<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-12-11T16:12:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.47320561"
                        xFract="0.16666667"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.94641114"
                        xFract="0.33333333"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.41961675"
                        xFract="0.5000"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="1.47320561"
                        yFract="0.16666667"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="2.94641114"
                        yFract="0.33333333"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="4.41961675"
                        yFract="0.5000"
                        z3="6.89543887"
                        zFract="0.83333333"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="1.37908781"
                        zFract="0.16666667"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="2.75817553"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="4.13726334"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.89282236"
                        xFract="0.66666667"
                        y3="5.89282236"
                        yFract="0.66666667"
                        z3="5.51635115"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="7.36602789"
                        xFract="0.83333333"
                        y3="7.36602789"
                        yFract="0.83333333"
                        z3="6.89543887"
                        zFract="0.83333333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
               </bondArray>
               <formula concise="Cu54">
                  <atomArray count="54" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3431.483999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s3;s4;s5;s2;s7;s2s4s8;s9;s4s6s10;s11;s8;s13;s8s10s14;s15;s10s12s16;s17;s2;s19;s2s4s20;s21;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s8s14s26;s31;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s35;s20;s37;s20s22s38;s39;s22s24s40;s41;s20s26s38;s43;s20s22s26s28s38s40s44;s45;s22s24s28s30s40s42s46;s47;s26s32s44;s49;s26s28s32s34s44s46s50;s51;s28s30s34s36s46s48s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">700.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">594.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">54</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 4</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47321"
                           xFract="0.16666717"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94641"
                           xFract="0.3333332"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41962"
                           xFract="0.50000037"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="6.89544"
                           zFract="0.83333347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
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                           xFract="0.83333357"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="4.13726"
                           zFract="0.4999996"/>
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                           id="a41"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.51635"
                           zFract="0.66666653"/>
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                           id="a42"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="1.47321"
                           yFract="0.16666717"
                           z3="6.89544"
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                           id="a43"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a44"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="2.75818"
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                           id="a46"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="2.94641"
                           yFract="0.3333332"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="4.41962"
                           yFract="0.50000037"
                           z3="6.89544"
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                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="1.37909"
                           zFract="0.16666693"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="2.75818"
                           zFract="0.33333387"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="4.13726"
                           zFract="0.4999996"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89282"
                           xFract="0.6666664"
                           y3="5.89282"
                           yFract="0.6666664"
                           z3="5.51635"
                           zFract="0.66666653"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36603"
                           xFract="0.83333357"
                           y3="7.36603"
                           yFract="0.83333357"
                           z3="6.89544"
                           zFract="0.83333347"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s3;s4;s5;s2;s7;s2s4s8;s9;s4s6s10;s11;s8;s13;s8s10s14;s15;s10s12s16;s17;s2;s19;s2s4s20;s21;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s8s14s26;s31;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s35;s20;s37;s20s22s38;s39;s22s24s40;s41;s20s26s38;s43;s20s22s26s28s38s40s44;s45;s22s24s28s30s40s42s46;s47;s26s32s44;s49;s26s28s32s34s44s46s50;s51;s28s30s34s36s46s48s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83726"
                           xFract="0.99977673"
                           y3="0.00662"
                           yFract="0.00074893"
                           z3="8.26525"
                           zFract="0.99887889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44658"
                           xFract="0.16365446"
                           y3="1.46779"
                           yFract="0.16605399"
                           z3="1.39824"
                           zFract="0.16898127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00631"
                           xFract="0.00071386"
                           y3="0.00453"
                           yFract="0.00051249"
                           z3="2.7604"
                           zFract="0.33360216"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46744"
                           xFract="0.16601439"
                           y3="1.48527"
                           yFract="0.16803154"
                           z3="4.13665"
                           zFract="0.49992588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83049"
                           xFract="0.99901083"
                           y3="0.00005"
                           yFract="0.00000566"
                           z3="5.50665"
                           zFract="0.66549426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47528"
                           xFract="0.16690135"
                           y3="1.46202"
                           yFract="0.16540122"
                           z3="6.89381"
                           zFract="0.83313648"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00906"
                           xFract="0.00102498"
                           y3="2.95251"
                           yFract="0.33402331"
                           z3="8.27448"
                           zFract="0.99999436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46171"
                           xFract="0.16536615"
                           y3="4.40932"
                           yFract="0.49883511"
                           z3="1.37459"
                           zFract="0.1661231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00533"
                           xFract="0.00060299"
                           y3="2.95298"
                           yFract="0.33407648"
                           z3="2.76363"
                           zFract="0.33399252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48927"
                           xFract="0.16848407"
                           y3="4.41834"
                           yFract="0.49985556"
                           z3="4.1443"
                           zFract="0.5008504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83275"
                           xFract="0.99926651"
                           y3="2.92957"
                           yFract="0.33142806"
                           z3="5.51694"
                           zFract="0.66673783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46081"
                           xFract="0.16526433"
                           y3="4.40995"
                           yFract="0.49890638"
                           z3="6.89516"
                           zFract="0.83329963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01134"
                           xFract="0.00128292"
                           y3="5.89087"
                           yFract="0.6664458"
                           z3="8.26462"
                           zFract="0.99880275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.48065"
                           xFract="0.16750887"
                           y3="7.37246"
                           yFract="0.83406101"
                           z3="1.36278"
                           zFract="0.16469583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00227"
                           xFract="0.00025681"
                           y3="5.92079"
                           yFract="0.6698307"
                           z3="2.75577"
                           zFract="0.33304261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46731"
                           xFract="0.16599969"
                           y3="7.37467"
                           yFract="0.83431103"
                           z3="4.13816"
                           zFract="0.50010836"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00235"
                           xFract="0.00026586"
                           y3="5.9002"
                           yFract="0.66750132"
                           z3="5.51196"
                           zFract="0.66613599"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47449"
                           xFract="0.16681198"
                           y3="7.36351"
                           yFract="0.83304848"
                           z3="6.89138"
                           zFract="0.8328428"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93016"
                           xFract="0.33149481"
                           y3="0.01028"
                           yFract="0.001163"
                           z3="8.26611"
                           zFract="0.99898282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.42583"
                           xFract="0.50070292"
                           y3="1.46267"
                           yFract="0.16547476"
                           z3="1.36689"
                           zFract="0.16519253"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93272"
                           xFract="0.33178442"
                           y3="8.83546"
                           yFract="0.9995731"
                           z3="2.75881"
                           zFract="0.33341001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43169"
                           xFract="0.50136587"
                           y3="1.47251"
                           yFract="0.16658797"
                           z3="4.13515"
                           zFract="0.4997446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93937"
                           xFract="0.33253675"
                           y3="8.8378"
                           yFract="0.99983783"
                           z3="5.50155"
                           zFract="0.66487791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41807"
                           xFract="0.49982501"
                           y3="1.47191"
                           yFract="0.16652009"
                           z3="6.88638"
                           zFract="0.83223854"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95936"
                           xFract="0.33479826"
                           y3="2.94569"
                           yFract="0.33325175"
                           z3="0.0036"
                           zFract="0.00043507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40008"
                           xFract="0.49778977"
                           y3="4.42073"
                           yFract="0.50012594"
                           z3="1.39236"
                           zFract="0.16827065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95505"
                           xFract="0.33431066"
                           y3="2.94468"
                           yFract="0.33313748"
                           z3="2.75363"
                           zFract="0.33278399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42861"
                           xFract="0.50101742"
                           y3="4.4235"
                           yFract="0.50043932"
                           z3="4.14385"
                           zFract="0.50079602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95803"
                           xFract="0.33464779"
                           y3="2.94782"
                           yFract="0.33349272"
                           z3="5.51176"
                           zFract="0.66611182"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41581"
                           xFract="0.49956933"
                           y3="4.42982"
                           yFract="0.50115431"
                           z3="6.90985"
                           zFract="0.83507496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95818"
                           xFract="0.33466476"
                           y3="5.88963"
                           yFract="0.66630551"
                           z3="8.26597"
                           zFract="0.9989659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41218"
                           xFract="0.49915867"
                           y3="7.38143"
                           yFract="0.8350758"
                           z3="1.39204"
                           zFract="0.16823198"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95334"
                           xFract="0.33411721"
                           y3="5.88841"
                           yFract="0.66616749"
                           z3="2.77223"
                           zFract="0.33503185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42759"
                           xFract="0.50090203"
                           y3="7.37438"
                           yFract="0.83427822"
                           z3="4.13388"
                           zFract="0.49959111"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94875"
                           xFract="0.33359793"
                           y3="5.90172"
                           yFract="0.66767328"
                           z3="5.5104"
                           zFract="0.66594746"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41936"
                           xFract="0.49997095"
                           y3="7.36546"
                           yFract="0.83326908"
                           z3="6.90382"
                           zFract="0.83434621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90269"
                           xFract="0.66778302"
                           y3="8.83034"
                           yFract="0.99899386"
                           z3="0.00692"
                           zFract="0.0008363"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36187"
                           xFract="0.83286294"
                           y3="1.47887"
                           yFract="0.16730749"
                           z3="1.37599"
                           zFract="0.16629229"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88766"
                           xFract="0.66608264"
                           y3="0.00835"
                           yFract="0.00094465"
                           z3="2.76833"
                           zFract="0.33456053"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37716"
                           xFract="0.83459273"
                           y3="1.45831"
                           yFract="0.1649815"
                           z3="4.15071"
                           zFract="0.50162507"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89891"
                           xFract="0.66735538"
                           y3="8.81414"
                           yFract="0.99716112"
                           z3="5.51896"
                           zFract="0.66698196"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37157"
                           xFract="0.83396032"
                           y3="1.47715"
                           yFract="0.16711291"
                           z3="6.90175"
                           zFract="0.83409605"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8920"
                           xFract="0.66657363"
                           y3="2.94431"
                           yFract="0.33309562"
                           z3="0.00416"
                           zFract="0.00050275"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35315"
                           xFract="0.83187643"
                           y3="4.41659"
                           yFract="0.49965758"
                           z3="1.37725"
                           zFract="0.16644457"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89471"
                           xFract="0.66688022"
                           y3="2.94586"
                           yFract="0.33327098"
                           z3="2.75559"
                           zFract="0.33302086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3653"
                           xFract="0.83325098"
                           y3="4.39532"
                           yFract="0.49725126"
                           z3="4.1476"
                           zFract="0.50124921"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89053"
                           xFract="0.66640733"
                           y3="2.94078"
                           yFract="0.33269627"
                           z3="5.52258"
                           zFract="0.66741944"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36492"
                           xFract="0.83320799"
                           y3="4.42632"
                           yFract="0.50075835"
                           z3="6.89831"
                           zFract="0.83368031"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88862"
                           xFract="0.66619125"
                           y3="5.90441"
                           yFract="0.6679776"
                           z3="8.27323"
                           zFract="0.99984329"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36856"
                           xFract="0.83361979"
                           y3="7.36361"
                           yFract="0.83305979"
                           z3="1.37115"
                           zFract="0.16570736"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88139"
                           xFract="0.6653733"
                           y3="5.89902"
                           yFract="0.66736782"
                           z3="2.76117"
                           zFract="0.33369522"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36672"
                           xFract="0.83341163"
                           y3="7.34975"
                           yFract="0.83149178"
                           z3="4.11475"
                           zFract="0.4972792"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8951"
                           xFract="0.66692434"
                           y3="5.88693"
                           yFract="0.66600006"
                           z3="5.51099"
                           zFract="0.66601876"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36469"
                           xFract="0.83318197"
                           y3="7.3743"
                           yFract="0.83426917"
                           z3="6.90156"
                           zFract="0.83407309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18;s19;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s30s34;s23s31s35;s32;;s20s22s38;s5s11s39;s34s36;s1s5s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s41s51;s28s30s34s36s46s48s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83531"
                           xFract="0.99955613"
                           y3="0.01319"
                           yFract="0.00149221"
                           z3="8.25604"
                           zFract="0.99776583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42017"
                           xFract="0.16066665"
                           y3="1.46247"
                           yFract="0.16545213"
                           z3="1.41723"
                           zFract="0.17127626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01252"
                           xFract="0.00141641"
                           y3="0.00894"
                           yFract="0.0010114"
                           z3="2.76259"
                           zFract="0.33386683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46174"
                           xFract="0.16536954"
                           y3="1.49731"
                           yFract="0.16939365"
                           z3="4.13605"
                           zFract="0.49985336"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82179"
                           xFract="0.99802658"
                           y3="0.00003"
                           yFract="0.00000339"
                           z3="5.49703"
                           zFract="0.66433165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47736"
                           xFract="0.16713666"
                           y3="1.45097"
                           yFract="0.16415111"
                           z3="6.89213"
                           zFract="0.83293344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0180"
                           xFract="0.00203638"
                           y3="2.95853"
                           yFract="0.33470436"
                           z3="8.27443"
                           zFract="0.99998832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45037"
                           xFract="0.16408323"
                           y3="4.39916"
                           yFract="0.49768569"
                           z3="1.37016"
                           zFract="0.16558772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01054"
                           xFract="0.00119241"
                           y3="2.95957"
                           yFract="0.33482202"
                           z3="2.7691"
                           zFract="0.33465358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50518"
                           xFract="0.170284"
                           y3="4.41706"
                           yFract="0.49971075"
                           z3="4.15129"
                           zFract="0.50169516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82634"
                           xFract="0.99854133"
                           y3="2.91287"
                           yFract="0.32953875"
                           z3="5.51757"
                           zFract="0.66681397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44857"
                           xFract="0.16387959"
                           y3="4.40031"
                           yFract="0.49781579"
                           z3="6.89478"
                           zFract="0.8332537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02259"
                           xFract="0.00255565"
                           y3="5.88893"
                           yFract="0.66622632"
                           z3="8.25478"
                           zFract="0.99761356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.48808"
                           xFract="0.16834944"
                           y3="7.37882"
                           yFract="0.83478053"
                           z3="1.34653"
                           zFract="0.16273197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00459"
                           xFract="0.00051928"
                           y3="5.94842"
                           yFract="0.67295654"
                           z3="2.75334"
                           zFract="0.33274894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46145"
                           xFract="0.16533673"
                           y3="7.38325"
                           yFract="0.8352817"
                           z3="4.13905"
                           zFract="0.50021592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00465"
                           xFract="0.00052606"
                           y3="5.9075"
                           yFract="0.66832718"
                           z3="5.50756"
                           zFract="0.66560423"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47578"
                           xFract="0.16695792"
                           y3="7.36104"
                           yFract="0.83276904"
                           z3="6.8873"
                           zFract="0.83234972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91402"
                           xFract="0.32966886"
                           y3="0.02054"
                           yFract="0.00232373"
                           z3="8.25775"
                           zFract="0.99797249"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43199"
                           xFract="0.50139981"
                           y3="1.45213"
                           yFract="0.16428234"
                           z3="1.35477"
                           zFract="0.16372779"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91909"
                           xFract="0.33024244"
                           y3="8.83181"
                           yFract="0.99916016"
                           z3="2.75948"
                           zFract="0.33349098"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44368"
                           xFract="0.50272232"
                           y3="1.47177"
                           yFract="0.16650426"
                           z3="4.13308"
                           zFract="0.49949443"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9324"
                           xFract="0.33174822"
                           y3="8.83639"
                           yFract="0.99967831"
                           z3="5.48681"
                           zFract="0.66309654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41657"
                           xFract="0.49965532"
                           y3="1.4705"
                           yFract="0.16636058"
                           z3="6.87736"
                           zFract="0.83114845"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97215"
                           xFract="0.33624522"
                           y3="2.94487"
                           yFract="0.33315898"
                           z3="0.00719"
                           zFract="0.00086893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38075"
                           xFract="0.49560293"
                           y3="4.42187"
                           yFract="0.50025491"
                           z3="1.40553"
                           zFract="0.16986228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96365"
                           xFract="0.3352836"
                           y3="2.94288"
                           yFract="0.33293385"
                           z3="2.74911"
                           zFract="0.33223773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43758"
                           xFract="0.50203222"
                           y3="4.42731"
                           yFract="0.50087035"
                           z3="4.15041"
                           zFract="0.50158881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96962"
                           xFract="0.33595899"
                           y3="2.94921"
                           yFract="0.33364997"
                           z3="5.50723"
                           zFract="0.66556435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41209"
                           xFract="0.49914848"
                           y3="4.43995"
                           yFract="0.50230034"
                           z3="6.92412"
                           zFract="0.83679953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96978"
                           xFract="0.3359771"
                           y3="5.88646"
                           yFract="0.66594688"
                           z3="8.25752"
                           zFract="0.99794469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40471"
                           xFract="0.49831357"
                           y3="7.39679"
                           yFract="0.83681351"
                           z3="1.40488"
                           zFract="0.16978373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96015"
                           xFract="0.33488763"
                           y3="5.88409"
                           yFract="0.66567876"
                           z3="2.7862"
                           zFract="0.33672017"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43549"
                           xFract="0.50179577"
                           y3="7.38271"
                           yFract="0.83522061"
                           z3="4.13052"
                           zFract="0.49918505"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95109"
                           xFract="0.33386266"
                           y3="5.91058"
                           yFract="0.66867563"
                           z3="5.50451"
                           zFract="0.66523563"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41907"
                           xFract="0.49993815"
                           y3="7.36496"
                           yFract="0.83321252"
                           z3="6.91213"
                           zFract="0.8353505"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91248"
                           xFract="0.66889058"
                           y3="8.82152"
                           yFract="0.99799604"
                           z3="0.01376"
                           zFract="0.00166293"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3578"
                           xFract="0.83240249"
                           y3="1.48451"
                           yFract="0.16794556"
                           z3="1.37295"
                           zFract="0.1659249"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88264"
                           xFract="0.66551472"
                           y3="0.01667"
                           yFract="0.00188591"
                           z3="2.77838"
                           zFract="0.3357751"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38814"
                           xFract="0.83583492"
                           y3="1.44354"
                           yFract="0.16331054"
                           z3="4.16403"
                           zFract="0.50323483"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90502"
                           xFract="0.66804661"
                           y3="8.7892"
                           yFract="0.99433961"
                           z3="5.52157"
                           zFract="0.66729738"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37701"
                           xFract="0.83457576"
                           y3="1.48104"
                           yFract="0.16755299"
                           z3="6.90806"
                           zFract="0.83485863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8911"
                           xFract="0.66647182"
                           y3="2.94226"
                           yFract="0.3328637"
                           z3="0.00826"
                           zFract="0.00099824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34041"
                           xFract="0.83043513"
                           y3="4.41369"
                           yFract="0.49932949"
                           z3="1.37544"
                           zFract="0.16622582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89657"
                           xFract="0.66709065"
                           y3="2.94525"
                           yFract="0.33320197"
                           z3="2.75304"
                           zFract="0.33271269"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36461"
                           xFract="0.83317292"
                           y3="4.37125"
                           yFract="0.49452817"
                           z3="4.15784"
                           zFract="0.50248675"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88825"
                           xFract="0.66614939"
                           y3="2.93518"
                           yFract="0.33206273"
                           z3="5.52884"
                           zFract="0.66817598"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36382"
                           xFract="0.83308355"
                           y3="4.43297"
                           yFract="0.50151068"
                           z3="6.90117"
                           zFract="0.83402595"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88438"
                           xFract="0.66571157"
                           y3="5.91594"
                           yFract="0.66928201"
                           z3="8.27203"
                           zFract="0.99969827"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37109"
                           xFract="0.83390602"
                           y3="7.36124"
                           yFract="0.83279167"
                           z3="1.36327"
                           zFract="0.16475504"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87003"
                           xFract="0.66408812"
                           y3="5.90511"
                           yFract="0.66805679"
                           z3="2.7641"
                           zFract="0.33404932"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36738"
                           xFract="0.8334863"
                           y3="7.3336"
                           yFract="0.8296647"
                           z3="4.09237"
                           zFract="0.49457451"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8974"
                           xFract="0.66718455"
                           y3="5.88111"
                           yFract="0.66534163"
                           z3="5.50569"
                           zFract="0.66537824"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36342"
                           xFract="0.83303829"
                           y3="7.38244"
                           yFract="0.83519006"
                           z3="6.90763"
                           zFract="0.83480666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18;s19;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s30s34;s23s31s35;s32;;s20s22s38;s5s11s39;s34s36;s1s5s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s41s51;s28s30s34s36s46s48s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83338"
                           xFract="0.99933778"
                           y3="0.01965"
                           yFract="0.00222304"
                           z3="8.24697"
                           zFract="0.9966697"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39419"
                           xFract="0.15772748"
                           y3="1.45736"
                           yFract="0.16487402"
                           z3="1.43587"
                           zFract="0.17352896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0185"
                           xFract="0.00209294"
                           y3="0.01314"
                           yFract="0.00148655"
                           z3="2.76473"
                           zFract="0.33412546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45619"
                           xFract="0.16474166"
                           y3="1.50926"
                           yFract="0.17074557"
                           z3="4.13548"
                           zFract="0.49978448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81322"
                           xFract="0.99705704"
                           y3="8.83908"
                           yFract="0.99998263"
                           z3="5.4876"
                           zFract="0.66319201"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47944"
                           xFract="0.16737198"
                           y3="1.44023"
                           yFract="0.16293607"
                           z3="6.89034"
                           zFract="0.83271712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02673"
                           xFract="0.00302402"
                           y3="2.96438"
                           yFract="0.33536618"
                           z3="8.27437"
                           zFract="0.99998106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43933"
                           xFract="0.16283425"
                           y3="4.38931"
                           yFract="0.49657134"
                           z3="1.36589"
                           zFract="0.16507168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0155"
                           xFract="0.00175355"
                           y3="2.96618"
                           yFract="0.33556982"
                           z3="2.77458"
                           zFract="0.33531586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52076"
                           xFract="0.17204659"
                           y3="4.41577"
                           yFract="0.49956481"
                           z3="4.15822"
                           zFract="0.50253267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82007"
                           xFract="0.997832"
                           y3="2.89643"
                           yFract="0.32767886"
                           z3="5.51832"
                           zFract="0.66690461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43665"
                           xFract="0.16253106"
                           y3="4.39075"
                           yFract="0.49673425"
                           z3="6.89423"
                           zFract="0.83318723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03364"
                           xFract="0.00380576"
                           y3="5.88701"
                           yFract="0.66600911"
                           z3="8.24512"
                           zFract="0.99644612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.49549"
                           xFract="0.16918775"
                           y3="7.38502"
                           yFract="0.83548195"
                           z3="1.33039"
                           zFract="0.1607814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00703"
                           xFract="0.00079532"
                           y3="5.97539"
                           yFract="0.67600771"
                           z3="2.75083"
                           zFract="0.3324456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45566"
                           xFract="0.1646817"
                           y3="7.39167"
                           yFract="0.83623427"
                           z3="4.13992"
                           zFract="0.50032106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00685"
                           xFract="0.00077495"
                           y3="5.91467"
                           yFract="0.66913834"
                           z3="5.50315"
                           zFract="0.66507127"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47706"
                           xFract="0.16710272"
                           y3="7.35867"
                           yFract="0.83250092"
                           z3="6.8832"
                           zFract="0.83185423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89811"
                           xFract="0.32786893"
                           y3="0.03077"
                           yFract="0.00348107"
                           z3="8.24951"
                           zFract="0.99697666"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43806"
                           xFract="0.50208652"
                           y3="1.44157"
                           yFract="0.16308767"
                           z3="1.34283"
                           zFract="0.16228481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9056"
                           xFract="0.32871629"
                           y3="8.82839"
                           yFract="0.99877325"
                           z3="2.76021"
                           zFract="0.3335792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4555"
                           xFract="0.50405954"
                           y3="1.47097"
                           yFract="0.16641375"
                           z3="4.13108"
                           zFract="0.49925273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9256"
                           xFract="0.33097892"
                           y3="8.83502"
                           yFract="0.99952332"
                           z3="5.47221"
                           zFract="0.66133209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41516"
                           xFract="0.4994958"
                           y3="1.46887"
                           yFract="0.16617617"
                           z3="6.86844"
                           zFract="0.83007044"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98461"
                           xFract="0.33765484"
                           y3="2.94388"
                           yFract="0.33304698"
                           z3="0.01076"
                           zFract="0.00130038"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36184"
                           xFract="0.4934636"
                           y3="4.42306"
                           yFract="0.50038954"
                           z3="1.4185"
                           zFract="0.17142975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97214"
                           xFract="0.33624409"
                           y3="2.94095"
                           yFract="0.3327155"
                           z3="2.74466"
                           zFract="0.33169994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44648"
                           xFract="0.50303909"
                           y3="4.43096"
                           yFract="0.50128328"
                           z3="4.15691"
                           zFract="0.50237435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98115"
                           xFract="0.33726341"
                           y3="2.95057"
                           yFract="0.33380383"
                           z3="5.50284"
                           zFract="0.66503381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40853"
                           xFract="0.49874573"
                           y3="4.44991"
                           yFract="0.50342714"
                           z3="6.93811"
                           zFract="0.83849026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98106"
                           xFract="0.33725322"
                           y3="5.88332"
                           yFract="0.66559165"
                           z3="8.24928"
                           zFract="0.99694887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39718"
                           xFract="0.49746169"
                           y3="7.41204"
                           yFract="0.83853877"
                           z3="1.41752"
                           zFract="0.17131131"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9667"
                           xFract="0.33562865"
                           y3="5.87994"
                           yFract="0.66520926"
                           z3="2.8000"
                           zFract="0.33838794"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44323"
                           xFract="0.50267141"
                           y3="7.39097"
                           yFract="0.83615508"
                           z3="4.12724"
                           zFract="0.49878865"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95344"
                           xFract="0.33412852"
                           y3="5.91938"
                           yFract="0.66967119"
                           z3="5.49873"
                           zFract="0.6645371"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4187"
                           xFract="0.49989629"
                           y3="7.36461"
                           yFract="0.83317292"
                           z3="6.9203"
                           zFract="0.83633787"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92213"
                           xFract="0.6699823"
                           y3="8.81285"
                           yFract="0.99701518"
                           z3="0.02047"
                           zFract="0.00247386"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3539"
                           xFract="0.83196128"
                           y3="1.49012"
                           yFract="0.16858023"
                           z3="1.37001"
                           zFract="0.16556959"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8779"
                           xFract="0.66497847"
                           y3="0.02491"
                           yFract="0.00281812"
                           z3="2.78823"
                           zFract="0.3369655"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39877"
                           xFract="0.83703751"
                           y3="1.42904"
                           yFract="0.16167013"
                           z3="4.17708"
                           zFract="0.50481196"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91114"
                           xFract="0.66873898"
                           y3="8.76459"
                           yFract="0.99155543"
                           z3="5.52418"
                           zFract="0.66761281"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38224"
                           xFract="0.83516744"
                           y3="1.48483"
                           yFract="0.16798176"
                           z3="6.91433"
                           zFract="0.83561638"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89004"
                           xFract="0.6663519"
                           y3="2.94032"
                           yFract="0.33264423"
                           z3="0.01226"
                           zFract="0.00148166"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32793"
                           xFract="0.82902324"
                           y3="4.41101"
                           yFract="0.4990263"
                           z3="1.37369"
                           zFract="0.16601433"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89837"
                           xFract="0.66729429"
                           y3="2.94454"
                           yFract="0.33312164"
                           z3="2.75055"
                           zFract="0.33241176"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36397"
                           xFract="0.83310052"
                           y3="4.34763"
                           yFract="0.491856"
                           z3="4.16788"
                           zFract="0.50370011"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88598"
                           xFract="0.66589258"
                           y3="2.92964"
                           yFract="0.33143598"
                           z3="5.53517"
                           zFract="0.66894098"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36276"
                           xFract="0.83296363"
                           y3="4.43952"
                           yFract="0.50225169"
                           z3="6.90401"
                           zFract="0.83436918"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88007"
                           xFract="0.66522397"
                           y3="5.92735"
                           yFract="0.67057285"
                           z3="8.27102"
                           zFract="0.99957621"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37365"
                           xFract="0.83419563"
                           y3="7.35892"
                           yFract="0.8325292"
                           z3="1.35552"
                           zFract="0.16381843"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85884"
                           xFract="0.66282218"
                           y3="5.91098"
                           yFract="0.66872088"
                           z3="2.76688"
                           zFract="0.33438529"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36796"
                           xFract="0.83355191"
                           y3="7.31774"
                           yFract="0.82787043"
                           z3="4.07029"
                           zFract="0.49190608"/>
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                           id="a53"
                           x3="5.89973"
                           xFract="0.66744814"
                           y3="5.87548"
                           yFract="0.66470469"
                           z3="5.50051"
                           zFract="0.66475222"/>
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                           id="a54"
                           x3="7.36229"
                           xFract="0.83291046"
                           y3="7.39029"
                           yFract="0.83607815"
                           z3="6.91361"
                           zFract="0.83552936"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18;s19;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s30s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s5s41s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8315"
                           xFract="0.99912509"
                           y3="0.02595"
                           yFract="0.00293577"
                           z3="8.23809"
                           zFract="0.99559652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36886"
                           xFract="0.15486184"
                           y3="1.45255"
                           yFract="0.16432986"
                           z3="1.45399"
                           zFract="0.17571881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02414"
                           xFract="0.00273101"
                           y3="0.01697"
                           yFract="0.00191985"
                           z3="2.76679"
                           zFract="0.33437441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45087"
                           xFract="0.1641398"
                           y3="1.52109"
                           yFract="0.17208393"
                           z3="4.13495"
                           zFract="0.49972043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80483"
                           xFract="0.99610786"
                           y3="8.83863"
                           yFract="0.99993172"
                           z3="5.47847"
                           zFract="0.66208863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48151"
                           xFract="0.16760616"
                           y3="1.42994"
                           yFract="0.16177195"
                           z3="6.88836"
                           zFract="0.83247783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03509"
                           xFract="0.0039698"
                           y3="2.96996"
                           yFract="0.33599746"
                           z3="8.27429"
                           zFract="0.9999714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42874"
                           xFract="0.16163619"
                           y3="4.37989"
                           yFract="0.49550563"
                           z3="1.36185"
                           zFract="0.16458343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02008"
                           xFract="0.00227169"
                           y3="2.97284"
                           yFract="0.33632328"
                           z3="2.7801"
                           zFract="0.33598296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53588"
                           xFract="0.17375715"
                           y3="4.41447"
                           yFract="0.49941774"
                           z3="4.16506"
                           zFract="0.50335931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81402"
                           xFract="0.99714755"
                           y3="2.88041"
                           yFract="0.32586649"
                           z3="5.51922"
                           zFract="0.66701338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42522"
                           xFract="0.16123796"
                           y3="4.3813"
                           yFract="0.49566515"
                           z3="6.89341"
                           zFract="0.83308814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04441"
                           xFract="0.00502419"
                           y3="5.88513"
                           yFract="0.66579642"
                           z3="8.23569"
                           zFract="0.99530648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50285"
                           xFract="0.1700204"
                           y3="7.39099"
                           yFract="0.83615734"
                           z3="1.31444"
                           zFract="0.1588538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00969"
                           xFract="0.00109625"
                           y3="6.0014"
                           yFract="0.67895027"
                           z3="2.74815"
                           zFract="0.33212172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44998"
                           xFract="0.16403911"
                           y3="7.39987"
                           yFract="0.83716196"
                           z3="4.14077"
                           zFract="0.50042379"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00891"
                           xFract="0.00100801"
                           y3="5.92164"
                           yFract="0.66992687"
                           z3="5.49873"
                           zFract="0.6645371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47835"
                           xFract="0.16724866"
                           y3="7.35643"
                           yFract="0.8322475"
                           z3="6.87905"
                           zFract="0.83135269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88255"
                           xFract="0.32610859"
                           y3="0.04095"
                           yFract="0.00463275"
                           z3="8.24145"
                           zFract="0.99600259"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44399"
                           xFract="0.50275739"
                           y3="1.43098"
                           yFract="0.1618896"
                           z3="1.33112"
                           zFract="0.16086962"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89229"
                           xFract="0.3272105"
                           y3="8.82532"
                           yFract="0.99842594"
                           z3="2.76103"
                           zFract="0.3336783"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46707"
                           xFract="0.50536848"
                           y3="1.47006"
                           yFract="0.1663108"
                           z3="4.1292"
                           zFract="0.49902552"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91902"
                           xFract="0.33023452"
                           y3="8.83372"
                           yFract="0.99937625"
                           z3="5.45781"
                           zFract="0.65959181"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41388"
                           xFract="0.49935099"
                           y3="1.46693"
                           yFract="0.1659567"
                           z3="6.85967"
                           zFract="0.82901056"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9966"
                           xFract="0.3390113"
                           y3="2.94264"
                           yFract="0.33290669"
                           z3="0.01428"
                           zFract="0.00172578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34354"
                           xFract="0.49139329"
                           y3="4.42434"
                           yFract="0.50053435"
                           z3="1.43117"
                           zFract="0.17296095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98049"
                           xFract="0.33718874"
                           y3="2.93881"
                           yFract="0.3324734"
                           z3="2.74033"
                           zFract="0.33117665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45528"
                           xFract="0.50403465"
                           y3="4.43438"
                           yFract="0.5016702"
                           z3="4.16335"
                           zFract="0.50315265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99258"
                           xFract="0.3385565"
                           y3="2.95188"
                           yFract="0.33395203"
                           z3="5.49864"
                           zFract="0.66452623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40524"
                           xFract="0.49837353"
                           y3="4.45961"
                           yFract="0.50452452"
                           z3="6.95168"
                           zFract="0.84013023"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99185"
                           xFract="0.33847392"
                           y3="5.88027"
                           yFract="0.6652466"
                           z3="8.24138"
                           zFract="0.99599413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38958"
                           xFract="0.49660188"
                           y3="7.42715"
                           yFract="0.8402482"
                           z3="1.42983"
                           zFract="0.17279901"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97289"
                           xFract="0.33632894"
                           y3="5.87607"
                           yFract="0.66477144"
                           z3="2.81355"
                           zFract="0.34002549"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45071"
                           xFract="0.50351764"
                           y3="7.39913"
                           yFract="0.83707824"
                           z3="4.12407"
                           zFract="0.49840555"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9558"
                           xFract="0.33439551"
                           y3="5.92809"
                           yFract="0.67065657"
                           z3="5.49313"
                           zFract="0.66386033"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4182"
                           xFract="0.49983972"
                           y3="7.36449"
                           yFract="0.83315935"
                           z3="6.92826"
                           zFract="0.83729986"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93154"
                           xFract="0.67104687"
                           y3="8.80441"
                           yFract="0.99606035"
                           z3="0.02699"
                           zFract="0.00326182"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35024"
                           xFract="0.83154721"
                           y3="1.49567"
                           yFract="0.16920811"
                           z3="1.36722"
                           zFract="0.16523241"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87358"
                           xFract="0.66448974"
                           y3="0.03304"
                           yFract="0.00373788"
                           z3="2.79776"
                           zFract="0.33811723"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40889"
                           xFract="0.83818241"
                           y3="1.41494"
                           yFract="0.16007497"
                           z3="4.18973"
                           zFract="0.50634074"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91728"
                           xFract="0.66943361"
                           y3="8.74046"
                           yFract="0.98882556"
                           z3="5.52677"
                           zFract="0.66792582"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38718"
                           xFract="0.83572631"
                           y3="1.48848"
                           yFract="0.16839469"
                           z3="6.92057"
                           zFract="0.8363705"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88876"
                           xFract="0.66620709"
                           y3="2.93853"
                           yFract="0.33244172"
                           z3="0.0161"
                           zFract="0.00194573"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31583"
                           xFract="0.82765434"
                           y3="4.40866"
                           yFract="0.49876044"
                           z3="1.37202"
                           zFract="0.16581251"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90007"
                           xFract="0.66748661"
                           y3="2.94368"
                           yFract="0.33302435"
                           z3="2.74813"
                           zFract="0.3321193"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36341"
                           xFract="0.83303716"
                           y3="4.32464"
                           yFract="0.48925509"
                           z3="4.17765"
                           zFract="0.50488084"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88374"
                           xFract="0.66563916"
                           y3="2.92419"
                           yFract="0.33081941"
                           z3="5.54159"
                           zFract="0.66971686"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36173"
                           xFract="0.8328471"
                           y3="4.44593"
                           yFract="0.50297687"
                           z3="6.90681"
                           zFract="0.83470756"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87568"
                           xFract="0.66472732"
                           y3="5.93858"
                           yFract="0.67184332"
                           z3="8.27029"
                           zFract="0.99948799"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37625"
                           xFract="0.83448978"
                           y3="7.3567"
                           yFract="0.83227805"
                           z3="1.34796"
                           zFract="0.16290479"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84787"
                           xFract="0.66158112"
                           y3="5.91655"
                           yFract="0.66935102"
                           z3="2.76942"
                           zFract="0.33469226"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3684"
                           xFract="0.83360169"
                           y3="7.30233"
                           yFract="0.82612706"
                           z3="4.04865"
                           zFract="0.48929083"/>
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                           id="a53"
                           x3="5.90212"
                           xFract="0.66771853"
                           y3="5.8701"
                           yFract="0.66409604"
                           z3="5.49552"
                           zFract="0.66414917"/>
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                           id="a54"
                           x3="7.36138"
                           xFract="0.83280751"
                           y3="7.39772"
                           yFract="0.83691872"
                           z3="6.91945"
                           zFract="0.83623514"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18;s19;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s5s41s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82969"
                           xFract="0.99892032"
                           y3="0.03203"
                           yFract="0.00362362"
                           z3="8.22949"
                           zFract="0.99455719"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34434"
                           xFract="0.15208785"
                           y3="1.44814"
                           yFract="0.16383095"
                           z3="1.47141"
                           zFract="0.17782407"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02929"
                           xFract="0.00331364"
                           y3="0.02032"
                           yFract="0.00229884"
                           z3="2.76881"
                           zFract="0.33461854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44585"
                           xFract="0.16357188"
                           y3="1.53277"
                           yFract="0.17340531"
                           z3="4.13448"
                           zFract="0.49966363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79672"
                           xFract="0.99519036"
                           y3="8.83784"
                           yFract="0.99984235"
                           z3="5.46976"
                           zFract="0.661036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48353"
                           xFract="0.16783469"
                           y3="1.42025"
                           yFract="0.1606757"
                           z3="6.88611"
                           zFract="0.83220591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04297"
                           xFract="0.00486128"
                           y3="2.97518"
                           yFract="0.33658801"
                           z3="8.27418"
                           zFract="0.9999581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41876"
                           xFract="0.16050713"
                           y3="4.37103"
                           yFract="0.49450328"
                           z3="1.3581"
                           zFract="0.16413023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02418"
                           xFract="0.00273553"
                           y3="2.97957"
                           yFract="0.33708466"
                           z3="2.78566"
                           zFract="0.33665491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55041"
                           xFract="0.17540096"
                           y3="4.41313"
                           yFract="0.49926614"
                           z3="4.17178"
                           zFract="0.50417144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80826"
                           xFract="0.99649591"
                           y3="2.8649"
                           yFract="0.32411181"
                           z3="5.52037"
                           zFract="0.66715236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41441"
                           xFract="0.16001501"
                           y3="4.3720"
                           yFract="0.49461302"
                           z3="6.89222"
                           zFract="0.83294432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05483"
                           xFract="0.00620303"
                           y3="5.88331"
                           yFract="0.66559052"
                           z3="8.22658"
                           zFract="0.99420551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.51014"
                           xFract="0.17084513"
                           y3="7.39666"
                           yFract="0.8367988"
                           z3="1.29869"
                           zFract="0.15695037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01269"
                           xFract="0.00143564"
                           y3="6.0262"
                           yFract="0.68175595"
                           z3="2.74522"
                           zFract="0.33176762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44444"
                           xFract="0.16341236"
                           y3="7.40777"
                           yFract="0.8380557"
                           z3="4.14159"
                           zFract="0.50052289"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01078"
                           xFract="0.00121956"
                           y3="5.92835"
                           yFract="0.67068598"
                           z3="5.49428"
                           zFract="0.66399931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47965"
                           xFract="0.16739574"
                           y3="7.3544"
                           yFract="0.83201784"
                           z3="6.87486"
                           zFract="0.83084632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86746"
                           xFract="0.32440143"
                           y3="0.05104"
                           yFract="0.00577426"
                           z3="8.23364"
                           zFract="0.99505873"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44974"
                           xFract="0.5034079"
                           y3="1.42035"
                           yFract="0.16068701"
                           z3="1.31973"
                           zFract="0.15949311"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87923"
                           xFract="0.32573299"
                           y3="8.82271"
                           yFract="0.99813066"
                           z3="2.76195"
                           zFract="0.33378949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47831"
                           xFract="0.50664008"
                           y3="1.46906"
                           yFract="0.16619767"
                           z3="4.12749"
                           zFract="0.49881886"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91275"
                           xFract="0.32952518"
                           y3="8.83253"
                           yFract="0.99924162"
                           z3="5.44368"
                           zFract="0.65788416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41275"
                           xFract="0.49922315"
                           y3="1.46457"
                           yFract="0.16568971"
                           z3="6.8511"
                           zFract="0.82797485"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0080"
                           xFract="0.340301"
                           y3="2.94108"
                           yFract="0.33273021"
                           z3="0.01773"
                           zFract="0.00214272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32603"
                           xFract="0.48941235"
                           y3="4.42574"
                           yFract="0.50069274"
                           z3="1.44347"
                           zFract="0.17444744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98862"
                           xFract="0.3381085"
                           y3="2.93638"
                           yFract="0.33219849"
                           z3="2.73617"
                           zFract="0.3306739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46395"
                           xFract="0.50501551"
                           y3="4.43749"
                           yFract="0.50202204"
                           z3="4.16968"
                           zFract="0.50391765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0039"
                           xFract="0.33983716"
                           y3="2.95313"
                           yFract="0.33409345"
                           z3="5.4947"
                           zFract="0.66405007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40231"
                           xFract="0.49804205"
                           y3="4.46895"
                           yFract="0.50558117"
                           z3="6.96468"
                           zFract="0.84170132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00198"
                           xFract="0.33961995"
                           y3="5.87736"
                           yFract="0.66491738"
                           z3="8.23392"
                           zFract="0.99509257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38189"
                           xFract="0.4957319"
                           y3="7.44207"
                           yFract="0.84193612"
                           z3="1.44175"
                           zFract="0.17423957"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97864"
                           xFract="0.33697945"
                           y3="5.87258"
                           yFract="0.66437661"
                           z3="2.82682"
                           zFract="0.34162921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45785"
                           xFract="0.5043254"
                           y3="7.40717"
                           yFract="0.83798782"
                           z3="4.12103"
                           zFract="0.49803815"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95819"
                           xFract="0.3346659"
                           y3="5.93671"
                           yFract="0.67163177"
                           z3="5.48773"
                           zFract="0.66320772"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41755"
                           xFract="0.49976618"
                           y3="7.36468"
                           yFract="0.83318084"
                           z3="6.93593"
                           zFract="0.8382268"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94066"
                           xFract="0.67207864"
                           y3="8.79627"
                           yFract="0.99513945"
                           z3="0.03326"
                           zFract="0.00401957"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3469"
                           xFract="0.83116935"
                           y3="1.50114"
                           yFract="0.16982694"
                           z3="1.36463"
                           zFract="0.1649194"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86983"
                           xFract="0.6640655"
                           y3="0.04103"
                           yFract="0.00464181"
                           z3="2.80689"
                           zFract="0.33922061"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41831"
                           xFract="0.83924811"
                           y3="1.40136"
                           yFract="0.15853863"
                           z3="4.20182"
                           zFract="0.50780186"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92346"
                           xFract="0.67013277"
                           y3="8.71694"
                           yFract="0.98616469"
                           z3="5.52933"
                           zFract="0.6682352"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39172"
                           xFract="0.83623993"
                           y3="1.49196"
                           yFract="0.16878839"
                           z3="6.92676"
                           zFract="0.83711858"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88717"
                           xFract="0.66602721"
                           y3="2.93694"
                           yFract="0.33226184"
                           z3="0.01971"
                           zFract="0.00238201"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30421"
                           xFract="0.82633975"
                           y3="4.40672"
                           yFract="0.49854097"
                           z3="1.37046"
                           zFract="0.16562398"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90162"
                           xFract="0.66766196"
                           y3="2.94265"
                           yFract="0.33290783"
                           z3="2.74581"
                           zFract="0.33183892"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36292"
                           xFract="0.83298173"
                           y3="4.30245"
                           yFract="0.48674469"
                           z3="4.18709"
                           zFract="0.50602169"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88152"
                           xFract="0.66538801"
                           y3="2.91887"
                           yFract="0.33021755"
                           z3="5.54814"
                           zFract="0.67050844"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36075"
                           xFract="0.83273623"
                           y3="4.45215"
                           yFract="0.50368055"
                           z3="6.90957"
                           zFract="0.83504112"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87119"
                           xFract="0.66421936"
                           y3="5.94959"
                           yFract="0.67308891"
                           z3="8.26992"
                           zFract="0.99944327"/>
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                           id="a50"
                           x3="7.37891"
                           xFract="0.83479071"
                           y3="7.35459"
                           yFract="0.83203934"
                           z3="1.34065"
                           zFract="0.16202135"/>
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                           id="a51"
                           x3="5.83716"
                           xFract="0.66036948"
                           y3="5.92171"
                           yFract="0.66993479"
                           z3="2.77164"
                           zFract="0.33496055"/>
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                           id="a52"
                           x3="7.36864"
                           xFract="0.83362884"
                           y3="7.28751"
                           yFract="0.82445045"
                           z3="4.02761"
                           zFract="0.48674808"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9046"
                           xFract="0.6679991"
                           y3="5.86506"
                           yFract="0.66352586"
                           z3="5.49078"
                           zFract="0.66357632"/>
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                           id="a54"
                           x3="7.36077"
                           xFract="0.83273849"
                           y3="7.40459"
                           yFract="0.83769594"
                           z3="6.92513"
                           zFract="0.83692159"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s32s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82797"
                           xFract="0.99872574"
                           y3="0.03785"
                           yFract="0.00428205"
                           z3="8.22122"
                           zFract="0.99355774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3208"
                           xFract="0.14942472"
                           y3="1.44425"
                           yFract="0.16339086"
                           z3="1.48799"
                           zFract="0.17982781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03383"
                           xFract="0.00382725"
                           y3="0.02302"
                           yFract="0.0026043"
                           z3="2.7708"
                           zFract="0.33485903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44121"
                           xFract="0.16304694"
                           y3="1.54425"
                           yFract="0.17470406"
                           z3="4.13408"
                           zFract="0.49961528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78897"
                           xFract="0.99431359"
                           y3="8.83657"
                           yFract="0.99969867"
                           z3="5.46159"
                           zFract="0.66004863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48547"
                           xFract="0.16805416"
                           y3="1.41131"
                           yFract="0.1596643"
                           z3="6.88348"
                           zFract="0.83188807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05026"
                           xFract="0.00568601"
                           y3="2.97992"
                           yFract="0.33712425"
                           z3="8.27405"
                           zFract="0.99994239"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4095"
                           xFract="0.15945953"
                           y3="4.36284"
                           yFract="0.49357673"
                           z3="1.35472"
                           zFract="0.16372175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02769"
                           xFract="0.00313262"
                           y3="2.98641"
                           yFract="0.33785848"
                           z3="2.79129"
                           zFract="0.33733531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56427"
                           xFract="0.17696896"
                           y3="4.41173"
                           yFract="0.49910776"
                           z3="4.17839"
                           zFract="0.50497027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80286"
                           xFract="0.99588499"
                           y3="2.85004"
                           yFract="0.32243067"
                           z3="5.52181"
                           zFract="0.66732639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40436"
                           xFract="0.15887803"
                           y3="4.36286"
                           yFract="0.493579"
                           z3="6.89057"
                           zFract="0.83274491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06483"
                           xFract="0.00733435"
                           y3="5.88158"
                           yFract="0.6653948"
                           z3="8.21784"
                           zFract="0.99314925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.51735"
                           xFract="0.17166081"
                           y3="7.40197"
                           yFract="0.83739953"
                           z3="1.2832"
                           zFract="0.15507836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01617"
                           xFract="0.00182934"
                           y3="6.04955"
                           yFract="0.68439758"
                           z3="2.74191"
                           zFract="0.33136759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43907"
                           xFract="0.16280484"
                           y3="7.4153"
                           yFract="0.83890758"
                           z3="4.14241"
                           zFract="0.50062199"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01243"
                           xFract="0.00140623"
                           y3="5.93474"
                           yFract="0.6714089"
                           z3="5.48981"
                           zFract="0.6634591"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48098"
                           xFract="0.1675462"
                           y3="7.35259"
                           yFract="0.83181308"
                           z3="6.8706"
                           zFract="0.83033148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.85296"
                           xFract="0.32276102"
                           y3="0.06105"
                           yFract="0.00690671"
                           z3="8.22615"
                           zFract="0.99415354"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45528"
                           xFract="0.50403465"
                           y3="1.40966"
                           yFract="0.15947763"
                           z3="1.30871"
                           zFract="0.15816131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86644"
                           xFract="0.32428604"
                           y3="8.82066"
                           yFract="0.99789874"
                           z3="2.76302"
                           zFract="0.3339188"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48913"
                           xFract="0.50786417"
                           y3="1.46794"
                           yFract="0.16607096"
                           z3="4.1260"
                           zFract="0.49863879"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90684"
                           xFract="0.32885657"
                           y3="8.83147"
                           yFract="0.9991217"
                           z3="5.42987"
                           zFract="0.65621518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41179"
                           xFract="0.49911454"
                           y3="1.46169"
                           yFract="0.16536389"
                           z3="6.84276"
                           zFract="0.82696694"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01873"
                           xFract="0.34151491"
                           y3="2.93917"
                           yFract="0.33251413"
                           z3="0.02108"
                           zFract="0.00254758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30946"
                           xFract="0.48753775"
                           y3="4.42731"
                           yFract="0.50087035"
                           z3="1.45529"
                           zFract="0.17587592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99648"
                           xFract="0.33899772"
                           y3="2.93356"
                           yFract="0.33187946"
                           z3="2.73222"
                           zFract="0.33019653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47248"
                           xFract="0.50598052"
                           y3="4.44022"
                           yFract="0.50233089"
                           z3="4.17588"
                           zFract="0.50466693"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0151"
                           xFract="0.34110424"
                           y3="2.9543"
                           yFract="0.33422581"
                           z3="5.49104"
                           zFract="0.66360775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39984"
                           xFract="0.49776262"
                           y3="4.47784"
                           yFract="0.50658691"
                           z3="6.97697"
                           zFract="0.8431866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01129"
                           xFract="0.3406732"
                           y3="5.87463"
                           yFract="0.66460853"
                           z3="8.22702"
                           zFract="0.99425868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3741"
                           xFract="0.4948506"
                           y3="7.45677"
                           yFract="0.84359916"
                           z3="1.45318"
                           zFract="0.17562092"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98386"
                           xFract="0.33756999"
                           y3="5.86955"
                           yFract="0.66403382"
                           z3="2.83976"
                           zFract="0.34319304"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46457"
                           xFract="0.50508565"
                           y3="7.41504"
                           yFract="0.83887817"
                           z3="4.11816"
                           zFract="0.49769131"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96064"
                           xFract="0.33494307"
                           y3="5.94522"
                           yFract="0.67259452"
                           z3="5.48259"
                           zFract="0.66258654"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4167"
                           xFract="0.49967002"
                           y3="7.36524"
                           yFract="0.83324419"
                           z3="6.94327"
                           zFract="0.83911386"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94943"
                           xFract="0.6730708"
                           y3="8.7885"
                           yFract="0.99426042"
                           z3="0.03925"
                           zFract="0.00474347"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34395"
                           xFract="0.83083561"
                           y3="1.50651"
                           yFract="0.17043446"
                           z3="1.36227"
                           zFract="0.16463419"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86677"
                           xFract="0.66371931"
                           y3="0.04885"
                           yFract="0.0055265"
                           z3="2.81551"
                           zFract="0.34026236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42684"
                           xFract="0.84021312"
                           y3="1.38841"
                           yFract="0.15707357"
                           z3="4.21323"
                           zFract="0.50918079"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92968"
                           xFract="0.67083645"
                           y3="8.69412"
                           yFract="0.98358302"
                           z3="5.53184"
                           zFract="0.66853854"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39577"
                           xFract="0.83669811"
                           y3="1.49524"
                           yFract="0.16915946"
                           z3="6.93292"
                           zFract="0.83786303"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88523"
                           xFract="0.66580773"
                           y3="2.93557"
                           yFract="0.33210685"
                           z3="0.02305"
                           zFract="0.00278566"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29315"
                           xFract="0.82508851"
                           y3="4.40528"
                           yFract="0.49837806"
                           z3="1.3690"
                           zFract="0.16544753"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9030"
                           xFract="0.66781809"
                           y3="2.94141"
                           yFract="0.33276754"
                           z3="2.7436"
                           zFract="0.33157184"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36249"
                           xFract="0.83293308"
                           y3="4.28117"
                           yFract="0.48433724"
                           z3="4.1962"
                           zFract="0.50712266"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87934"
                           xFract="0.66514138"
                           y3="2.91369"
                           yFract="0.32963152"
                           z3="5.55484"
                           zFract="0.67131816"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35983"
                           xFract="0.83263215"
                           y3="4.45814"
                           yFract="0.50435821"
                           z3="6.91228"
                           zFract="0.83536863"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86658"
                           xFract="0.66369782"
                           y3="5.96034"
                           yFract="0.67430507"
                           z3="8.26998"
                           zFract="0.99945052"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38166"
                           xFract="0.83510182"
                           y3="7.35258"
                           yFract="0.83181194"
                           z3="1.33362"
                           zFract="0.16117176"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82673"
                           xFract="0.65918951"
                           y3="5.92638"
                           yFract="0.67046311"
                           z3="2.77344"
                           zFract="0.33517808"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36859"
                           xFract="0.83362319"
                           y3="7.27344"
                           yFract="0.82285868"
                           z3="4.00731"
                           zFract="0.48429477"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90719"
                           xFract="0.66829211"
                           y3="5.86043"
                           yFract="0.66300206"
                           z3="5.48633"
                           zFract="0.66303853"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36054"
                           xFract="0.83271247"
                           y3="7.41075"
                           yFract="0.83839283"
                           z3="6.93063"
                           zFract="0.83758628"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s10s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s32s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82637"
                           xFract="0.99854473"
                           y3="0.04338"
                           yFract="0.00490767"
                           z3="8.21334"
                           zFract="0.99260542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2984"
                           xFract="0.14689056"
                           y3="1.44097"
                           yFract="0.16301979"
                           z3="1.50355"
                           zFract="0.18170828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03761"
                           xFract="0.00425489"
                           y3="0.02495"
                           yFract="0.00282264"
                           z3="2.7728"
                           zFract="0.33510074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4370"
                           xFract="0.16257066"
                           y3="1.55551"
                           yFract="0.17597793"
                           z3="4.13378"
                           zFract="0.49957903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78167"
                           xFract="0.99348773"
                           y3="8.83471"
                           yFract="0.99948825"
                           z3="5.45408"
                           zFract="0.65914103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4873"
                           xFract="0.1682612"
                           y3="1.40323"
                           yFract="0.15875019"
                           z3="6.88036"
                           zFract="0.83151101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05684"
                           xFract="0.00643042"
                           y3="2.98407"
                           yFract="0.33759375"
                           z3="8.27388"
                           zFract="0.99992185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40109"
                           xFract="0.15850809"
                           y3="4.35543"
                           yFract="0.49273843"
                           z3="1.35177"
                           zFract="0.16336524"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03051"
                           xFract="0.00345166"
                           y3="2.9934"
                           yFract="0.33864927"
                           z3="2.7970"
                           zFract="0.33802538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57737"
                           xFract="0.17845099"
                           y3="4.41026"
                           yFract="0.49894145"
                           z3="4.18486"
                           zFract="0.50575219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79787"
                           xFract="0.99532047"
                           y3="2.83589"
                           yFract="0.32082985"
                           z3="5.52362"
                           zFract="0.66754513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39518"
                           xFract="0.15783948"
                           y3="4.35393"
                           yFract="0.49256873"
                           z3="6.88836"
                           zFract="0.83247783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07437"
                           xFract="0.00841363"
                           y3="5.87996"
                           yFract="0.66521153"
                           z3="8.20953"
                           zFract="0.99214497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52445"
                           xFract="0.17246405"
                           y3="7.40688"
                           yFract="0.83795501"
                           z3="1.26797"
                           zFract="0.15323777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02031"
                           xFract="0.00229771"
                           y3="6.07125"
                           yFract="0.68685254"
                           z3="2.7381"
                           zFract="0.33090715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43388"
                           xFract="0.16221769"
                           y3="7.42241"
                           yFract="0.83971195"
                           z3="4.14321"
                           zFract="0.50071867"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01381"
                           xFract="0.00156235"
                           y3="5.94076"
                           yFract="0.67208995"
                           z3="5.4853"
                           zFract="0.66291405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48233"
                           xFract="0.16769893"
                           y3="7.35105"
                           yFract="0.83163885"
                           z3="6.86626"
                           zFract="0.82980698"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.83916"
                           xFract="0.3211998"
                           y3="0.07094"
                           yFract="0.00802558"
                           z3="8.21904"
                           zFract="0.99329428"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46056"
                           xFract="0.50463199"
                           y3="1.3989"
                           yFract="0.15826033"
                           z3="1.29808"
                           zFract="0.15687665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85392"
                           xFract="0.32286962"
                           y3="8.81926"
                           yFract="0.99774036"
                           z3="2.76424"
                           zFract="0.33406624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49946"
                           xFract="0.50903283"
                           y3="1.46671"
                           yFract="0.16593181"
                           z3="4.12478"
                           zFract="0.49849135"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90135"
                           xFract="0.32823547"
                           y3="8.83058"
                           yFract="0.99902101"
                           z3="5.4164"
                           zFract="0.65458729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41102"
                           xFract="0.49902743"
                           y3="1.45822"
                           yFract="0.16497132"
                           z3="6.83468"
                           zFract="0.82599045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02871"
                           xFract="0.34264396"
                           y3="2.93685"
                           yFract="0.33225166"
                           z3="0.02432"
                           zFract="0.00293914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29394"
                           xFract="0.48578194"
                           y3="4.42907"
                           yFract="0.50106946"
                           z3="1.46657"
                           zFract="0.17723914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00402"
                           xFract="0.33985073"
                           y3="2.93028"
                           yFract="0.33150838"
                           z3="2.72854"
                           zFract="0.32975179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48083"
                           xFract="0.50692518"
                           y3="4.44249"
                           yFract="0.5025877"
                           z3="4.18195"
                           zFract="0.50540051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02619"
                           xFract="0.34235887"
                           y3="2.95537"
                           yFract="0.33434686"
                           z3="5.48773"
                           zFract="0.66320772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39794"
                           xFract="0.49754767"
                           y3="4.48619"
                           yFract="0.50753156"
                           z3="6.98843"
                           zFract="0.84457157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01961"
                           xFract="0.34161446"
                           y3="5.87214"
                           yFract="0.66432683"
                           z3="8.22079"
                           zFract="0.99350577"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36619"
                           xFract="0.49395573"
                           y3="7.47123"
                           yFract="0.84523505"
                           z3="1.46406"
                           zFract="0.1769358"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98849"
                           xFract="0.3380938"
                           y3="5.86708"
                           yFract="0.66375439"
                           z3="2.85235"
                           zFract="0.34471458"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47078"
                           xFract="0.5057882"
                           y3="7.42275"
                           yFract="0.83975041"
                           z3="4.11548"
                           zFract="0.49736742"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96315"
                           xFract="0.33522703"
                           y3="5.95363"
                           yFract="0.67354596"
                           z3="5.47775"
                           zFract="0.66200161"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4156"
                           xFract="0.49954558"
                           y3="7.36627"
                           yFract="0.83336072"
                           z3="6.95022"
                           zFract="0.83995378"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95779"
                           xFract="0.67401659"
                           y3="8.78114"
                           yFract="0.99342777"
                           z3="0.04492"
                           zFract="0.00542871"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34145"
                           xFract="0.83055278"
                           y3="1.51177"
                           yFract="0.17102954"
                           z3="1.36017"
                           zFract="0.1643804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86454"
                           xFract="0.66346703"
                           y3="0.05647"
                           yFract="0.00638856"
                           z3="2.82353"
                           zFract="0.3412316"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43429"
                           xFract="0.84105596"
                           y3="1.37622"
                           yFract="0.1556945"
                           z3="4.22383"
                           zFract="0.51046183"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93595"
                           xFract="0.67154578"
                           y3="8.67212"
                           yFract="0.98109412"
                           z3="5.53428"
                           zFract="0.66883342"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39926"
                           xFract="0.83709294"
                           y3="1.49828"
                           yFract="0.16950339"
                           z3="6.93904"
                           zFract="0.83860265"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88286"
                           xFract="0.66553961"
                           y3="2.93448"
                           yFract="0.33198354"
                           z3="0.02606"
                           zFract="0.00314942"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28272"
                           xFract="0.82390854"
                           y3="4.40441"
                           yFract="0.49827963"
                           z3="1.36766"
                           zFract="0.16528559"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90416"
                           xFract="0.66794932"
                           y3="2.93994"
                           yFract="0.33260124"
                           z3="2.74151"
                           zFract="0.33131925"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36212"
                           xFract="0.83289122"
                           y3="4.26091"
                           yFract="0.48204519"
                           z3="4.20494"
                           zFract="0.50817892"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8772"
                           xFract="0.66489928"
                           y3="2.90868"
                           yFract="0.32906473"
                           z3="5.56175"
                           zFract="0.67215325"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35896"
                           xFract="0.83253373"
                           y3="4.46389"
                           yFract="0.50500872"
                           z3="6.91494"
                           zFract="0.8356901"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86186"
                           xFract="0.66316384"
                           y3="5.97081"
                           yFract="0.67548957"
                           z3="8.27056"
                           zFract="0.99952062"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38454"
                           xFract="0.83542764"
                           y3="7.35069"
                           yFract="0.83159812"
                           z3="1.32691"
                           zFract="0.16036083"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81659"
                           xFract="0.65804235"
                           y3="5.9305"
                           yFract="0.67092922"
                           z3="2.77473"
                           zFract="0.33533398"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36815"
                           xFract="0.83357341"
                           y3="7.26024"
                           yFract="0.82136534"
                           z3="3.98787"
                           zFract="0.48194539"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90992"
                           xFract="0.66860096"
                           y3="5.85629"
                           yFract="0.66253369"
                           z3="5.48224"
                           zFract="0.66254424"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3608"
                           xFract="0.83274189"
                           y3="7.41608"
                           yFract="0.83899582"
                           z3="6.93594"
                           zFract="0.83822801"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s32s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s46s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82493"
                           xFract="0.99838182"
                           y3="0.04858"
                           yFract="0.00549595"
                           z3="8.20589"
                           zFract="0.99170506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27727"
                           xFract="0.14450009"
                           y3="1.4384"
                           yFract="0.16272904"
                           z3="1.51797"
                           zFract="0.18345098"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04051"
                           xFract="0.00458298"
                           y3="0.02594"
                           yFract="0.00293464"
                           z3="2.77486"
                           zFract="0.3353497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43331"
                           xFract="0.1621532"
                           y3="1.56654"
                           yFract="0.17722577"
                           z3="4.13358"
                           zFract="0.49955486"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77491"
                           xFract="0.99272295"
                           y3="8.83215"
                           yFract="0.99919863"
                           z3="5.44735"
                           zFract="0.65832769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48897"
                           xFract="0.16845013"
                           y3="1.39616"
                           yFract="0.15795035"
                           z3="6.87665"
                           zFract="0.83106264"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06261"
                           xFract="0.00708319"
                           y3="2.98754"
                           yFract="0.33798632"
                           z3="8.27367"
                           zFract="0.99989647"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39365"
                           xFract="0.15766639"
                           y3="4.34887"
                           yFract="0.49199628"
                           z3="1.3493"
                           zFract="0.16306673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03255"
                           xFract="0.00368245"
                           y3="3.0006"
                           yFract="0.33946382"
                           z3="2.80281"
                           zFract="0.33872753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58965"
                           xFract="0.17984025"
                           y3="4.40867"
                           yFract="0.49876157"
                           z3="4.19121"
                           zFract="0.50651961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79334"
                           xFract="0.99480798"
                           y3="2.82255"
                           yFract="0.31932067"
                           z3="5.52587"
                           zFract="0.66781705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38697"
                           xFract="0.15691066"
                           y3="4.34519"
                           yFract="0.49157995"
                           z3="6.88548"
                           zFract="0.83212977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08341"
                           xFract="0.00943634"
                           y3="5.87845"
                           yFract="0.6650407"
                           z3="8.20167"
                           zFract="0.99119506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53143"
                           xFract="0.17325371"
                           y3="7.41134"
                           yFract="0.83845958"
                           z3="1.25301"
                           zFract="0.15142981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02527"
                           xFract="0.00285885"
                           y3="6.09114"
                           yFract="0.68910274"
                           z3="2.73366"
                           zFract="0.33037056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42891"
                           xFract="0.16165542"
                           y3="7.42904"
                           yFract="0.84046202"
                           z3="4.14401"
                           zFract="0.50081535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01489"
                           xFract="0.00168454"
                           y3="5.94638"
                           yFract="0.67272575"
                           z3="5.48075"
                           zFract="0.66236417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48372"
                           xFract="0.16785618"
                           y3="7.34983"
                           yFract="0.83150083"
                           z3="6.86181"
                           zFract="0.82926919"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.82614"
                           xFract="0.31972682"
                           y3="0.08073"
                           yFract="0.00913314"
                           z3="8.21236"
                           zFract="0.99248698"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46558"
                           xFract="0.50519991"
                           y3="1.38804"
                           yFract="0.15703172"
                           z3="1.28788"
                           zFract="0.15564395"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84169"
                           xFract="0.32148602"
                           y3="8.8186"
                           yFract="0.99766569"
                           z3="2.76563"
                           zFract="0.33423422"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50926"
                           xFract="0.51014152"
                           y3="1.46537"
                           yFract="0.16578021"
                           z3="4.1239"
                           zFract="0.498385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89634"
                           xFract="0.32766868"
                           y3="8.8299"
                           yFract="0.99894408"
                           z3="5.4033"
                           zFract="0.65300412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41046"
                           xFract="0.49896408"
                           y3="1.45405"
                           yFract="0.16449956"
                           z3="6.82689"
                           zFract="0.825049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03788"
                           xFract="0.34368138"
                           y3="2.93409"
                           yFract="0.33193942"
                           z3="0.02742"
                           zFract="0.00331378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27961"
                           xFract="0.48416076"
                           y3="4.43109"
                           yFract="0.50129799"
                           z3="1.47726"
                           zFract="0.17853106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01119"
                           xFract="0.34066189"
                           y3="2.92644"
                           yFract="0.33107396"
                           z3="2.72517"
                           zFract="0.32934452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48899"
                           xFract="0.50784833"
                           y3="4.44423"
                           yFract="0.50278455"
                           z3="4.18785"
                           zFract="0.50611354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03718"
                           xFract="0.34360219"
                           y3="2.95634"
                           yFract="0.3344566"
                           z3="5.48479"
                           zFract="0.66285242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39669"
                           xFract="0.49740625"
                           y3="4.4939"
                           yFract="0.50840381"
                           z3="6.99893"
                           zFract="0.84584053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02681"
                           xFract="0.34242901"
                           y3="5.86996"
                           yFract="0.66408021"
                           z3="8.21531"
                           zFract="0.9928435"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35813"
                           xFract="0.49304388"
                           y3="7.48545"
                           yFract="0.84684379"
                           z3="1.47433"
                           zFract="0.17817696"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99248"
                           xFract="0.33854519"
                           y3="5.86527"
                           yFract="0.66354962"
                           z3="2.8646"
                           zFract="0.34619503"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47643"
                           xFract="0.5064274"
                           y3="7.43027"
                           yFract="0.84060117"
                           z3="4.1130"
                           zFract="0.49706771"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96578"
                           xFract="0.33552457"
                           y3="5.96196"
                           yFract="0.67448835"
                           z3="5.47323"
                           zFract="0.66145536"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41423"
                           xFract="0.49939059"
                           y3="7.36783"
                           yFract="0.83353721"
                           z3="6.95675"
                           zFract="0.84074295"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96569"
                           xFract="0.67491033"
                           y3="8.77424"
                           yFract="0.99264716"
                           z3="0.05025"
                           zFract="0.00607285"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33946"
                           xFract="0.83032765"
                           y3="1.51692"
                           yFract="0.17161217"
                           z3="1.35836"
                           zFract="0.16416166"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86326"
                           xFract="0.66332222"
                           y3="0.06387"
                           yFract="0.00722574"
                           z3="2.83088"
                           zFract="0.34211987"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4405"
                           xFract="0.84175851"
                           y3="1.36487"
                           yFract="0.15441045"
                           z3="4.2335"
                           zFract="0.51163047"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94228"
                           xFract="0.67226191"
                           y3="8.6510"
                           yFract="0.97870477"
                           z3="5.53663"
                           zFract="0.66911743"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40209"
                           xFract="0.83741311"
                           y3="1.50107"
                           yFract="0.16981902"
                           z3="6.94513"
                           zFract="0.83933864"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8800"
                           xFract="0.66521605"
                           y3="2.93367"
                           yFract="0.3318919"
                           z3="0.02871"
                           zFract="0.00346968"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27297"
                           xFract="0.82280551"
                           y3="4.40417"
                           yFract="0.49825248"
                           z3="1.36644"
                           zFract="0.16513815"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90506"
                           xFract="0.66805114"
                           y3="2.93821"
                           yFract="0.33240552"
                           z3="2.73954"
                           zFract="0.33108117"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36178"
                           xFract="0.83285276"
                           y3="4.24175"
                           yFract="0.47987758"
                           z3="4.21332"
                           zFract="0.50919166"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87512"
                           xFract="0.66466397"
                           y3="2.90385"
                           yFract="0.3285183"
                           z3="5.56889"
                           zFract="0.67301614"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35814"
                           xFract="0.83244096"
                           y3="4.46938"
                           yFract="0.50562982"
                           z3="6.91757"
                           zFract="0.83600794"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8570"
                           xFract="0.66261402"
                           y3="5.98098"
                           yFract="0.67664012"
                           z3="8.27171"
                           zFract="0.9996596"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38757"
                           xFract="0.83577043"
                           y3="7.3489"
                           yFract="0.83139562"
                           z3="1.32054"
                           zFract="0.159591"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80672"
                           xFract="0.65692574"
                           y3="5.9340"
                           yFract="0.67132518"
                           z3="2.77542"
                           zFract="0.33541737"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36723"
                           xFract="0.83346933"
                           y3="7.24802"
                           yFract="0.81998286"
                           z3="3.96941"
                           zFract="0.47971445"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91282"
                           xFract="0.66892904"
                           y3="5.85268"
                           yFract="0.66212528"
                           z3="5.47853"
                           zFract="0.66209588"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36162"
                           xFract="0.83283466"
                           y3="7.42046"
                           yFract="0.83949134"
                           z3="6.94104"
                           zFract="0.83884436"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s8s10s14s16s26s28s32;s21s23s32s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82367"
                           xFract="0.99823927"
                           y3="0.05343"
                           yFract="0.00604464"
                           z3="8.19892"
                           zFract="0.99086272"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25749"
                           xFract="0.14226234"
                           y3="1.43666"
                           yFract="0.16253219"
                           z3="1.5311"
                           zFract="0.18503777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04239"
                           xFract="0.00479566"
                           y3="0.02586"
                           yFract="0.00292559"
                           z3="2.77704"
                           zFract="0.33561315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43017"
                           xFract="0.16179797"
                           y3="1.57734"
                           yFract="0.1784476"
                           z3="4.1335"
                           zFract="0.49954519"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76876"
                           xFract="0.99202719"
                           y3="8.82876"
                           yFract="0.99881511"
                           z3="5.44153"
                           zFract="0.65762432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49043"
                           xFract="0.1686153"
                           y3="1.3902"
                           yFract="0.15727608"
                           z3="6.87221"
                           zFract="0.83052606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06745"
                           xFract="0.00763075"
                           y3="2.99024"
                           yFract="0.33829178"
                           z3="8.27341"
                           zFract="0.99986505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38728"
                           xFract="0.15694574"
                           y3="4.34325"
                           yFract="0.49136048"
                           z3="1.34736"
                           zFract="0.16283227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03375"
                           xFract="0.0038182"
                           y3="3.00806"
                           yFract="0.34030779"
                           z3="2.80874"
                           zFract="0.33944419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60107"
                           xFract="0.18113222"
                           y3="4.40695"
                           yFract="0.49856699"
                           z3="4.19746"
                           zFract="0.50727494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78932"
                           xFract="0.99435319"
                           y3="2.81007"
                           yFract="0.31790879"
                           z3="5.52863"
                           zFract="0.6681506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37982"
                           xFract="0.15610177"
                           y3="4.33666"
                           yFract="0.49061494"
                           z3="6.88186"
                           zFract="0.83169228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09194"
                           xFract="0.01040135"
                           y3="5.87706"
                           yFract="0.66488344"
                           z3="8.19429"
                           zFract="0.99030317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53827"
                           xFract="0.17402753"
                           y3="7.41531"
                           yFract="0.83890871"
                           z3="1.23831"
                           zFract="0.14965327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03122"
                           xFract="0.00353198"
                           y3="6.10907"
                           yFract="0.69113119"
                           z3="2.72845"
                           zFract="0.32974092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42416"
                           xFract="0.16111804"
                           y3="7.43512"
                           yFract="0.84114986"
                           z3="4.14483"
                           zFract="0.50091445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01564"
                           xFract="0.00176938"
                           y3="5.95157"
                           yFract="0.67331291"
                           z3="5.47614"
                           zFract="0.66180704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48517"
                           xFract="0.16802022"
                           y3="7.34895"
                           yFract="0.83140127"
                           z3="6.85722"
                           zFract="0.82871447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.81399"
                           xFract="0.31835226"
                           y3="0.0904"
                           yFract="0.01022713"
                           z3="8.20618"
                           zFract="0.99174011"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4703"
                           xFract="0.5057339"
                           y3="1.37705"
                           yFract="0.15578839"
                           z3="1.27813"
                           zFract="0.15446563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82971"
                           xFract="0.3201307"
                           y3="8.81877"
                           yFract="0.99768492"
                           z3="2.76721"
                           zFract="0.33442517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51846"
                           xFract="0.51118233"
                           y3="1.46393"
                           yFract="0.1656173"
                           z3="4.1234"
                           zFract="0.49832458"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89183"
                           xFract="0.32715846"
                           y3="8.82949"
                           yFract="0.9988977"
                           z3="5.39059"
                           zFract="0.65146808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4101"
                           xFract="0.49892335"
                           y3="1.4491"
                           yFract="0.16393955"
                           z3="6.81941"
                           zFract="0.82414503"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04621"
                           xFract="0.34462377"
                           y3="2.93084"
                           yFract="0.33157174"
                           z3="0.03036"
                           zFract="0.00366909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26653"
                           xFract="0.48268099"
                           y3="4.4334"
                           yFract="0.50155933"
                           z3="1.48729"
                           zFract="0.17974321"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01797"
                           xFract="0.34142893"
                           y3="2.92194"
                           yFract="0.33056486"
                           z3="2.72216"
                           zFract="0.32898075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49697"
                           xFract="0.50875113"
                           y3="4.4454"
                           yFract="0.50291691"
                           z3="4.19359"
                           zFract="0.50680724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04811"
                           xFract="0.34483872"
                           y3="2.95718"
                           yFract="0.33455163"
                           z3="5.48227"
                           zFract="0.66254787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39621"
                           xFract="0.49735195"
                           y3="4.50089"
                           yFract="0.5091946"
                           z3="7.00838"
                           zFract="0.84698259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03276"
                           xFract="0.34310215"
                           y3="5.86815"
                           yFract="0.66387544"
                           z3="8.21068"
                           zFract="0.99228395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34991"
                           xFract="0.49211394"
                           y3="7.49944"
                           yFract="0.84842651"
                           z3="1.48397"
                           zFract="0.17934198"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99577"
                           xFract="0.3389174"
                           y3="5.86419"
                           yFract="0.66342743"
                           z3="2.87651"
                           zFract="0.34763439"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48144"
                           xFract="0.50699419"
                           y3="7.43759"
                           yFract="0.84142929"
                           z3="4.11074"
                           zFract="0.49679458"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96853"
                           xFract="0.33583568"
                           y3="5.97022"
                           yFract="0.67542282"
                           z3="5.46906"
                           zFract="0.6609514"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41254"
                           xFract="0.49919939"
                           y3="7.37002"
                           yFract="0.83378497"
                           z3="6.96281"
                           zFract="0.84147532"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9731"
                           xFract="0.67574864"
                           y3="8.76784"
                           yFract="0.99192311"
                           z3="0.05523"
                           zFract="0.0066747"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33801"
                           xFract="0.83016361"
                           y3="1.52195"
                           yFract="0.17218122"
                           z3="1.35686"
                           zFract="0.16398038"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86306"
                           xFract="0.66329959"
                           y3="0.07102"
                           yFract="0.00803463"
                           z3="2.83746"
                           zFract="0.34291508"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44529"
                           xFract="0.84230041"
                           y3="1.35446"
                           yFract="0.15323274"
                           z3="4.24213"
                           zFract="0.51267343"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94868"
                           xFract="0.67298596"
                           y3="8.6308"
                           yFract="0.97641951"
                           z3="5.53887"
                           zFract="0.66938814"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40419"
                           xFract="0.83765069"
                           y3="1.50358"
                           yFract="0.17010298"
                           z3="6.95121"
                           zFract="0.84007343"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87659"
                           xFract="0.66483027"
                           y3="2.9332"
                           yFract="0.33183873"
                           z3="0.03096"
                           zFract="0.0037416"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26392"
                           xFract="0.82178166"
                           y3="4.40463"
                           yFract="0.49830452"
                           z3="1.36534"
                           zFract="0.16500521"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90566"
                           xFract="0.66811902"
                           y3="2.9362"
                           yFract="0.33217812"
                           z3="2.73769"
                           zFract="0.3308576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36144"
                           xFract="0.83281429"
                           y3="4.22373"
                           yFract="0.47783894"
                           z3="4.22136"
                           zFract="0.51016332"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8731"
                           xFract="0.66443544"
                           y3="2.89921"
                           yFract="0.32799337"
                           z3="5.57631"
                           zFract="0.67391287"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35739"
                           xFract="0.83235611"
                           y3="4.47459"
                           yFract="0.50621923"
                           z3="6.92016"
                           zFract="0.83632095"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85201"
                           xFract="0.66204949"
                           y3="5.99084"
                           yFract="0.6777556"
                           z3="8.2735"
                           zFract="0.99987592"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39081"
                           xFract="0.83613698"
                           y3="7.3472"
                           yFract="0.83120329"
                           z3="1.31454"
                           zFract="0.15886588"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7971"
                           xFract="0.65583741"
                           y3="5.93683"
                           yFract="0.67164534"
                           z3="2.77541"
                           zFract="0.33541616"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36573"
                           xFract="0.83329963"
                           y3="7.23688"
                           yFract="0.81872257"
                           z3="3.95203"
                           zFract="0.47761403"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91595"
                           xFract="0.66928315"
                           y3="5.84967"
                           yFract="0.66178476"
                           z3="5.47525"
                           zFract="0.66169948"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36311"
                           xFract="0.83300322"
                           y3="7.42376"
                           yFract="0.83986468"
                           z3="6.94596"
                           zFract="0.83943895"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s14s16s26s28s32;s21s23s32s33;s10s12s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s30s36s48;s37;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82262"
                           xFract="0.99812048"
                           y3="0.05792"
                           yFract="0.0065526"
                           z3="8.19245"
                           zFract="0.9900808"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23914"
                           xFract="0.14018636"
                           y3="1.43586"
                           yFract="0.16244169"
                           z3="1.54282"
                           zFract="0.18645417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04313"
                           xFract="0.00487938"
                           y3="0.02457"
                           yFract="0.00277965"
                           z3="2.7794"
                           zFract="0.33589837"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42764"
                           xFract="0.16151174"
                           y3="1.58791"
                           yFract="0.1796434"
                           z3="4.13356"
                           zFract="0.49955244"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76331"
                           xFract="0.99141062"
                           y3="8.82441"
                           yFract="0.99832299"
                           z3="5.43671"
                           zFract="0.65704181"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49162"
                           xFract="0.16874993"
                           y3="1.38547"
                           yFract="0.15674097"
                           z3="6.8669"
                           zFract="0.82988433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07129"
                           xFract="0.00806518"
                           y3="2.99208"
                           yFract="0.33849994"
                           z3="8.2731"
                           zFract="0.99982758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38206"
                           xFract="0.15635519"
                           y3="4.33863"
                           yFract="0.49083781"
                           z3="1.3460"
                           zFract="0.16266791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03403"
                           xFract="0.00384988"
                           y3="3.01584"
                           yFract="0.34118795"
                           z3="2.81482"
                           zFract="0.34017897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61161"
                           xFract="0.18232463"
                           y3="4.40505"
                           yFract="0.49835203"
                           z3="4.20361"
                           zFract="0.50801818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78584"
                           xFract="0.99395949"
                           y3="2.79852"
                           yFract="0.31660211"
                           z3="5.53196"
                           zFract="0.66855304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37381"
                           xFract="0.15542185"
                           y3="4.32834"
                           yFract="0.48967368"
                           z3="6.87739"
                           zFract="0.83115207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09995"
                           xFract="0.01130754"
                           y3="5.87581"
                           yFract="0.66474203"
                           z3="8.18742"
                           zFract="0.98947291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54498"
                           xFract="0.17478665"
                           y3="7.41875"
                           yFract="0.83929789"
                           z3="1.22387"
                           zFract="0.14790816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03835"
                           xFract="0.00433861"
                           y3="6.12494"
                           yFract="0.6929266"
                           z3="2.72233"
                           zFract="0.3290013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41964"
                           xFract="0.16060669"
                           y3="7.44061"
                           yFract="0.84177095"
                           z3="4.14568"
                           zFract="0.50101718"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01601"
                           xFract="0.00181124"
                           y3="5.95629"
                           yFract="0.67384689"
                           z3="5.47145"
                           zFract="0.66124024"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48669"
                           xFract="0.16819219"
                           y3="7.34845"
                           yFract="0.83134471"
                           z3="6.85248"
                           zFract="0.82814163"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8028"
                           xFract="0.31708632"
                           y3="0.09996"
                           yFract="0.01130867"
                           z3="8.20054"
                           zFract="0.9910585"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47472"
                           xFract="0.50623394"
                           y3="1.36588"
                           yFract="0.15452471"
                           z3="1.26883"
                           zFract="0.1533417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81796"
                           xFract="0.3188014"
                           y3="8.81984"
                           yFract="0.99780597"
                           z3="2.7690"
                           zFract="0.3346415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52703"
                           xFract="0.51215187"
                           y3="1.46239"
                           yFract="0.16544308"
                           z3="4.12336"
                           zFract="0.49831974"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88789"
                           xFract="0.32671272"
                           y3="8.82936"
                           yFract="0.99888299"
                           z3="5.3783"
                           zFract="0.6499828"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40995"
                           xFract="0.49890638"
                           y3="1.44326"
                           yFract="0.16327886"
                           z3="6.81225"
                           zFract="0.82327972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05369"
                           xFract="0.34547"
                           y3="2.92707"
                           yFract="0.33114523"
                           z3="0.03312"
                           zFract="0.00400265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25479"
                           xFract="0.48135282"
                           y3="4.43605"
                           yFract="0.50185913"
                           z3="1.49662"
                           zFract="0.18087077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02432"
                           xFract="0.34214731"
                           y3="2.91667"
                           yFract="0.32996866"
                           z3="2.71954"
                           zFract="0.32866412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50476"
                           xFract="0.50963242"
                           y3="4.44593"
                           yFract="0.50297687"
                           z3="4.19916"
                           zFract="0.50748039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05899"
                           xFract="0.3460696"
                           y3="2.95788"
                           yFract="0.33463083"
                           z3="5.48019"
                           zFract="0.66229649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39656"
                           xFract="0.49739154"
                           y3="4.5071"
                           yFract="0.50989715"
                           z3="7.01668"
                           zFract="0.84798566"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03731"
                           xFract="0.3436169"
                           y3="5.86676"
                           yFract="0.66371818"
                           z3="8.20699"
                           zFract="0.991838"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34149"
                           xFract="0.49116137"
                           y3="7.5132"
                           yFract="0.8499832"
                           z3="1.49294"
                           zFract="0.18042603"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99834"
                           xFract="0.33920815"
                           y3="5.86394"
                           yFract="0.66339915"
                           z3="2.88811"
                           zFract="0.34903628"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48576"
                           xFract="0.50748292"
                           y3="7.44473"
                           yFract="0.84223706"
                           z3="4.10871"
                           zFract="0.49654925"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97146"
                           xFract="0.33616716"
                           y3="5.97843"
                           yFract="0.67635163"
                           z3="5.46527"
                           zFract="0.66049337"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41048"
                           xFract="0.49896634"
                           y3="7.37291"
                           yFract="0.83411192"
                           z3="6.9684"
                           zFract="0.84215089"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97999"
                           xFract="0.67652812"
                           y3="8.76196"
                           yFract="0.9912579"
                           z3="0.05983"
                           zFract="0.00723063"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33716"
                           xFract="0.83006745"
                           y3="1.52687"
                           yFract="0.17273783"
                           z3="1.35569"
                           zFract="0.16383898"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86405"
                           xFract="0.6634116"
                           y3="0.07791"
                           yFract="0.00881411"
                           z3="2.8432"
                           zFract="0.34360878"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44849"
                           xFract="0.84266243"
                           y3="1.34508"
                           yFract="0.15217157"
                           z3="4.24964"
                           zFract="0.51358104"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9552"
                           xFract="0.67372358"
                           y3="8.61154"
                           yFract="0.97424058"
                           z3="5.54098"
                           zFract="0.66964314"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40549"
                           xFract="0.83779776"
                           y3="1.5058"
                           yFract="0.17035414"
                           z3="6.9573"
                           zFract="0.84080942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87258"
                           xFract="0.66437661"
                           y3="2.93306"
                           yFract="0.33182289"
                           z3="0.03278"
                           zFract="0.00396156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2556"
                           xFract="0.8208404"
                           y3="4.40583"
                           yFract="0.49844028"
                           z3="1.36436"
                           zFract="0.16488677"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90592"
                           xFract="0.66814843"
                           y3="2.9339"
                           yFract="0.33191792"
                           z3="2.73596"
                           zFract="0.33064852"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36107"
                           xFract="0.83277243"
                           y3="4.20689"
                           yFract="0.4759338"
                           z3="4.22909"
                           zFract="0.51109751"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87114"
                           xFract="0.6642137"
                           y3="2.89477"
                           yFract="0.32749107"
                           z3="5.58407"
                           zFract="0.67485069"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35669"
                           xFract="0.83227692"
                           y3="4.47951"
                           yFract="0.50677584"
                           z3="6.92273"
                           zFract="0.83663154"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84687"
                           xFract="0.66146799"
                           y3="6.00041"
                           yFract="0.67883827"
                           z3="0.00146"
                           zFract="0.00017645"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39428"
                           xFract="0.83652955"
                           y3="7.34558"
                           yFract="0.83102002"
                           z3="1.30891"
                           zFract="0.15818548"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78767"
                           xFract="0.65477057"
                           y3="5.93893"
                           yFract="0.67188292"
                           z3="2.77463"
                           zFract="0.3353219"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36356"
                           xFract="0.83305413"
                           y3="7.22689"
                           yFract="0.81759239"
                           z3="3.93579"
                           zFract="0.47565138"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91932"
                           xFract="0.6696644"
                           y3="5.84732"
                           yFract="0.6615189"
                           z3="5.47243"
                           zFract="0.66135867"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36534"
                           xFract="0.83325551"
                           y3="7.42587"
                           yFract="0.84010339"
                           z3="6.95071"
                           zFract="0.840013"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7s10;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s16s26s28s32;s21s23s32s33;s10s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s26s32s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82183"
                           xFract="0.99803111"
                           y3="0.06203"
                           yFract="0.00701758"
                           z3="8.18654"
                           zFract="0.98936656"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22229"
                           xFract="0.13828009"
                           y3="1.43611"
                           yFract="0.16246997"
                           z3="1.55305"
                           zFract="0.18769049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04262"
                           xFract="0.00482169"
                           y3="0.02193"
                           yFract="0.00248098"
                           z3="2.7820"
                           zFract="0.33621258"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42575"
                           xFract="0.16129792"
                           y3="1.59825"
                           yFract="0.18081319"
                           z3="4.13376"
                           zFract="0.49957661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75861"
                           xFract="0.9908789"
                           y3="8.81901"
                           yFract="0.99771208"
                           z3="5.43301"
                           zFract="0.65659466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4925"
                           xFract="0.16884948"
                           y3="1.38207"
                           yFract="0.15635632"
                           z3="6.86059"
                           zFract="0.82912175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07404"
                           xFract="0.00837629"
                           y3="2.99299"
                           yFract="0.33860289"
                           z3="8.27273"
                           zFract="0.99978287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37807"
                           xFract="0.15590379"
                           y3="4.33504"
                           yFract="0.49043166"
                           z3="1.34526"
                           zFract="0.16257848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03335"
                           xFract="0.00377295"
                           y3="3.02401"
                           yFract="0.34211224"
                           z3="2.82106"
                           zFract="0.3409331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62124"
                           xFract="0.18341409"
                           y3="4.40294"
                           yFract="0.49811333"
                           z3="4.20968"
                           zFract="0.50875176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7829"
                           xFract="0.99362688"
                           y3="2.78793"
                           yFract="0.31540404"
                           z3="5.53594"
                           zFract="0.66903404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36901"
                           xFract="0.15487881"
                           y3="4.32022"
                           yFract="0.48875505"
                           z3="6.87198"
                           zFract="0.83049826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10747"
                           xFract="0.01215829"
                           y3="5.87469"
                           yFract="0.66461532"
                           z3="8.18106"
                           zFract="0.98870429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55154"
                           xFract="0.17552879"
                           y3="7.42166"
                           yFract="0.8396271"
                           z3="1.20966"
                           zFract="0.14619084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04683"
                           xFract="0.00529797"
                           y3="6.13864"
                           yFract="0.69447651"
                           z3="2.71519"
                           zFract="0.32813841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41537"
                           xFract="0.16012361"
                           y3="7.44545"
                           yFract="0.84231851"
                           z3="4.14658"
                           zFract="0.50112594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01598"
                           xFract="0.00180785"
                           y3="5.9605"
                           yFract="0.67432318"
                           z3="5.46667"
                           zFract="0.66066256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48831"
                           xFract="0.16837546"
                           y3="7.34835"
                           yFract="0.8313334"
                           z3="6.84755"
                           zFract="0.82754582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.79263"
                           xFract="0.31593577"
                           y3="0.10945"
                           yFract="0.0123823"
                           z3="8.1955"
                           zFract="0.9904494"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47881"
                           xFract="0.50669665"
                           y3="1.35451"
                           yFract="0.1532384"
                           z3="1.2600"
                           zFract="0.15227457"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80639"
                           xFract="0.31749246"
                           y3="8.8219"
                           yFract="0.99803903"
                           z3="2.77099"
                           zFract="0.33488199"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53493"
                           xFract="0.51304562"
                           y3="1.46078"
                           yFract="0.16526094"
                           z3="4.12382"
                           zFract="0.49837533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88453"
                           xFract="0.32633259"
                           y3="8.82956"
                           yFract="0.99890562"
                           z3="5.36642"
                           zFract="0.64854707"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41003"
                           xFract="0.49891543"
                           y3="1.43643"
                           yFract="0.16250617"
                           z3="6.80541"
                           zFract="0.82245309"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06029"
                           xFract="0.34621667"
                           y3="2.92274"
                           yFract="0.33065537"
                           z3="0.03568"
                           zFract="0.00431203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24441"
                           xFract="0.48017851"
                           y3="4.43909"
                           yFract="0.50220305"
                           z3="1.5052"
                           zFract="0.18190769"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03023"
                           xFract="0.34281592"
                           y3="2.91054"
                           yFract="0.32927516"
                           z3="2.71735"
                           zFract="0.32839945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.51236"
                           xFract="0.51049223"
                           y3="4.44578"
                           yFract="0.5029599"
                           z3="4.20454"
                           zFract="0.50813058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06988"
                           xFract="0.34730161"
                           y3="2.95842"
                           yFract="0.33469192"
                           z3="5.47858"
                           zFract="0.66210192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39786"
                           xFract="0.49753862"
                           y3="4.51246"
                           yFract="0.51050354"
                           z3="7.02375"
                           zFract="0.84884009"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04036"
                           xFract="0.34396195"
                           y3="5.86584"
                           yFract="0.6636141"
                           z3="8.2043"
                           zFract="0.99151291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33286"
                           xFract="0.49018504"
                           y3="7.52674"
                           yFract="0.85151501"
                           z3="1.50122"
                           zFract="0.18142669"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00016"
                           xFract="0.33941405"
                           y3="5.86459"
                           yFract="0.66347269"
                           z3="2.8994"
                           zFract="0.35040071"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48934"
                           xFract="0.50788793"
                           y3="7.45167"
                           yFract="0.84302219"
                           z3="4.10689"
                           zFract="0.4963293"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9746"
                           xFract="0.33652239"
                           y3="5.98662"
                           yFract="0.67727818"
                           z3="5.46188"
                           zFract="0.66008368"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40803"
                           xFract="0.49868917"
                           y3="7.37657"
                           yFract="0.83452598"
                           z3="6.97347"
                           zFract="0.84276361"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98635"
                           xFract="0.67724764"
                           y3="8.75663"
                           yFract="0.9906549"
                           z3="0.06405"
                           zFract="0.00774062"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33694"
                           xFract="0.83004256"
                           y3="1.53169"
                           yFract="0.17328312"
                           z3="1.35485"
                           zFract="0.16373746"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86636"
                           xFract="0.66367293"
                           y3="0.08452"
                           yFract="0.00956192"
                           z3="2.84803"
                           zFract="0.3441925"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44996"
                           xFract="0.84282874"
                           y3="1.3368"
                           yFract="0.15123483"
                           z3="4.25594"
                           zFract="0.51434241"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96184"
                           xFract="0.67447477"
                           y3="8.59324"
                           yFract="0.97217027"
                           z3="5.54293"
                           zFract="0.6698788"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40591"
                           xFract="0.83784527"
                           y3="1.50771"
                           yFract="0.17057022"
                           z3="6.96342"
                           zFract="0.84154904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86791"
                           xFract="0.66384828"
                           y3="2.9333"
                           yFract="0.33185004"
                           z3="0.03414"
                           zFract="0.00412592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.24802"
                           xFract="0.81998286"
                           y3="4.40783"
                           yFract="0.49866654"
                           z3="1.36349"
                           zFract="0.16478163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90583"
                           xFract="0.66813825"
                           y3="2.93129"
                           yFract="0.33162265"
                           z3="2.73434"
                           zFract="0.33045274"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36062"
                           xFract="0.83272152"
                           y3="4.19126"
                           yFract="0.47416555"
                           z3="4.23654"
                           zFract="0.51199787"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86926"
                           xFract="0.66400101"
                           y3="2.89053"
                           yFract="0.32701139"
                           z3="5.59223"
                           zFract="0.67583684"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35604"
                           xFract="0.83220338"
                           y3="4.48415"
                           yFract="0.50730077"
                           z3="6.9253"
                           zFract="0.83694213"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84154"
                           xFract="0.66086499"
                           y3="6.00972"
                           yFract="0.67989153"
                           z3="0.00473"
                           zFract="0.00057163"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39805"
                           xFract="0.83695605"
                           y3="7.3440"
                           yFract="0.83084127"
                           z3="1.30367"
                           zFract="0.15755221"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77839"
                           xFract="0.65372071"
                           y3="5.94029"
                           yFract="0.67203678"
                           z3="2.77299"
                           zFract="0.3351237"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36063"
                           xFract="0.83272266"
                           y3="7.2181"
                           yFract="0.81659795"
                           z3="3.92074"
                           zFract="0.47383254"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92299"
                           xFract="0.67007959"
                           y3="5.84567"
                           yFract="0.66133223"
                           z3="5.47009"
                           zFract="0.66107588"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36842"
                           xFract="0.83360395"
                           y3="7.42666"
                           yFract="0.84019276"
                           z3="6.95531"
                           zFract="0.84056893"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7s10;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19s22;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s16s26s28s32;s21s23s32s33;s10s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s44;s11s45;s22s24s28s30s40s42s46;s11s47;s32s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82134"
                           xFract="0.99797567"
                           y3="0.06574"
                           yFract="0.0074373"
                           z3="8.18119"
                           zFract="0.98872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20697"
                           xFract="0.13654691"
                           y3="1.43749"
                           yFract="0.16262609"
                           z3="1.5617"
                           zFract="0.18873587"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04073"
                           xFract="0.00460787"
                           y3="0.01782"
                           yFract="0.00201601"
                           z3="2.78488"
                           zFract="0.33656064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42453"
                           xFract="0.1611599"
                           y3="1.60837"
                           yFract="0.18195808"
                           z3="4.13413"
                           zFract="0.49962133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75471"
                           xFract="0.99043769"
                           y3="8.81243"
                           yFract="0.99696767"
                           z3="5.43051"
                           zFract="0.65629252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49302"
                           xFract="0.16890831"
                           y3="1.3801"
                           yFract="0.15613345"
                           z3="6.85314"
                           zFract="0.82822139"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07562"
                           xFract="0.00855504"
                           y3="2.99292"
                           yFract="0.33859497"
                           z3="8.27231"
                           zFract="0.99973211"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37541"
                           xFract="0.15560286"
                           y3="4.33254"
                           yFract="0.49014883"
                           z3="1.34516"
                           zFract="0.1625664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03164"
                           xFract="0.0035795"
                           y3="3.03263"
                           yFract="0.34308744"
                           z3="2.82748"
                           zFract="0.34170897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62994"
                           xFract="0.18439834"
                           y3="4.40059"
                           yFract="0.49784747"
                           z3="4.21571"
                           zFract="0.5094805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78053"
                           xFract="0.99335876"
                           y3="2.77835"
                           yFract="0.31432024"
                           z3="5.54062"
                           zFract="0.66959963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3655"
                           xFract="0.15448172"
                           y3="4.31228"
                           yFract="0.48785678"
                           z3="6.86556"
                           zFract="0.82972238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11452"
                           xFract="0.01295587"
                           y3="5.8737"
                           yFract="0.66450332"
                           z3="8.17521"
                           zFract="0.9879973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55796"
                           xFract="0.1762551"
                           y3="7.42401"
                           yFract="0.83989296"
                           z3="1.19566"
                           zFract="0.1444989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05685"
                           xFract="0.00643155"
                           y3="6.1501"
                           yFract="0.695773"
                           z3="2.70688"
                           zFract="0.32713412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41135"
                           xFract="0.15966882"
                           y3="7.44958"
                           yFract="0.84278575"
                           z3="4.14754"
                           zFract="0.50124196"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01551"
                           xFract="0.00175468"
                           y3="5.96419"
                           yFract="0.67474063"
                           z3="5.46177"
                           zFract="0.66007038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49004"
                           xFract="0.16857118"
                           y3="7.34871"
                           yFract="0.83137412"
                           z3="6.84239"
                           zFract="0.82692222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.78354"
                           xFract="0.3149074"
                           y3="0.1189"
                           yFract="0.01345139"
                           z3="8.1911"
                           zFract="0.98991765"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48258"
                           xFract="0.50712316"
                           y3="1.3429"
                           yFract="0.15192494"
                           z3="1.25163"
                           zFract="0.15126303"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79497"
                           xFract="0.31620049"
                           y3="8.82505"
                           yFract="0.99839539"
                           z3="2.7732"
                           zFract="0.33514908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54214"
                           xFract="0.5138613"
                           y3="1.45907"
                           yFract="0.16506748"
                           z3="4.12487"
                           zFract="0.49850223"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88179"
                           xFract="0.32602261"
                           y3="8.83015"
                           yFract="0.99897237"
                           z3="5.35495"
                           zFract="0.64716088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41032"
                           xFract="0.49894824"
                           y3="1.42848"
                           yFract="0.16160677"
                           z3="6.79892"
                           zFract="0.82166875"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0660"
                           xFract="0.34686265"
                           y3="2.91781"
                           yFract="0.33009763"
                           z3="0.03804"
                           zFract="0.00459724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23543"
                           xFract="0.47916259"
                           y3="4.44255"
                           yFract="0.50259448"
                           z3="1.5130"
                           zFract="0.18285034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03569"
                           xFract="0.34343362"
                           y3="2.90344"
                           yFract="0.32847192"
                           z3="2.71562"
                           zFract="0.32819037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.51978"
                           xFract="0.51133167"
                           y3="4.4449"
                           yFract="0.50286034"
                           z3="4.20972"
                           zFract="0.50875659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08082"
                           xFract="0.34853927"
                           y3="2.95879"
                           yFract="0.33473378"
                           z3="5.47747"
                           zFract="0.66196777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40017"
                           xFract="0.49779995"
                           y3="4.51692"
                           yFract="0.51100811"
                           z3="7.02952"
                           zFract="0.84953741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0418"
                           xFract="0.34412486"
                           y3="5.86544"
                           yFract="0.66356885"
                           z3="8.20267"
                           zFract="0.99131592"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32395"
                           xFract="0.48917703"
                           y3="7.5401"
                           yFract="0.85302645"
                           z3="1.50878"
                           zFract="0.18234034"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00118"
                           xFract="0.33952944"
                           y3="5.86621"
                           yFract="0.66365596"
                           z3="2.91043"
                           zFract="0.35173371"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49214"
                           xFract="0.5082047"
                           y3="7.45844"
                           yFract="0.8437881"
                           z3="4.10528"
                           zFract="0.49613472"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9780"
                           xFract="0.33690704"
                           y3="5.99483"
                           yFract="0.678207"
                           z3="5.45891"
                           zFract="0.65972474"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40511"
                           xFract="0.49835882"
                           y3="7.3811"
                           yFract="0.83503847"
                           z3="6.97803"
                           zFract="0.8433147"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99218"
                           xFract="0.6779072"
                           y3="8.75185"
                           yFract="0.99011413"
                           z3="0.06788"
                           zFract="0.00820349"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33739"
                           xFract="0.83009347"
                           y3="1.53641"
                           yFract="0.17381711"
                           z3="1.35436"
                           zFract="0.16367824"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87009"
                           xFract="0.66409491"
                           y3="0.09081"
                           yFract="0.01027352"
                           z3="2.85186"
                           zFract="0.34465536"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44958"
                           xFract="0.84278575"
                           y3="1.32973"
                           yFract="0.15043499"
                           z3="4.26097"
                           zFract="0.5149503"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96867"
                           xFract="0.67524746"
                           y3="8.57591"
                           yFract="0.97020969"
                           z3="5.54471"
                           zFract="0.67009392"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40536"
                           xFract="0.83778305"
                           y3="1.5093"
                           yFract="0.1707501"
                           z3="6.9696"
                           zFract="0.84229591"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8625"
                           xFract="0.66323624"
                           y3="2.93393"
                           yFract="0.33192131"
                           z3="0.03503"
                           zFract="0.00423347"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.24121"
                           xFract="0.81921244"
                           y3="4.41069"
                           yFract="0.4989901"
                           z3="1.36273"
                           zFract="0.16468978"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90533"
                           xFract="0.66808168"
                           y3="2.92835"
                           yFract="0.33129004"
                           z3="2.73281"
                           zFract="0.33026783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36004"
                           xFract="0.83265591"
                           y3="4.17686"
                           yFract="0.47253645"
                           z3="4.24379"
                           zFract="0.51287405"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86744"
                           xFract="0.66379511"
                           y3="2.88652"
                           yFract="0.32655773"
                           z3="5.60084"
                           zFract="0.67687739"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35543"
                           xFract="0.83213437"
                           y3="4.48851"
                           yFract="0.50779403"
                           z3="6.92788"
                           zFract="0.83725393"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8360"
                           xFract="0.66023824"
                           y3="6.01876"
                           yFract="0.68091424"
                           z3="0.00882"
                           zFract="0.00106592"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40217"
                           xFract="0.83742216"
                           y3="7.34246"
                           yFract="0.83066705"
                           z3="1.29883"
                           zFract="0.15696729"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76919"
                           xFract="0.6526799"
                           y3="5.94086"
                           yFract="0.67210126"
                           z3="2.7704"
                           zFract="0.33481069"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35686"
                           xFract="0.83229615"
                           y3="7.21053"
                           yFract="0.81574155"
                           z3="3.90691"
                           zFract="0.47216115"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9270"
                           xFract="0.67053325"
                           y3="5.84479"
                           yFract="0.66123267"
                           z3="5.46828"
                           zFract="0.66085714"/>
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                           id="a54"
                           x3="7.37244"
                           xFract="0.83405874"
                           y3="7.42602"
                           yFract="0.84012036"
                           z3="6.9598"
                           zFract="0.84111155"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7s10;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19s22;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s16s26s28s32;s21s23s32s33;s10s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s44;s11s45;s22s24s28s30s40s42s46;s11s47;s32s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8212"
                           xFract="0.99795983"
                           y3="0.06906"
                           yFract="0.00781289"
                           z3="8.17644"
                           zFract="0.98814595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19319"
                           xFract="0.13498795"
                           y3="1.44011"
                           yFract="0.1629225"
                           z3="1.5687"
                           zFract="0.18958184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03739"
                           xFract="0.00423"
                           y3="0.01215"
                           yFract="0.00137455"
                           z3="2.78809"
                           zFract="0.33694858"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4240"
                           xFract="0.16109994"
                           y3="1.61827"
                           yFract="0.18307809"
                           z3="4.13466"
                           zFract="0.49968538"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75164"
                           xFract="0.99009037"
                           y3="8.80462"
                           yFract="0.99608411"
                           z3="5.42929"
                           zFract="0.65614508"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49314"
                           xFract="0.16892189"
                           y3="1.37967"
                           yFract="0.1560848"
                           z3="6.84441"
                           zFract="0.82716635"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07598"
                           xFract="0.00859577"
                           y3="2.99181"
                           yFract="0.33846939"
                           z3="8.27183"
                           zFract="0.9996741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37416"
                           xFract="0.15546144"
                           y3="4.33115"
                           yFract="0.48999158"
                           z3="1.34576"
                           zFract="0.16263891"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02885"
                           xFract="0.00326386"
                           y3="3.04178"
                           yFract="0.3441226"
                           z3="2.83409"
                           zFract="0.34250781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63771"
                           xFract="0.18527738"
                           y3="4.39795"
                           yFract="0.4975488"
                           z3="4.22172"
                           zFract="0.51020683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77871"
                           xFract="0.99315286"
                           y3="2.7698"
                           yFract="0.31335296"
                           z3="5.54607"
                           zFract="0.67025828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36332"
                           xFract="0.15423509"
                           y3="4.30452"
                           yFract="0.48697888"
                           z3="6.85804"
                           zFract="0.82881357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12112"
                           xFract="0.01370255"
                           y3="5.8728"
                           yFract="0.6644015"
                           z3="8.16988"
                           zFract="0.98735315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56425"
                           xFract="0.1769667"
                           y3="7.42579"
                           yFract="0.84009434"
                           z3="1.18185"
                           zFract="0.14282992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06854"
                           xFract="0.00775407"
                           y3="6.15925"
                           yFract="0.69680816"
                           z3="2.69732"
                           zFract="0.32597877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40759"
                           xFract="0.15924345"
                           y3="7.45295"
                           yFract="0.843167"
                           z3="4.14859"
                           zFract="0.50136886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01454"
                           xFract="0.00164494"
                           y3="5.96731"
                           yFract="0.6750936"
                           z3="5.45671"
                           zFract="0.65945887"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49191"
                           xFract="0.16878273"
                           y3="7.34955"
                           yFract="0.83146915"
                           z3="6.83698"
                           zFract="0.82626841"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.77557"
                           xFract="0.31400573"
                           y3="0.12835"
                           yFract="0.01452049"
                           z3="8.18738"
                           zFract="0.98946808"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4860"
                           xFract="0.50751007"
                           y3="1.3310"
                           yFract="0.15057867"
                           z3="1.24373"
                           zFract="0.1503083"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.78361"
                           xFract="0.31491531"
                           y3="8.82937"
                           yFract="0.99888412"
                           z3="2.77562"
                           zFract="0.33544154"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54865"
                           xFract="0.51459779"
                           y3="1.45727"
                           yFract="0.16486384"
                           z3="4.12656"
                           zFract="0.49870647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8797"
                           xFract="0.32578617"
                           y3="8.83116"
                           yFract="0.99908663"
                           z3="5.34391"
                           zFract="0.64582667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41084"
                           xFract="0.49900707"
                           y3="1.41929"
                           yFract="0.16056709"
                           z3="6.79277"
                           zFract="0.82092551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07083"
                           xFract="0.34740908"
                           y3="2.91225"
                           yFract="0.32946861"
                           z3="0.04016"
                           zFract="0.00485345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22786"
                           xFract="0.47830618"
                           y3="4.44648"
                           yFract="0.50303909"
                           z3="1.51997"
                           zFract="0.18369268"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04071"
                           xFract="0.34400155"
                           y3="2.89525"
                           yFract="0.32754537"
                           z3="2.71438"
                           zFract="0.32804052"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52705"
                           xFract="0.51215414"
                           y3="4.44323"
                           yFract="0.50267141"
                           z3="4.21472"
                           zFract="0.50936086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09186"
                           xFract="0.34978825"
                           y3="2.95897"
                           yFract="0.33475414"
                           z3="5.47692"
                           zFract="0.6619013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40357"
                           xFract="0.4981846"
                           y3="4.52045"
                           yFract="0.51140747"
                           z3="7.03392"
                           zFract="0.85006917"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04152"
                           xFract="0.34409318"
                           y3="5.86557"
                           yFract="0.66358356"
                           z3="8.20217"
                           zFract="0.99125549"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.31474"
                           xFract="0.48813509"
                           y3="7.55331"
                           yFract="0.85452093"
                           z3="1.51561"
                           zFract="0.18316576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00139"
                           xFract="0.3395532"
                           y3="5.86889"
                           yFract="0.66395915"
                           z3="2.92122"
                           zFract="0.35303772"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49414"
                           xFract="0.50843096"
                           y3="7.46507"
                           yFract="0.84453816"
                           z3="4.10385"
                           zFract="0.4959619"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98172"
                           xFract="0.33732789"
                           y3="6.00306"
                           yFract="0.67913807"
                           z3="5.4564"
                           zFract="0.6594214"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40167"
                           xFract="0.49796965"
                           y3="7.38659"
                           yFract="0.83565956"
                           z3="6.98205"
                           zFract="0.84380053"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99748"
                           xFract="0.6785068"
                           y3="8.74763"
                           yFract="0.98963671"
                           z3="0.07129"
                           zFract="0.0086156"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33856"
                           xFract="0.83022583"
                           y3="1.54106"
                           yFract="0.17434317"
                           z3="1.35422"
                           zFract="0.16366132"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87537"
                           xFract="0.66469225"
                           y3="0.09678"
                           yFract="0.01094891"
                           z3="2.8546"
                           zFract="0.3449865"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44721"
                           xFract="0.84251762"
                           y3="1.32392"
                           yFract="0.14977769"
                           z3="4.2647"
                           zFract="0.51540108"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97571"
                           xFract="0.67604391"
                           y3="8.55954"
                           yFract="0.96835772"
                           z3="5.54631"
                           zFract="0.67028728"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40376"
                           xFract="0.83760204"
                           y3="1.51055"
                           yFract="0.17089151"
                           z3="6.97586"
                           zFract="0.84305245"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8563"
                           xFract="0.66253482"
                           y3="2.93496"
                           yFract="0.33203784"
                           z3="0.03544"
                           zFract="0.00428302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23515"
                           xFract="0.81852686"
                           y3="4.41446"
                           yFract="0.49941661"
                           z3="1.36209"
                           zFract="0.16461244"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90439"
                           xFract="0.66797534"
                           y3="2.92507"
                           yFract="0.33091896"
                           z3="2.73137"
                           zFract="0.33009381"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35926"
                           xFract="0.83256767"
                           y3="4.16371"
                           yFract="0.47104876"
                           z3="4.25087"
                           zFract="0.51372969"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86571"
                           xFract="0.66359939"
                           y3="2.88273"
                           yFract="0.32612896"
                           z3="5.60999"
                           zFract="0.67798319"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35485"
                           xFract="0.83206875"
                           y3="4.4926"
                           yFract="0.50825674"
                           z3="6.93049"
                           zFract="0.83756936"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83021"
                           xFract="0.65958321"
                           y3="6.02757"
                           yFract="0.68191094"
                           z3="0.01383"
                           zFract="0.00167139"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40669"
                           xFract="0.83793352"
                           y3="7.3409"
                           yFract="0.83049056"
                           z3="1.29438"
                           zFract="0.15642949"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76002"
                           xFract="0.65164248"
                           y3="5.94061"
                           yFract="0.67207298"
                           z3="2.76678"
                           zFract="0.3343732"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35221"
                           xFract="0.83177008"
                           y3="7.20418"
                           yFract="0.81502316"
                           z3="3.89431"
                           zFract="0.4706384"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93138"
                           xFract="0.67102877"
                           y3="5.84473"
                           yFract="0.66122589"
                           z3="5.46701"
                           zFract="0.66070365"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37749"
                           xFract="0.83463006"
                           y3="7.42381"
                           yFract="0.83987033"
                           z3="6.96421"
                           zFract="0.84164452"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7s10;s12;;s8s14;s15;s10s12s16;s13s17;s6;;s14s16;;s16s18s21;s19s22;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s16s26s28s32;s21s23s32s33;s10s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s44;s11s45;s22s24s28s30s40s42s46;s11s47;s32s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82149"
                           xFract="0.99799264"
                           y3="0.07199"
                           yFract="0.00814437"
                           z3="8.17231"
                           zFract="0.98764682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18093"
                           xFract="0.13360095"
                           y3="1.44406"
                           yFract="0.16336937"
                           z3="1.57402"
                           zFract="0.19022478"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0325"
                           xFract="0.00367679"
                           y3="0.00484"
                           yFract="0.00054756"
                           z3="2.79163"
                           zFract="0.3373764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42417"
                           xFract="0.16111917"
                           y3="1.62798"
                           yFract="0.1841766"
                           z3="4.13536"
                           zFract="0.49976998"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7494"
                           xFract="0.98983696"
                           y3="8.79549"
                           yFract="0.99505121"
                           z3="5.42941"
                           zFract="0.65615959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49283"
                           xFract="0.16888682"
                           y3="1.38085"
                           yFract="0.1562183"
                           z3="6.83425"
                           zFract="0.82593848"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07507"
                           xFract="0.00849282"
                           y3="2.98964"
                           yFract="0.3382239"
                           z3="8.27128"
                           zFract="0.99960763"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3744"
                           xFract="0.1554886"
                           y3="4.33089"
                           yFract="0.48996217"
                           z3="1.34706"
                           zFract="0.16279602"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02494"
                           xFract="0.00282151"
                           y3="3.05154"
                           yFract="0.34522677"
                           z3="2.84091"
                           zFract="0.34333202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64454"
                           xFract="0.18605007"
                           y3="4.39497"
                           yFract="0.49721166"
                           z3="4.22773"
                           zFract="0.51093315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77742"
                           xFract="0.99300692"
                           y3="2.7623"
                           yFract="0.31250447"
                           z3="5.55235"
                           zFract="0.67101723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36256"
                           xFract="0.15414911"
                           y3="4.2969"
                           yFract="0.48611681"
                           z3="6.84934"
                           zFract="0.82776215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1273"
                           xFract="0.0144017"
                           y3="5.87198"
                           yFract="0.66430873"
                           z3="8.16505"
                           zFract="0.98676943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57043"
                           xFract="0.17766586"
                           y3="7.42699"
                           yFract="0.84023009"
                           z3="1.1682"
                           zFract="0.14118028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08206"
                           xFract="0.00928361"
                           y3="6.16602"
                           yFract="0.69757406"
                           z3="2.68638"
                           zFract="0.32465664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40412"
                           xFract="0.15885088"
                           y3="7.4555"
                           yFract="0.84345549"
                           z3="4.14975"
                           zFract="0.50150905"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01304"
                           xFract="0.00147524"
                           y3="5.96982"
                           yFract="0.67537757"
                           z3="5.45147"
                           zFract="0.6588256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49393"
                           xFract="0.16901126"
                           y3="7.35093"
                           yFract="0.83162528"
                           z3="6.83127"
                           zFract="0.82557834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76878"
                           xFract="0.31323757"
                           y3="0.13784"
                           yFract="0.01559411"
                           z3="8.18436"
                           zFract="0.9891031"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48907"
                           xFract="0.50785738"
                           y3="1.31879"
                           yFract="0.14919733"
                           z3="1.23632"
                           zFract="0.14941278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.77227"
                           xFract="0.3136324"
                           y3="8.83498"
                           yFract="0.99951879"
                           z3="2.77827"
                           zFract="0.3357618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55442"
                           xFract="0.51525056"
                           y3="1.45536"
                           yFract="0.16464776"
                           z3="4.12896"
                           zFract="0.49899652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87828"
                           xFract="0.32562552"
                           y3="8.83265"
                           yFract="0.9992552"
                           z3="5.33328"
                           zFract="0.644542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41162"
                           xFract="0.49909531"
                           y3="1.40873"
                           yFract="0.15937242"
                           z3="6.78699"
                           zFract="0.82022698"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07477"
                           xFract="0.34785482"
                           y3="2.90601"
                           yFract="0.32876267"
                           z3="0.04205"
                           zFract="0.00508186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2217"
                           xFract="0.47760929"
                           y3="4.45089"
                           yFract="0.503538"
                           z3="1.52609"
                           zFract="0.1844323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0453"
                           xFract="0.34452082"
                           y3="2.88588"
                           yFract="0.32648532"
                           z3="2.71362"
                           zFract="0.32794867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53418"
                           xFract="0.51296077"
                           y3="4.44073"
                           yFract="0.50238858"
                           z3="4.21951"
                           zFract="0.50993974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10307"
                           xFract="0.35105646"
                           y3="2.95893"
                           yFract="0.33474961"
                           z3="5.47696"
                           zFract="0.66190614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40813"
                           xFract="0.49870048"
                           y3="4.52302"
                           yFract="0.51169821"
                           z3="7.03689"
                           zFract="0.8504281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03944"
                           xFract="0.34385787"
                           y3="5.86626"
                           yFract="0.66366162"
                           z3="8.20282"
                           zFract="0.99133404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.30517"
                           xFract="0.48705241"
                           y3="7.56639"
                           yFract="0.85600069"
                           z3="1.52168"
                           zFract="0.18389934"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00074"
                           xFract="0.33947966"
                           y3="5.87269"
                           yFract="0.66438906"
                           z3="2.93179"
                           zFract="0.35431513"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49531"
                           xFract="0.50856333"
                           y3="7.47157"
                           yFract="0.84527352"
                           z3="4.10258"
                           zFract="0.49580842"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9858"
                           xFract="0.33778947"
                           y3="6.01136"
                           yFract="0.68007707"
                           z3="5.45435"
                           zFract="0.65917366"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39764"
                           xFract="0.49751373"
                           y3="7.39313"
                           yFract="0.83639945"
                           z3="6.98554"
                           zFract="0.84422231"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00224"
                           xFract="0.6790453"
                           y3="8.74398"
                           yFract="0.98922378"
                           z3="0.07426"
                           zFract="0.00897453"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34049"
                           xFract="0.83044418"
                           y3="1.54565"
                           yFract="0.17486245"
                           z3="1.35445"
                           zFract="0.16368912"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88228"
                           xFract="0.66547399"
                           y3="0.10241"
                           yFract="0.01158585"
                           z3="2.85617"
                           zFract="0.34517624"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44278"
                           xFract="0.84201645"
                           y3="1.31944"
                           yFract="0.14927086"
                           z3="4.26711"
                           zFract="0.51569234"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98303"
                           xFract="0.67687204"
                           y3="8.54413"
                           yFract="0.96661436"
                           z3="5.54773"
                           zFract="0.67045889"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40102"
                           xFract="0.83729206"
                           y3="1.51142"
                           yFract="0.17098994"
                           z3="6.98224"
                           zFract="0.84382349"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84925"
                           xFract="0.66173724"
                           y3="2.93643"
                           yFract="0.33220414"
                           z3="0.03538"
                           zFract="0.00427577"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22988"
                           xFract="0.81793065"
                           y3="4.4192"
                           yFract="0.49995285"
                           z3="1.36154"
                           zFract="0.16454597"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90297"
                           xFract="0.66781469"
                           y3="2.92143"
                           yFract="0.33050716"
                           z3="2.7300"
                           zFract="0.32992824"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35822"
                           xFract="0.83245001"
                           y3="4.15185"
                           yFract="0.46970702"
                           z3="4.25785"
                           zFract="0.51457324"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86407"
                           xFract="0.66341386"
                           y3="2.87918"
                           yFract="0.32572734"
                           z3="5.61974"
                           zFract="0.67916151"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35429"
                           xFract="0.8320054"
                           y3="4.49641"
                           yFract="0.50868777"
                           z3="6.93318"
                           zFract="0.83789445"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8241"
                           xFract="0.65889197"
                           y3="6.03616"
                           yFract="0.68288274"
                           z3="0.01981"
                           zFract="0.00239409"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41169"
                           xFract="0.83849918"
                           y3="7.3393"
                           yFract="0.83030955"
                           z3="1.29036"
                           zFract="0.15594366"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.75082"
                           xFract="0.65060166"
                           y3="5.93953"
                           yFract="0.6719508"
                           z3="2.76204"
                           zFract="0.33380036"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34664"
                           xFract="0.83113994"
                           y3="7.19902"
                           yFract="0.8144394"
                           z3="3.88292"
                           zFract="0.46926189"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93618"
                           xFract="0.67157181"
                           y3="5.84556"
                           yFract="0.66131979"
                           z3="5.4663"
                           zFract="0.66061785"/>
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                           id="a54"
                           x3="7.38366"
                           xFract="0.83532809"
                           y3="7.41989"
                           yFract="0.83942686"
                           z3="6.96858"
                           zFract="0.84217264"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;;s2s4s8;s9;;s7s10;s12;;s8s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18s21;s19s22;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21;s10s16s26s28s32;s21s23s32s33;s10s16s18s28s30s33s34;s23s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s44;s11s45;s22s24s28s30s40s42s46;s11s47;s32s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82225"
                           xFract="0.99807862"
                           y3="0.07453"
                           yFract="0.00843173"
                           z3="8.16883"
                           zFract="0.98722626"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17018"
                           xFract="0.13238478"
                           y3="1.44941"
                           yFract="0.16397463"
                           z3="1.57763"
                           zFract="0.19066106"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0260"
                           xFract="0.00294143"
                           y3="8.83507"
                           yFract="0.99952897"
                           z3="2.79551"
                           zFract="0.33784531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42505"
                           xFract="0.16121873"
                           y3="1.6375"
                           yFract="0.18525362"
                           z3="4.13623"
                           zFract="0.49987512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74794"
                           xFract="0.98967179"
                           y3="8.78499"
                           yFract="0.99386333"
                           z3="5.43094"
                           zFract="0.65634449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49206"
                           xFract="0.1687997"
                           y3="1.38375"
                           yFract="0.15654638"
                           z3="6.82254"
                           zFract="0.82452329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07283"
                           xFract="0.0082394"
                           y3="2.98642"
                           yFract="0.33785961"
                           z3="8.27066"
                           zFract="0.9995327"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37622"
                           xFract="0.1556945"
                           y3="4.33179"
                           yFract="0.49006399"
                           z3="1.34911"
                           zFract="0.16304377"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01987"
                           xFract="0.00224793"
                           y3="3.06198"
                           yFract="0.34640786"
                           z3="2.84793"
                           zFract="0.34418041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65044"
                           xFract="0.18671755"
                           y3="4.39161"
                           yFract="0.49683154"
                           z3="4.23379"
                           zFract="0.51166552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77662"
                           xFract="0.99291641"
                           y3="2.75586"
                           yFract="0.3117759"
                           z3="5.5595"
                           zFract="0.67188133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36328"
                           xFract="0.15423057"
                           y3="4.28941"
                           yFract="0.48526945"
                           z3="6.8394"
                           zFract="0.82656087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13312"
                           xFract="0.01506013"
                           y3="5.8712"
                           yFract="0.66422049"
                           z3="8.16073"
                           zFract="0.98624735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57651"
                           xFract="0.1783537"
                           y3="7.42762"
                           yFract="0.84030137"
                           z3="1.1547"
                           zFract="0.13954877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09755"
                           xFract="0.01103602"
                           y3="6.17036"
                           yFract="0.69806505"
                           z3="2.67399"
                           zFract="0.32315927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40094"
                           xFract="0.15849112"
                           y3="7.45715"
                           yFract="0.84364216"
                           z3="4.15101"
                           zFract="0.50166132"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01096"
                           xFract="0.00123993"
                           y3="5.97169"
                           yFract="0.67558912"
                           z3="5.4460"
                           zFract="0.65816453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49613"
                           xFract="0.16926015"
                           y3="7.35288"
                           yFract="0.83184588"
                           z3="6.82522"
                           zFract="0.82484718"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76318"
                           xFract="0.31260403"
                           y3="0.14747"
                           yFract="0.01668357"
                           z3="8.18208"
                           zFract="0.98882756"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49176"
                           xFract="0.50816171"
                           y3="1.30624"
                           yFract="0.14777752"
                           z3="1.22941"
                           zFract="0.14857768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76085"
                           xFract="0.31234043"
                           y3="0.00276"
                           yFract="0.00031224"
                           z3="2.78114"
                           zFract="0.33610865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55948"
                           xFract="0.51582301"
                           y3="1.4533"
                           yFract="0.16441471"
                           z3="4.13213"
                           zFract="0.49937962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87757"
                           xFract="0.3255452"
                           y3="8.83469"
                           yFract="0.99948598"
                           z3="5.32308"
                           zFract="0.6433093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41267"
                           xFract="0.4992141"
                           y3="1.39663"
                           yFract="0.15800352"
                           z3="6.78157"
                           zFract="0.81957195"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0778"
                           xFract="0.34819761"
                           y3="2.89905"
                           yFract="0.32797527"
                           z3="0.04367"
                           zFract="0.00527764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21695"
                           xFract="0.47707191"
                           y3="4.45581"
                           yFract="0.50409461"
                           z3="1.53132"
                           zFract="0.18506436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0495"
                           xFract="0.34499598"
                           y3="2.87522"
                           yFract="0.32527934"
                           z3="2.71335"
                           zFract="0.32791604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54119"
                           xFract="0.51375382"
                           y3="4.43736"
                           yFract="0.50200733"
                           z3="4.22409"
                           zFract="0.51049325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1145"
                           xFract="0.35234956"
                           y3="2.95865"
                           yFract="0.33471794"
                           z3="5.47764"
                           zFract="0.66198832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41388"
                           xFract="0.49935099"
                           y3="4.52463"
                           yFract="0.51188036"
                           z3="7.0384"
                           zFract="0.85061059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03549"
                           xFract="0.343411"
                           y3="5.86749"
                           yFract="0.66380077"
                           z3="8.20464"
                           zFract="0.991554"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.29519"
                           xFract="0.48592336"
                           y3="7.57939"
                           yFract="0.85747141"
                           z3="1.5270"
                           zFract="0.18454228"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99921"
                           xFract="0.33930657"
                           y3="5.8777"
                           yFract="0.66495585"
                           z3="2.94217"
                           zFract="0.35556958"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49562"
                           xFract="0.5085984"
                           y3="7.4780"
                           yFract="0.84600096"
                           z3="4.10144"
                           zFract="0.49567065"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.99031"
                           xFract="0.3382997"
                           y3="6.01973"
                           yFract="0.68102398"
                           z3="5.45282"
                           zFract="0.65898875"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39295"
                           xFract="0.49698314"
                           y3="7.40082"
                           yFract="0.83726943"
                           z3="6.9885"
                           zFract="0.84458003"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00651"
                           xFract="0.67952838"
                           y3="8.74087"
                           yFract="0.98887194"
                           z3="0.07677"
                           zFract="0.00927787"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34322"
                           xFract="0.83075303"
                           y3="1.55021"
                           yFract="0.17537833"
                           z3="1.35505"
                           zFract="0.16376163"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89095"
                           xFract="0.66645485"
                           y3="0.10766"
                           yFract="0.01217979"
                           z3="2.85644"
                           zFract="0.34520887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43621"
                           xFract="0.84127317"
                           y3="1.31638"
                           yFract="0.14892468"
                           z3="4.26821"
                           zFract="0.51582528"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9907"
                           xFract="0.67773976"
                           y3="8.52967"
                           yFract="0.96497847"
                           z3="5.54895"
                           zFract="0.67060633"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39703"
                           xFract="0.83684066"
                           y3="1.51188"
                           yFract="0.17104198"
                           z3="6.98874"
                           zFract="0.84460904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84126"
                           xFract="0.66083332"
                           y3="2.93835"
                           yFract="0.33242136"
                           z3="0.03484"
                           zFract="0.00421051"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22539"
                           xFract="0.81742269"
                           y3="4.42497"
                           yFract="0.50060562"
                           z3="1.36108"
                           zFract="0.16449038"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90104"
                           xFract="0.66759635"
                           y3="2.91742"
                           yFract="0.33005351"
                           z3="2.72866"
                           zFract="0.32976629"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35681"
                           xFract="0.83229049"
                           y3="4.14131"
                           yFract="0.46851461"
                           z3="4.26483"
                           zFract="0.51541679"/>
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                           id="a47"
                           x3="5.86251"
                           xFract="0.66323737"
                           y3="2.87588"
                           yFract="0.325354"
                           z3="5.63018"
                           zFract="0.68042321"/>
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                           id="a48"
                           x3="7.35375"
                           xFract="0.83194431"
                           y3="4.49996"
                           yFract="0.50908939"
                           z3="6.93597"
                           zFract="0.83823163"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81762"
                           xFract="0.65815888"
                           y3="6.04458"
                           yFract="0.68383531"
                           z3="0.02686"
                           zFract="0.00324611"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41722"
                           xFract="0.8391248"
                           y3="7.33763"
                           yFract="0.83012062"
                           z3="1.28678"
                           zFract="0.15551101"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74152"
                           xFract="0.64954953"
                           y3="5.9376"
                           yFract="0.67173245"
                           z3="2.7561"
                           zFract="0.3330825"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34015"
                           xFract="0.83040571"
                           y3="7.19498"
                           yFract="0.81398234"
                           z3="3.87269"
                           zFract="0.46802556"/>
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                           id="a53"
                           x3="5.94145"
                           xFract="0.67216801"
                           y3="5.84733"
                           yFract="0.66152003"
                           z3="5.46619"
                           zFract="0.66060455"/>
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                           id="a54"
                           x3="7.39105"
                           xFract="0.83616413"
                           y3="7.41411"
                           yFract="0.83877295"
                           z3="6.97297"
                           zFract="0.84270319"/>
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                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82357"
                           xFract="0.99822796"
                           y3="0.0767"
                           yFract="0.00867722"
                           z3="8.16603"
                           zFract="0.98688787"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16089"
                           xFract="0.13133379"
                           y3="1.45623"
                           yFract="0.16474619"
                           z3="1.57955"
                           zFract="0.19089309"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01783"
                           xFract="0.00201714"
                           y3="8.82434"
                           yFract="0.99831507"
                           z3="2.7997"
                           zFract="0.33835168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42662"
                           xFract="0.16139635"
                           y3="1.64685"
                           yFract="0.1863114"
                           z3="4.13729"
                           zFract="0.50000322"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74723"
                           xFract="0.98959146"
                           y3="8.77313"
                           yFract="0.99252158"
                           z3="5.43389"
                           zFract="0.65670101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49085"
                           xFract="0.16866281"
                           y3="1.38845"
                           yFract="0.1570781"
                           z3="6.80913"
                           zFract="0.82290266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06925"
                           xFract="0.00783439"
                           y3="2.98215"
                           yFract="0.33737654"
                           z3="8.26997"
                           zFract="0.99944931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37973"
                           xFract="0.15609159"
                           y3="4.33384"
                           yFract="0.49029591"
                           z3="1.35192"
                           zFract="0.16338336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01359"
                           xFract="0.00153746"
                           y3="3.07317"
                           yFract="0.34767381"
                           z3="2.85515"
                           zFract="0.34505297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6554"
                           xFract="0.18727868"
                           y3="4.38783"
                           yFract="0.4964039"
                           z3="4.23991"
                           zFract="0.51240514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77626"
                           xFract="0.99287568"
                           y3="2.75052"
                           yFract="0.31117178"
                           z3="5.56757"
                           zFract="0.67285661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36558"
                           xFract="0.15449077"
                           y3="4.28202"
                           yFract="0.48443341"
                           z3="6.82817"
                           zFract="0.8252037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13864"
                           xFract="0.01568462"
                           y3="5.8704"
                           yFract="0.66412998"
                           z3="8.15691"
                           zFract="0.98578569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58251"
                           xFract="0.17903249"
                           y3="7.42766"
                           yFract="0.84030589"
                           z3="1.14135"
                           zFract="0.13793538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11511"
                           xFract="0.01302262"
                           y3="6.17221"
                           yFract="0.69827435"
                           z3="2.66007"
                           zFract="0.321477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3981"
                           xFract="0.15816982"
                           y3="7.45782"
                           yFract="0.84371795"
                           z3="4.15241"
                           zFract="0.50183052"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00823"
                           xFract="0.00093108"
                           y3="5.97283"
                           yFract="0.67571809"
                           z3="5.44026"
                           zFract="0.65747084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49854"
                           xFract="0.1695328"
                           y3="7.35547"
                           yFract="0.8321389"
                           z3="6.81881"
                           zFract="0.82407251"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75879"
                           xFract="0.31210738"
                           y3="0.15729"
                           yFract="0.01779453"
                           z3="8.18056"
                           zFract="0.98864386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49408"
                           xFract="0.50842417"
                           y3="1.29333"
                           yFract="0.14631699"
                           z3="1.22304"
                           zFract="0.14780785"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74927"
                           xFract="0.31103036"
                           y3="0.01129"
                           yFract="0.00127726"
                           z3="2.78421"
                           zFract="0.33647967"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56381"
                           xFract="0.51631287"
                           y3="1.45105"
                           yFract="0.16416016"
                           z3="4.13613"
                           zFract="0.49986303"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87757"
                           xFract="0.3255452"
                           y3="8.83732"
                           yFract="0.99978352"
                           z3="5.31331"
                           zFract="0.64212857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41401"
                           xFract="0.4993657"
                           y3="1.38281"
                           yFract="0.15644004"
                           z3="6.77656"
                           zFract="0.81896648"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0799"
                           xFract="0.34843519"
                           y3="2.89133"
                           yFract="0.32710189"
                           z3="0.04502"
                           zFract="0.00544079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21356"
                           xFract="0.47668839"
                           y3="4.46123"
                           yFract="0.50470779"
                           z3="1.53563"
                           zFract="0.18558524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05333"
                           xFract="0.34542927"
                           y3="2.86317"
                           yFract="0.3239161"
                           z3="2.71358"
                           zFract="0.32794383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5481"
                           xFract="0.51453556"
                           y3="4.43307"
                           yFract="0.50152199"
                           z3="4.22845"
                           zFract="0.51102017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12621"
                           xFract="0.35367433"
                           y3="2.9581"
                           yFract="0.33465571"
                           z3="5.47903"
                           zFract="0.6621563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42086"
                           xFract="0.50014065"
                           y3="4.52531"
                           yFract="0.51195729"
                           z3="7.03839"
                           zFract="0.85060938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02959"
                           xFract="0.34274352"
                           y3="5.86924"
                           yFract="0.66399875"
                           z3="8.20764"
                           zFract="0.99191656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.28473"
                           xFract="0.48473999"
                           y3="7.59232"
                           yFract="0.85893421"
                           z3="1.53152"
                           zFract="0.18508853"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99674"
                           xFract="0.33902713"
                           y3="5.88398"
                           yFract="0.66566632"
                           z3="2.95238"
                           zFract="0.35680349"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49508"
                           xFract="0.50853731"
                           y3="7.48438"
                           yFract="0.84672274"
                           z3="4.10037"
                           zFract="0.49554134"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.99532"
                           xFract="0.33886649"
                           y3="6.02818"
                           yFract="0.68197995"
                           z3="5.45184"
                           zFract="0.65887032"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38752"
                           xFract="0.49636883"
                           y3="7.40976"
                           yFract="0.83828083"
                           z3="6.99092"
                           zFract="0.84487249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0103"
                           xFract="0.67995715"
                           y3="8.7383"
                           yFract="0.98858119"
                           z3="0.07878"
                           zFract="0.00952079"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34681"
                           xFract="0.83115917"
                           y3="1.55476"
                           yFract="0.17589308"
                           z3="1.35603"
                           zFract="0.16388007"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90148"
                           xFract="0.66764613"
                           y3="0.11251"
                           yFract="0.01272848"
                           z3="2.85531"
                           zFract="0.34507231"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42745"
                           xFract="0.84028214"
                           y3="1.31478"
                           yFract="0.14874367"
                           z3="4.26804"
                           zFract="0.51580473"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99879"
                           xFract="0.678655"
                           y3="8.51615"
                           yFract="0.96344892"
                           z3="5.5500"
                           zFract="0.67073323"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39169"
                           xFract="0.83623654"
                           y3="1.51187"
                           yFract="0.17104085"
                           z3="6.99539"
                           zFract="0.84541271"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83228"
                           xFract="0.65981739"
                           y3="2.94073"
                           yFract="0.33269061"
                           z3="0.03385"
                           zFract="0.00409087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2217"
                           xFract="0.81700523"
                           y3="4.43184"
                           yFract="0.50138284"
                           z3="1.3607"
                           zFract="0.16444445"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89855"
                           xFract="0.66731465"
                           y3="2.91301"
                           yFract="0.32955459"
                           z3="2.72732"
                           zFract="0.32960435"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35495"
                           xFract="0.83208007"
                           y3="4.13214"
                           yFract="0.46747719"
                           z3="4.27188"
                           zFract="0.5162688"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86103"
                           xFract="0.66306994"
                           y3="2.87282"
                           yFract="0.32500782"
                           z3="5.6414"
                           zFract="0.68177918"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3532"
                           xFract="0.83188209"
                           y3="4.50327"
                           yFract="0.50946386"
                           z3="6.93889"
                           zFract="0.83858452"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81067"
                           xFract="0.65737261"
                           y3="6.05285"
                           yFract="0.68477091"
                           z3="0.03506"
                           zFract="0.0042371"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42336"
                           xFract="0.83981943"
                           y3="7.33584"
                           yFract="0.82991811"
                           z3="1.28366"
                           zFract="0.15513395"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73206"
                           xFract="0.64847931"
                           y3="5.93483"
                           yFract="0.67141908"
                           z3="2.74888"
                           zFract="0.33220994"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33274"
                           xFract="0.82956741"
                           y3="7.19198"
                           yFract="0.81364295"
                           z3="3.86355"
                           zFract="0.46692097"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94722"
                           xFract="0.67282078"
                           y3="5.85014"
                           yFract="0.66183793"
                           z3="5.46669"
                           zFract="0.66066498"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39975"
                           xFract="0.83714838"
                           y3="7.40632"
                           yFract="0.83789166"
                           z3="6.97742"
                           zFract="0.84324098"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.82553"
                           xFract="0.9984497"
                           y3="0.0785"
                           yFract="0.00888086"
                           z3="8.16392"
                           zFract="0.98663287"/>
                     <atom elementType="Cu"
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                           xFract="0.13044344"
                           y3="1.46456"
                           yFract="0.16568857"
                           z3="1.57979"
                           zFract="0.1909221"/>
                     <atom elementType="Cu"
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                           x3="0.00796"
                           xFract="0.00090053"
                           y3="8.81189"
                           yFract="0.99690658"
                           z3="2.80414"
                           zFract="0.33888827"/>
                     <atom elementType="Cu"
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                           x3="1.42887"
                           xFract="0.16165089"
                           y3="1.65607"
                           yFract="0.18735448"
                           z3="4.13853"
                           zFract="0.50015308"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74717"
                           xFract="0.98958467"
                           y3="8.75989"
                           yFract="0.99102371"
                           z3="5.4383"
                           zFract="0.65723397"/>
                     <atom elementType="Cu"
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                           x3="1.48919"
                           xFract="0.16847502"
                           y3="1.39501"
                           yFract="0.15782025"
                           z3="6.79391"
                           zFract="0.82106328"/>
                     <atom elementType="Cu"
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                           x3="0.0643"
                           xFract="0.00727439"
                           y3="2.97688"
                           yFract="0.33678033"
                           z3="8.26919"
                           zFract="0.99935505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38502"
                           xFract="0.15669006"
                           y3="4.33705"
                           yFract="0.49065906"
                           z3="1.3555"
                           zFract="0.16381602"/>
                     <atom elementType="Cu"
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                           x3="0.00608"
                           xFract="0.00068784"
                           y3="3.08517"
                           yFract="0.3490314"
                           z3="2.86255"
                           zFract="0.34594728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65941"
                           xFract="0.18773234"
                           y3="4.38358"
                           yFract="0.49592309"
                           z3="4.24612"
                           zFract="0.51315564"/>
                     <atom elementType="Cu"
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                           x3="8.77624"
                           xFract="0.99287342"
                           y3="2.7463"
                           yFract="0.31069436"
                           z3="5.57658"
                           zFract="0.6739455"/>
                     <atom elementType="Cu"
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                           xFract="0.15493877"
                           y3="4.27473"
                           yFract="0.48360867"
                           z3="6.8156"
                           zFract="0.82368458"/>
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                           xFract="0.01628082"
                           y3="5.86951"
                           yFract="0.6640293"
                           z3="8.15357"
                           zFract="0.98538204"/>
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                           xFract="0.17970223"
                           y3="7.42716"
                           yFract="0.84024933"
                           z3="1.12813"
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                           xFract="0.01525359"
                           y3="6.17149"
                           yFract="0.69819289"
                           z3="2.64456"
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                           yFract="0.84367496"
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                           y3="5.9732"
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                           y3="7.35874"
                           yFract="0.83250884"
                           z3="6.81198"
                           zFract="0.82324709"/>
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                           y3="0.16744"
                           yFract="0.01894282"
                           z3="8.17978"
                           zFract="0.9885496"/>
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                           yFract="0.14481459"
                           z3="1.21724"
                           zFract="0.1471069"/>
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                           x3="2.73745"
                           xFract="0.30969314"
                           y3="0.0215"
                           yFract="0.00243234"
                           z3="2.78747"
                           zFract="0.33687365"/>
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                           xFract="0.5167258"
                           y3="1.44854"
                           yFract="0.1638762"
                           z3="4.14103"
                           zFract="0.50045521"/>
                     <atom elementType="Cu"
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                           x3="2.87833"
                           xFract="0.32563118"
                           y3="0.00139"
                           yFract="0.00015725"
                           z3="5.30399"
                           zFract="0.64100222"/>
                     <atom elementType="Cu"
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                           xFract="0.49955689"
                           y3="1.3671"
                           yFract="0.15466273"
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                           zFract="0.81841056"/>
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                           y3="4.46714"
                           yFract="0.5053764"
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                           zFract="0.18598889"/>
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                           xFract="0.3458275"
                           y3="2.84962"
                           yFract="0.32238316"
                           z3="2.71427"
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                           yFract="0.50093258"
                           z3="4.23257"
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                           y3="2.95724"
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                           z3="5.4812"
                           zFract="0.66241855"/>
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                           xFract="0.50107173"
                           y3="4.52509"
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                           z3="7.03684"
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                     <atom elementType="Cu"
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                           xFract="0.34185091"
                           y3="5.87144"
                           yFract="0.66424764"
                           z3="8.21179"
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                           y3="7.60521"
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;;s7s10;s12;s3;s3s8s14;s3s15;s10s12s16;s13s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;;s20s22s38;s11s39;s34s36;s1s11;s20s26s38;s43;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s46;s11s47;s32s37s44;s37s49;s26s28s32s34s44s50;s5s41s50s51;s28s30s34s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82822"
                           xFract="0.99875402"
                           y3="0.07997"
                           yFract="0.00904716"
                           z3="8.16253"
                           zFract="0.98646488"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14651"
                           xFract="0.12970695"
                           y3="1.47446"
                           yFract="0.16680858"
                           z3="1.57841"
                           zFract="0.19075532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83559"
                           xFract="0.9995878"
                           y3="8.79776"
                           yFract="0.99530802"
                           z3="2.80877"
                           zFract="0.33944781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43174"
                           xFract="0.16197558"
                           y3="1.66518"
                           yFract="0.18838511"
                           z3="4.13997"
                           zFract="0.50032711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74765"
                           xFract="0.98963898"
                           y3="8.74535"
                           yFract="0.98937877"
                           z3="5.44418"
                           zFract="0.65794458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48713"
                           xFract="0.16824196"
                           y3="1.40348"
                           yFract="0.15877847"
                           z3="6.7768"
                           zFract="0.81899549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05796"
                           xFract="0.00655713"
                           y3="2.97068"
                           yFract="0.33607891"
                           z3="8.26831"
                           zFract="0.9992487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39221"
                           xFract="0.15750348"
                           y3="4.34137"
                           yFract="0.49114779"
                           z3="1.35988"
                           zFract="0.16434535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83655"
                           xFract="0.99969641"
                           y3="3.09801"
                           yFract="0.35048401"
                           z3="2.87009"
                           zFract="0.34685851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66247"
                           xFract="0.18807853"
                           y3="4.37881"
                           yFract="0.49538345"
                           z3="4.25243"
                           zFract="0.51391822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77645"
                           xFract="0.99289718"
                           y3="2.74325"
                           yFract="0.31034931"
                           z3="5.58654"
                           zFract="0.67514919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37526"
                           xFract="0.15558589"
                           y3="4.26752"
                           yFract="0.48279299"
                           z3="6.80165"
                           zFract="0.82199868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14902"
                           xFract="0.01685893"
                           y3="5.86847"
                           yFract="0.66391164"
                           z3="8.15071"
                           zFract="0.9850364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59428"
                           xFract="0.18036406"
                           y3="7.42615"
                           yFract="0.84013506"
                           z3="1.11506"
                           zFract="0.13475816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15681"
                           xFract="0.01774023"
                           y3="6.16811"
                           yFract="0.69781051"
                           z3="2.62742"
                           zFract="0.31753115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39355"
                           xFract="0.15765507"
                           y3="7.45589"
                           yFract="0.84349961"
                           z3="4.15565"
                           zFract="0.50222208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00064"
                           xFract="0.0000724"
                           y3="5.9727"
                           yFract="0.67570339"
                           z3="5.4278"
                           zFract="0.65596501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50411"
                           xFract="0.17016294"
                           y3="7.36275"
                           yFract="0.8329625"
                           z3="6.80472"
                           zFract="0.8223697"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75351"
                           xFract="0.31151004"
                           y3="0.17802"
                           yFract="0.02013976"
                           z3="8.17976"
                           zFract="0.98854718"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49747"
                           xFract="0.50880769"
                           y3="1.26642"
                           yFract="0.1432726"
                           z3="1.21207"
                           zFract="0.14648209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.7253"
                           xFract="0.30831859"
                           y3="0.03351"
                           yFract="0.00379105"
                           z3="2.79089"
                           zFract="0.33728697"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57044"
                           xFract="0.51706293"
                           y3="1.44571"
                           yFract="0.16355604"
                           z3="4.14687"
                           zFract="0.50116099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87984"
                           xFract="0.32580201"
                           y3="0.00542"
                           yFract="0.00061318"
                           z3="5.29517"
                           zFract="0.6399363"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41777"
                           xFract="0.49979107"
                           y3="1.34929"
                           yFract="0.15264785"
                           z3="6.76781"
                           zFract="0.81790902"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08126"
                           xFract="0.34858905"
                           y3="2.87342"
                           yFract="0.3250757"
                           z3="0.04681"
                           zFract="0.00565712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21077"
                           xFract="0.47637275"
                           y3="4.47351"
                           yFract="0.50609705"
                           z3="1.54131"
                           zFract="0.18627168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06012"
                           xFract="0.34619744"
                           y3="2.83448"
                           yFract="0.32067034"
                           z3="2.71539"
                           zFract="0.32816258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.56173"
                           xFract="0.51607755"
                           y3="4.42169"
                           yFract="0.50023455"
                           z3="4.23644"
                           zFract="0.51198578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15075"
                           xFract="0.35645059"
                           y3="2.95604"
                           yFract="0.33442266"
                           z3="5.48424"
                           zFract="0.66278595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43857"
                           xFract="0.50214422"
                           y3="4.52404"
                           yFract="0.51181361"
                           z3="7.03372"
                           zFract="0.850045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01181"
                           xFract="0.34073203"
                           y3="5.87402"
                           yFract="0.66453952"
                           z3="8.21705"
                           zFract="0.99305378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.26217"
                           xFract="0.48218774"
                           y3="7.61807"
                           yFract="0.86184735"
                           z3="1.53817"
                           zFract="0.1858922"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98884"
                           xFract="0.33813339"
                           y3="5.9007"
                           yFract="0.66755788"
                           z3="2.97229"
                           zFract="0.35920967"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49144"
                           xFract="0.50812551"
                           y3="7.49717"
                           yFract="0.8481697"
                           z3="4.09825"
                           zFract="0.49528513"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.00715"
                           xFract="0.34020484"
                           y3="6.04527"
                           yFract="0.68391337"
                           z3="5.45172"
                           zFract="0.65885581"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37409"
                           xFract="0.49484947"
                           y3="7.43181"
                           yFract="0.84077539"
                           z3="6.9942"
                           zFract="0.84526889"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01662"
                           xFract="0.68067214"
                           y3="8.73462"
                           yFract="0.98816487"
                           z3="0.08106"
                           zFract="0.00979633"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35676"
                           xFract="0.83228484"
                           y3="1.56395"
                           yFract="0.17693276"
                           z3="1.35918"
                           zFract="0.16426076"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92843"
                           xFract="0.67069503"
                           y3="0.1208"
                           yFract="0.01366634"
                           z3="2.84828"
                           zFract="0.34422271"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40334"
                           xFract="0.83755452"
                           y3="1.3163"
                           yFract="0.14891563"
                           z3="4.26419"
                           zFract="0.51533945"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0166"
                           xFract="0.68066988"
                           y3="8.49195"
                           yFract="0.96071113"
                           z3="5.55162"
                           zFract="0.67092901"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37647"
                           xFract="0.83451467"
                           y3="1.51024"
                           yFract="0.17085644"
                           z3="7.0092"
                           zFract="0.84708168"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81102"
                           xFract="0.65741221"
                           y3="2.94699"
                           yFract="0.33339882"
                           z3="0.03066"
                           zFract="0.00370535"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21684"
                           xFract="0.81645541"
                           y3="4.44914"
                           yFract="0.50334002"
                           z3="1.36015"
                           zFract="0.16437798"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89171"
                           xFract="0.66654083"
                           y3="2.90298"
                           yFract="0.32841988"
                           z3="2.72453"
                           zFract="0.32926717"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34934"
                           xFract="0.8314454"
                           y3="4.11821"
                           yFract="0.46590126"
                           z3="4.28656"
                           zFract="0.51804292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85834"
                           xFract="0.66276561"
                           y3="2.86754"
                           yFract="0.32441048"
                           z3="5.66656"
                           zFract="0.68481984"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35204"
                           xFract="0.83175085"
                           y3="4.50913"
                           yFract="0.51012681"
                           z3="6.94534"
                           zFract="0.83936402"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79498"
                           xFract="0.65559757"
                           y3="6.06916"
                           yFract="0.6866161"
                           z3="0.05523"
                           zFract="0.0066747"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43777"
                           xFract="0.84144966"
                           y3="7.33176"
                           yFract="0.82945654"
                           z3="1.2789"
                           zFract="0.15455869"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71244"
                           xFract="0.64625966"
                           y3="5.92673"
                           yFract="0.67050271"
                           z3="2.73029"
                           zFract="0.32996328"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31533"
                           xFract="0.82759778"
                           y3="7.18859"
                           yFract="0.81325943"
                           z3="3.84824"
                           zFract="0.46507071"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96037"
                           xFract="0.67430847"
                           y3="5.85915"
                           yFract="0.66285725"
                           z3="5.46968"
                           zFract="0.66102633"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42138"
                           xFract="0.83959542"
                           y3="7.38397"
                           yFract="0.83536316"
                           z3="6.98675"
                           zFract="0.84436854"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;;;;s7s10;s12;;s8s14;s15;s10s12s16;s13s16s17;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s18s30;;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s9s11s39;s34s36;s1s11;s20s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s46;s11s46s47;s32s37s44;s3s37s49;s26s28s32s34s44s49s50;s3s5s41s50s51;s28s30s34s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83172"
                           xFract="0.99914998"
                           y3="0.08113"
                           yFract="0.0091784"
                           z3="8.16187"
                           zFract="0.98638512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14132"
                           xFract="0.12911979"
                           y3="1.48594"
                           yFract="0.16810734"
                           z3="1.57545"
                           zFract="0.1903976"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82226"
                           xFract="0.99807975"
                           y3="8.78203"
                           yFract="0.99352845"
                           z3="2.8135"
                           zFract="0.34001945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43517"
                           xFract="0.16236363"
                           y3="1.67422"
                           yFract="0.18940783"
                           z3="4.14161"
                           zFract="0.50052531"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74855"
                           xFract="0.9897408"
                           y3="8.72956"
                           yFract="0.98759242"
                           z3="5.4515"
                           zFract="0.65882923"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48475"
                           xFract="0.16797271"
                           y3="1.41388"
                           yFract="0.15995505"
                           z3="6.75776"
                           zFract="0.81669445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05026"
                           xFract="0.00568601"
                           y3="2.96364"
                           yFract="0.33528247"
                           z3="8.2673"
                           zFract="0.99912664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40142"
                           xFract="0.15854542"
                           y3="4.34676"
                           yFract="0.49175757"
                           z3="1.36506"
                           zFract="0.16497137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82653"
                           xFract="0.99856283"
                           y3="3.11175"
                           yFract="0.35203844"
                           z3="2.87772"
                           zFract="0.34778062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66458"
                           xFract="0.18831723"
                           y3="4.37348"
                           yFract="0.49478046"
                           z3="4.25883"
                           zFract="0.51469168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77672"
                           xFract="0.99292772"
                           y3="2.74142"
                           yFract="0.31014228"
                           z3="5.59743"
                           zFract="0.67646528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38283"
                           xFract="0.1564423"
                           y3="4.26039"
                           yFract="0.48198636"
                           z3="6.78634"
                           zFract="0.82014842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15405"
                           xFract="0.01742798"
                           y3="5.86717"
                           yFract="0.66376457"
                           z3="8.14834"
                           zFract="0.98474998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60007"
                           xFract="0.18101909"
                           y3="7.42469"
                           yFract="0.83996989"
                           z3="1.1022"
                           zFract="0.13320399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18107"
                           xFract="0.02048481"
                           y3="6.1620"
                           yFract="0.69711927"
                           z3="2.60864"
                           zFract="0.31526154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39193"
                           xFract="0.1574718"
                           y3="7.45311"
                           yFract="0.8431851"
                           z3="4.15752"
                           zFract="0.50244807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83487"
                           xFract="0.99950635"
                           y3="5.97125"
                           yFract="0.67553934"
                           z3="5.42098"
                           zFract="0.6551408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50732"
                           xFract="0.1705261"
                           y3="7.36754"
                           yFract="0.8335044"
                           z3="6.7970"
                           zFract="0.82143671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75254"
                           xFract="0.3114003"
                           y3="0.18916"
                           yFract="0.02140005"
                           z3="8.18047"
                           zFract="0.98863298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49851"
                           xFract="0.50892535"
                           y3="1.25248"
                           yFract="0.14169554"
                           z3="1.2076"
                           zFract="0.14594188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.71273"
                           xFract="0.30689652"
                           y3="0.04744"
                           yFract="0.00536698"
                           z3="2.79444"
                           zFract="0.33771599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57283"
                           xFract="0.51733332"
                           y3="1.44247"
                           yFract="0.16318949"
                           z3="4.15369"
                           zFract="0.50198521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88212"
                           xFract="0.32605995"
                           y3="0.01023"
                           yFract="0.00115734"
                           z3="5.28688"
                           zFract="0.63893443"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4203"
                           xFract="0.5000773"
                           y3="1.3292"
                           yFract="0.15037503"
                           z3="6.76415"
                           zFract="0.8174667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08045"
                           xFract="0.34849741"
                           y3="2.86315"
                           yFract="0.32391383"
                           z3="0.0472"
                           zFract="0.00570425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21122"
                           xFract="0.47642366"
                           y3="4.48028"
                           yFract="0.50686295"
                           z3="1.5426"
                           zFract="0.18642758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06322"
                           xFract="0.34654815"
                           y3="2.81769"
                           yFract="0.31877085"
                           z3="2.71691"
                           zFract="0.32834627"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.56848"
                           xFract="0.51684119"
                           y3="4.41455"
                           yFract="0.49942679"
                           z3="4.24003"
                           zFract="0.51241964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1637"
                           xFract="0.35791565"
                           y3="2.95446"
                           yFract="0.33424391"
                           z3="5.48821"
                           zFract="0.66326573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44926"
                           xFract="0.5033536"
                           y3="4.52226"
                           yFract="0.51161223"
                           z3="7.02901"
                           zFract="0.84947578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99991"
                           xFract="0.33938576"
                           y3="5.87689"
                           yFract="0.66486421"
                           z3="8.22334"
                           zFract="0.99381394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24995"
                           xFract="0.48080526"
                           y3="7.63086"
                           yFract="0.86329431"
                           z3="1.54025"
                           zFract="0.18614358"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98332"
                           xFract="0.3375089"
                           y3="5.91125"
                           yFract="0.66875143"
                           z3="2.98193"
                           zFract="0.36037469"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4884"
                           xFract="0.50778159"
                           y3="7.50369"
                           yFract="0.84890732"
                           z3="4.09706"
                           zFract="0.49514131"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.01412"
                           xFract="0.34099337"
                           y3="6.05386"
                           yFract="0.68488518"
                           z3="5.45268"
                           zFract="0.65897183"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36593"
                           xFract="0.49392631"
                           y3="7.44509"
                           yFract="0.84227778"
                           z3="6.99509"
                           zFract="0.84537645"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01927"
                           xFract="0.68097194"
                           y3="8.73341"
                           yFract="0.98802798"
                           z3="0.08122"
                           zFract="0.00981567"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36323"
                           xFract="0.8330168"
                           y3="1.56864"
                           yFract="0.17746335"
                           z3="1.36137"
                           zFract="0.16452542"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94495"
                           xFract="0.67256397"
                           y3="0.12412"
                           yFract="0.01404194"
                           z3="2.84206"
                           zFract="0.34347101"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38805"
                           xFract="0.83582474"
                           y3="1.31958"
                           yFract="0.1492867"
                           z3="4.26072"
                           zFract="0.51492009"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0265"
                           xFract="0.68178989"
                           y3="8.4813"
                           yFract="0.95950627"
                           z3="5.55226"
                           zFract="0.67100636"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36636"
                           xFract="0.8333709"
                           y3="1.50845"
                           yFract="0.17065394"
                           z3="7.01638"
                           zFract="0.84794941"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79861"
                           xFract="0.65600824"
                           y3="2.95088"
                           yFract="0.3338389"
                           z3="0.02855"
                           zFract="0.00345035"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21572"
                           xFract="0.8163287"
                           y3="4.45971"
                           yFract="0.50453583"
                           z3="1.35997"
                           zFract="0.16435623"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88727"
                           xFract="0.66603852"
                           y3="2.89733"
                           yFract="0.32778068"
                           z3="2.72298"
                           zFract="0.32907985"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3453"
                           xFract="0.83098834"
                           y3="4.11365"
                           yFract="0.46538538"
                           z3="4.29441"
                           zFract="0.51899162"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85712"
                           xFract="0.66262759"
                           y3="2.86534"
                           yFract="0.32416159"
                           z3="5.68067"
                           zFract="0.68652507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35138"
                           xFract="0.83167619"
                           y3="4.51169"
                           yFract="0.51041643"
                           z3="6.94895"
                           zFract="0.8398003"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78601"
                           xFract="0.65458278"
                           y3="6.07729"
                           yFract="0.68753586"
                           z3="0.06735"
                           zFract="0.00813944"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44616"
                           xFract="0.84239883"
                           y3="7.32938"
                           yFract="0.82918728"
                           z3="1.27731"
                           zFract="0.15436653"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70218"
                           xFract="0.64509892"
                           y3="5.92148"
                           yFract="0.66990877"
                           z3="2.71882"
                           zFract="0.3285771"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30545"
                           xFract="0.82648003"
                           y3="7.1879"
                           yFract="0.81318137"
                           z3="3.84191"
                           zFract="0.46430571"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96777"
                           xFract="0.67514564"
                           y3="5.86551"
                           yFract="0.66357677"
                           z3="5.47222"
                           zFract="0.6613333"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43442"
                           xFract="0.84107067"
                           y3="7.36907"
                           yFract="0.83367749"
                           z3="6.99175"
                           zFract="0.8449728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;;;;s7s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s18s30;;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s9s11s39;s34s36;s1s11;s20s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s30s40s42s46;s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49s50;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83614"
                           xFract="0.99965003"
                           y3="0.08202"
                           yFract="0.00927909"
                           z3="8.16196"
                           zFract="0.986396"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1374"
                           xFract="0.12867632"
                           y3="1.49904"
                           yFract="0.16958937"
                           z3="1.57101"
                           zFract="0.18986101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80724"
                           xFract="0.99638051"
                           y3="8.76484"
                           yFract="0.99158372"
                           z3="2.81823"
                           zFract="0.34059108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43906"
                           xFract="0.16280371"
                           y3="1.6832"
                           yFract="0.19042375"
                           z3="4.14345"
                           zFract="0.50074768"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7497"
                           xFract="0.9898709"
                           y3="8.71266"
                           yFract="0.98568049"
                           z3="5.46022"
                           zFract="0.65988306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48216"
                           xFract="0.1676797"
                           y3="1.42619"
                           yFract="0.1613477"
                           z3="6.7368"
                           zFract="0.81416137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04121"
                           xFract="0.00466217"
                           y3="2.9559"
                           yFract="0.33440682"
                           z3="8.26614"
                           zFract="0.99898645"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41277"
                           xFract="0.15982947"
                           y3="4.35314"
                           yFract="0.49247935"
                           z3="1.37102"
                           zFract="0.16569165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81525"
                           xFract="0.9972867"
                           y3="3.12639"
                           yFract="0.3536947"
                           z3="2.88536"
                           zFract="0.34870393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66573"
                           xFract="0.18844734"
                           y3="4.36758"
                           yFract="0.49411298"
                           z3="4.26531"
                           zFract="0.5154748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77686"
                           xFract="0.99294356"
                           y3="2.74088"
                           yFract="0.31008119"
                           z3="5.60918"
                           zFract="0.6778853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39237"
                           xFract="0.15752158"
                           y3="4.25337"
                           yFract="0.48119218"
                           z3="6.76971"
                           zFract="0.81813864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15911"
                           xFract="0.01800043"
                           y3="5.86548"
                           yFract="0.66357337"
                           z3="8.14645"
                           zFract="0.98452157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60577"
                           xFract="0.18166394"
                           y3="7.42287"
                           yFract="0.83976399"
                           z3="1.08959"
                           zFract="0.13168004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20764"
                           xFract="0.02349072"
                           y3="6.15306"
                           yFract="0.69610787"
                           z3="2.58828"
                           zFract="0.31280097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39083"
                           xFract="0.15734735"
                           y3="7.44899"
                           yFract="0.842719"
                           z3="4.15955"
                           zFract="0.50269341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82899"
                           xFract="0.99884113"
                           y3="5.96874"
                           yFract="0.67525538"
                           z3="5.41371"
                           zFract="0.6542622"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51087"
                           xFract="0.17092772"
                           y3="7.37317"
                           yFract="0.83414133"
                           z3="6.78881"
                           zFract="0.82044693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75256"
                           xFract="0.31140257"
                           y3="0.20097"
                           yFract="0.02273613"
                           z3="8.18189"
                           zFract="0.98880459"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49909"
                           xFract="0.50899097"
                           y3="1.23832"
                           yFract="0.1400936"
                           z3="1.20391"
                           zFract="0.14549594"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.69969"
                           xFract="0.30542128"
                           y3="0.0634"
                           yFract="0.00717257"
                           z3="2.79806"
                           zFract="0.33815348"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57471"
                           xFract="0.51754601"
                           y3="1.43869"
                           yFract="0.16276185"
                           z3="4.16149"
                           zFract="0.50292786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88515"
                           xFract="0.32640274"
                           y3="0.01588"
                           yFract="0.00179654"
                           z3="5.27918"
                           zFract="0.63800386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42336"
                           xFract="0.50042348"
                           y3="1.30668"
                           yFract="0.1478273"
                           z3="6.76102"
                           zFract="0.81708843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07862"
                           xFract="0.34829038"
                           y3="2.85197"
                           yFract="0.32264902"
                           z3="0.04722"
                           zFract="0.00570667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21278"
                           xFract="0.47660015"
                           y3="4.48735"
                           yFract="0.5076628"
                           z3="1.54278"
                           zFract="0.18644934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06622"
                           xFract="0.34688754"
                           y3="2.79921"
                           yFract="0.31668017"
                           z3="2.71875"
                           zFract="0.32856864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57523"
                           xFract="0.51760484"
                           y3="4.40645"
                           yFract="0.49851042"
                           z3="4.24329"
                           zFract="0.51281362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17715"
                           xFract="0.35943727"
                           y3="2.95243"
                           yFract="0.33401426"
                           z3="5.49322"
                           zFract="0.66387121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46111"
                           xFract="0.50469421"
                           y3="4.51988"
                           yFract="0.51134298"
                           z3="7.02269"
                           zFract="0.84871199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98607"
                           xFract="0.33782002"
                           y3="5.8799"
                           yFract="0.66520474"
                           z3="8.23056"
                           zFract="0.9946865"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23703"
                           xFract="0.4793436"
                           y3="7.64355"
                           yFract="0.86472996"
                           z3="1.54146"
                           zFract="0.18628981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97671"
                           xFract="0.3367611"
                           y3="5.92329"
                           yFract="0.67011353"
                           z3="2.99129"
                           zFract="0.36150587"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48462"
                           xFract="0.50735395"
                           y3="7.51036"
                           yFract="0.84966191"
                           z3="4.09566"
                           zFract="0.49497212"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02191"
                           xFract="0.34187467"
                           y3="6.06239"
                           yFract="0.68585019"
                           z3="5.45441"
                           zFract="0.65918091"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35669"
                           xFract="0.49288097"
                           y3="7.45999"
                           yFract="0.84396345"
                           z3="6.99551"
                           zFract="0.84542721"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02168"
                           xFract="0.68124459"
                           y3="8.73252"
                           yFract="0.98792729"
                           z3="0.08064"
                           zFract="0.00974557"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37076"
                           xFract="0.83386868"
                           y3="1.57343"
                           yFract="0.17800525"
                           z3="1.3640"
                           zFract="0.16484327"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96351"
                           xFract="0.6746637"
                           y3="0.12679"
                           yFract="0.014344"
                           z3="2.83384"
                           zFract="0.3424776"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37072"
                           xFract="0.83386416"
                           y3="1.32468"
                           yFract="0.14986367"
                           z3="4.25643"
                           zFract="0.51440163"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03718"
                           xFract="0.68299814"
                           y3="8.47165"
                           yFract="0.95841455"
                           z3="5.55285"
                           zFract="0.67107766"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35445"
                           xFract="0.8320235"
                           y3="1.50592"
                           yFract="0.17036771"
                           z3="7.02373"
                           zFract="0.84883768"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78495"
                           xFract="0.65446286"
                           y3="2.95527"
                           yFract="0.33433555"
                           z3="0.02621"
                           zFract="0.00316755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21554"
                           xFract="0.81630834"
                           y3="4.47159"
                           yFract="0.50587984"
                           z3="1.35983"
                           zFract="0.16433931"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88208"
                           xFract="0.66545137"
                           y3="2.89128"
                           yFract="0.32709624"
                           z3="2.72127"
                           zFract="0.32887319"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3402"
                           xFract="0.83041137"
                           y3="4.11086"
                           yFract="0.46506974"
                           z3="4.30274"
                           zFract="0.51999832"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85598"
                           xFract="0.66249862"
                           y3="2.86345"
                           yFract="0.32394777"
                           z3="5.69588"
                           zFract="0.68836324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35063"
                           xFract="0.83159134"
                           y3="4.51401"
                           yFract="0.5106789"
                           z3="6.95289"
                           zFract="0.84027646"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7761"
                           xFract="0.65346164"
                           y3="6.08546"
                           yFract="0.68846015"
                           z3="0.08089"
                           zFract="0.00977579"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45542"
                           xFract="0.84344644"
                           y3="7.3267"
                           yFract="0.82888409"
                           z3="1.2763"
                           zFract="0.15424447"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69159"
                           xFract="0.64390085"
                           y3="5.91551"
                           yFract="0.66923337"
                           z3="2.70589"
                           zFract="0.32701448"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29491"
                           xFract="0.82528762"
                           y3="7.18764"
                           yFract="0.81315195"
                           z3="3.83636"
                           zFract="0.46363498"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97571"
                           xFract="0.67604391"
                           y3="5.87321"
                           yFract="0.66444788"
                           z3="5.47549"
                           zFract="0.66172848"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44896"
                           xFract="0.8427156"
                           y3="7.35148"
                           yFract="0.8316875"
                           z3="6.99706"
                           zFract="0.84561453"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;;;;s7s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s9s11s39;s34s36;s1s11;s20s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49s50;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0023"
                           xFract="0.0002602"
                           y3="0.08267"
                           yFract="0.00935262"
                           z3="8.1628"
                           zFract="0.98649751"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13471"
                           xFract="0.12837199"
                           y3="1.51372"
                           yFract="0.17125014"
                           z3="1.56518"
                           zFract="0.18915644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79062"
                           xFract="0.99450026"
                           y3="8.74637"
                           yFract="0.98949417"
                           z3="2.82286"
                           zFract="0.34115063"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44328"
                           xFract="0.16328113"
                           y3="1.69217"
                           yFract="0.19143854"
                           z3="4.14552"
                           zFract="0.50099784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75092"
                           xFract="0.99000892"
                           y3="8.69482"
                           yFract="0.98366221"
                           z3="5.47028"
                           zFract="0.66109884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47949"
                           xFract="0.16737764"
                           y3="1.44032"
                           yFract="0.16294626"
                           z3="6.71399"
                           zFract="0.81140472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03086"
                           xFract="0.00349125"
                           y3="2.94762"
                           yFract="0.33347009"
                           z3="8.26478"
                           zFract="0.99882209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42638"
                           xFract="0.1613692"
                           y3="4.36036"
                           yFract="0.49329617"
                           z3="1.37774"
                           zFract="0.16650378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80276"
                           xFract="0.99587368"
                           y3="3.14192"
                           yFract="0.35545163"
                           z3="2.89292"
                           zFract="0.34961758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66595"
                           xFract="0.18847222"
                           y3="4.36107"
                           yFract="0.49337649"
                           z3="4.27181"
                           zFract="0.51626035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7766"
                           xFract="0.99291415"
                           y3="2.74173"
                           yFract="0.31017735"
                           z3="5.6217"
                           zFract="0.67939838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40397"
                           xFract="0.15883391"
                           y3="4.2465"
                           yFract="0.48041496"
                           z3="6.75185"
                           zFract="0.81598021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16433"
                           xFract="0.01859098"
                           y3="5.86328"
                           yFract="0.66332448"
                           z3="8.14506"
                           zFract="0.98435358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61136"
                           xFract="0.18229635"
                           y3="7.42082"
                           yFract="0.83953207"
                           z3="1.07734"
                           zFract="0.13019959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23646"
                           xFract="0.02675119"
                           y3="6.14123"
                           yFract="0.69476952"
                           z3="2.56639"
                           zFract="0.3101555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3903"
                           xFract="0.15728739"
                           y3="7.44349"
                           yFract="0.84209677"
                           z3="4.16173"
                           zFract="0.50295687"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82219"
                           xFract="0.99807183"
                           y3="5.96506"
                           yFract="0.67483906"
                           z3="5.40597"
                           zFract="0.6533268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51477"
                           xFract="0.17136893"
                           y3="7.37965"
                           yFract="0.83487443"
                           z3="6.78017"
                           zFract="0.81940276"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75344"
                           xFract="0.31150212"
                           y3="0.21356"
                           yFract="0.02416047"
                           z3="8.18396"
                           zFract="0.98905476"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49921"
                           xFract="0.50900454"
                           y3="1.22409"
                           yFract="0.13848373"
                           z3="1.20111"
                           zFract="0.14515755"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.68614"
                           xFract="0.30388834"
                           y3="0.08145"
                           yFract="0.0092146"
                           z3="2.80169"
                           zFract="0.33859218"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57617"
                           xFract="0.51771118"
                           y3="1.43429"
                           yFract="0.16226407"
                           z3="4.17026"
                           zFract="0.50398774"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88888"
                           xFract="0.32682472"
                           y3="0.0224"
                           yFract="0.00253416"
                           z3="5.27215"
                           zFract="0.63715427"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42705"
                           xFract="0.50084094"
                           y3="1.28162"
                           yFract="0.14499221"
                           z3="6.75846"
                           zFract="0.81677905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07572"
                           xFract="0.3479623"
                           y3="2.83989"
                           yFract="0.32128238"
                           z3="0.04684"
                           zFract="0.00566075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21531"
                           xFract="0.47688637"
                           y3="4.4946"
                           yFract="0.508483"
                           z3="1.54178"
                           zFract="0.18632848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06924"
                           xFract="0.3472292"
                           y3="2.77908"
                           yFract="0.31440283"
                           z3="2.72084"
                           zFract="0.32882123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58199"
                           xFract="0.51836961"
                           y3="4.39743"
                           yFract="0.49748997"
                           z3="4.24619"
                           zFract="0.5131641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19111"
                           xFract="0.3610166"
                           y3="2.94991"
                           yFract="0.33372916"
                           z3="5.49935"
                           zFract="0.66461203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47401"
                           xFract="0.50615362"
                           y3="4.51705"
                           yFract="0.51102282"
                           z3="7.01479"
                           zFract="0.84775725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9704"
                           xFract="0.33604724"
                           y3="5.8829"
                           yFract="0.66554413"
                           z3="8.23857"
                           zFract="0.99565453"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22337"
                           xFract="0.47779822"
                           y3="7.65608"
                           yFract="0.8661475"
                           z3="1.5418"
                           zFract="0.1863309"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96899"
                           xFract="0.33588772"
                           y3="5.93681"
                           yFract="0.67164308"
                           z3="3.00029"
                           zFract="0.36259355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48017"
                           xFract="0.50685051"
                           y3="7.51722"
                           yFract="0.85043799"
                           z3="4.09398"
                           zFract="0.49476909"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03058"
                           xFract="0.34285552"
                           y3="6.07078"
                           yFract="0.68679937"
                           z3="5.45696"
                           zFract="0.65948908"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34631"
                           xFract="0.49170666"
                           y3="7.47653"
                           yFract="0.84583465"
                           z3="6.9955"
                           zFract="0.845426"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02396"
                           xFract="0.68150253"
                           y3="8.73185"
                           yFract="0.98785149"
                           z3="0.07925"
                           zFract="0.00957759"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37936"
                           xFract="0.83484162"
                           y3="1.57833"
                           yFract="0.1785596"
                           z3="1.36706"
                           zFract="0.16521308"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98404"
                           xFract="0.6769863"
                           y3="0.1287"
                           yFract="0.01456009"
                           z3="2.82342"
                           zFract="0.34121831"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35148"
                           xFract="0.8316875"
                           y3="1.3317"
                           yFract="0.15065786"
                           z3="4.25149"
                           zFract="0.51380462"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04873"
                           xFract="0.68430481"
                           y3="8.46306"
                           yFract="0.95744275"
                           z3="5.55345"
                           zFract="0.67115017"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34066"
                           xFract="0.83046341"
                           y3="1.50253"
                           yFract="0.1699842"
                           z3="7.03125"
                           zFract="0.84974649"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77003"
                           xFract="0.65277493"
                           y3="2.96014"
                           yFract="0.3348865"
                           z3="0.02375"
                           zFract="0.00287025"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21635"
                           xFract="0.81639997"
                           y3="4.48482"
                           yFract="0.50737657"
                           z3="1.35972"
                           zFract="0.16432602"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87611"
                           xFract="0.66477597"
                           y3="2.88483"
                           yFract="0.32636653"
                           z3="2.71933"
                           zFract="0.32863874"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33388"
                           xFract="0.82969638"
                           y3="4.10997"
                           yFract="0.46496905"
                           z3="4.31165"
                           zFract="0.52107512"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85492"
                           xFract="0.6623787"
                           y3="2.86189"
                           yFract="0.32377129"
                           z3="5.71222"
                           zFract="0.69033798"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34978"
                           xFract="0.83149517"
                           y3="4.51608"
                           yFract="0.51091308"
                           z3="6.9572"
                           zFract="0.84079734"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.76514"
                           xFract="0.65222171"
                           y3="6.09372"
                           yFract="0.68939462"
                           z3="0.09587"
                           zFract="0.01158616"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46559"
                           xFract="0.84459699"
                           y3="7.32367"
                           yFract="0.8285413"
                           z3="1.27587"
                           zFract="0.15419251"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68067"
                           xFract="0.64266545"
                           y3="5.90894"
                           yFract="0.66849009"
                           z3="2.69154"
                           zFract="0.32528024"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28378"
                           xFract="0.82402846"
                           y3="7.18759"
                           yFract="0.8131463"
                           z3="3.83154"
                           zFract="0.46305247"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98414"
                           xFract="0.67699762"
                           y3="5.8823"
                           yFract="0.66547625"
                           z3="5.47951"
                           zFract="0.66221431"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46496"
                           xFract="0.84452572"
                           y3="7.33107"
                           yFract="0.82937847"
                           z3="7.00273"
                           zFract="0.84629977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;s6;;;s4;;s7s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s9s11s39;s34s36;s11;s20s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49s50;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00875"
                           xFract="0.0009899"
                           y3="0.08314"
                           yFract="0.00940579"
                           z3="8.16437"
                           zFract="0.98668725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13321"
                           xFract="0.12820229"
                           y3="1.52996"
                           yFract="0.17308741"
                           z3="1.55809"
                           zFract="0.18829959"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77256"
                           xFract="0.99245709"
                           y3="8.72685"
                           yFract="0.98728583"
                           z3="2.82729"
                           zFract="0.34168601"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44766"
                           xFract="0.16377664"
                           y3="1.70113"
                           yFract="0.19245221"
                           z3="4.14783"
                           zFract="0.50127701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75202"
                           xFract="0.99013336"
                           y3="8.67625"
                           yFract="0.98156135"
                           z3="5.48157"
                           zFract="0.66246327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47692"
                           xFract="0.16708689"
                           y3="1.45613"
                           yFract="0.16473487"
                           z3="6.68952"
                           zFract="0.80844745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0193"
                           xFract="0.00218345"
                           y3="2.93902"
                           yFract="0.33249716"
                           z3="8.26316"
                           zFract="0.9986263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44235"
                           xFract="0.16317591"
                           y3="4.36822"
                           yFract="0.49418538"
                           z3="1.38518"
                           zFract="0.16740293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78915"
                           xFract="0.99433395"
                           y3="3.1583"
                           yFract="0.35730474"
                           z3="2.90025"
                           zFract="0.35050343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66527"
                           xFract="0.18839529"
                           y3="4.35397"
                           yFract="0.49257325"
                           z3="4.27826"
                           zFract="0.51703985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77562"
                           xFract="0.99280328"
                           y3="2.74405"
                           yFract="0.31043981"
                           z3="5.63483"
                           zFract="0.68098518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41771"
                           xFract="0.16038834"
                           y3="4.23985"
                           yFract="0.47966263"
                           z3="6.73294"
                           zFract="0.81369488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16982"
                           xFract="0.01921207"
                           y3="5.8604"
                           yFract="0.66299866"
                           z3="8.14417"
                           zFract="0.98424603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61677"
                           xFract="0.18290839"
                           y3="7.41874"
                           yFract="0.83929676"
                           z3="1.06559"
                           zFract="0.12877957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26741"
                           xFract="0.03025262"
                           y3="6.12651"
                           yFract="0.69310422"
                           z3="2.54315"
                           zFract="0.30734689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39038"
                           xFract="0.15729644"
                           y3="7.43656"
                           yFract="0.84131277"
                           z3="4.16406"
                           zFract="0.50323845"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81446"
                           xFract="0.99719732"
                           y3="5.96012"
                           yFract="0.67428018"
                           z3="5.39773"
                           zFract="0.65233097"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51907"
                           xFract="0.1718554"
                           y3="7.38699"
                           yFract="0.83570482"
                           z3="6.77116"
                           zFract="0.81831388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75498"
                           xFract="0.31167635"
                           y3="0.22701"
                           yFract="0.02568209"
                           z3="8.18662"
                           zFract="0.98937623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49887"
                           xFract="0.50896608"
                           y3="1.20998"
                           yFract="0.13688743"
                           z3="1.19932"
                           zFract="0.14494122"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.67206"
                           xFract="0.30229544"
                           y3="0.10159"
                           yFract="0.01149308"
                           z3="2.80526"
                           zFract="0.33902362"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57735"
                           xFract="0.51784468"
                           y3="1.42915"
                           yFract="0.16168257"
                           z3="4.17994"
                           zFract="0.5051576"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89324"
                           xFract="0.32731797"
                           y3="0.02978"
                           yFract="0.00336907"
                           z3="5.26587"
                           zFract="0.63639531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43148"
                           xFract="0.50134211"
                           y3="1.25399"
                           yFract="0.14186637"
                           z3="6.75652"
                           zFract="0.81654459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07173"
                           xFract="0.3475109"
                           y3="2.82694"
                           yFract="0.31981732"
                           z3="0.04602"
                           zFract="0.00556165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21864"
                           xFract="0.4772631"
                           y3="4.50185"
                           yFract="0.50930321"
                           z3="1.53953"
                           zFract="0.18605656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07237"
                           xFract="0.34758331"
                           y3="2.75737"
                           yFract="0.31194673"
                           z3="2.72309"
                           zFract="0.32909314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58876"
                           xFract="0.51913551"
                           y3="4.38757"
                           yFract="0.49637449"
                           z3="4.24868"
                           zFract="0.51346502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20558"
                           xFract="0.36265362"
                           y3="2.94686"
                           yFract="0.33338411"
                           z3="5.50668"
                           zFract="0.66549788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48782"
                           xFract="0.50771597"
                           y3="4.51398"
                           yFract="0.5106755"
                           z3="7.00533"
                           zFract="0.84661398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95308"
                           xFract="0.33408779"
                           y3="5.88569"
                           yFract="0.66585977"
                           z3="8.24715"
                           zFract="0.99669145"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20896"
                           xFract="0.47616798"
                           y3="7.66833"
                           yFract="0.86753337"
                           z3="1.54126"
                           zFract="0.18626564"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96018"
                           xFract="0.33489103"
                           y3="5.95173"
                           yFract="0.67333101"
                           z3="3.00882"
                           zFract="0.36362442"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47517"
                           xFract="0.50628485"
                           y3="7.52432"
                           yFract="0.85124123"
                           z3="4.09191"
                           zFract="0.49451892"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04018"
                           xFract="0.34394159"
                           y3="6.07889"
                           yFract="0.68771687"
                           z3="5.46038"
                           zFract="0.6599024"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33476"
                           xFract="0.49039999"
                           y3="7.4947"
                           yFract="0.84789026"
                           z3="6.99509"
                           zFract="0.84537645"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0262"
                           xFract="0.68175595"
                           y3="8.73129"
                           yFract="0.98778814"
                           z3="0.0770"
                           zFract="0.00930567"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38904"
                           xFract="0.83593674"
                           y3="1.58334"
                           yFract="0.17912639"
                           z3="1.37057"
                           zFract="0.16563727"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00639"
                           xFract="0.6795148"
                           y3="0.12976"
                           yFract="0.01468001"
                           z3="2.81066"
                           zFract="0.33967623"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33056"
                           xFract="0.82932078"
                           y3="1.34074"
                           yFract="0.15168057"
                           z3="4.24611"
                           zFract="0.51315443"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.06119"
                           xFract="0.68571443"
                           y3="8.45556"
                           yFract="0.95659426"
                           z3="5.55414"
                           zFract="0.67123356"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32499"
                           xFract="0.82869063"
                           y3="1.49821"
                           yFract="0.16949547"
                           z3="7.03889"
                           zFract="0.85066981"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75388"
                           xFract="0.65094785"
                           y3="2.96545"
                           yFract="0.33548723"
                           z3="0.02131"
                           zFract="0.00257537"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21818"
                           xFract="0.81660701"
                           y3="4.49936"
                           yFract="0.50902151"
                           z3="1.35961"
                           zFract="0.16431272"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86934"
                           xFract="0.66401006"
                           y3="2.87804"
                           yFract="0.32559837"
                           z3="2.7171"
                           zFract="0.32836924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32614"
                           xFract="0.82882073"
                           y3="4.11112"
                           yFract="0.46509915"
                           z3="4.32123"
                           zFract="0.52223289"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85394"
                           xFract="0.66226783"
                           y3="2.86065"
                           yFract="0.323631"
                           z3="5.72969"
                           zFract="0.69244928"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34878"
                           xFract="0.83138204"
                           y3="4.51791"
                           yFract="0.51112011"
                           z3="6.96194"
                           zFract="0.84137018"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75304"
                           xFract="0.65085281"
                           y3="6.1021"
                           yFract="0.69034266"
                           z3="0.11223"
                           zFract="0.01356331"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47668"
                           xFract="0.84585162"
                           y3="7.32023"
                           yFract="0.82815212"
                           z3="1.27605"
                           zFract="0.15421426"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66946"
                           xFract="0.64139724"
                           y3="5.9019"
                           yFract="0.66769364"
                           z3="2.6759"
                           zFract="0.3233901"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27216"
                           xFract="0.82271387"
                           y3="7.1875"
                           yFract="0.81313612"
                           z3="3.82737"
                           zFract="0.46254851"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99299"
                           xFract="0.67799883"
                           y3="5.89281"
                           yFract="0.66666527"
                           z3="5.48428"
                           zFract="0.66279078"/>
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                           id="a54"
                           x3="7.48232"
                           xFract="0.84648969"
                           y3="7.30782"
                           yFract="0.82674816"
                           z3="7.00882"
                           zFract="0.84703576"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;s6;;;s4;;s7s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s11s39;s34s36;s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01626"
                           xFract="0.00183953"
                           y3="0.08349"
                           yFract="0.00944539"
                           z3="8.16664"
                           zFract="0.98696159"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13289"
                           xFract="0.12816609"
                           y3="1.54765"
                           yFract="0.17508871"
                           z3="1.5499"
                           zFract="0.18730981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75328"
                           xFract="0.99027591"
                           y3="8.70661"
                           yFract="0.98499604"
                           z3="2.8314"
                           zFract="0.34218271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45197"
                           xFract="0.16426424"
                           y3="1.7101"
                           yFract="0.193467"
                           z3="4.15038"
                           zFract="0.50158519"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7528"
                           xFract="0.99022161"
                           y3="8.65725"
                           yFract="0.97941185"
                           z3="5.49392"
                           zFract="0.6639558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47468"
                           xFract="0.16683347"
                           y3="1.47338"
                           yFract="0.1666864"
                           z3="6.66368"
                           zFract="0.80532461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00666"
                           xFract="0.00075346"
                           y3="2.93035"
                           yFract="0.3315163"
                           z3="8.26122"
                           zFract="0.99839185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46074"
                           xFract="0.16525641"
                           y3="4.37644"
                           yFract="0.49511533"
                           z3="1.39324"
                           zFract="0.168377"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77456"
                           xFract="0.99268336"
                           y3="3.17543"
                           yFract="0.35924269"
                           z3="2.90722"
                           zFract="0.35134578"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66372"
                           xFract="0.18821994"
                           y3="4.34631"
                           yFract="0.49170666"
                           z3="4.28453"
                           zFract="0.51779759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77358"
                           xFract="0.99257249"
                           y3="2.74796"
                           yFract="0.31088216"
                           z3="5.64835"
                           zFract="0.68261911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43359"
                           xFract="0.16218488"
                           y3="4.2335"
                           yFract="0.47894424"
                           z3="6.71323"
                           zFract="0.81131287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17572"
                           xFract="0.01987955"
                           y3="5.85668"
                           yFract="0.66257781"
                           z3="8.14379"
                           zFract="0.9842001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62193"
                           xFract="0.18349215"
                           y3="7.41686"
                           yFract="0.83908407"
                           z3="1.0545"
                           zFract="0.12743931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30023"
                           xFract="0.03396561"
                           y3="6.10894"
                           yFract="0.69111649"
                           z3="2.5188"
                           zFract="0.30440412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39111"
                           xFract="0.15737903"
                           y3="7.42821"
                           yFract="0.84036812"
                           z3="4.1665"
                           zFract="0.50353333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.8058"
                           xFract="0.9962176"
                           y3="5.95382"
                           yFract="0.67356745"
                           z3="5.38899"
                           zFract="0.65127471"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52377"
                           xFract="0.17238712"
                           y3="7.39515"
                           yFract="0.83662797"
                           z3="6.76185"
                           zFract="0.81718874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75696"
                           xFract="0.31190035"
                           y3="0.24135"
                           yFract="0.0273044"
                           z3="8.1898"
                           zFract="0.98976054"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49811"
                           xFract="0.5088801"
                           y3="1.19624"
                           yFract="0.135333"
                           z3="1.19867"
                           zFract="0.14486267"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.65748"
                           xFract="0.30064598"
                           y3="0.12371"
                           yFract="0.01399556"
                           z3="2.80866"
                           zFract="0.33943452"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57842"
                           xFract="0.51796573"
                           y3="1.42317"
                           yFract="0.16100604"
                           z3="4.19044"
                           zFract="0.50642655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89811"
                           xFract="0.32786893"
                           y3="0.03799"
                           yFract="0.00429788"
                           z3="5.26043"
                           zFract="0.63573787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43674"
                           xFract="0.50193719"
                           y3="1.22389"
                           yFract="0.1384611"
                           z3="6.75525"
                           zFract="0.81639111"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06667"
                           xFract="0.34693845"
                           y3="2.81321"
                           yFract="0.31826402"
                           z3="0.04474"
                           zFract="0.00540696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22252"
                           xFract="0.47770205"
                           y3="4.50887"
                           yFract="0.5100974"
                           z3="1.53597"
                           zFract="0.18562633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07574"
                           xFract="0.34796456"
                           y3="2.73423"
                           yFract="0.30932886"
                           z3="2.72536"
                           zFract="0.32936748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.59555"
                           xFract="0.51990368"
                           y3="4.3770"
                           yFract="0.49517868"
                           z3="4.25069"
                           zFract="0.51370793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2205"
                           xFract="0.36434155"
                           y3="2.94321"
                           yFract="0.33297118"
                           z3="5.51525"
                           zFract="0.66653359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50233"
                           xFract="0.50935751"
                           y3="4.5109"
                           yFract="0.51032705"
                           z3="6.99439"
                           zFract="0.84529185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93436"
                           xFract="0.33196996"
                           y3="5.88807"
                           yFract="0.66612903"
                           z3="8.25605"
                           zFract="0.99776704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19382"
                           xFract="0.47445517"
                           y3="7.68015"
                           yFract="0.86887059"
                           z3="1.53986"
                           zFract="0.18609645"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95034"
                           xFract="0.33377781"
                           y3="5.96793"
                           yFract="0.67516375"
                           z3="3.01672"
                           zFract="0.36457916"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46977"
                           xFract="0.50567394"
                           y3="7.53169"
                           yFract="0.85207501"
                           z3="4.08936"
                           zFract="0.49421075"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05074"
                           xFract="0.34513626"
                           y3="6.08658"
                           yFract="0.68858686"
                           z3="5.46469"
                           zFract="0.66042327"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32206"
                           xFract="0.48896321"
                           y3="7.51439"
                           yFract="0.85011783"
                           z3="6.99433"
                           zFract="0.8452846"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0285"
                           xFract="0.68201615"
                           y3="8.73068"
                           yFract="0.98771913"
                           z3="0.07386"
                           zFract="0.00892619"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39976"
                           xFract="0.83714951"
                           y3="1.58846"
                           yFract="0.17970563"
                           z3="1.37451"
                           zFract="0.16611343"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.03032"
                           xFract="0.68222205"
                           y3="0.12984"
                           yFract="0.01468906"
                           z3="2.79545"
                           zFract="0.33783806"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30821"
                           xFract="0.82679228"
                           y3="1.3519"
                           yFract="0.15294313"
                           z3="4.24054"
                           zFract="0.51248128"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.07461"
                           xFract="0.68723267"
                           y3="8.44921"
                           yFract="0.95587587"
                           z3="5.55499"
                           zFract="0.67133628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30749"
                           xFract="0.82671082"
                           y3="1.49287"
                           yFract="0.16889134"
                           z3="7.04659"
                           zFract="0.85160037"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7366"
                           xFract="0.64899292"
                           y3="2.97112"
                           yFract="0.33612869"
                           z3="0.01906"
                           zFract="0.00230346"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22108"
                           xFract="0.81693509"
                           y3="4.51515"
                           yFract="0.51080787"
                           z3="1.35948"
                           zFract="0.16429701"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86178"
                           xFract="0.66315479"
                           y3="2.87095"
                           yFract="0.32479626"
                           z3="2.71452"
                           zFract="0.32805744"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31685"
                           xFract="0.82776974"
                           y3="4.11442"
                           yFract="0.46547249"
                           z3="4.33154"
                           zFract="0.52347889"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85303"
                           xFract="0.66216488"
                           y3="2.85973"
                           yFract="0.32352692"
                           z3="5.7482"
                           zFract="0.69468626"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3476"
                           xFract="0.83124855"
                           y3="4.51948"
                           yFract="0.51129773"
                           z3="6.96713"
                           zFract="0.84199741"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73972"
                           xFract="0.6493459"
                           y3="6.11063"
                           yFract="0.69130768"
                           z3="0.12986"
                           zFract="0.01569395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48864"
                           xFract="0.84720468"
                           y3="7.31631"
                           yFract="0.82770865"
                           z3="1.27682"
                           zFract="0.15430732"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65806"
                           xFract="0.64010754"
                           y3="5.89462"
                           yFract="0.66687004"
                           z3="2.65917"
                           zFract="0.32136823"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26017"
                           xFract="0.82135742"
                           y3="7.18711"
                           yFract="0.81309199"
                           z3="3.82383"
                           zFract="0.46212069"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00212"
                           xFract="0.67903173"
                           y3="5.90472"
                           yFract="0.66801267"
                           z3="5.48979"
                           zFract="0.66345668"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50087"
                           xFract="0.84858829"
                           y3="7.2818"
                           yFract="0.82380446"
                           z3="7.01536"
                           zFract="0.84782614"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;s6;;;s4;;s7s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s11s39;s5s34s36;s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02483"
                           xFract="0.00280907"
                           y3="0.08378"
                           yFract="0.0094782"
                           z3="8.16952"
                           zFract="0.98730965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1337"
                           xFract="0.12825773"
                           y3="1.56668"
                           yFract="0.17724161"
                           z3="1.54079"
                           zFract="0.18620884"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73309"
                           xFract="0.98799178"
                           y3="8.68602"
                           yFract="0.98266665"
                           z3="2.83513"
                           zFract="0.3426335"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45598"
                           xFract="0.1647179"
                           y3="1.71911"
                           yFract="0.19448632"
                           z3="4.15318"
                           zFract="0.50192357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75305"
                           xFract="0.99024989"
                           y3="8.63815"
                           yFract="0.97725103"
                           z3="5.50713"
                           zFract="0.66555227"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47301"
                           xFract="0.16664454"
                           y3="1.49174"
                           yFract="0.1687635"
                           z3="6.63688"
                           zFract="0.80208576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83235"
                           xFract="0.99922126"
                           y3="2.92189"
                           yFract="0.33055921"
                           z3="8.25886"
                           zFract="0.99810664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48157"
                           xFract="0.16761295"
                           y3="4.38466"
                           yFract="0.49604527"
                           z3="1.40181"
                           zFract="0.16941271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75916"
                           xFract="0.99094113"
                           y3="3.19315"
                           yFract="0.36124739"
                           z3="2.91365"
                           zFract="0.35212286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66138"
                           xFract="0.18795521"
                           y3="4.33814"
                           yFract="0.49078237"
                           z3="4.29047"
                           zFract="0.51851546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77007"
                           xFract="0.9921754"
                           y3="2.75356"
                           yFract="0.3115157"
                           z3="5.66198"
                           zFract="0.68426633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45159"
                           xFract="0.16422125"
                           y3="4.22757"
                           yFract="0.47827337"
                           z3="6.69303"
                           zFract="0.80887164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1822"
                           xFract="0.02061265"
                           y3="5.85195"
                           yFract="0.6620427"
                           z3="8.14395"
                           zFract="0.98421944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62674"
                           xFract="0.18403632"
                           y3="7.41547"
                           yFract="0.83892681"
                           z3="1.0443"
                           zFract="0.12620661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.33456"
                           xFract="0.03784944"
                           y3="6.08871"
                           yFract="0.68882783"
                           z3="2.4937"
                           zFract="0.30137071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39247"
                           xFract="0.15753289"
                           y3="7.41855"
                           yFract="0.83927526"
                           z3="4.16903"
                           zFract="0.50383909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79628"
                           xFract="0.99514059"
                           y3="5.94611"
                           yFract="0.67269521"
                           z3="5.37977"
                           zFract="0.65016045"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52891"
                           xFract="0.17296862"
                           y3="7.40404"
                           yFract="0.83763372"
                           z3="6.75239"
                           zFract="0.81604547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.7591"
                           xFract="0.31214245"
                           y3="0.25655"
                           yFract="0.02902401"
                           z3="8.1934"
                           zFract="0.99019561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49698"
                           xFract="0.50875226"
                           y3="1.18317"
                           yFract="0.13385437"
                           z3="1.19927"
                           zFract="0.14493518"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.64249"
                           xFract="0.29895013"
                           y3="0.1476"
                           yFract="0.01669828"
                           z3="2.81178"
                           zFract="0.33981158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57956"
                           xFract="0.5180947"
                           y3="1.41629"
                           yFract="0.16022769"
                           z3="4.20159"
                           zFract="0.50777406"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90331"
                           xFract="0.32845721"
                           y3="0.04696"
                           yFract="0.00531268"
                           z3="5.25591"
                           zFract="0.63519162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44295"
                           xFract="0.50263974"
                           y3="1.19159"
                           yFract="0.13480694"
                           z3="6.75468"
                           zFract="0.81632222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06054"
                           xFract="0.34624495"
                           y3="2.79884"
                           yFract="0.31663831"
                           z3="0.04296"
                           zFract="0.00519184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2267"
                           xFract="0.47817495"
                           y3="4.51539"
                           yFract="0.51083502"
                           z3="1.53103"
                           zFract="0.18502931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07944"
                           xFract="0.34838315"
                           y3="2.70995"
                           yFract="0.30658201"
                           z3="2.72756"
                           zFract="0.32963336"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60233"
                           xFract="0.52067071"
                           y3="4.36586"
                           yFract="0.49391839"
                           z3="4.25217"
                           zFract="0.5138868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23579"
                           xFract="0.36607133"
                           y3="2.93894"
                           yFract="0.33248811"
                           z3="5.52507"
                           zFract="0.66772037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.51728"
                           xFract="0.51104884"
                           y3="4.50809"
                           yFract="0.51000915"
                           z3="6.98206"
                           zFract="0.84380174"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9146"
                           xFract="0.32973447"
                           y3="5.8898"
                           yFract="0.66632474"
                           z3="8.26497"
                           zFract="0.99884505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.17802"
                           xFract="0.47266768"
                           y3="7.69135"
                           yFract="0.87013767"
                           z3="1.53765"
                           zFract="0.18582936"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93961"
                           xFract="0.3325639"
                           y3="5.98517"
                           yFract="0.67711414"
                           z3="3.02382"
                           zFract="0.36543722"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46417"
                           xFract="0.5050404"
                           y3="7.53934"
                           yFract="0.85294047"
                           z3="4.08625"
                           zFract="0.49383489"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06226"
                           xFract="0.34643954"
                           y3="6.09364"
                           yFract="0.68938557"
                           z3="5.4699"
                           zFract="0.66105292"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30825"
                           xFract="0.48740086"
                           y3="7.53539"
                           yFract="0.8524936"
                           z3="6.99331"
                           zFract="0.84516133"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03097"
                           xFract="0.68229559"
                           y3="8.72987"
                           yFract="0.98762749"
                           z3="0.06985"
                           zFract="0.00844157"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41143"
                           xFract="0.83846976"
                           y3="1.59366"
                           yFract="0.18029391"
                           z3="1.37887"
                           zFract="0.16664035"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05551"
                           xFract="0.68507184"
                           y3="0.12883"
                           yFract="0.01457479"
                           z3="2.77774"
                           zFract="0.33569775"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28479"
                           xFract="0.82414273"
                           y3="1.3652"
                           yFract="0.15444778"
                           z3="4.23502"
                           zFract="0.51181417"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.08894"
                           xFract="0.68885385"
                           y3="8.44407"
                           yFract="0.95529437"
                           z3="5.55611"
                           zFract="0.67147164"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28831"
                           xFract="0.82454095"
                           y3="1.48647"
                           yFract="0.1681673"
                           z3="7.05427"
                           zFract="0.85252852"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71834"
                           xFract="0.64692713"
                           y3="2.97704"
                           yFract="0.33679843"
                           z3="0.0172"
                           zFract="0.00207867"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22507"
                           xFract="0.81738648"
                           y3="4.53205"
                           yFract="0.5127198"
                           z3="1.35929"
                           zFract="0.16427405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85345"
                           xFract="0.6622124"
                           y3="2.86366"
                           yFract="0.32397153"
                           z3="2.71154"
                           zFract="0.32769729"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30588"
                           xFract="0.82652868"
                           y3="4.11994"
                           yFract="0.46609698"
                           z3="4.34258"
                           zFract="0.5248131"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85218"
                           xFract="0.66206872"
                           y3="2.8591"
                           yFract="0.32345565"
                           z3="5.76758"
                           zFract="0.69702839"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3462"
                           xFract="0.83109016"
                           y3="4.52081"
                           yFract="0.51144819"
                           z3="6.97281"
                           zFract="0.84268385"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.72517"
                           xFract="0.64769983"
                           y3="6.11931"
                           yFract="0.69228967"
                           z3="0.14855"
                           zFract="0.01795269"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50139"
                           xFract="0.84864711"
                           y3="7.31186"
                           yFract="0.82720521"
                           z3="1.27815"
                           zFract="0.15446805"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6466"
                           xFract="0.63881105"
                           y3="5.88734"
                           yFract="0.66604644"
                           z3="2.64167"
                           zFract="0.31925331"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24794"
                           xFract="0.81997381"
                           y3="7.18614"
                           yFract="0.81298226"
                           z3="3.8209"
                           zFract="0.46176659"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01139"
                           xFract="0.68008046"
                           y3="5.91795"
                           yFract="0.66950941"
                           z3="5.49602"
                           zFract="0.66420959"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52032"
                           xFract="0.8507887"
                           y3="7.25317"
                           yFract="0.82056549"
                           z3="7.02237"
                           zFract="0.84867332"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;;;s4;s7;s10;s12;;s8s14;s15;;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s15s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s11s39;s5s34s36;s7s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s5s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03438"
                           xFract="0.00388948"
                           y3="0.08409"
                           yFract="0.00951327"
                           z3="8.17294"
                           zFract="0.98772296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13559"
                           xFract="0.12847155"
                           y3="1.58684"
                           yFract="0.17952235"
                           z3="1.53098"
                           zFract="0.18502327"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71242"
                           xFract="0.98565334"
                           y3="8.66553"
                           yFract="0.98034858"
                           z3="2.83841"
                           zFract="0.34302989"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45939"
                           xFract="0.16510368"
                           y3="1.72816"
                           yFract="0.19551016"
                           z3="4.15622"
                           zFract="0.50229097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75259"
                           xFract="0.99019785"
                           y3="8.61933"
                           yFract="0.97512188"
                           z3="5.52092"
                           zFract="0.66721883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47216"
                           xFract="0.16654838"
                           y3="1.51079"
                           yFract="0.17091867"
                           z3="6.60964"
                           zFract="0.79879373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81811"
                           xFract="0.99761026"
                           y3="2.91396"
                           yFract="0.32966207"
                           z3="8.2560"
                           zFract="0.997761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50481"
                           xFract="0.17024214"
                           y3="4.3924"
                           yFract="0.49692092"
                           z3="1.41072"
                           zFract="0.17048951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7432"
                           xFract="0.98913554"
                           y3="3.21129"
                           yFract="0.3632996"
                           z3="2.91939"
                           zFract="0.35281656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65835"
                           xFract="0.18761242"
                           y3="4.32956"
                           yFract="0.4898117"
                           z3="4.29589"
                           zFract="0.51917048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7647"
                           xFract="0.99156788"
                           y3="2.76094"
                           yFract="0.31235061"
                           z3="5.67539"
                           zFract="0.68588697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47158"
                           xFract="0.16648276"
                           y3="4.22221"
                           yFract="0.47766698"
                           z3="6.67277"
                           zFract="0.80642317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1894"
                           xFract="0.0214272"
                           y3="5.84603"
                           yFract="0.66137296"
                           z3="8.14465"
                           zFract="0.98430404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63105"
                           xFract="0.18452392"
                           y3="7.4149"
                           yFract="0.83886233"
                           z3="1.0352"
                           zFract="0.12510685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.36984"
                           xFract="0.04184073"
                           y3="6.06613"
                           yFract="0.68627331"
                           z3="2.46834"
                           zFract="0.29830588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39443"
                           xFract="0.15775463"
                           y3="7.40771"
                           yFract="0.83804891"
                           z3="4.17162"
                           zFract="0.5041521"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78601"
                           xFract="0.99397872"
                           y3="5.93698"
                           yFract="0.67166231"
                           z3="5.37013"
                           zFract="0.64899543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53448"
                           xFract="0.17359876"
                           y3="7.41353"
                           yFract="0.83870734"
                           z3="6.74296"
                           zFract="0.81490583"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76108"
                           xFract="0.31236645"
                           y3="0.2725"
                           yFract="0.03082846"
                           z3="8.19733"
                           zFract="0.99067056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49558"
                           xFract="0.50859387"
                           y3="1.17112"
                           yFract="0.13249113"
                           z3="1.20122"
                           zFract="0.14517084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.6272"
                           xFract="0.29722034"
                           y3="0.17292"
                           yFract="0.01956278"
                           z3="2.81451"
                           zFract="0.34014151"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58099"
                           xFract="0.51825648"
                           y3="1.40848"
                           yFract="0.15934413"
                           z3="4.2132"
                           zFract="0.50917716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90862"
                           xFract="0.32905794"
                           y3="0.05655"
                           yFract="0.00639761"
                           z3="5.25238"
                           zFract="0.63476501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45019"
                           xFract="0.50345881"
                           y3="1.1575"
                           yFract="0.13095027"
                           z3="6.75483"
                           zFract="0.81634035"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05341"
                           xFract="0.34543832"
                           y3="2.78404"
                           yFract="0.31496396"
                           z3="0.04068"
                           zFract="0.00491629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23084"
                           xFract="0.47864331"
                           y3="4.52112"
                           yFract="0.51148326"
                           z3="1.52468"
                           zFract="0.1842619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08361"
                           xFract="0.34885491"
                           y3="2.68489"
                           yFract="0.30374693"
                           z3="2.72956"
                           zFract="0.32987506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60907"
                           xFract="0.52143322"
                           y3="4.3544"
                           yFract="0.4926219"
                           z3="4.25306"
                           zFract="0.51399435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25132"
                           xFract="0.36782827"
                           y3="2.93402"
                           yFract="0.3319315"
                           z3="5.53611"
                           zFract="0.66905458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53236"
                           xFract="0.51275487"
                           y3="4.50583"
                           yFract="0.50975348"
                           z3="6.96853"
                           zFract="0.8421666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89425"
                           xFract="0.32743224"
                           y3="5.89064"
                           yFract="0.66641977"
                           z3="8.27355"
                           zFract="0.99988197"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16168"
                           xFract="0.4708191"
                           y3="7.70169"
                           yFract="0.87130745"
                           z3="1.53468"
                           zFract="0.18547043"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92816"
                           xFract="0.33126854"
                           y3="6.00315"
                           yFract="0.67914825"
                           z3="3.02996"
                           zFract="0.36617925"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45856"
                           xFract="0.50440573"
                           y3="7.54725"
                           yFract="0.85383535"
                           z3="4.08253"
                           zFract="0.49338532"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07469"
                           xFract="0.34784577"
                           y3="6.0999"
                           yFract="0.69009377"
                           z3="5.47598"
                           zFract="0.6617877"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29346"
                           xFract="0.48572764"
                           y3="7.55739"
                           yFract="0.8549825"
                           z3="6.99209"
                           zFract="0.84501389"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0337"
                           xFract="0.68260444"
                           y3="8.72868"
                           yFract="0.98749286"
                           z3="0.06501"
                           zFract="0.00785664"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42392"
                           xFract="0.83988278"
                           y3="1.59889"
                           yFract="0.18088559"
                           z3="1.38363"
                           zFract="0.16721561"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0815"
                           xFract="0.68801214"
                           y3="0.12664"
                           yFract="0.01432703"
                           z3="2.75757"
                           zFract="0.33326015"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2607"
                           xFract="0.82141738"
                           y3="1.38064"
                           yFract="0.15619454"
                           z3="4.22981"
                           zFract="0.51118453"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10412"
                           xFract="0.69057119"
                           y3="8.4402"
                           yFract="0.95485655"
                           z3="5.55756"
                           zFract="0.67164688"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26771"
                           xFract="0.82221043"
                           y3="1.4790"
                           yFract="0.1673222"
                           z3="7.06183"
                           zFract="0.85344217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69933"
                           xFract="0.6447765"
                           y3="2.98308"
                           yFract="0.33748175"
                           z3="0.01594"
                           zFract="0.00192639"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23013"
                           xFract="0.81795893"
                           y3="4.54988"
                           yFract="0.51473694"
                           z3="1.35903"
                           zFract="0.16424263"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84441"
                           xFract="0.66118968"
                           y3="2.85627"
                           yFract="0.32313548"
                           z3="2.70809"
                           zFract="0.32728035"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29317"
                           xFract="0.82509077"
                           y3="4.1277"
                           yFract="0.46697488"
                           z3="4.3543"
                           zFract="0.5262295"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85138"
                           xFract="0.66197821"
                           y3="2.85874"
                           yFract="0.32341492"
                           z3="5.78758"
                           zFract="0.69944545"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34456"
                           xFract="0.83090463"
                           y3="4.52189"
                           yFract="0.51157038"
                           z3="6.97897"
                           zFract="0.8434283"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.70943"
                           xFract="0.64591913"
                           y3="6.12815"
                           yFract="0.69328975"
                           z3="0.16798"
                           zFract="0.02030086"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51478"
                           xFract="0.85016195"
                           y3="7.3068"
                           yFract="0.82663276"
                           z3="1.27998"
                           zFract="0.15468921"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63528"
                           xFract="0.63753039"
                           y3="5.88037"
                           yFract="0.66525791"
                           z3="2.62382"
                           zFract="0.31709608"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23557"
                           xFract="0.81857437"
                           y3="7.18432"
                           yFract="0.81277636"
                           z3="3.81858"
                           zFract="0.46148622"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02056"
                           xFract="0.68111788"
                           y3="5.93237"
                           yFract="0.67114077"
                           z3="5.50292"
                           zFract="0.66504348"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54032"
                           xFract="0.85305134"
                           y3="7.2223"
                           yFract="0.81707311"
                           z3="7.02984"
                           zFract="0.84957609"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;;;s4;s7;s10;s12;;s8s14;s15;s5;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s8s20;s25;s2s4s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s29;s18s30;s14;s10s15s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s31s35;s32;s9;s20s22s38;s11s22s39;s5s34s36;s7s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04479"
                           xFract="0.00506718"
                           y3="0.08449"
                           yFract="0.00955852"
                           z3="8.17678"
                           zFract="0.98818704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13852"
                           xFract="0.12880302"
                           y3="1.60791"
                           yFract="0.18190604"
                           z3="1.52071"
                           zFract="0.18378211"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69178"
                           xFract="0.98331829"
                           y3="8.64563"
                           yFract="0.97809725"
                           z3="2.84121"
                           zFract="0.34336828"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46193"
                           xFract="0.16539104"
                           y3="1.73726"
                           yFract="0.19653967"
                           z3="4.1595"
                           zFract="0.50268736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75124"
                           xFract="0.99004512"
                           y3="8.60122"
                           yFract="0.97307306"
                           z3="5.5350"
                           zFract="0.66892044"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47236"
                           xFract="0.166571"
                           y3="1.53004"
                           yFract="0.17309646"
                           z3="6.58258"
                           zFract="0.79552345"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80342"
                           xFract="0.99594835"
                           y3="2.90688"
                           yFract="0.32886109"
                           z3="8.25256"
                           zFract="0.99734526"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53037"
                           xFract="0.17313379"
                           y3="4.39911"
                           yFract="0.49768003"
                           z3="1.41973"
                           zFract="0.17157839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.72693"
                           xFract="0.98729488"
                           y3="3.22959"
                           yFract="0.36536992"
                           z3="2.92429"
                           zFract="0.35340873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65477"
                           xFract="0.18720741"
                           y3="4.32071"
                           yFract="0.48881048"
                           z3="4.30054"
                           zFract="0.51973245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75712"
                           xFract="0.99071034"
                           y3="2.77014"
                           yFract="0.31339143"
                           z3="5.68826"
                           zFract="0.68744234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49335"
                           xFract="0.16894564"
                           y3="4.21756"
                           yFract="0.47714092"
                           z3="6.65293"
                           zFract="0.80402545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19745"
                           xFract="0.02233791"
                           y3="5.83878"
                           yFract="0.66055275"
                           z3="8.14591"
                           zFract="0.98445631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63474"
                           xFract="0.18494138"
                           y3="7.41549"
                           yFract="0.83892908"
                           z3="1.02743"
                           zFract="0.12416783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.4054"
                           xFract="0.04586371"
                           y3="6.04165"
                           yFract="0.68350384"
                           z3="2.44329"
                           zFract="0.29527852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39689"
                           xFract="0.15803293"
                           y3="7.39594"
                           yFract="0.83671735"
                           z3="4.17424"
                           zFract="0.50446873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77515"
                           xFract="0.99275011"
                           y3="5.92644"
                           yFract="0.6704699"
                           z3="5.36014"
                           zFract="0.64778811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5405"
                           xFract="0.17427982"
                           y3="7.42346"
                           yFract="0.83983074"
                           z3="6.73378"
                           zFract="0.8137964"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76257"
                           xFract="0.31253502"
                           y3="0.28902"
                           yFract="0.03269741"
                           z3="8.20145"
                           zFract="0.99116848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49402"
                           xFract="0.50841739"
                           y3="1.16043"
                           yFract="0.13128175"
                           z3="1.20459"
                           zFract="0.14557812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.61182"
                           xFract="0.29548037"
                           y3="0.19916"
                           yFract="0.02253137"
                           z3="2.81674"
                           zFract="0.34041101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5829"
                           xFract="0.51847256"
                           y3="1.39978"
                           yFract="0.15835988"
                           z3="4.22501"
                           zFract="0.51060443"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9138"
                           xFract="0.32964397"
                           y3="0.06657"
                           yFract="0.0075312"
                           z3="5.24989"
                           zFract="0.63446409"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45856"
                           xFract="0.50440573"
                           y3="1.12227"
                           yFract="0.12696463"
                           z3="6.7557"
                           zFract="0.81644549"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04539"
                           xFract="0.344531"
                           y3="2.76908"
                           yFract="0.31327151"
                           z3="0.03789"
                           zFract="0.00457911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23461"
                           xFract="0.47906982"
                           y3="4.52572"
                           yFract="0.51200367"
                           z3="1.51691"
                           zFract="0.18332287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08833"
                           xFract="0.34938889"
                           y3="2.65953"
                           yFract="0.3008779"
                           z3="2.73123"
                           zFract="0.33007689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61571"
                           xFract="0.52218442"
                           y3="4.34285"
                           yFract="0.49131523"
                           z3="4.25332"
                           zFract="0.51402578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26695"
                           xFract="0.36959653"
                           y3="2.92842"
                           yFract="0.33129796"
                           z3="5.54824"
                           zFract="0.67052053"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54723"
                           xFract="0.51443714"
                           y3="4.50445"
                           yFract="0.50959735"
                           z3="6.9540"
                           zFract="0.84041061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87383"
                           xFract="0.32512208"
                           y3="5.89038"
                           yFract="0.66639036"
                           z3="0.00687"
                           zFract="0.00083026"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14496"
                           xFract="0.46892754"
                           y3="7.71092"
                           yFract="0.87235166"
                           z3="1.53105"
                           zFract="0.18503173"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91627"
                           xFract="0.3299234"
                           y3="6.02152"
                           yFract="0.68122649"
                           z3="3.03493"
                           zFract="0.36677989"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45319"
                           xFract="0.50379821"
                           y3="7.55541"
                           yFract="0.8547585"
                           z3="4.07815"
                           zFract="0.49285599"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08791"
                           xFract="0.34934138"
                           y3="6.10515"
                           yFract="0.69068772"
                           z3="5.48284"
                           zFract="0.66261675"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27788"
                           xFract="0.48396504"
                           y3="7.57991"
                           yFract="0.85753024"
                           z3="6.99078"
                           zFract="0.84485558"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03675"
                           xFract="0.68294949"
                           y3="8.72691"
                           yFract="0.98729262"
                           z3="0.05948"
                           zFract="0.00718833"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43704"
                           xFract="0.84136707"
                           y3="1.6041"
                           yFract="0.18147501"
                           z3="1.38873"
                           zFract="0.16783196"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.10781"
                           xFract="0.69098865"
                           y3="0.12322"
                           yFract="0.01394012"
                           z3="2.7351"
                           zFract="0.33054459"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23638"
                           xFract="0.81866601"
                           y3="1.39811"
                           yFract="0.15817095"
                           z3="4.22513"
                           zFract="0.51061893"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12001"
                           xFract="0.69236886"
                           y3="8.43762"
                           yFract="0.95456467"
                           z3="5.55944"
                           zFract="0.67187408"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24604"
                           xFract="0.81975886"
                           y3="1.4705"
                           yFract="0.16636058"
                           z3="7.06917"
                           zFract="0.85432923"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67987"
                           xFract="0.64257495"
                           y3="2.98906"
                           yFract="0.33815828"
                           z3="0.01548"
                           zFract="0.0018708"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23625"
                           xFract="0.8186513"
                           y3="4.56837"
                           yFract="0.51682875"
                           z3="1.35865"
                           zFract="0.1641967"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83477"
                           xFract="0.66009909"
                           y3="2.84893"
                           yFract="0.3223051"
                           z3="2.70414"
                           zFract="0.32680298"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.27873"
                           xFract="0.82345715"
                           y3="4.13764"
                           yFract="0.46809941"
                           z3="4.36659"
                           zFract="0.52771478"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85065"
                           xFract="0.66189563"
                           y3="2.85857"
                           yFract="0.32339569"
                           z3="5.80788"
                           zFract="0.70189876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34264"
                           xFract="0.83068741"
                           y3="4.52272"
                           yFract="0.51166427"
                           z3="6.98561"
                           zFract="0.84423077"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.69261"
                           xFract="0.64401625"
                           y3="6.13712"
                           yFract="0.69430455"
                           z3="0.18776"
                           zFract="0.02269133"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52864"
                           xFract="0.85172996"
                           y3="7.30109"
                           yFract="0.82598678"
                           z3="1.28219"
                           zFract="0.1549563"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62431"
                           xFract="0.63628933"
                           y3="5.87403"
                           yFract="0.66454065"
                           z3="2.60612"
                           zFract="0.31495699"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22322"
                           xFract="0.81717719"
                           y3="7.18139"
                           yFract="0.81244488"
                           z3="3.81688"
                           zFract="0.46128077"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0294"
                           xFract="0.68211797"
                           y3="5.94779"
                           yFract="0.67288527"
                           z3="5.51043"
                           zFract="0.66595108"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56043"
                           xFract="0.85532643"
                           y3="7.18966"
                           yFract="0.81338048"
                           z3="7.03771"
                           zFract="0.8505272"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s4;;;;s4;s7;s6s10;s12;;s8s14;s15;s5;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s29;s8s14s26;s14;s8s10s15s16s26s28s32;s32s33;s10s16s18s28s30s33s34;s35;s32;s9;s20s22s38;s11s22s39;s5s34s36;s7s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05586"
                           xFract="0.00631955"
                           y3="0.08505"
                           yFract="0.00962188"
                           z3="8.18089"
                           zFract="0.98868374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14238"
                           xFract="0.12923971"
                           y3="1.62961"
                           yFract="0.18436101"
                           z3="1.51023"
                           zFract="0.18251558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67174"
                           xFract="0.98105113"
                           y3="8.62683"
                           yFract="0.97597037"
                           z3="2.84355"
                           zFract="0.34365108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4633"
                           xFract="0.16554603"
                           y3="1.74641"
                           yFract="0.19757482"
                           z3="4.16298"
                           zFract="0.50310793"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74888"
                           xFract="0.98977813"
                           y3="8.58422"
                           yFract="0.97114982"
                           z3="5.54901"
                           zFract="0.67061358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47379"
                           xFract="0.16673278"
                           y3="1.54897"
                           yFract="0.17523805"
                           z3="6.55638"
                           zFract="0.7923571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78856"
                           xFract="0.99426721"
                           y3="2.90094"
                           yFract="0.32818909"
                           z3="8.24845"
                           zFract="0.99684856"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5581"
                           xFract="0.17627094"
                           y3="4.40417"
                           yFract="0.49825248"
                           z3="1.4286"
                           zFract="0.17265036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71064"
                           xFract="0.98545196"
                           y3="3.2478"
                           yFract="0.36743005"
                           z3="2.92823"
                           zFract="0.35388489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65079"
                           xFract="0.18675714"
                           y3="4.31173"
                           yFract="0.48779456"
                           z3="4.30421"
                           zFract="0.52017598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74707"
                           xFract="0.98957336"
                           y3="2.78118"
                           yFract="0.3146404"
                           z3="5.70024"
                           zFract="0.68889016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51661"
                           xFract="0.17157709"
                           y3="4.21375"
                           yFract="0.47670989"
                           z3="6.63403"
                           zFract="0.80174133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20649"
                           xFract="0.02336062"
                           y3="5.83007"
                           yFract="0.65956737"
                           z3="8.14774"
                           zFract="0.98467747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63766"
                           xFract="0.18527172"
                           y3="7.41757"
                           yFract="0.83916439"
                           z3="1.02121"
                           zFract="0.12341612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.44042"
                           xFract="0.04982559"
                           y3="6.01589"
                           yFract="0.68058956"
                           z3="2.41921"
                           zFract="0.29236838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39972"
                           xFract="0.1583531"
                           y3="7.38356"
                           yFract="0.83531677"
                           z3="4.17688"
                           zFract="0.50478779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76394"
                           xFract="0.9914819"
                           y3="5.91461"
                           yFract="0.66913155"
                           z3="5.3499"
                           zFract="0.64655058"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54694"
                           xFract="0.17500839"
                           y3="7.43358"
                           yFract="0.84097563"
                           z3="6.72508"
                           zFract="0.81274498"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76325"
                           xFract="0.31261195"
                           y3="0.30589"
                           yFract="0.03460594"
                           z3="8.20566"
                           zFract="0.99167727"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49244"
                           xFract="0.50823864"
                           y3="1.15143"
                           yFract="0.13026356"
                           z3="1.20938"
                           zFract="0.146157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.59656"
                           xFract="0.29375398"
                           y3="0.2257"
                           yFract="0.02553389"
                           z3="2.81836"
                           zFract="0.34060679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58549"
                           xFract="0.51876557"
                           y3="1.39026"
                           yFract="0.15728287"
                           z3="4.23675"
                           zFract="0.51202324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91856"
                           xFract="0.33018248"
                           y3="0.07681"
                           yFract="0.00868967"
                           z3="5.24843"
                           zFract="0.63428764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46807"
                           xFract="0.50548161"
                           y3="1.08669"
                           yFract="0.12293939"
                           z3="6.75727"
                           zFract="0.81663523"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03662"
                           xFract="0.34353884"
                           y3="2.75426"
                           yFract="0.31159489"
                           z3="0.03461"
                           zFract="0.00418272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23764"
                           xFract="0.47941261"
                           y3="4.52889"
                           yFract="0.5123623"
                           z3="1.50777"
                           zFract="0.18221828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0937"
                           xFract="0.34999641"
                           y3="2.63441"
                           yFract="0.29803602"
                           z3="2.73247"
                           zFract="0.33022674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62216"
                           xFract="0.52291412"
                           y3="4.33148"
                           yFract="0.49002891"
                           z3="4.25291"
                           zFract="0.51397623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28249"
                           xFract="0.3713546"
                           y3="2.92219"
                           yFract="0.33059314"
                           z3="5.5613"
                           zFract="0.67209887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56151"
                           xFract="0.51605266"
                           y3="4.50424"
                           yFract="0.5095736"
                           z3="6.93875"
                           zFract="0.8385676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85392"
                           xFract="0.32286962"
                           y3="5.88884"
                           yFract="0.66621614"
                           z3="0.01361"
                           zFract="0.00164481"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12807"
                           xFract="0.46701674"
                           y3="7.71882"
                           yFract="0.8732454"
                           z3="1.52687"
                           zFract="0.18452657"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90429"
                           xFract="0.32856808"
                           y3="6.03982"
                           yFract="0.6832968"
                           z3="3.03857"
                           zFract="0.3672198"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4483"
                           xFract="0.50324499"
                           y3="7.56374"
                           yFract="0.85570089"
                           z3="4.07311"
                           zFract="0.49224689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10178"
                           xFract="0.35091052"
                           y3="6.10919"
                           yFract="0.69114477"
                           z3="5.49037"
                           zFract="0.66352677"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26173"
                           xFract="0.48213796"
                           y3="7.60236"
                           yFract="0.86007005"
                           z3="6.98947"
                           zFract="0.84469726"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04015"
                           xFract="0.68333414"
                           y3="8.7244"
                           yFract="0.98700866"
                           z3="0.05342"
                           zFract="0.00645596"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.45056"
                           xFract="0.84289662"
                           y3="1.60922"
                           yFract="0.18205425"
                           z3="1.39411"
                           zFract="0.16848214"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13387"
                           xFract="0.69393687"
                           y3="0.11855"
                           yFract="0.0134118"
                           z3="2.71058"
                           zFract="0.32758128"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2123"
                           xFract="0.81594179"
                           y3="1.4174"
                           yFract="0.16035327"
                           z3="4.22118"
                           zFract="0.51014157"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13643"
                           xFract="0.69422648"
                           y3="8.43636"
                           yFract="0.95442212"
                           z3="5.56178"
                           zFract="0.67215688"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22375"
                           xFract="0.81723715"
                           y3="1.46108"
                           yFract="0.16529488"
                           z3="7.07618"
                           zFract="0.85517641"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66028"
                           xFract="0.64035869"
                           y3="2.99482"
                           yFract="0.33880992"
                           z3="0.01602"
                           zFract="0.00193606"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.24333"
                           xFract="0.81945227"
                           y3="4.58721"
                           yFract="0.51896016"
                           z3="1.35812"
                           zFract="0.16413265"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82466"
                           xFract="0.65895533"
                           y3="2.84179"
                           yFract="0.32149733"
                           z3="2.69966"
                           zFract="0.32626156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26264"
                           xFract="0.82163685"
                           y3="4.1496"
                           yFract="0.46945247"
                           z3="4.37927"
                           zFract="0.52924719"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84996"
                           xFract="0.66181757"
                           y3="2.85852"
                           yFract="0.32339003"
                           z3="5.8281"
                           zFract="0.7043424"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34041"
                           xFract="0.83043513"
                           y3="4.52331"
                           yFract="0.51173102"
                           z3="6.99268"
                           zFract="0.8450852"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67489"
                           xFract="0.64201155"
                           y3="6.14619"
                           yFract="0.69533065"
                           z3="0.20739"
                           zFract="0.02506367"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54271"
                           xFract="0.85332173"
                           y3="7.29467"
                           yFract="0.82526047"
                           z3="1.28464"
                           zFract="0.15525238"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61393"
                           xFract="0.63511502"
                           y3="5.86863"
                           yFract="0.66392974"
                           z3="2.58916"
                           zFract="0.31290732"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21102"
                           xFract="0.81579698"
                           y3="7.17714"
                           yFract="0.81196407"
                           z3="3.8158"
                           zFract="0.46115024"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03762"
                           xFract="0.68304791"
                           y3="5.96392"
                           yFract="0.67471009"
                           z3="5.51845"
                           zFract="0.66692032"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.58016"
                           xFract="0.85755852"
                           y3="7.15589"
                           yFract="0.80956001"
                           z3="7.04592"
                           zFract="0.8515194"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s4;;;;s4;s7;s6s10;s12;;s8s14;s15;s5;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s10s16s18s28s30s33s34;s35;s32;s9;s20s22s38;s11s22s39;s5s34s36;s7s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s44;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06739"
                           xFract="0.00762396"
                           y3="0.08585"
                           yFract="0.00971238"
                           z3="8.18513"
                           zFract="0.98919616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14706"
                           xFract="0.12976917"
                           y3="1.65162"
                           yFract="0.18685104"
                           z3="1.4998"
                           zFract="0.18125508"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65289"
                           xFract="0.97891859"
                           y3="8.60962"
                           yFract="0.97402337"
                           z3="2.84548"
                           zFract="0.34388432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46326"
                           xFract="0.1655415"
                           y3="1.75561"
                           yFract="0.19861564"
                           z3="4.1666"
                           zFract="0.50354542"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74541"
                           xFract="0.98938556"
                           y3="8.56872"
                           yFract="0.96939627"
                           z3="5.56261"
                           zFract="0.67225718"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47655"
                           xFract="0.16704503"
                           y3="1.56709"
                           yFract="0.177288"
                           z3="6.53168"
                           zFract="0.78937204"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77384"
                           xFract="0.9926019"
                           y3="2.8964"
                           yFract="0.32767547"
                           z3="8.24363"
                           zFract="0.99626605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58781"
                           xFract="0.17963209"
                           y3="4.40693"
                           yFract="0.49856472"
                           z3="1.43704"
                           zFract="0.17367036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69463"
                           xFract="0.98364072"
                           y3="3.26567"
                           yFract="0.36945172"
                           z3="2.93112"
                           zFract="0.35423416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64656"
                           xFract="0.1862786"
                           y3="4.30281"
                           yFract="0.48678542"
                           z3="4.30667"
                           zFract="0.52047328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73438"
                           xFract="0.98813772"
                           y3="2.79396"
                           yFract="0.31608623"
                           z3="5.71107"
                           zFract="0.690199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5410"
                           xFract="0.17433638"
                           y3="4.21091"
                           yFract="0.47638859"
                           z3="6.61658"
                           zFract="0.79963245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21663"
                           xFract="0.02450778"
                           y3="5.81981"
                           yFract="0.65840664"
                           z3="8.15014"
                           zFract="0.98496752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63969"
                           xFract="0.18550138"
                           y3="7.42141"
                           yFract="0.83959882"
                           z3="1.0167"
                           zFract="0.12287108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.47403"
                           xFract="0.05362795"
                           y3="5.98957"
                           yFract="0.67761192"
                           z3="2.39679"
                           zFract="0.28965886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40275"
                           xFract="0.15869589"
                           y3="7.37089"
                           yFract="0.83388339"
                           z3="4.17954"
                           zFract="0.50510925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75262"
                           xFract="0.99020124"
                           y3="5.90162"
                           yFract="0.66766196"
                           z3="5.33953"
                           zFract="0.64529733"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55378"
                           xFract="0.17578221"
                           y3="7.44367"
                           yFract="0.84211714"
                           z3="6.71709"
                           zFract="0.81177936"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76282"
                           xFract="0.3125633"
                           y3="0.32283"
                           yFract="0.0365224"
                           z3="8.20982"
                           zFract="0.99218001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4910"
                           xFract="0.50807573"
                           y3="1.14439"
                           yFract="0.12946711"
                           z3="1.21555"
                           zFract="0.14690266"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.58164"
                           xFract="0.29206605"
                           y3="0.25186"
                           yFract="0.02849342"
                           z3="2.81929"
                           zFract="0.34071919"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58892"
                           xFract="0.51915361"
                           y3="1.38007"
                           yFract="0.15613005"
                           z3="4.24812"
                           zFract="0.51339734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92262"
                           xFract="0.33064179"
                           y3="0.08701"
                           yFract="0.00984361"
                           z3="5.24797"
                           zFract="0.63423205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47875"
                           xFract="0.50668986"
                           y3="1.05171"
                           yFract="0.11898204"
                           z3="6.75947"
                           zFract="0.81690111"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02728"
                           xFract="0.34248218"
                           y3="2.73994"
                           yFract="0.30997484"
                           z3="0.03087"
                           zFract="0.00373073"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23964"
                           xFract="0.47963887"
                           y3="4.53036"
                           yFract="0.5125286"
                           z3="1.49735"
                           zFract="0.18095899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09977"
                           xFract="0.35068312"
                           y3="2.61015"
                           yFract="0.29529144"
                           z3="2.73319"
                           zFract="0.33031376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62835"
                           xFract="0.52361441"
                           y3="4.32055"
                           yFract="0.48879238"
                           z3="4.25185"
                           zFract="0.51384812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29777"
                           xFract="0.37308325"
                           y3="2.91534"
                           yFract="0.32981819"
                           z3="5.57507"
                           zFract="0.67376301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.57486"
                           xFract="0.51756298"
                           y3="4.50549"
                           yFract="0.50971501"
                           z3="6.92309"
                           zFract="0.83667505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83507"
                           xFract="0.32073709"
                           y3="5.88591"
                           yFract="0.66588466"
                           z3="0.01888"
                           zFract="0.0022817"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.1112"
                           xFract="0.4651082"
                           y3="7.7252"
                           yFract="0.87396718"
                           z3="1.52226"
                           zFract="0.18396944"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8926"
                           xFract="0.32724557"
                           y3="6.0576"
                           yFract="0.68530829"
                           z3="3.04074"
                           zFract="0.36748205"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44408"
                           xFract="0.50276758"
                           y3="7.57218"
                           yFract="0.85665573"
                           z3="4.06744"
                           zFract="0.49156165"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11613"
                           xFract="0.35253396"
                           y3="6.1119"
                           yFract="0.69145136"
                           z3="5.49839"
                           zFract="0.66449601"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24526"
                           xFract="0.48027468"
                           y3="7.62406"
                           yFract="0.86252501"
                           z3="6.98831"
                           zFract="0.84455707"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0439"
                           xFract="0.68375838"
                           y3="8.72095"
                           yFract="0.98661835"
                           z3="0.04708"
                           zFract="0.00568975"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46425"
                           xFract="0.84444539"
                           y3="1.61418"
                           yFract="0.18261538"
                           z3="1.39971"
                           zFract="0.16915892"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15914"
                           xFract="0.69679571"
                           y3="0.11266"
                           yFract="0.01274545"
                           z3="2.68442"
                           zFract="0.32441976"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18892"
                           xFract="0.81329676"
                           y3="1.43825"
                           yFract="0.16271207"
                           z3="4.21809"
                           zFract="0.50976813"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15316"
                           xFract="0.69611918"
                           y3="8.43638"
                           yFract="0.95442439"
                           z3="5.56463"
                           zFract="0.67250131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20137"
                           xFract="0.81470526"
                           y3="1.45087"
                           yFract="0.1641398"
                           z3="7.08273"
                           zFract="0.85596799"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64093"
                           xFract="0.63816959"
                           y3="3.00019"
                           yFract="0.33941744"
                           z3="0.01772"
                           zFract="0.00214151"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.25127"
                           xFract="0.82035054"
                           y3="4.60608"
                           yFract="0.52109496"
                           z3="1.35741"
                           zFract="0.16404685"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81422"
                           xFract="0.65777423"
                           y3="2.8350"
                           yFract="0.32072917"
                           z3="2.69463"
                           zFract="0.32565367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24504"
                           xFract="0.81964573"
                           y3="4.16337"
                           yFract="0.4710103"
                           z3="4.39211"
                           zFract="0.53079894"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84934"
                           xFract="0.66174742"
                           y3="2.85852"
                           yFract="0.32339003"
                           z3="5.84779"
                           zFract="0.70672199"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33786"
                           xFract="0.83014664"
                           y3="4.52368"
                           yFract="0.51177288"
                           z3="7.00014"
                           zFract="0.84598676"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65652"
                           xFract="0.63993332"
                           y3="6.15531"
                           yFract="0.69636242"
                           z3="0.22637"
                           zFract="0.02735746"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55677"
                           xFract="0.85491236"
                           y3="7.28751"
                           yFract="0.82445045"
                           z3="1.28716"
                           zFract="0.15555693"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60434"
                           xFract="0.63403009"
                           y3="5.86444"
                           yFract="0.66345572"
                           z3="2.57352"
                           zFract="0.31101719"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.1991"
                           xFract="0.81444845"
                           y3="7.17143"
                           yFract="0.81131809"
                           z3="3.81533"
                           zFract="0.46109344"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04495"
                           xFract="0.68387717"
                           y3="5.98048"
                           yFract="0.67658355"
                           z3="5.52688"
                           zFract="0.66793911"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.59902"
                           xFract="0.85969219"
                           y3="7.12169"
                           yFract="0.8056909"
                           z3="7.05438"
                           zFract="0.85254182"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s4;;;;s4;s7;s6s10;s12;;s8s14;s15;s5;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s10s16s18s28s30s33s34;s35;s32;s9;s20s22s38;s11s22s39;s5s34s36;s7s11;s20s25s26s38;s9s43;s20s22s26s28s38s40s43s44;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s49;s26s28s32s34s44s49;s3s17s41s50s51;s28s30s34s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07912"
                           xFract="0.008951"
                           y3="0.08694"
                           yFract="0.00983569"
                           z3="8.18935"
                           zFract="0.98970616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15244"
                           xFract="0.13037782"
                           y3="1.67365"
                           yFract="0.18934334"
                           z3="1.48964"
                           zFract="0.18002722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63579"
                           xFract="0.97698403"
                           y3="8.59443"
                           yFract="0.97230489"
                           z3="2.84707"
                           zFract="0.34407648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4616"
                           xFract="0.1653537"
                           y3="1.76486"
                           yFract="0.19966211"
                           z3="4.1703"
                           zFract="0.50399257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7408"
                           xFract="0.98886402"
                           y3="8.55504"
                           yFract="0.96784863"
                           z3="5.57548"
                           zFract="0.67381256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48062"
                           xFract="0.16750547"
                           y3="1.58397"
                           yFract="0.17919766"
                           z3="6.50906"
                           zFract="0.78663835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75953"
                           xFract="0.99098299"
                           y3="2.89344"
                           yFract="0.3273406"
                           z3="8.23805"
                           zFract="0.99559169"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61929"
                           xFract="0.18319349"
                           y3="4.40678"
                           yFract="0.49854775"
                           z3="1.44479"
                           zFract="0.17460697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67914"
                           xFract="0.98188831"
                           y3="3.28295"
                           yFract="0.37140664"
                           z3="2.93294"
                           zFract="0.35445411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64226"
                           xFract="0.18579213"
                           y3="4.2941"
                           yFract="0.48580004"
                           z3="4.30773"
                           zFract="0.52060138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71909"
                           xFract="0.98640793"
                           y3="2.80834"
                           yFract="0.31771307"
                           z3="5.72053"
                           zFract="0.69134226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5661"
                           xFract="0.177176"
                           y3="4.20913"
                           yFract="0.47618722"
                           z3="6.60102"
                           zFract="0.79775197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22793"
                           xFract="0.02578617"
                           y3="5.80797"
                           yFract="0.65706715"
                           z3="8.15309"
                           zFract="0.98532403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64077"
                           xFract="0.18562356"
                           y3="7.42718"
                           yFract="0.84025159"
                           z3="1.01401"
                           zFract="0.12254598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.50535"
                           xFract="0.05717125"
                           y3="5.96343"
                           yFract="0.67465465"
                           z3="2.37665"
                           zFract="0.28722489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40574"
                           xFract="0.15903415"
                           y3="7.35832"
                           yFract="0.83246132"
                           z3="4.18226"
                           zFract="0.50543797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74146"
                           xFract="0.98893869"
                           y3="5.88767"
                           yFract="0.66608377"
                           z3="5.32914"
                           zFract="0.64404167"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56099"
                           xFract="0.17659789"
                           y3="7.45348"
                           yFract="0.84322696"
                           z3="6.71004"
                           zFract="0.81092735"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76106"
                           xFract="0.31236419"
                           y3="0.33953"
                           yFract="0.0384117"
                           z3="8.21385"
                           zFract="0.99266705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48985"
                           xFract="0.50794563"
                           y3="1.1395"
                           yFract="0.12891389"
                           z3="1.22301"
                           zFract="0.14780422"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.56728"
                           xFract="0.29044147"
                           y3="0.27688"
                           yFract="0.03132398"
                           z3="2.81948"
                           zFract="0.34074215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59333"
                           xFract="0.51965252"
                           y3="1.36935"
                           yFract="0.15491728"
                           z3="4.25886"
                           zFract="0.5146953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9257"
                           xFract="0.33099024"
                           y3="0.09694"
                           yFract="0.01096701"
                           z3="5.24842"
                           zFract="0.63428643"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49056"
                           xFract="0.50802595"
                           y3="1.01833"
                           yFract="0.11520569"
                           z3="6.76222"
                           zFract="0.81723345"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01756"
                           xFract="0.34138254"
                           y3="2.72646"
                           yFract="0.30844982"
                           z3="0.0267"
                           zFract="0.00322677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24034"
                           xFract="0.47971807"
                           y3="4.52994"
                           yFract="0.51248109"
                           z3="1.48578"
                           zFract="0.17956072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10659"
                           xFract="0.35145468"
                           y3="2.58733"
                           yFract="0.29270977"
                           z3="2.73335"
                           zFract="0.33033309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63417"
                           xFract="0.52427283"
                           y3="4.3103"
                           yFract="0.48763278"
                           z3="4.25013"
                           zFract="0.51364026"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.31264"
                           xFract="0.37476553"
                           y3="2.90792"
                           yFract="0.32897875"
                           z3="5.58928"
                           zFract="0.67548033"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.58696"
                           xFract="0.51893187"
                           y3="4.50842"
                           yFract="0.51004649"
                           z3="6.90734"
                           zFract="0.83477162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81778"
                           xFract="0.31878103"
                           y3="5.88156"
                           yFract="0.66539254"
                           z3="0.02237"
                           zFract="0.00270348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.09459"
                           xFract="0.46322908"
                           y3="7.7299"
                           yFract="0.8744989"
                           z3="1.51736"
                           zFract="0.18337726"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88162"
                           xFract="0.32600338"
                           y3="6.07444"
                           yFract="0.68721343"
                           z3="3.04135"
                           zFract="0.36755577"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44072"
                           xFract="0.50238745"
                           y3="7.58064"
                           yFract="0.85761282"
                           z3="4.06121"
                           zFract="0.49080874"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13074"
                           xFract="0.35418682"
                           y3="6.11317"
                           yFract="0.69159503"
                           z3="5.50672"
                           zFract="0.66550272"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.22872"
                           xFract="0.47840347"
                           y3="7.64423"
                           yFract="0.86480689"
                           z3="6.98741"
                           zFract="0.8444483"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04795"
                           xFract="0.68421657"
                           y3="8.71642"
                           yFract="0.98610587"
                           z3="0.04071"
                           zFract="0.00491992"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.47788"
                           xFract="0.84598738"
                           y3="1.61893"
                           yFract="0.18315276"
                           z3="1.40546"
                           zFract="0.16985382"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.18309"
                           xFract="0.69950522"
                           y3="0.10564"
                           yFract="0.01195126"
                           z3="2.65707"
                           zFract="0.32111444"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16662"
                           xFract="0.81077392"
                           y3="1.46025"
                           yFract="0.16520098"
                           z3="4.21591"
                           zFract="0.50950467"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16997"
                           xFract="0.69802093"
                           y3="8.43762"
                           yFract="0.95456467"
                           z3="5.56798"
                           zFract="0.67290616"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17945"
                           xFract="0.8122254"
                           y3="1.44009"
                           yFract="0.16292024"
                           z3="7.08873"
                           zFract="0.85669311"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62217"
                           xFract="0.63604723"
                           y3="3.0050"
                           yFract="0.3399616"
                           z3="0.02068"
                           zFract="0.00249924"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.25992"
                           xFract="0.82132913"
                           y3="4.62466"
                           yFract="0.52319695"
                           z3="1.3565"
                           zFract="0.16393687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80362"
                           xFract="0.65657503"
                           y3="2.8287"
                           yFract="0.32001644"
                           z3="2.68904"
                           zFract="0.32497811"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.22615"
                           xFract="0.81750867"
                           y3="4.17863"
                           yFract="0.47273669"
                           z3="4.40484"
                           zFract="0.5323374"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84879"
                           xFract="0.6616852"
                           y3="2.85846"
                           yFract="0.32338324"
                           z3="5.86655"
                           zFract="0.70898919"/>
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                           id="a48"
                           x3="7.33495"
                           xFract="0.82981743"
                           y3="4.52383"
                           yFract="0.51178985"
                           z3="7.00791"
                           zFract="0.84692578"/>
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                           id="a49"
                           x3="5.63778"
                           xFract="0.63781322"
                           y3="6.16445"
                           yFract="0.69739644"
                           z3="0.24415"
                           zFract="0.02950622"/>
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                           id="a50"
                           x3="7.57057"
                           xFract="0.85647358"
                           y3="7.27958"
                           yFract="0.82355331"
                           z3="1.28956"
                           zFract="0.15584698"/>
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                           id="a51"
                           x3="5.59572"
                           xFract="0.63305489"
                           y3="5.86169"
                           yFract="0.6631446"
                           z3="2.55976"
                           zFract="0.30935425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.18757"
                           xFract="0.81314404"
                           y3="7.16418"
                           yFract="0.81049788"
                           z3="3.81545"
                           zFract="0.46110795"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05113"
                           xFract="0.68457633"
                           y3="5.99717"
                           yFract="0.67847172"
                           z3="5.53565"
                           zFract="0.66899899"/>
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                           id="a54"
                           x3="7.61657"
                           xFract="0.86167766"
                           y3="7.08783"
                           yFract="0.80186025"
                           z3="7.06297"
                           zFract="0.85357994"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;;;s4;s7;s6s10;s12;;s8s14;s15;s5;s13s16;s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s10s16s18s28s30s33s34;s18s35;s32;s9;s20s22s38;s11s22s39;s5s34s36;s7s11;s20s25s26;s9s43;s20s22s26s28s38s40s43s44;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0908"
                           xFract="0.01027238"
                           y3="0.08837"
                           yFract="0.00999747"
                           z3="8.19343"
                           zFract="0.99019924"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15835"
                           xFract="0.13104643"
                           y3="1.69544"
                           yFract="0.19180849"
                           z3="1.47995"
                           zFract="0.17885615"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62094"
                           xFract="0.97530402"
                           y3="8.58159"
                           yFract="0.97085228"
                           z3="2.84845"
                           zFract="0.34424326"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45819"
                           xFract="0.16496792"
                           y3="1.77417"
                           yFract="0.20071537"
                           z3="4.17396"
                           zFract="0.5044349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73505"
                           xFract="0.98821351"
                           y3="8.54341"
                           yFract="0.9665329"
                           z3="5.58734"
                           zFract="0.67524587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48587"
                           xFract="0.16809942"
                           y3="1.59932"
                           yFract="0.18093424"
                           z3="6.48901"
                           zFract="0.78421525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74587"
                           xFract="0.9894376"
                           y3="2.89218"
                           yFract="0.32719805"
                           z3="8.23169"
                           zFract="0.99482307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65228"
                           xFract="0.18692571"
                           y3="4.40317"
                           yFract="0.49813935"
                           z3="1.45163"
                           zFract="0.1754336"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66439"
                           xFract="0.98021961"
                           y3="3.29944"
                           yFract="0.37327218"
                           z3="2.93372"
                           zFract="0.35454838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63803"
                           xFract="0.18531358"
                           y3="4.28578"
                           yFract="0.48485878"
                           z3="4.30723"
                           zFract="0.52054095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70135"
                           xFract="0.98440097"
                           y3="2.82411"
                           yFract="0.31949716"
                           z3="5.72851"
                           zFract="0.69230667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59148"
                           xFract="0.18004729"
                           y3="4.20844"
                           yFract="0.47610916"
                           z3="6.58774"
                           zFract="0.79614705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24044"
                           xFract="0.02720145"
                           y3="5.79455"
                           yFract="0.65554892"
                           z3="8.15658"
                           zFract="0.98574581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64083"
                           xFract="0.18563035"
                           y3="7.43495"
                           yFract="0.84113063"
                           z3="1.01318"
                           zFract="0.12244567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.53358"
                           xFract="0.06036496"
                           y3="5.9382"
                           yFract="0.67180033"
                           z3="2.35934"
                           zFract="0.28513293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4085"
                           xFract="0.1593464"
                           y3="7.3462"
                           yFract="0.83109016"
                           z3="4.1851"
                           zFract="0.5057812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73072"
                           xFract="0.98772365"
                           y3="5.87295"
                           yFract="0.66441847"
                           z3="5.31883"
                           zFract="0.64279568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56852"
                           xFract="0.17744978"
                           y3="7.46279"
                           yFract="0.84428022"
                           z3="6.7041"
                           zFract="0.81020949"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75781"
                           xFract="0.31199651"
                           y3="0.35569"
                           yFract="0.04023991"
                           z3="8.21765"
                           zFract="0.99312629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48914"
                           xFract="0.5078653"
                           y3="1.13682"
                           yFract="0.1286107"
                           z3="1.2316"
                           zFract="0.14884235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.55367"
                           xFract="0.28890175"
                           y3="0.30007"
                           yFract="0.03394751"
                           z3="2.81892"
                           zFract="0.34067447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59879"
                           xFract="0.52027022"
                           y3="1.3583"
                           yFract="0.15366717"
                           z3="4.26872"
                           zFract="0.51588691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9276"
                           xFract="0.33120519"
                           y3="0.10638"
                           yFract="0.01203498"
                           z3="5.24968"
                           zFract="0.63443871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50345"
                           xFract="0.50948422"
                           y3="0.98758"
                           yFract="0.11172688"
                           z3="6.76544"
                           zFract="0.8176226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00768"
                           xFract="0.3402648"
                           y3="2.71414"
                           yFract="0.30705604"
                           z3="0.02214"
                           zFract="0.00267568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23958"
                           xFract="0.47963209"
                           y3="4.52751"
                           yFract="0.51220618"
                           z3="1.47327"
                           zFract="0.17804885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11419"
                           xFract="0.35231449"
                           y3="2.56653"
                           yFract="0.29035662"
                           z3="2.73296"
                           zFract="0.33028596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63952"
                           xFract="0.52487809"
                           y3="4.30092"
                           yFract="0.4865716"
                           z3="4.24781"
                           zFract="0.51335988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.32698"
                           xFract="0.37638784"
                           y3="2.89999"
                           yFract="0.32808161"
                           z3="5.60367"
                           zFract="0.6772194"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.59757"
                           xFract="0.5201322"
                           y3="4.51318"
                           yFract="0.510585"
                           z3="6.89185"
                           zFract="0.8328996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80245"
                           xFract="0.31704672"
                           y3="5.87585"
                           yFract="0.66474655"
                           z3="0.02386"
                           zFract="0.00288355"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.07844"
                           xFract="0.461402"
                           y3="7.73287"
                           yFract="0.8748349"
                           z3="1.51229"
                           zFract="0.18276453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87177"
                           xFract="0.32488903"
                           y3="6.08994"
                           yFract="0.68896698"
                           z3="3.04035"
                           zFract="0.36743491"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43834"
                           xFract="0.5021182"
                           y3="7.58905"
                           yFract="0.85856426"
                           z3="4.0545"
                           zFract="0.48999782"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14543"
                           xFract="0.35584873"
                           y3="6.11297"
                           yFract="0.69157241"
                           z3="5.51516"
                           zFract="0.66652272"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21234"
                           xFract="0.47655037"
                           y3="7.6621"
                           yFract="0.86682855"
                           z3="6.98691"
                           zFract="0.84438788"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05225"
                           xFract="0.68470303"
                           y3="8.71067"
                           yFract="0.98545536"
                           z3="0.03459"
                           zFract="0.0041803"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49123"
                           xFract="0.84749769"
                           y3="1.62341"
                           yFract="0.18365959"
                           z3="1.41127"
                           zFract="0.17055598"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20529"
                           xFract="0.70201675"
                           y3="0.09761"
                           yFract="0.01104281"
                           z3="2.62902"
                           zFract="0.31772452"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14575"
                           xFract="0.80841286"
                           y3="1.48303"
                           yFract="0.16777812"
                           z3="4.21464"
                           zFract="0.50935119"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18662"
                           xFract="0.69990458"
                           y3="8.44001"
                           yFract="0.95483505"
                           z3="5.57178"
                           zFract="0.6733654"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1585"
                           xFract="0.80985529"
                           y3="1.42897"
                           yFract="0.16166221"
                           z3="7.09411"
                           zFract="0.8573433"/>
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                           id="a43"
                           x3="5.6043"
                           xFract="0.63402556"
                           y3="3.00915"
                           yFract="0.3404311"
                           z3="0.02496"
                           zFract="0.00301649"/>
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                           id="a44"
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                           xFract="0.82237221"
                           y3="4.64269"
                           yFract="0.52523672"
                           z3="1.35536"
                           zFract="0.1637991"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7930"
                           xFract="0.65537357"
                           y3="2.82302"
                           yFract="0.31937385"
                           z3="2.68292"
                           zFract="0.32423849"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2062"
                           xFract="0.81525168"
                           y3="4.19507"
                           yFract="0.47459658"
                           z3="4.41718"
                           zFract="0.53382872"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84831"
                           xFract="0.6616309"
                           y3="2.85827"
                           yFract="0.32336175"
                           z3="5.88402"
                           zFract="0.71110049"/>
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                           id="a48"
                           x3="7.33166"
                           xFract="0.82944522"
                           y3="4.5238"
                           yFract="0.51178646"
                           z3="7.01593"
                           zFract="0.84789502"/>
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                           id="a49"
                           x3="5.61894"
                           xFract="0.63568182"
                           y3="6.17356"
                           yFract="0.69842708"
                           z3="0.26025"
                           zFract="0.03145195"/>
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                           id="a50"
                           x3="7.58388"
                           xFract="0.85797937"
                           y3="7.27085"
                           yFract="0.82256567"
                           z3="1.29164"
                           zFract="0.15609835"/>
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                           id="a51"
                           x3="5.58818"
                           xFract="0.63220188"
                           y3="5.86049"
                           yFract="0.66300885"
                           z3="2.54834"
                           zFract="0.30797411"/>
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                           id="a52"
                           x3="7.17655"
                           xFract="0.81189732"
                           y3="7.1554"
                           yFract="0.80950458"
                           z3="3.81609"
                           zFract="0.46118529"/>
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                           id="a53"
                           x3="6.05594"
                           xFract="0.68512049"
                           y3="6.01372"
                           yFract="0.68034406"
                           z3="5.54466"
                           zFract="0.67008788"/>
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                           id="a54"
                           x3="7.63242"
                           xFract="0.8634708"
                           y3="7.05498"
                           yFract="0.79814387"
                           z3="7.07161"
                           zFract="0.85462411"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.1022"
                           xFract="0.01156209"
                           y3="0.09017"
                           yFract="0.01020111"
                           z3="8.19724"
                           zFract="0.99065969"/>
                     <atom elementType="Cu"
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                           xFract="0.1317569"
                           y3="1.71676"
                           yFract="0.19422046"
                           z3="1.47089"
                           zFract="0.17776123"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60873"
                           xFract="0.97392268"
                           y3="8.57133"
                           yFract="0.96969155"
                           z3="2.84975"
                           zFract="0.34440036"/>
                     <atom elementType="Cu"
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                           x3="1.45295"
                           xFract="0.16437511"
                           y3="1.78353"
                           yFract="0.20177428"
                           z3="4.17747"
                           zFract="0.50485909"/>
                     <atom elementType="Cu"
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                           x3="8.72823"
                           xFract="0.98744195"
                           y3="8.53396"
                           yFract="0.9654638"
                           z3="5.59799"
                           zFract="0.67653296"/>
                     <atom elementType="Cu"
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                           x3="1.49206"
                           xFract="0.1687997"
                           y3="1.61294"
                           yFract="0.1824751"
                           z3="6.47189"
                           zFract="0.78214625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73305"
                           xFract="0.98798725"
                           y3="2.89265"
                           yFract="0.32725123"
                           z3="8.22459"
                           zFract="0.99396501"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68655"
                           xFract="0.19080274"
                           y3="4.39572"
                           yFract="0.49729651"
                           z3="1.4574"
                           zFract="0.17613092"/>
                     <atom elementType="Cu"
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                           x3="8.65052"
                           xFract="0.97865047"
                           y3="3.31501"
                           yFract="0.37503365"
                           z3="2.93354"
                           zFract="0.35452662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63401"
                           xFract="0.18485879"
                           y3="4.27797"
                           yFract="0.48397522"
                           z3="4.30509"
                           zFract="0.52028233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6815"
                           xFract="0.9821553"
                           y3="2.84098"
                           yFract="0.3214057"
                           z3="5.73496"
                           zFract="0.69308617"/>
                     <atom elementType="Cu"
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                           x3="1.61677"
                           xFract="0.18290839"
                           y3="4.20886"
                           yFract="0.47615667"
                           z3="6.57697"
                           zFract="0.79484546"/>
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                           x3="0.25418"
                           xFract="0.02875589"
                           y3="5.77958"
                           yFract="0.65385534"
                           z3="8.16058"
                           zFract="0.98622922"/>
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                           xFract="0.18552287"
                           y3="7.44466"
                           yFract="0.84222914"
                           z3="1.01419"
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                           xFract="0.06313783"
                           y3="5.91449"
                           yFract="0.66911797"
                           z3="2.34524"
                           zFract="0.2834289"/>
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                           y3="7.33484"
                           yFract="0.82980498"
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                           y3="5.85769"
                           yFract="0.66269208"
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                           y3="7.47143"
                           yFract="0.84525768"
                           z3="6.69938"
                           zFract="0.80963906"/>
                     <atom elementType="Cu"
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                           xFract="0.31145461"
                           y3="0.37105"
                           yFract="0.04197762"
                           z3="8.22113"
                           zFract="0.99354686"/>
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                           xFract="0.5078472"
                           y3="1.13631"
                           yFract="0.128553"
                           z3="1.24114"
                           zFract="0.14999529"/>
                     <atom elementType="Cu"
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                           x3="2.54093"
                           xFract="0.28746045"
                           y3="0.32079"
                           yFract="0.03629161"
                           z3="2.81762"
                           zFract="0.34051736"/>
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                           xFract="0.52100898"
                           y3="1.34709"
                           yFract="0.15239896"
                           z3="4.27752"
                           zFract="0.51695041"/>
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                           x3="2.92816"
                           xFract="0.33126854"
                           y3="0.11517"
                           yFract="0.01302941"
                           z3="5.25161"
                           zFract="0.63467195"/>
                     <atom elementType="Cu"
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                           xFract="0.51105562"
                           y3="0.96038"
                           yFract="0.10864969"
                           z3="6.76901"
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                           xFract="0.33915271"
                           y3="2.70328"
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                           z3="0.01723"
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                           xFract="0.47937528"
                           y3="4.52308"
                           yFract="0.511705"
                           z3="1.46001"
                           zFract="0.17644635"/>
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                           xFract="0.3532614"
                           y3="2.54823"
                           yFract="0.28828631"
                           z3="2.73205"
                           zFract="0.33017599"/>
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                           xFract="0.52542112"
                           y3="4.29256"
                           yFract="0.48562582"
                           z3="4.24493"
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                           xFract="0.37794227"
                           y3="2.89161"
                           yFract="0.32713357"
                           z3="5.61797"
                           zFract="0.6789476"/>
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                           xFract="0.52114587"
                           y3="4.51984"
                           yFract="0.51133845"
                           z3="6.87688"
                           zFract="0.83109044"/>
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                           xFract="0.31556582"
                           y3="5.86895"
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                           zFract="0.00280741"/>
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                           y3="7.73413"
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                           yFract="0.69053499"
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s10s12s16s18s28s30s33s34;s18s35;s32;s9;s20s22s38;s9s11s22s39;s5s34s36;s7s11s24;s20s25s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1131"
                           xFract="0.01279523"
                           y3="0.09239"
                           yFract="0.01045226"
                           z3="8.20068"
                           zFract="0.99107542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1711"
                           xFract="0.13248886"
                           y3="1.73745"
                           yFract="0.19656116"
                           z3="1.46258"
                           zFract="0.17675694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59941"
                           xFract="0.97286829"
                           y3="8.56374"
                           yFract="0.96883287"
                           z3="2.8511"
                           zFract="0.34456352"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44587"
                           xFract="0.16357414"
                           y3="1.79293"
                           yFract="0.20283772"
                           z3="4.18072"
                           zFract="0.50525186"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72042"
                           xFract="0.98655839"
                           y3="8.52674"
                           yFract="0.96464699"
                           z3="5.60731"
                           zFract="0.67765931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49886"
                           xFract="0.169569"
                           y3="1.62477"
                           yFract="0.18381345"
                           z3="6.45791"
                           zFract="0.78045673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72122"
                           xFract="0.9866489"
                           y3="2.89484"
                           yFract="0.32749899"
                           z3="8.21677"
                           zFract="0.99301994"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72178"
                           xFract="0.19478838"
                           y3="4.38424"
                           yFract="0.49599776"
                           z3="1.46207"
                           zFract="0.1766953"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.63763"
                           xFract="0.9771922"
                           y3="3.32955"
                           yFract="0.37667859"
                           z3="2.9325"
                           zFract="0.35440094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6303"
                           xFract="0.18443907"
                           y3="4.27079"
                           yFract="0.48316293"
                           z3="4.30129"
                           zFract="0.51982309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65996"
                           xFract="0.97971843"
                           y3="2.85868"
                           yFract="0.32340813"
                           z3="5.73993"
                           zFract="0.69368681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6416"
                           xFract="0.18571746"
                           y3="4.21036"
                           yFract="0.47632637"
                           z3="6.56884"
                           zFract="0.79386293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26911"
                           xFract="0.03044495"
                           y3="5.76316"
                           yFract="0.65199771"
                           z3="8.16505"
                           zFract="0.98676943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63795"
                           xFract="0.18530453"
                           y3="7.45611"
                           yFract="0.8435245"
                           z3="1.01697"
                           zFract="0.12290371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.57846"
                           xFract="0.06544233"
                           y3="5.89273"
                           yFract="0.66665622"
                           z3="2.33454"
                           zFract="0.28213578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41249"
                           xFract="0.15979779"
                           y3="7.32449"
                           yFract="0.82863407"
                           z3="4.1914"
                           zFract="0.50654257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.71139"
                           xFract="0.98553681"
                           y3="5.8421"
                           yFract="0.66092835"
                           z3="5.29892"
                           zFract="0.6403895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58426"
                           xFract="0.17923047"
                           y3="7.47926"
                           yFract="0.8461435"
                           z3="6.69596"
                           zFract="0.80922574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.74672"
                           xFract="0.31074188"
                           y3="0.38537"
                           yFract="0.04359767"
                           z3="8.22425"
                           zFract="0.99392392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48945"
                           xFract="0.50790037"
                           y3="1.13782"
                           yFract="0.12872383"
                           z3="1.25141"
                           zFract="0.15123645"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.52914"
                           xFract="0.28612662"
                           y3="0.33853"
                           yFract="0.03829857"
                           z3="2.81563"
                           zFract="0.34027687"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61292"
                           xFract="0.52186878"
                           y3="1.33588"
                           yFract="0.15113075"
                           z3="4.28513"
                           zFract="0.5178701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92729"
                           xFract="0.33117012"
                           y3="0.12316"
                           yFract="0.01393333"
                           z3="5.25405"
                           zFract="0.63496683"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53213"
                           xFract="0.51272885"
                           y3="0.93753"
                           yFract="0.10606463"
                           z3="6.77284"
                           zFract="0.81851691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98826"
                           xFract="0.33806777"
                           y3="2.69412"
                           yFract="0.30479113"
                           z3="0.0120"
                           zFract="0.00145023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23357"
                           xFract="0.47895216"
                           y3="4.51673"
                           yFract="0.51098661"
                           z3="1.44627"
                           zFract="0.17478583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13169"
                           xFract="0.35429429"
                           y3="2.53281"
                           yFract="0.28654181"
                           z3="2.73071"
                           zFract="0.33001404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64845"
                           xFract="0.52588836"
                           y3="4.28529"
                           yFract="0.48480335"
                           z3="4.24155"
                           zFract="0.51260334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35382"
                           xFract="0.3794243"
                           y3="2.88283"
                           yFract="0.32614027"
                           z3="5.63193"
                           zFract="0.6806347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.61376"
                           xFract="0.52196381"
                           y3="4.5284"
                           yFract="0.51230686"
                           z3="6.86271"
                           zFract="0.82937795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77866"
                           xFract="0.31435531"
                           y3="5.86108"
                           yFract="0.66307559"
                           z3="0.02044"
                           zFract="0.00247023"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.04817"
                           xFract="0.45797749"
                           y3="7.73375"
                           yFract="0.87493446"
                           z3="1.50207"
                           zFract="0.18152942"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85683"
                           xFract="0.32319884"
                           y3="6.11577"
                           yFract="0.69188918"
                           z3="3.03357"
                           zFract="0.36661553"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43676"
                           xFract="0.50193945"
                           y3="7.60539"
                           yFract="0.86041284"
                           z3="4.04001"
                           zFract="0.48824666"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17433"
                           xFract="0.35911824"
                           y3="6.10825"
                           yFract="0.69103843"
                           z3="5.53153"
                           zFract="0.66850108"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.18064"
                           xFract="0.47296409"
                           y3="7.68816"
                           yFract="0.86977677"
                           z3="6.98755"
                           zFract="0.84446522"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06122"
                           xFract="0.68571783"
                           y3="8.69507"
                           yFract="0.9836905"
                           z3="0.02415"
                           zFract="0.0029186"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51646"
                           xFract="0.85035201"
                           y3="1.63153"
                           yFract="0.18457822"
                           z3="1.42284"
                           zFract="0.17195425"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.24311"
                           xFract="0.7062954"
                           y3="0.07913"
                           yFract="0.00895213"
                           z3="2.57284"
                           zFract="0.31093501"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10918"
                           xFract="0.80427562"
                           y3="1.52931"
                           yFract="0.17301387"
                           z3="4.21453"
                           zFract="0.50933789"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21871"
                           xFract="0.70353498"
                           y3="8.44772"
                           yFract="0.9557073"
                           z3="5.58051"
                           zFract="0.67442045"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12135"
                           xFract="0.80565244"
                           y3="1.4067"
                           yFract="0.15914276"
                           z3="7.10278"
                           zFract="0.85839109"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57214"
                           xFract="0.63038724"
                           y3="3.01515"
                           yFract="0.34110989"
                           z3="0.03725"
                           zFract="0.00450177"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28854"
                           xFract="0.82456697"
                           y3="4.67616"
                           yFract="0.52902325"
                           z3="1.3524"
                           zFract="0.16344137"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77226"
                           xFract="0.65302721"
                           y3="2.8139"
                           yFract="0.31834208"
                           z3="2.66914"
                           zFract="0.32257313"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.16411"
                           xFract="0.81048996"
                           y3="4.23002"
                           yFract="0.47855054"
                           z3="4.43959"
                           zFract="0.53653703"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84765"
                           xFract="0.66155623"
                           y3="2.85724"
                           yFract="0.32324522"
                           z3="5.91395"
                           zFract="0.71471762"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.32381"
                           xFract="0.82855714"
                           y3="4.52329"
                           yFract="0.51172876"
                           z3="7.03247"
                           zFract="0.84989393"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.58197"
                           xFract="0.63149933"
                           y3="6.19157"
                           yFract="0.70046458"
                           z3="0.28588"
                           zFract="0.03454941"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60846"
                           xFract="0.86076016"
                           y3="7.25104"
                           yFract="0.82032452"
                           z3="1.29426"
                           zFract="0.15641499"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57649"
                           xFract="0.63087936"
                           y3="5.86275"
                           yFract="0.66326452"
                           z3="2.5338"
                           zFract="0.30621691"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15642"
                           xFract="0.80961997"
                           y3="7.1337"
                           yFract="0.80704962"
                           z3="3.81864"
                           zFract="0.46149347"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06076"
                           xFract="0.68566579"
                           y3="6.04546"
                           yFract="0.68393487"
                           z3="5.5632"
                           zFract="0.67232849"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.65803"
                           xFract="0.86636811"
                           y3="6.99475"
                           yFract="0.79132993"
                           z3="7.08859"
                           zFract="0.85667619"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s35;s32;s9;s20s22s38;s9s11s22s39;s5s34s36;s7s11s24;s20s25s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12331"
                           xFract="0.0139503"
                           y3="0.09505"
                           yFract="0.01075319"
                           z3="8.20367"
                           zFract="0.99143677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17761"
                           xFract="0.13322535"
                           y3="1.75738"
                           yFract="0.19881588"
                           z3="1.45509"
                           zFract="0.17585175"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59312"
                           xFract="0.97215669"
                           y3="8.55884"
                           yFract="0.96827853"
                           z3="2.85262"
                           zFract="0.34474721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43701"
                           xFract="0.16257179"
                           y3="1.80236"
                           yFract="0.20390456"
                           z3="4.18355"
                           zFract="0.50559387"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71177"
                           xFract="0.9855798"
                           y3="8.5217"
                           yFract="0.96407681"
                           z3="5.61524"
                           zFract="0.67861767"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50593"
                           xFract="0.17036884"
                           y3="1.63483"
                           yFract="0.18495156"
                           z3="6.4472"
                           zFract="0.77916239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71047"
                           xFract="0.98543273"
                           y3="2.89865"
                           yFract="0.32793002"
                           z3="8.20832"
                           zFract="0.99199874"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75762"
                           xFract="0.19884303"
                           y3="4.36875"
                           yFract="0.49424534"
                           z3="1.46568"
                           zFract="0.17713158"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62573"
                           xFract="0.97584593"
                           y3="3.34304"
                           yFract="0.37820474"
                           z3="2.93073"
                           zFract="0.35418703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62701"
                           xFract="0.18406687"
                           y3="4.26432"
                           yFract="0.48243097"
                           z3="4.29586"
                           zFract="0.51916686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63718"
                           xFract="0.97714129"
                           y3="2.87691"
                           yFract="0.32547053"
                           z3="5.74349"
                           zFract="0.69411704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66566"
                           xFract="0.18843942"
                           y3="4.21288"
                           yFract="0.47661146"
                           z3="6.56337"
                           zFract="0.79320187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28517"
                           xFract="0.03226185"
                           y3="5.74538"
                           yFract="0.64998622"
                           z3="8.16992"
                           zFract="0.98735799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63511"
                           xFract="0.18498323"
                           y3="7.46903"
                           yFract="0.84498616"
                           z3="1.02141"
                           zFract="0.12344029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.59446"
                           xFract="0.06725244"
                           y3="5.87316"
                           yFract="0.66444223"
                           z3="2.3273"
                           zFract="0.2812608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41341"
                           xFract="0.15990187"
                           y3="7.31533"
                           yFract="0.82759778"
                           z3="4.19499"
                           zFract="0.50697643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.70318"
                           xFract="0.984608"
                           y3="5.82638"
                           yFract="0.65914991"
                           z3="5.2895"
                           zFract="0.63925107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5923"
                           xFract="0.18014005"
                           y3="7.48618"
                           yFract="0.84692638"
                           z3="6.69386"
                           zFract="0.80897195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.7390"
                           xFract="0.3098685"
                           y3="0.3985"
                           yFract="0.04508309"
                           z3="8.22695"
                           zFract="0.99425022"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49057"
                           xFract="0.50802708"
                           y3="1.14112"
                           yFract="0.12909717"
                           z3="1.26218"
                           zFract="0.15253803"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.51831"
                           xFract="0.2849014"
                           y3="0.35291"
                           yFract="0.03992541"
                           z3="2.81301"
                           zFract="0.33996023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62153"
                           xFract="0.52284285"
                           y3="1.32482"
                           yFract="0.14987951"
                           z3="4.29145"
                           zFract="0.51863389"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92497"
                           xFract="0.33090765"
                           y3="0.13028"
                           yFract="0.01473883"
                           z3="5.25687"
                           zFract="0.63530764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54769"
                           xFract="0.51448918"
                           y3="0.91959"
                           yFract="0.10403504"
                           z3="6.77683"
                           zFract="0.81899911"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97911"
                           xFract="0.33703262"
                           y3="2.68685"
                           yFract="0.30396866"
                           z3="0.00647"
                           zFract="0.00078192"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22853"
                           xFract="0.47838198"
                           y3="4.50864"
                           yFract="0.51007138"
                           z3="1.43229"
                           zFract="0.17309631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14153"
                           xFract="0.35540751"
                           y3="2.52055"
                           yFract="0.28515482"
                           z3="2.72904"
                           zFract="0.32981222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65185"
                           xFract="0.52627301"
                           y3="4.27917"
                           yFract="0.48411098"
                           z3="4.23773"
                           zFract="0.51214168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3663"
                           xFract="0.38083619"
                           y3="2.87372"
                           yFract="0.32510964"
                           z3="5.64535"
                           zFract="0.68225655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.61924"
                           xFract="0.52258377"
                           y3="4.53877"
                           yFract="0.51348004"
                           z3="6.84953"
                           zFract="0.82778511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77041"
                           xFract="0.31342197"
                           y3="5.85253"
                           yFract="0.66210832"
                           z3="0.01554"
                           zFract="0.00187805"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.03428"
                           xFract="0.45640609"
                           y3="7.73187"
                           yFract="0.87472177"
                           z3="1.49706"
                           zFract="0.18092394"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85227"
                           xFract="0.32268296"
                           y3="6.12573"
                           yFract="0.69301597"
                           z3="3.02792"
                           zFract="0.36593271"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43757"
                           xFract="0.50203109"
                           y3="7.61321"
                           yFract="0.86129753"
                           z3="4.03244"
                           zFract="0.4873318"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.18822"
                           xFract="0.36068965"
                           y3="6.10389"
                           yFract="0.69054517"
                           z3="5.53905"
                           zFract="0.66940989"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1655"
                           xFract="0.47125127"
                           y3="7.69528"
                           yFract="0.87058227"
                           z3="6.98888"
                           zFract="0.84462596"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06571"
                           xFract="0.68622579"
                           y3="8.68507"
                           yFract="0.98255918"
                           z3="0.02028"
                           zFract="0.0024509"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52812"
                           xFract="0.85167113"
                           y3="1.63517"
                           yFract="0.18499002"
                           z3="1.4285"
                           zFract="0.17263827"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.25831"
                           xFract="0.70801501"
                           y3="0.06894"
                           yFract="0.00779932"
                           z3="2.54558"
                           zFract="0.30764056"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09378"
                           xFract="0.80253339"
                           y3="1.55209"
                           yFract="0.17559102"
                           z3="4.21546"
                           zFract="0.50945029"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23382"
                           xFract="0.70524441"
                           y3="8.45279"
                           yFract="0.95628088"
                           z3="5.58524"
                           zFract="0.67499208"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10586"
                           xFract="0.80390002"
                           y3="1.39601"
                           yFract="0.15793338"
                           z3="7.10604"
                           zFract="0.85878507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55815"
                           xFract="0.62880452"
                           y3="3.01696"
                           yFract="0.34131466"
                           z3="0.04504"
                           zFract="0.00544321"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2984"
                           xFract="0.82568245"
                           y3="4.6913"
                           yFract="0.53073606"
                           z3="1.35059"
                           zFract="0.16322263"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76237"
                           xFract="0.65190834"
                           y3="2.81057"
                           yFract="0.31796535"
                           z3="2.66154"
                           zFract="0.32165465"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1424"
                           xFract="0.80803386"
                           y3="4.2479"
                           yFract="0.48057334"
                           z3="4.44915"
                           zFract="0.53769239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84747"
                           xFract="0.66153587"
                           y3="2.85636"
                           yFract="0.32314567"
                           z3="5.92607"
                           zFract="0.71618235"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31918"
                           xFract="0.82803334"
                           y3="4.52288"
                           yFract="0.51168238"
                           z3="7.04088"
                           zFract="0.8509103"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.56425"
                           xFract="0.62949463"
                           y3="6.20038"
                           yFract="0.70146127"
                           z3="0.29488"
                           zFract="0.03563708"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61956"
                           xFract="0.86201592"
                           y3="7.2400"
                           yFract="0.81907555"
                           z3="1.29457"
                           zFract="0.15645245"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57221"
                           xFract="0.63039516"
                           y3="5.86597"
                           yFract="0.66362881"
                           z3="2.53094"
                           zFract="0.30587127"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14748"
                           xFract="0.80860857"
                           y3="7.12112"
                           yFract="0.80562642"
                           z3="3.82032"
                           zFract="0.4616965"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06055"
                           xFract="0.68564203"
                           y3="6.06033"
                           yFract="0.68561714"
                           z3="5.57265"
                           zFract="0.67347055"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.6676"
                           xFract="0.86745078"
                           y3="6.96822"
                           yFract="0.78832854"
                           z3="7.09681"
                           zFract="0.8576696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s35;s32;s9;s20s38;s9s11s22s39;s5s34s36;s7s11s24;s20s25s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1327"
                           xFract="0.01501261"
                           y3="0.09817"
                           yFract="0.01110617"
                           z3="8.20614"
                           zFract="0.99173528"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18401"
                           xFract="0.1339494"
                           y3="1.77647"
                           yFract="0.20097557"
                           z3="1.44848"
                           zFract="0.17505291"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58989"
                           xFract="0.97179128"
                           y3="8.55654"
                           yFract="0.96801832"
                           z3="2.85442"
                           zFract="0.34496475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42645"
                           xFract="0.16137711"
                           y3="1.81178"
                           yFract="0.20497026"
                           z3="4.18587"
                           zFract="0.50587425"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70244"
                           xFract="0.98452428"
                           y3="8.51876"
                           yFract="0.9637442"
                           z3="5.62177"
                           zFract="0.67940684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51289"
                           xFract="0.17115624"
                           y3="1.64325"
                           yFract="0.18590413"
                           z3="6.43974"
                           zFract="0.77826083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70088"
                           xFract="0.98434779"
                           y3="2.90396"
                           yFract="0.32853075"
                           z3="8.1993"
                           zFract="0.99090864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79366"
                           xFract="0.20292031"
                           y3="4.34951"
                           yFract="0.49206868"
                           z3="1.46838"
                           zFract="0.17745788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61483"
                           xFract="0.97461279"
                           y3="3.35545"
                           yFract="0.37960871"
                           z3="2.92834"
                           zFract="0.35389819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62419"
                           xFract="0.18374783"
                           y3="4.25861"
                           yFract="0.48178499"
                           z3="4.28891"
                           zFract="0.51832693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61366"
                           xFract="0.97448042"
                           y3="2.8954"
                           yFract="0.32756234"
                           z3="5.74575"
                           zFract="0.69439017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68874"
                           xFract="0.1910505"
                           y3="4.21635"
                           yFract="0.47700403"
                           z3="6.56046"
                           zFract="0.79285018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30227"
                           xFract="0.0341964"
                           y3="5.72638"
                           yFract="0.64783672"
                           z3="8.17511"
                           zFract="0.98798521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63143"
                           xFract="0.18456691"
                           y3="7.48307"
                           yFract="0.84657454"
                           z3="1.02738"
                           zFract="0.12416178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.60613"
                           xFract="0.06857269"
                           y3="5.85581"
                           yFract="0.66247939"
                           z3="2.32338"
                           zFract="0.28078706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41347"
                           xFract="0.15990866"
                           y3="7.30747"
                           yFract="0.82670856"
                           z3="4.19897"
                           zFract="0.50745742"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.69613"
                           xFract="0.98381042"
                           y3="5.81072"
                           yFract="0.65737827"
                           z3="5.28055"
                           zFract="0.63816943"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60032"
                           xFract="0.18104737"
                           y3="7.49213"
                           yFract="0.84759951"
                           z3="6.69307"
                           zFract="0.80887648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.73005"
                           xFract="0.30885597"
                           y3="0.41027"
                           yFract="0.04641466"
                           z3="8.22922"
                           zFract="0.99452456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49234"
                           xFract="0.50822733"
                           y3="1.14594"
                           yFract="0.12964246"
                           z3="1.27323"
                           zFract="0.15387345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.50843"
                           xFract="0.28378366"
                           y3="0.36369"
                           yFract="0.04114497"
                           z3="2.80988"
                           zFract="0.33958196"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63106"
                           xFract="0.52392099"
                           y3="1.3140"
                           yFract="0.14865542"
                           z3="4.29648"
                           zFract="0.51924178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92126"
                           xFract="0.33048793"
                           y3="0.13648"
                           yFract="0.01544025"
                           z3="5.25992"
                           zFract="0.63567624"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5639"
                           xFract="0.51632305"
                           y3="0.90689"
                           yFract="0.10259826"
                           z3="6.78094"
                           zFract="0.81949582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97056"
                           xFract="0.33606534"
                           y3="2.6816"
                           yFract="0.30337472"
                           z3="0.00065"
                           zFract="0.00007855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22241"
                           xFract="0.47768961"
                           y3="4.49905"
                           yFract="0.50898644"
                           z3="1.4183"
                           zFract="0.17140557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15202"
                           xFract="0.35659427"
                           y3="2.51161"
                           yFract="0.28414342"
                           z3="2.72719"
                           zFract="0.32958864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65442"
                           xFract="0.52656376"
                           y3="4.2742"
                           yFract="0.48354871"
                           z3="4.23354"
                           zFract="0.51163531"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37817"
                           xFract="0.38217907"
                           y3="2.86433"
                           yFract="0.32404733"
                           z3="5.65808"
                           zFract="0.683795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62305"
                           xFract="0.52301481"
                           y3="4.55078"
                           yFract="0.51483876"
                           z3="6.83755"
                           zFract="0.8263373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76454"
                           xFract="0.31275789"
                           y3="5.8436"
                           yFract="0.66109805"
                           z3="0.00866"
                           zFract="0.00104659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.02133"
                           xFract="0.45494103"
                           y3="7.72868"
                           yFract="0.87436088"
                           z3="1.49217"
                           zFract="0.18033297"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84984"
                           xFract="0.32240805"
                           y3="6.13359"
                           yFract="0.69390519"
                           z3="3.02088"
                           zFract="0.36508191"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43939"
                           xFract="0.50223699"
                           y3="7.62075"
                           yFract="0.86215055"
                           z3="4.02478"
                           zFract="0.48640607"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.20154"
                           xFract="0.36219656"
                           y3="6.09836"
                           yFract="0.68991955"
                           z3="5.5459"
                           zFract="0.67023773"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.15088"
                           xFract="0.46959728"
                           y3="7.69807"
                           yFract="0.87089791"
                           z3="6.99097"
                           zFract="0.84487854"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07008"
                           xFract="0.68672018"
                           y3="8.67358"
                           yFract="0.98125929"
                           z3="0.01752"
                           zFract="0.00211734"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53905"
                           xFract="0.85290766"
                           y3="1.63856"
                           yFract="0.18537354"
                           z3="1.4340"
                           zFract="0.17330296"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.27092"
                           xFract="0.7094416"
                           y3="0.0583"
                           yFract="0.00659559"
                           z3="2.51935"
                           zFract="0.30447059"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08039"
                           xFract="0.80101855"
                           y3="1.57423"
                           yFract="0.17809576"
                           z3="4.21684"
                           zFract="0.50961706"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24815"
                           xFract="0.70686559"
                           y3="8.45849"
                           yFract="0.95692573"
                           z3="5.59007"
                           zFract="0.6755758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09277"
                           xFract="0.80241912"
                           y3="1.38591"
                           yFract="0.15679074"
                           z3="7.10862"
                           zFract="0.85909687"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54569"
                           xFract="0.6273949"
                           y3="3.0180"
                           yFract="0.34143232"
                           z3="0.0537"
                           zFract="0.0064898"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30814"
                           xFract="0.82678436"
                           y3="4.70527"
                           yFract="0.53231652"
                           z3="1.34856"
                           zFract="0.1629773"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75294"
                           xFract="0.6508415"
                           y3="2.80812"
                           yFract="0.31768818"
                           z3="2.65354"
                           zFract="0.32068783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.12048"
                           xFract="0.80555401"
                           y3="4.26567"
                           yFract="0.4825837"
                           z3="4.45736"
                           zFract="0.53868459"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84738"
                           xFract="0.66152569"
                           y3="2.85524"
                           yFract="0.32301896"
                           z3="5.93623"
                           zFract="0.71741022"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31402"
                           xFract="0.82744957"
                           y3="4.52242"
                           yFract="0.51163034"
                           z3="7.04934"
                           zFract="0.85193272"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.54726"
                           xFract="0.62757252"
                           y3="6.20898"
                           yFract="0.70243421"
                           z3="0.30118"
                           zFract="0.03639846"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62983"
                           xFract="0.86317779"
                           y3="7.22829"
                           yFract="0.81775077"
                           z3="1.29415"
                           zFract="0.1564017"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.56881"
                           xFract="0.63001051"
                           y3="5.87035"
                           yFract="0.66412433"
                           z3="2.53097"
                           zFract="0.3058749"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.13942"
                           xFract="0.80769673"
                           y3="7.10769"
                           yFract="0.80410705"
                           z3="3.82213"
                           zFract="0.46191524"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0585"
                           xFract="0.68541011"
                           y3="6.07442"
                           yFract="0.68721117"
                           z3="5.58221"
                           zFract="0.6746259"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67507"
                           xFract="0.86829588"
                           y3="6.94443"
                           yFract="0.78563713"
                           z3="7.10479"
                           zFract="0.85863401"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s2s8s20;s8s25;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s28;s28s29;s8s14s26;s14;s8s10s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s35;;s9;s20s38;s9s11s22s39;s5s34s36;s7s11s24;s20s25s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14112"
                           xFract="0.01596519"
                           y3="0.10177"
                           yFract="0.01151344"
                           z3="8.20806"
                           zFract="0.99196731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19015"
                           xFract="0.13464403"
                           y3="1.7947"
                           yFract="0.20303797"
                           z3="1.44278"
                           zFract="0.17436405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58963"
                           xFract="0.97176186"
                           y3="8.5567"
                           yFract="0.96803643"
                           z3="2.85657"
                           zFract="0.34522458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41432"
                           xFract="0.16000482"
                           y3="1.82115"
                           yFract="0.20603031"
                           z3="4.18755"
                           zFract="0.50607729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69261"
                           xFract="0.98341219"
                           y3="8.51779"
                           yFract="0.96363446"
                           z3="5.62694"
                           zFract="0.68003165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51937"
                           xFract="0.17188934"
                           y3="1.65015"
                           yFract="0.18668474"
                           z3="6.43548"
                           zFract="0.777746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69249"
                           xFract="0.98339862"
                           y3="2.91063"
                           yFract="0.32928534"
                           z3="8.18983"
                           zFract="0.98976417"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82943"
                           xFract="0.20696704"
                           y3="4.32694"
                           yFract="0.4895153"
                           z3="1.47037"
                           zFract="0.17769838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.6049"
                           xFract="0.97348939"
                           y3="3.36682"
                           yFract="0.38089502"
                           z3="2.92549"
                           zFract="0.35355376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62191"
                           xFract="0.18348989"
                           y3="4.2537"
                           yFract="0.48122951"
                           z3="4.28056"
                           zFract="0.51731781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.58986"
                           xFract="0.97178788"
                           y3="2.9139"
                           yFract="0.32965528"
                           z3="5.7468"
                           zFract="0.69451707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71064"
                           xFract="0.19352809"
                           y3="4.22068"
                           yFract="0.47749389"
                           z3="6.55994"
                           zFract="0.79278734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32027"
                           xFract="0.03623278"
                           y3="5.70633"
                           yFract="0.64556842"
                           z3="8.18057"
                           zFract="0.98864507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62699"
                           xFract="0.1840646"
                           y3="7.49783"
                           yFract="0.84824436"
                           z3="1.03476"
                           zFract="0.12505368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.61365"
                           xFract="0.06942344"
                           y3="5.84056"
                           yFract="0.66075413"
                           z3="2.32256"
                           zFract="0.28068796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41266"
                           xFract="0.15981702"
                           y3="7.30095"
                           yFract="0.82597094"
                           z3="4.20336"
                           zFract="0.50798797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.69032"
                           xFract="0.98315312"
                           y3="5.79525"
                           yFract="0.65562812"
                           z3="5.27213"
                           zFract="0.63715185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6082"
                           xFract="0.18193885"
                           y3="7.49708"
                           yFract="0.84815952"
                           z3="6.69354"
                           zFract="0.80893328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.72007"
                           xFract="0.30772691"
                           y3="0.4206"
                           yFract="0.04758331"
                           z3="8.23104"
                           zFract="0.99474451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49472"
                           xFract="0.50849658"
                           y3="1.15195"
                           yFract="0.13032239"
                           z3="1.28434"
                           zFract="0.15521613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.49944"
                           xFract="0.2827666"
                           y3="0.37079"
                           yFract="0.04194821"
                           z3="2.80634"
                           zFract="0.33915414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6414"
                           xFract="0.52509078"
                           y3="1.3035"
                           yFract="0.14746754"
                           z3="4.30021"
                           zFract="0.51969257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91627"
                           xFract="0.3299234"
                           y3="0.14178"
                           yFract="0.01603985"
                           z3="5.26308"
                           zFract="0.63605813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58056"
                           xFract="0.51820783"
                           y3="0.89948"
                           yFract="0.10175995"
                           z3="6.78512"
                           zFract="0.82000098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96276"
                           xFract="0.33518291"
                           y3="2.67842"
                           yFract="0.30301496"
                           z3="8.26906"
                           zFract="0.99933934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2155"
                           xFract="0.47690787"
                           y3="4.48823"
                           yFract="0.50776235"
                           z3="1.40456"
                           zFract="0.16974506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16309"
                           xFract="0.35784664"
                           y3="2.50602"
                           yFract="0.28351101"
                           z3="2.72532"
                           zFract="0.32936265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6561"
                           xFract="0.52675382"
                           y3="4.27034"
                           yFract="0.48311203"
                           z3="4.22904"
                           zFract="0.51109147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38949"
                           xFract="0.38345972"
                           y3="2.8547"
                           yFract="0.32295787"
                           z3="5.66995"
                           zFract="0.68522953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62528"
                           xFract="0.52326709"
                           y3="4.56423"
                           yFract="0.51636038"
                           z3="6.82688"
                           zFract="0.8250478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76095"
                           xFract="0.31235174"
                           y3="5.83458"
                           yFract="0.6600776"
                           z3="8.27451"
                           zFract="0.99999798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.00936"
                           xFract="0.45358684"
                           y3="7.72437"
                           yFract="0.87387328"
                           z3="1.48742"
                           zFract="0.17975892"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84958"
                           xFract="0.32237863"
                           y3="6.13937"
                           yFract="0.69455909"
                           z3="3.01259"
                           zFract="0.36408004"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44214"
                           xFract="0.5025481"
                           y3="7.62797"
                           yFract="0.86296736"
                           z3="4.01713"
                           zFract="0.48548155"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.21419"
                           xFract="0.36362768"
                           y3="6.09178"
                           yFract="0.68917514"
                           z3="5.55189"
                           zFract="0.67096164"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.13682"
                           xFract="0.46800664"
                           y3="7.69656"
                           yFract="0.87072708"
                           z3="6.99387"
                           zFract="0.84522901"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07427"
                           xFract="0.6871942"
                           y3="8.66059"
                           yFract="0.97978971"
                           z3="0.01596"
                           zFract="0.00192881"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.54924"
                           xFract="0.85406048"
                           y3="1.64172"
                           yFract="0.18573104"
                           z3="1.43932"
                           zFract="0.1739459"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.28093"
                           xFract="0.71057406"
                           y3="0.04728"
                           yFract="0.00534888"
                           z3="2.49445"
                           zFract="0.30146135"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06905"
                           xFract="0.79973563"
                           y3="1.59553"
                           yFract="0.18050547"
                           z3="4.21853"
                           zFract="0.50982131"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26161"
                           xFract="0.70838835"
                           y3="8.46467"
                           yFract="0.95762489"
                           z3="5.59489"
                           zFract="0.67615831"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08224"
                           xFract="0.80122784"
                           y3="1.37655"
                           yFract="0.15573183"
                           z3="7.11058"
                           zFract="0.85933375"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5348"
                           xFract="0.62616289"
                           y3="3.01828"
                           yFract="0.341464"
                           z3="0.06302"
                           zFract="0.00761615"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3176"
                           xFract="0.82785459"
                           y3="4.71803"
                           yFract="0.53376008"
                           z3="1.34634"
                           zFract="0.162709"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74405"
                           xFract="0.64983576"
                           y3="2.80656"
                           yFract="0.31751169"
                           z3="2.64517"
                           zFract="0.31967629"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.0985"
                           xFract="0.80306737"
                           y3="4.28314"
                           yFract="0.48456011"
                           z3="4.46405"
                           zFract="0.53949309"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84734"
                           xFract="0.66152116"
                           y3="2.85395"
                           yFract="0.32287302"
                           z3="5.94444"
                           zFract="0.71840242"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30829"
                           xFract="0.82680133"
                           y3="4.52198"
                           yFract="0.51158056"
                           z3="7.05781"
                           zFract="0.85295634"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.53109"
                           xFract="0.62574317"
                           y3="6.21731"
                           yFract="0.7033766"
                           z3="0.30477"
                           zFract="0.03683232"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63931"
                           xFract="0.86425028"
                           y3="7.21598"
                           yFract="0.81635812"
                           z3="1.29301"
                           zFract="0.15626392"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.56612"
                           xFract="0.62970618"
                           y3="5.87563"
                           yFract="0.66472166"
                           z3="2.53369"
                           zFract="0.30620362"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.13233"
                           xFract="0.80689462"
                           y3="7.09365"
                           yFract="0.80251868"
                           z3="3.82394"
                           zFract="0.46213399"/>
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                           id="a53"
                           x3="6.05461"
                           xFract="0.68497003"
                           y3="6.08771"
                           yFract="0.68871469"
                           z3="5.59189"
                           zFract="0.67579575"/>
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                           id="a54"
                           x3="7.68058"
                           xFract="0.86891923"
                           y3="6.92349"
                           yFract="0.78326814"
                           z3="7.11251"
                           zFract="0.85956699"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s4s6s10s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s20s38;s9s11s22s39;s5s34s36;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s22s24s28s29s30s40s42s46;s7s11s17s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14849"
                           xFract="0.01679897"
                           y3="0.10587"
                           yFract="0.01197728"
                           z3="8.20939"
                           zFract="0.99212805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19592"
                           xFract="0.1352968"
                           y3="1.81201"
                           yFract="0.20499628"
                           z3="1.43799"
                           zFract="0.17378517"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59217"
                           xFract="0.97204922"
                           y3="8.55914"
                           yFract="0.96831247"
                           z3="2.85912"
                           zFract="0.34553276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40076"
                           xFract="0.15847075"
                           y3="1.8304"
                           yFract="0.20707678"
                           z3="4.18852"
                           zFract="0.50619451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68248"
                           xFract="0.98226617"
                           y3="8.51865"
                           yFract="0.96373175"
                           z3="5.63083"
                           zFract="0.68050176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52506"
                           xFract="0.17253306"
                           y3="1.65573"
                           yFract="0.18731602"
                           z3="6.43426"
                           zFract="0.77759856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6853"
                           xFract="0.9825852"
                           y3="2.91848"
                           yFract="0.33017343"
                           z3="8.18002"
                           zFract="0.9885786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86438"
                           xFract="0.210921"
                           y3="4.30158"
                           yFract="0.48664627"
                           z3="1.4719"
                           zFract="0.17788329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59589"
                           xFract="0.97247007"
                           y3="3.37717"
                           yFract="0.38206593"
                           z3="2.92229"
                           zFract="0.35316703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6202"
                           xFract="0.18329644"
                           y3="4.2496"
                           yFract="0.48076567"
                           z3="4.2710"
                           zFract="0.51616245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.56624"
                           xFract="0.9691157"
                           y3="2.93219"
                           yFract="0.33172446"
                           z3="5.74674"
                           zFract="0.69450982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73122"
                           xFract="0.19585635"
                           y3="4.22576"
                           yFract="0.4780686"
                           z3="6.56158"
                           zFract="0.79298554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33901"
                           xFract="0.03835287"
                           y3="5.68539"
                           yFract="0.64319944"
                           z3="8.18619"
                           zFract="0.98932426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62187"
                           xFract="0.18348537"
                           y3="7.51288"
                           yFract="0.849947"
                           z3="1.04341"
                           zFract="0.12609906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.61736"
                           xFract="0.06984316"
                           y3="5.82719"
                           yFract="0.65924155"
                           z3="2.32455"
                           zFract="0.28092846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41098"
                           xFract="0.15962696"
                           y3="7.29574"
                           yFract="0.82538152"
                           z3="4.20815"
                           zFract="0.50856685"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68582"
                           xFract="0.98264403"
                           y3="5.78009"
                           yFract="0.65391303"
                           z3="5.26431"
                           zFract="0.63620678"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6158"
                           xFract="0.18279866"
                           y3="7.50102"
                           yFract="0.84860526"
                           z3="6.69519"
                           zFract="0.80913269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70931"
                           xFract="0.30650961"
                           y3="0.42944"
                           yFract="0.0485834"
                           z3="8.2324"
                           zFract="0.99490887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49763"
                           xFract="0.50882579"
                           y3="1.15883"
                           yFract="0.13110073"
                           z3="1.29528"
                           zFract="0.15653826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.49129"
                           xFract="0.28184457"
                           y3="0.37427"
                           yFract="0.04234191"
                           z3="2.8025"
                           zFract="0.33869007"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65239"
                           xFract="0.5263341"
                           y3="1.29337"
                           yFract="0.14632151"
                           z3="4.30268"
                           zFract="0.51999107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91013"
                           xFract="0.32922877"
                           y3="0.14619"
                           yFract="0.01653876"
                           z3="5.26625"
                           zFract="0.63644124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59745"
                           xFract="0.52011863"
                           y3="0.89713"
                           yFract="0.10149409"
                           z3="6.78937"
                           zFract="0.82051461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95585"
                           xFract="0.33440117"
                           y3="2.67731"
                           yFract="0.30288939"
                           z3="8.26262"
                           zFract="0.99856104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20815"
                           xFract="0.47607635"
                           y3="4.47651"
                           yFract="0.50643645"
                           z3="1.39127"
                           zFract="0.16813892"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17462"
                           xFract="0.35915105"
                           y3="2.50371"
                           yFract="0.28324967"
                           z3="2.7236"
                           zFract="0.32915478"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65679"
                           xFract="0.52683188"
                           y3="4.26756"
                           yFract="0.48279752"
                           z3="4.22429"
                           zFract="0.51051742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.40029"
                           xFract="0.38468155"
                           y3="2.84489"
                           yFract="0.32184804"
                           z3="5.68087"
                           zFract="0.68654924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62606"
                           xFract="0.52335533"
                           y3="4.57885"
                           yFract="0.51801437"
                           z3="6.81764"
                           zFract="0.82393112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75947"
                           xFract="0.31218431"
                           y3="5.82574"
                           yFract="0.65907751"
                           z3="8.26426"
                           zFract="0.99875924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.9984"
                           xFract="0.45234691"
                           y3="7.71917"
                           yFract="0.873285"
                           z3="1.48281"
                           zFract="0.17920179"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85147"
                           xFract="0.32259245"
                           y3="6.14311"
                           yFract="0.69498221"
                           z3="3.00318"
                           zFract="0.36294281"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44574"
                           xFract="0.50295537"
                           y3="7.63488"
                           yFract="0.8637491"
                           z3="4.00956"
                           zFract="0.48456669"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22605"
                           xFract="0.36496943"
                           y3="6.08431"
                           yFract="0.68833005"
                           z3="5.55687"
                           zFract="0.67156349"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12336"
                           xFract="0.46648389"
                           y3="7.69101"
                           yFract="0.8700992"
                           z3="6.99756"
                           zFract="0.84567496"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07823"
                           xFract="0.6876422"
                           y3="8.64618"
                           yFract="0.97815947"
                           z3="0.0156"
                           zFract="0.0018853"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.5587"
                           xFract="0.85513071"
                           y3="1.64468"
                           yFract="0.18606591"
                           z3="1.44443"
                           zFract="0.17456346"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.28843"
                           xFract="0.71142255"
                           y3="0.03598"
                           yFract="0.00407049"
                           z3="2.47109"
                           zFract="0.29863823"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05975"
                           xFract="0.79868351"
                           y3="1.61581"
                           yFract="0.18279979"
                           z3="4.22039"
                           zFract="0.51004609"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.27412"
                           xFract="0.70980363"
                           y3="8.47121"
                           yFract="0.95836477"
                           z3="5.59957"
                           zFract="0.6767239"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07435"
                           xFract="0.80033523"
                           y3="1.36806"
                           yFract="0.15477134"
                           z3="7.1120"
                           zFract="0.85950536"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52552"
                           xFract="0.62511303"
                           y3="3.01787"
                           yFract="0.34141761"
                           z3="0.07276"
                           zFract="0.00879325"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32664"
                           xFract="0.8288773"
                           y3="4.72956"
                           yFract="0.53506449"
                           z3="1.34393"
                           zFract="0.16241775"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73579"
                           xFract="0.64890129"
                           y3="2.80591"
                           yFract="0.31743816"
                           z3="2.6365"
                           zFract="0.3186285"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.07658"
                           xFract="0.80058752"
                           y3="4.30013"
                           yFract="0.48648223"
                           z3="4.4691"
                           zFract="0.5401034"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84733"
                           xFract="0.66152003"
                           y3="2.85256"
                           yFract="0.32271576"
                           z3="5.95078"
                           zFract="0.71916863"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30193"
                           xFract="0.82608181"
                           y3="4.52161"
                           yFract="0.5115387"
                           z3="7.06628"
                           zFract="0.85397996"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.51584"
                           xFract="0.62401791"
                           y3="6.22527"
                           yFract="0.70427713"
                           z3="0.30574"
                           zFract="0.03694955"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64807"
                           xFract="0.86524131"
                           y3="7.2032"
                           yFract="0.81491229"
                           z3="1.29118"
                           zFract="0.15604276"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.56396"
                           xFract="0.62946182"
                           y3="5.88157"
                           yFract="0.66539367"
                           z3="2.53883"
                           zFract="0.3068248"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.12633"
                           xFract="0.80621583"
                           y3="7.07926"
                           yFract="0.80089071"
                           z3="3.82566"
                           zFract="0.46234185"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04889"
                           xFract="0.68432291"
                           y3="6.1002"
                           yFract="0.69012771"
                           z3="5.60169"
                           zFract="0.67698011"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68431"
                           xFract="0.86934122"
                           y3="6.90545"
                           yFract="0.78122724"
                           z3="7.11998"
                           zFract="0.86046976"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s6s10s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s20s38;s9s11s22s39;s5s34s36;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s28s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15472"
                           xFract="0.01750378"
                           y3="0.11047"
                           yFract="0.01249769"
                           z3="8.21011"
                           zFract="0.99221506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20123"
                           xFract="0.13589753"
                           y3="1.82838"
                           yFract="0.20684825"
                           z3="1.43414"
                           zFract="0.17331988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59731"
                           xFract="0.97263071"
                           y3="8.56365"
                           yFract="0.96882269"
                           z3="2.86209"
                           zFract="0.34589169"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38593"
                           xFract="0.15679301"
                           y3="1.83946"
                           yFract="0.20810175"
                           z3="4.18871"
                           zFract="0.50621747"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67225"
                           xFract="0.98110883"
                           y3="8.52117"
                           yFract="0.96401685"
                           z3="5.63353"
                           zFract="0.68082807"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52968"
                           xFract="0.17305573"
                           y3="1.66016"
                           yFract="0.18781719"
                           z3="6.43589"
                           zFract="0.77779555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67934"
                           xFract="0.98191093"
                           y3="2.92734"
                           yFract="0.33117577"
                           z3="8.1700"
                           zFract="0.98736765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89795"
                           xFract="0.21471884"
                           y3="4.2741"
                           yFract="0.4835374"
                           z3="1.47322"
                           zFract="0.17804281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58774"
                           xFract="0.97154804"
                           y3="3.38654"
                           yFract="0.38312598"
                           z3="2.91887"
                           zFract="0.35275371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61912"
                           xFract="0.18317425"
                           y3="4.24632"
                           yFract="0.4803946"
                           z3="4.26042"
                           zFract="0.51488383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.54316"
                           xFract="0.96650462"
                           y3="2.9501"
                           yFract="0.33375066"
                           z3="5.74567"
                           zFract="0.6943805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75038"
                           xFract="0.19802396"
                           y3="4.23149"
                           yFract="0.47871685"
                           z3="6.56511"
                           zFract="0.79341215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35827"
                           xFract="0.04053179"
                           y3="5.66374"
                           yFract="0.64075013"
                           z3="8.19187"
                           zFract="0.99001071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61613"
                           xFract="0.18283599"
                           y3="7.52784"
                           yFract="0.85163945"
                           z3="1.05322"
                           zFract="0.12728462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.61769"
                           xFract="0.06988049"
                           y3="5.81541"
                           yFract="0.65790886"
                           z3="2.32902"
                           zFract="0.28146867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40851"
                           xFract="0.15934753"
                           y3="7.29177"
                           yFract="0.82493239"
                           z3="4.21334"
                           zFract="0.50919408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68267"
                           xFract="0.98228766"
                           y3="5.76534"
                           yFract="0.65224434"
                           z3="5.25716"
                           zFract="0.63534269"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62299"
                           xFract="0.18361207"
                           y3="7.50396"
                           yFract="0.84893786"
                           z3="6.69793"
                           zFract="0.80946382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.69804"
                           xFract="0.30523461"
                           y3="0.43676"
                           yFract="0.04941152"
                           z3="8.23332"
                           zFract="0.99502006"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5010"
                           xFract="0.50920705"
                           y3="1.16625"
                           yFract="0.13194017"
                           z3="1.30586"
                           zFract="0.15781688"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.48393"
                           xFract="0.28101192"
                           y3="0.37429"
                           yFract="0.04234417"
                           z3="2.79848"
                           zFract="0.33820424"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66388"
                           xFract="0.52763399"
                           y3="1.28362"
                           yFract="0.14521847"
                           z3="4.30394"
                           zFract="0.52014335"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90304"
                           xFract="0.32842667"
                           y3="0.1498"
                           yFract="0.01694717"
                           z3="5.26933"
                           zFract="0.63681346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61433"
                           xFract="0.5220283"
                           y3="0.89942"
                           yFract="0.10175317"
                           z3="6.79371"
                           zFract="0.82103911"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94994"
                           xFract="0.33373256"
                           y3="2.6782"
                           yFract="0.30299007"
                           z3="8.25582"
                           zFract="0.99773924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20074"
                           xFract="0.47523804"
                           y3="4.46422"
                           yFract="0.50504605"
                           z3="1.37862"
                           zFract="0.16661013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18646"
                           xFract="0.36049053"
                           y3="2.50451"
                           yFract="0.28334018"
                           z3="2.72223"
                           zFract="0.32898921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65644"
                           xFract="0.52679228"
                           y3="4.26578"
                           yFract="0.48259614"
                           z3="4.21935"
                           zFract="0.50992041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4106"
                           xFract="0.38584794"
                           y3="2.83494"
                           yFract="0.32072238"
                           z3="5.69075"
                           zFract="0.68774327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62556"
                           xFract="0.52329877"
                           y3="4.59431"
                           yFract="0.51976339"
                           z3="6.80992"
                           zFract="0.82299813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75997"
                           xFract="0.31224087"
                           y3="5.81734"
                           yFract="0.6581272"
                           z3="8.25269"
                           zFract="0.99736098"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.98849"
                           xFract="0.45122578"
                           y3="7.71331"
                           yFract="0.87262204"
                           z3="1.47832"
                           zFract="0.17865916"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85537"
                           xFract="0.32303367"
                           y3="6.14491"
                           yFract="0.69518584"
                           z3="2.99281"
                           zFract="0.36168957"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45009"
                           xFract="0.5034475"
                           y3="7.64147"
                           yFract="0.86449464"
                           z3="4.00216"
                           zFract="0.48367238"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23703"
                           xFract="0.36621162"
                           y3="6.07609"
                           yFract="0.6874001"
                           z3="5.56067"
                           zFract="0.67202273"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11054"
                           xFract="0.46503353"
                           y3="7.68186"
                           yFract="0.86906404"
                           z3="7.00204"
                           zFract="0.84621638"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0819"
                           xFract="0.6880574"
                           y3="8.63042"
                           yFract="0.97637651"
                           z3="0.01643"
                           zFract="0.00198561"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.56743"
                           xFract="0.85611835"
                           y3="1.64748"
                           yFract="0.18638268"
                           z3="1.44929"
                           zFract="0.1751508"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.29353"
                           xFract="0.71199952"
                           y3="0.02442"
                           yFract="0.00276268"
                           z3="2.44947"
                           zFract="0.29602539"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05247"
                           xFract="0.7978599"
                           y3="1.63495"
                           yFract="0.18496513"
                           z3="4.22227"
                           zFract="0.5102733"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.28559"
                           xFract="0.71110125"
                           y3="8.47797"
                           yFract="0.95912954"
                           z3="5.60401"
                           zFract="0.67726049"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06916"
                           xFract="0.79974808"
                           y3="1.36053"
                           yFract="0.15391945"
                           z3="7.11297"
                           zFract="0.85962258"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51786"
                           xFract="0.62424643"
                           y3="3.01681"
                           yFract="0.34129769"
                           z3="0.08267"
                           zFract="0.0099909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33512"
                           xFract="0.82983666"
                           y3="4.73985"
                           yFract="0.53622862"
                           z3="1.34136"
                           zFract="0.16210716"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72824"
                           xFract="0.64804714"
                           y3="2.80617"
                           yFract="0.31746757"
                           z3="2.62761"
                           zFract="0.31755412"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.05481"
                           xFract="0.79812463"
                           y3="4.31651"
                           yFract="0.48833533"
                           z3="4.47242"
                           zFract="0.54050463"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84732"
                           xFract="0.6615189"
                           y3="2.85118"
                           yFract="0.32255964"
                           z3="5.95537"
                           zFract="0.71972334"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29488"
                           xFract="0.82528423"
                           y3="4.52137"
                           yFract="0.51151155"
                           z3="7.07472"
                           zFract="0.85499996"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.50155"
                           xFract="0.62240125"
                           y3="6.23277"
                           yFract="0.70512562"
                           z3="0.30426"
                           zFract="0.03677068"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65618"
                           xFract="0.86615881"
                           y3="7.19006"
                           yFract="0.81342573"
                           z3="1.28876"
                           zFract="0.1557503"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.56216"
                           xFract="0.62925818"
                           y3="5.88792"
                           yFract="0.66611206"
                           z3="2.54603"
                           zFract="0.30769494"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.12151"
                           xFract="0.80567054"
                           y3="7.06474"
                           yFract="0.79924803"
                           z3="3.82722"
                           zFract="0.46253038"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04139"
                           xFract="0.68347442"
                           y3="6.11196"
                           yFract="0.69145815"
                           z3="5.61162"
                           zFract="0.67818018"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68653"
                           xFract="0.86959237"
                           y3="6.89025"
                           yFract="0.77950763"
                           z3="7.1272"
                           zFract="0.86134232"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s13s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s20s38;s9s11s22s39;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s17s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15974"
                           xFract="0.0180717"
                           y3="0.11557"
                           yFract="0.01307466"
                           z3="8.21021"
                           zFract="0.99222715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2060"
                           xFract="0.13643717"
                           y3="1.84376"
                           yFract="0.20858822"
                           z3="1.43122"
                           zFract="0.17296699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60477"
                           xFract="0.97347468"
                           y3="8.57001"
                           yFract="0.96954221"
                           z3="2.86546"
                           zFract="0.34629896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37002"
                           xFract="0.15499308"
                           y3="1.84824"
                           yFract="0.20909505"
                           z3="4.18811"
                           zFract="0.50614496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66215"
                           xFract="0.97996619"
                           y3="8.52518"
                           yFract="0.96447051"
                           z3="5.63512"
                           zFract="0.68102022"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53298"
                           xFract="0.17342906"
                           y3="1.66361"
                           yFract="0.1882075"
                           z3="6.44016"
                           zFract="0.77831159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67461"
                           xFract="0.98137582"
                           y3="2.93703"
                           yFract="0.33227202"
                           z3="8.15989"
                           zFract="0.98614583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92954"
                           xFract="0.21829268"
                           y3="4.24519"
                           yFract="0.48026676"
                           z3="1.47457"
                           zFract="0.17820596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5804"
                           xFract="0.97071765"
                           y3="3.39498"
                           yFract="0.38408081"
                           z3="2.91531"
                           zFract="0.35232348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6187"
                           xFract="0.18312674"
                           y3="4.24386"
                           yFract="0.48011629"
                           z3="4.24902"
                           zFract="0.51350611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52098"
                           xFract="0.96399535"
                           y3="2.96749"
                           yFract="0.33571802"
                           z3="5.74365"
                           zFract="0.69413638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76806"
                           xFract="0.20002413"
                           y3="4.23774"
                           yFract="0.47942392"
                           z3="6.57022"
                           zFract="0.79402971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.37784"
                           xFract="0.04274579"
                           y3="5.64156"
                           yFract="0.63824086"
                           z3="8.19755"
                           zFract="0.99069715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60984"
                           xFract="0.18212439"
                           y3="7.54233"
                           yFract="0.85327874"
                           z3="1.06407"
                           zFract="0.12859588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.6151"
                           xFract="0.06958748"
                           y3="5.80493"
                           yFract="0.65672323"
                           z3="2.33564"
                           zFract="0.28226871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40534"
                           xFract="0.1589889"
                           y3="7.28893"
                           yFract="0.82461109"
                           z3="4.21885"
                           zFract="0.50985998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68087"
                           xFract="0.98208402"
                           y3="5.75107"
                           yFract="0.65062994"
                           z3="5.25072"
                           zFract="0.63456439"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62963"
                           xFract="0.18436327"
                           y3="7.50593"
                           yFract="0.84916073"
                           z3="6.70168"
                           zFract="0.80991702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68652"
                           xFract="0.30393133"
                           y3="0.44259"
                           yFract="0.05007108"
                           z3="8.2338"
                           zFract="0.99507807"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50472"
                           xFract="0.5096279"
                           y3="1.17387"
                           yFract="0.13280224"
                           z3="1.31591"
                           zFract="0.15903145"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.4773"
                           xFract="0.28026186"
                           y3="0.37113"
                           yFract="0.04198667"
                           z3="2.7944"
                           zFract="0.33771116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67572"
                           xFract="0.52897347"
                           y3="1.27427"
                           yFract="0.14416069"
                           z3="4.30405"
                           zFract="0.52015664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8952"
                           xFract="0.32753971"
                           y3="0.15265"
                           yFract="0.0172696"
                           z3="5.27225"
                           zFract="0.63716635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63092"
                           xFract="0.52390516"
                           y3="0.90577"
                           yFract="0.10247155"
                           z3="6.79819"
                           zFract="0.82158053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94514"
                           xFract="0.33318952"
                           y3="2.68098"
                           yFract="0.30330458"
                           z3="8.24862"
                           zFract="0.9968691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19366"
                           xFract="0.47443707"
                           y3="4.4517"
                           yFract="0.50362964"
                           z3="1.36675"
                           zFract="0.16517561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19847"
                           xFract="0.36184925"
                           y3="2.50816"
                           yFract="0.28375311"
                           z3="2.72139"
                           zFract="0.32888769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65498"
                           xFract="0.52662711"
                           y3="4.26493"
                           yFract="0.48249998"
                           z3="4.21426"
                           zFract="0.50930526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42043"
                           xFract="0.38696002"
                           y3="2.82491"
                           yFract="0.31958767"
                           z3="5.69953"
                           zFract="0.68880435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62394"
                           xFract="0.52311549"
                           y3="4.6103"
                           yFract="0.52157237"
                           z3="6.80379"
                           zFract="0.8222573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76225"
                           xFract="0.31249882"
                           y3="5.80954"
                           yFract="0.65724477"
                           z3="8.24007"
                           zFract="0.99583581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.97963"
                           xFract="0.45022343"
                           y3="7.70698"
                           yFract="0.87190592"
                           z3="1.47393"
                           zFract="0.17812862"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86111"
                           xFract="0.32368304"
                           y3="6.14486"
                           yFract="0.69518019"
                           z3="2.98164"
                           zFract="0.36033964"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45509"
                           xFract="0.50401316"
                           y3="7.64774"
                           yFract="0.86520398"
                           z3="3.99499"
                           zFract="0.48280586"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.24701"
                           xFract="0.36734067"
                           y3="6.06729"
                           yFract="0.68640454"
                           z3="5.56314"
                           zFract="0.67232124"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.09848"
                           xFract="0.46366916"
                           y3="7.66974"
                           yFract="0.86769288"
                           z3="7.00725"
                           zFract="0.84684602"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08527"
                           xFract="0.68843865"
                           y3="8.61348"
                           yFract="0.97446006"
                           z3="0.01833"
                           zFract="0.00221523"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.57546"
                           xFract="0.8570268"
                           y3="1.65013"
                           yFract="0.18668248"
                           z3="1.45389"
                           zFract="0.17570673"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.29639"
                           xFract="0.71232308"
                           y3="0.01267"
                           yFract="0.00143338"
                           z3="2.42971"
                           zFract="0.29363734"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0472"
                           xFract="0.7972637"
                           y3="1.65285"
                           yFract="0.1869902"
                           z3="4.22406"
                           zFract="0.51048962"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.29595"
                           xFract="0.7122733"
                           y3="8.48483"
                           yFract="0.95990563"
                           z3="5.60812"
                           zFract="0.6777572"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06664"
                           xFract="0.79946299"
                           y3="1.35402"
                           yFract="0.15318297"
                           z3="7.11362"
                           zFract="0.85970114"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51184"
                           xFract="0.62356538"
                           y3="3.01513"
                           yFract="0.34110763"
                           z3="0.09252"
                           zFract="0.0111813"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34292"
                           xFract="0.83071909"
                           y3="4.7489"
                           yFract="0.53725247"
                           z3="1.33865"
                           zFract="0.16177965"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72148"
                           xFract="0.64728237"
                           y3="2.80735"
                           yFract="0.31760107"
                           z3="2.61858"
                           zFract="0.31646281"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.03329"
                           xFract="0.79569003"
                           y3="4.33218"
                           yFract="0.49010811"
                           z3="4.47395"
                           zFract="0.54068954"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84729"
                           xFract="0.6615155"
                           y3="2.84993"
                           yFract="0.32241823"
                           z3="5.95833"
                           zFract="0.72008107"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.2871"
                           xFract="0.82440406"
                           y3="4.52132"
                           yFract="0.51150589"
                           z3="7.08312"
                           zFract="0.85601513"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.48828"
                           xFract="0.62089999"
                           y3="6.23967"
                           yFract="0.70590623"
                           z3="0.30056"
                           zFract="0.03632353"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66375"
                           xFract="0.86701522"
                           y3="7.17673"
                           yFract="0.81191768"
                           z3="1.28585"
                           zFract="0.15539862"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.56055"
                           xFract="0.62907604"
                           y3="5.89446"
                           yFract="0.66685194"
                           z3="2.55491"
                           zFract="0.30876811"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11799"
                           xFract="0.80527231"
                           y3="7.05035"
                           yFract="0.79762007"
                           z3="3.82856"
                           zFract="0.46269233"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0322"
                           xFract="0.68243474"
                           y3="6.12305"
                           yFract="0.69271278"
                           z3="5.62166"
                           zFract="0.67939354"/>
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                           id="a54"
                           x3="7.68747"
                           xFract="0.86969871"
                           y3="6.8778"
                           yFract="0.77809914"
                           z3="7.13419"
                           zFract="0.86218708"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s20s38;s9s11s22s39;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s11s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1635"
                           xFract="0.01849708"
                           y3="0.12116"
                           yFract="0.01370707"
                           z3="8.20967"
                           zFract="0.99216189"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21017"
                           xFract="0.13690893"
                           y3="1.85811"
                           yFract="0.21021167"
                           z3="1.42922"
                           zFract="0.17272529"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61425"
                           xFract="0.97454717"
                           y3="8.57802"
                           yFract="0.9704484"
                           z3="2.86919"
                           zFract="0.34674974"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35318"
                           xFract="0.15308793"
                           y3="1.85664"
                           yFract="0.21004536"
                           z3="4.18671"
                           zFract="0.50597577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65236"
                           xFract="0.97885863"
                           y3="8.53053"
                           yFract="0.96507576"
                           z3="5.63572"
                           zFract="0.68109273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5348"
                           xFract="0.17363497"
                           y3="1.66626"
                           yFract="0.1885073"
                           z3="6.44679"
                           zFract="0.77911284"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6711"
                           xFract="0.98097872"
                           y3="2.94737"
                           yFract="0.33344181"
                           z3="8.14983"
                           zFract="0.98493005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95858"
                           xFract="0.22157804"
                           y3="4.21556"
                           yFract="0.47691466"
                           z3="1.47617"
                           zFract="0.17839933"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57378"
                           xFract="0.96996872"
                           y3="3.40253"
                           yFract="0.38493496"
                           z3="2.91173"
                           zFract="0.35189082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61895"
                           xFract="0.18315502"
                           y3="4.24222"
                           yFract="0.47993075"
                           z3="4.2370"
                           zFract="0.51205346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.49996"
                           xFract="0.96161732"
                           y3="2.98425"
                           yFract="0.33761412"
                           z3="5.74076"
                           zFract="0.69378712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7842"
                           xFract="0.20185008"
                           y3="4.24438"
                           yFract="0.48017512"
                           z3="6.57659"
                           zFract="0.79479954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3975"
                           xFract="0.04496996"
                           y3="5.61905"
                           yFract="0.63569426"
                           z3="8.20313"
                           zFract="0.99137151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60304"
                           xFract="0.18135509"
                           y3="7.55601"
                           yFract="0.85482638"
                           z3="1.07587"
                           zFract="0.13002194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.61007"
                           xFract="0.06901843"
                           y3="5.79547"
                           yFract="0.655653"
                           z3="2.34413"
                           zFract="0.28329475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4016"
                           xFract="0.15856579"
                           y3="7.28709"
                           yFract="0.82440293"
                           z3="4.22462"
                           zFract="0.5105573"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68041"
                           xFract="0.98203198"
                           y3="5.73733"
                           yFract="0.64907551"
                           z3="5.24505"
                           zFract="0.63387916"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63557"
                           xFract="0.18503527"
                           y3="7.50695"
                           yFract="0.84927613"
                           z3="6.70632"
                           zFract="0.81047778"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.67501"
                           xFract="0.30262918"
                           y3="0.44696"
                           yFract="0.05056547"
                           z3="8.23387"
                           zFract="0.99508653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50867"
                           xFract="0.51007477"
                           y3="1.1814"
                           yFract="0.13365412"
                           z3="1.32526"
                           zFract="0.16016143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.47138"
                           xFract="0.27959212"
                           y3="0.36514"
                           yFract="0.04130901"
                           z3="2.79037"
                           zFract="0.33722412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68773"
                           xFract="0.53033218"
                           y3="1.2653"
                           yFract="0.1431459"
                           z3="4.30309"
                           zFract="0.52004062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8868"
                           xFract="0.3265894"
                           y3="0.15484"
                           yFract="0.01751736"
                           z3="5.27496"
                           zFract="0.63749387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64695"
                           xFract="0.52571866"
                           y3="0.91551"
                           yFract="0.10357346"
                           z3="6.80287"
                           zFract="0.82214612"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94155"
                           xFract="0.33278338"
                           y3="2.68547"
                           yFract="0.30381254"
                           z3="8.24096"
                           zFract="0.99594337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18732"
                           xFract="0.47371981"
                           y3="4.43928"
                           yFract="0.50222454"
                           z3="1.35579"
                           zFract="0.16385106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21048"
                           xFract="0.36320796"
                           y3="2.51431"
                           yFract="0.28444887"
                           z3="2.72128"
                           zFract="0.3288744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65232"
                           xFract="0.52632618"
                           y3="4.26494"
                           yFract="0.48250111"
                           z3="4.20909"
                           zFract="0.50868046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42978"
                           xFract="0.38801781"
                           y3="2.81486"
                           yFract="0.31845069"
                           z3="5.70717"
                           zFract="0.68972767"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62138"
                           xFract="0.52282588"
                           y3="4.62644"
                           yFract="0.52339832"
                           z3="6.79929"
                           zFract="0.82171347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76618"
                           xFract="0.31294342"
                           y3="5.80251"
                           yFract="0.65644945"
                           z3="8.22671"
                           zFract="0.99422122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.97182"
                           xFract="0.44933987"
                           y3="7.70039"
                           yFract="0.87116038"
                           z3="1.4696"
                           zFract="0.17760532"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86847"
                           xFract="0.32451569"
                           y3="6.1431"
                           yFract="0.69498107"
                           z3="2.96985"
                           zFract="0.35891479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46063"
                           xFract="0.50463991"
                           y3="7.6537"
                           yFract="0.86587825"
                           z3="3.98813"
                           zFract="0.48197681"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.25589"
                           xFract="0.36834529"
                           y3="6.05806"
                           yFract="0.68536033"
                           z3="5.56413"
                           zFract="0.67244088"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.08727"
                           xFract="0.46240095"
                           y3="7.65533"
                           yFract="0.86606265"
                           z3="7.01312"
                           zFract="0.84755543"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08831"
                           xFract="0.68878257"
                           y3="8.59553"
                           yFract="0.97242934"
                           z3="0.02115"
                           zFract="0.00255604"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58278"
                           xFract="0.85785493"
                           y3="1.65265"
                           yFract="0.18696757"
                           z3="1.45818"
                           zFract="0.17622519"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.29721"
                           xFract="0.71241584"
                           y3="0.00075"
                           yFract="0.00008485"
                           z3="2.41194"
                           zFract="0.29148978"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04389"
                           xFract="0.79688923"
                           y3="1.66944"
                           yFract="0.18886706"
                           z3="4.22562"
                           zFract="0.51067815"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.30513"
                           xFract="0.71331185"
                           y3="8.49167"
                           yFract="0.96067945"
                           z3="5.61178"
                           zFract="0.67819952"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06674"
                           xFract="0.7994743"
                           y3="1.34855"
                           yFract="0.15256413"
                           z3="7.11406"
                           zFract="0.85975431"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50749"
                           xFract="0.62307326"
                           y3="3.01289"
                           yFract="0.34085422"
                           z3="0.10205"
                           zFract="0.01233303"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34992"
                           xFract="0.83151101"
                           y3="4.75672"
                           yFract="0.53813716"
                           z3="1.33581"
                           zFract="0.16143642"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7156"
                           xFract="0.64661715"
                           y3="2.80945"
                           yFract="0.31783865"
                           z3="2.60952"
                           zFract="0.31536789"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.01211"
                           xFract="0.7932939"
                           y3="4.3471"
                           yFract="0.49179604"
                           z3="4.47368"
                           zFract="0.54065691"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84721"
                           xFract="0.66150645"
                           y3="2.84894"
                           yFract="0.32230623"
                           z3="5.95982"
                           zFract="0.72026114"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27854"
                           xFract="0.82343565"
                           y3="4.52154"
                           yFract="0.51153078"
                           z3="7.09144"
                           zFract="0.85702062"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.47606"
                           xFract="0.61951752"
                           y3="6.24585"
                           yFract="0.70660539"
                           z3="0.29489"
                           zFract="0.03563829"/>
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                           id="a50"
                           x3="7.67087"
                           xFract="0.86782072"
                           y3="7.16337"
                           yFract="0.81040624"
                           z3="1.28257"
                           zFract="0.15500222"/>
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                           id="a51"
                           x3="5.55898"
                           xFract="0.62889842"
                           y3="5.90098"
                           yFract="0.66758956"
                           z3="2.56505"
                           zFract="0.30999356"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11585"
                           xFract="0.80503021"
                           y3="7.03628"
                           yFract="0.7960283"
                           z3="3.82966"
                           zFract="0.46282526"/>
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                           id="a53"
                           x3="6.02141"
                           xFract="0.68121404"
                           y3="6.13355"
                           yFract="0.69390066"
                           z3="5.6318"
                           zFract="0.68061899"/>
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                           id="a54"
                           x3="7.68742"
                           xFract="0.86969306"
                           y3="6.86796"
                           yFract="0.77698592"
                           z3="7.14095"
                           zFract="0.86300405"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s20s38;s9s11s22s39;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s40;s11s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s44s49;s26s28s32s34s44s49;s3s17s41s50s51;s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16599"
                           xFract="0.01877878"
                           y3="0.12722"
                           yFract="0.01439265"
                           z3="8.20852"
                           zFract="0.99202291"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21371"
                           xFract="0.13730942"
                           y3="1.87136"
                           yFract="0.21171066"
                           z3="1.42813"
                           zFract="0.17259356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62545"
                           xFract="0.97581425"
                           y3="8.58745"
                           yFract="0.97151523"
                           z3="2.87325"
                           zFract="0.34724041"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33558"
                           xFract="0.15109681"
                           y3="1.86456"
                           yFract="0.21094137"
                           z3="4.18454"
                           zFract="0.50571352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64309"
                           xFract="0.9778099"
                           y3="8.53707"
                           yFract="0.96581564"
                           z3="5.63541"
                           zFract="0.68105527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5350"
                           xFract="0.17365759"
                           y3="1.66826"
                           yFract="0.18873356"
                           z3="6.45548"
                           zFract="0.78016305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66882"
                           xFract="0.98072078"
                           y3="2.9582"
                           yFract="0.33466703"
                           z3="8.13996"
                           zFract="0.98373724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98453"
                           xFract="0.22451381"
                           y3="4.18589"
                           yFract="0.47355803"
                           z3="1.4782"
                           zFract="0.17864466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56782"
                           xFract="0.96929445"
                           y3="3.40925"
                           yFract="0.38569521"
                           z3="2.90821"
                           zFract="0.35146542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61992"
                           xFract="0.18326476"
                           y3="4.24137"
                           yFract="0.47983459"
                           z3="4.22457"
                           zFract="0.51055126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48033"
                           xFract="0.95939654"
                           y3="3.00029"
                           yFract="0.33942875"
                           z3="5.73705"
                           zFract="0.69333875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79879"
                           xFract="0.20350068"
                           y3="4.25126"
                           yFract="0.48095347"
                           z3="6.5839"
                           zFract="0.79568297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.41701"
                           xFract="0.04717717"
                           y3="5.5964"
                           yFract="0.63313182"
                           z3="8.20858"
                           zFract="0.99203016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59574"
                           xFract="0.18052923"
                           y3="7.5686"
                           yFract="0.85625071"
                           z3="1.08851"
                           zFract="0.13154952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.60305"
                           xFract="0.06822424"
                           y3="5.78681"
                           yFract="0.65467328"
                           z3="2.3542"
                           zFract="0.28451174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39745"
                           xFract="0.15809629"
                           y3="7.2861"
                           yFract="0.82429093"
                           z3="4.23056"
                           zFract="0.51127517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68125"
                           xFract="0.98212701"
                           y3="5.72415"
                           yFract="0.64758443"
                           z3="5.24019"
                           zFract="0.63329181"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64069"
                           xFract="0.18561451"
                           y3="7.50705"
                           yFract="0.84928744"
                           z3="6.71176"
                           zFract="0.81113522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66376"
                           xFract="0.30135645"
                           y3="0.44997"
                           yFract="0.050906"
                           z3="8.23356"
                           zFract="0.99504906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51273"
                           xFract="0.51053409"
                           y3="1.18856"
                           yFract="0.13446415"
                           z3="1.33376"
                           zFract="0.16118868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.46613"
                           xFract="0.27899817"
                           y3="0.35669"
                           yFract="0.04035305"
                           z3="2.78649"
                           zFract="0.33675521"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69977"
                           xFract="0.53169429"
                           y3="1.25671"
                           yFract="0.14217409"
                           z3="4.30113"
                           zFract="0.51980375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87806"
                           xFract="0.32560063"
                           y3="0.15646"
                           yFract="0.01770063"
                           z3="5.27742"
                           zFract="0.63779116"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66215"
                           xFract="0.52743827"
                           y3="0.92792"
                           yFract="0.10497743"
                           z3="6.80784"
                           zFract="0.82274676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93925"
                           xFract="0.33252318"
                           y3="2.69143"
                           yFract="0.30448681"
                           z3="8.23278"
                           zFract="0.9949548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1821"
                           xFract="0.47312926"
                           y3="4.4273"
                           yFract="0.50086922"
                           z3="1.34581"
                           zFract="0.16264495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22234"
                           xFract="0.36454971"
                           y3="2.52259"
                           yFract="0.2853856"
                           z3="2.72206"
                           zFract="0.32896867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64841"
                           xFract="0.52588383"
                           y3="4.26572"
                           yFract="0.48258936"
                           z3="4.20387"
                           zFract="0.5080496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.43863"
                           xFract="0.38901903"
                           y3="2.80485"
                           yFract="0.31731824"
                           z3="5.71364"
                           zFract="0.69050959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.61803"
                           xFract="0.52244688"
                           y3="4.64239"
                           yFract="0.52520278"
                           z3="6.79647"
                           zFract="0.82137266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77159"
                           xFract="0.31355547"
                           y3="5.79635"
                           yFract="0.65575256"
                           z3="8.2129"
                           zFract="0.99255224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.96507"
                           xFract="0.44857623"
                           y3="7.69373"
                           yFract="0.87040692"
                           z3="1.46532"
                           zFract="0.17708807"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8772"
                           xFract="0.32550334"
                           y3="6.13974"
                           yFract="0.69460095"
                           z3="2.95761"
                           zFract="0.35743555"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4666"
                           xFract="0.50531531"
                           y3="7.65936"
                           yFract="0.86651857"
                           z3="3.98162"
                           zFract="0.48119006"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.26356"
                           xFract="0.36921301"
                           y3="6.04857"
                           yFract="0.68428671"
                           z3="5.56348"
                           zFract="0.67236233"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.07705"
                           xFract="0.46124474"
                           y3="7.63932"
                           yFract="0.86425141"
                           z3="7.01957"
                           zFract="0.84833493"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09104"
                           xFract="0.68909142"
                           y3="8.57683"
                           yFract="0.97031377"
                           z3="0.02472"
                           zFract="0.00298748"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58941"
                           xFract="0.85860499"
                           y3="1.65503"
                           yFract="0.18723682"
                           z3="1.46217"
                           zFract="0.17670739"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.2962"
                           xFract="0.71230158"
                           y3="8.82791"
                           yFract="0.99871895"
                           z3="2.39624"
                           zFract="0.2895924"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0425"
                           xFract="0.79673198"
                           y3="1.68468"
                           yFract="0.19059119"
                           z3="4.22684"
                           zFract="0.51082559"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.31304"
                           xFract="0.71420672"
                           y3="8.49839"
                           yFract="0.9614397"
                           z3="5.61493"
                           zFract="0.6785802"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06938"
                           xFract="0.79977297"
                           y3="1.34412"
                           yFract="0.15206296"
                           z3="7.11443"
                           zFract="0.85979903"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50482"
                           xFract="0.62277119"
                           y3="3.01013"
                           yFract="0.34054197"
                           z3="0.11103"
                           zFract="0.01341829"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35602"
                           xFract="0.83220112"
                           y3="4.7633"
                           yFract="0.53888157"
                           z3="1.33286"
                           zFract="0.16107991"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71069"
                           xFract="0.64606167"
                           y3="2.81246"
                           yFract="0.31817917"
                           z3="2.60054"
                           zFract="0.31428263"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.99135"
                           xFract="0.79094528"
                           y3="4.36126"
                           yFract="0.49339799"
                           z3="4.47161"
                           zFract="0.54040674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84706"
                           xFract="0.66148948"
                           y3="2.84832"
                           yFract="0.32223609"
                           z3="5.95996"
                           zFract="0.72027806"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26916"
                           xFract="0.82237447"
                           y3="4.52209"
                           yFract="0.511593"
                           z3="7.09966"
                           zFract="0.85801403"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.46493"
                           xFract="0.61825836"
                           y3="6.25116"
                           yFract="0.70720612"
                           z3="0.28752"
                           zFract="0.03474761"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.67762"
                           xFract="0.86858436"
                           y3="7.15014"
                           yFract="0.80890951"
                           z3="1.27907"
                           zFract="0.15457923"/>
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                           id="a51"
                           x3="5.55729"
                           xFract="0.62870723"
                           y3="5.90731"
                           yFract="0.66830569"
                           z3="2.57606"
                           zFract="0.31132415"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11519"
                           xFract="0.80495554"
                           y3="7.02274"
                           yFract="0.79449649"
                           z3="3.83052"
                           zFract="0.4629292"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00917"
                           xFract="0.67982931"
                           y3="6.14355"
                           yFract="0.69503198"
                           z3="5.6420"
                           zFract="0.68185169"/>
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                           id="a54"
                           x3="7.68662"
                           xFract="0.86960255"
                           y3="6.86057"
                           yFract="0.77614988"
                           z3="7.14749"
                           zFract="0.86379442"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s40;s11s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s34s44s49;s3s17s39s41s50s51;s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16721"
                           xFract="0.0189168"
                           y3="0.13371"
                           yFract="0.01512688"
                           z3="8.20677"
                           zFract="0.99181141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21659"
                           xFract="0.13763524"
                           y3="1.88343"
                           yFract="0.21307617"
                           z3="1.42794"
                           zFract="0.1725706"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63805"
                           xFract="0.97723971"
                           y3="8.59813"
                           yFract="0.97272348"
                           z3="2.87755"
                           zFract="0.34776007"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31739"
                           xFract="0.14903894"
                           y3="1.8719"
                           yFract="0.21177176"
                           z3="4.18166"
                           zFract="0.50536546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63452"
                           xFract="0.97684036"
                           y3="8.54466"
                           yFract="0.96667432"
                           z3="5.6343"
                           zFract="0.68092112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5335"
                           xFract="0.17348789"
                           y3="1.66976"
                           yFract="0.18890326"
                           z3="6.46593"
                           zFract="0.78142597"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66775"
                           xFract="0.98059973"
                           y3="2.96935"
                           yFract="0.33592845"
                           z3="8.13038"
                           zFract="0.98257947"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.00692"
                           xFract="0.22704684"
                           y3="4.15682"
                           yFract="0.47026928"
                           z3="1.48078"
                           zFract="0.17895646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56245"
                           xFract="0.96868693"
                           y3="3.41518"
                           yFract="0.38636608"
                           z3="2.90482"
                           zFract="0.35105573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62162"
                           xFract="0.18345708"
                           y3="4.24131"
                           yFract="0.4798278"
                           z3="4.21189"
                           zFract="0.50901884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.46226"
                           xFract="0.95735224"
                           y3="3.0156"
                           yFract="0.3411608"
                           z3="5.73258"
                           zFract="0.69279854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81181"
                           xFract="0.20497366"
                           y3="4.25824"
                           yFract="0.48174313"
                           z3="6.59182"
                           zFract="0.79664013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.43617"
                           xFract="0.04934478"
                           y3="5.57376"
                           yFract="0.63057051"
                           z3="8.21385"
                           zFract="0.99266705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58796"
                           xFract="0.17964906"
                           y3="7.57986"
                           yFract="0.85752458"
                           z3="1.10188"
                           zFract="0.13316532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.59442"
                           xFract="0.06724791"
                           y3="5.77878"
                           yFract="0.65376483"
                           z3="2.36565"
                           zFract="0.28589551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39303"
                           xFract="0.15759624"
                           y3="7.28581"
                           yFract="0.82425812"
                           z3="4.23658"
                           zFract="0.5120027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68334"
                           xFract="0.98236346"
                           y3="5.71154"
                           yFract="0.64615784"
                           z3="5.23617"
                           zFract="0.63280598"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64487"
                           xFract="0.1860874"
                           y3="7.50627"
                           yFract="0.8491992"
                           z3="6.7179"
                           zFract="0.81187725"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.65298"
                           xFract="0.30013688"
                           y3="0.4517"
                           yFract="0.05110172"
                           z3="8.23291"
                           zFract="0.99497051"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51678"
                           xFract="0.51099227"
                           y3="1.19512"
                           yFract="0.13520629"
                           z3="1.34132"
                           zFract="0.16210232"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.46156"
                           xFract="0.27848116"
                           y3="0.34622"
                           yFract="0.03916855"
                           z3="2.78288"
                           zFract="0.33631893"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71169"
                           xFract="0.53304283"
                           y3="1.24848"
                           yFract="0.14124302"
                           z3="4.29825"
                           zFract="0.51945569"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86917"
                           xFract="0.32459489"
                           y3="0.15758"
                           yFract="0.01782734"
                           z3="5.2796"
                           zFract="0.63805462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6763"
                           xFract="0.52903908"
                           y3="0.94232"
                           yFract="0.10660653"
                           z3="6.81317"
                           zFract="0.8233909"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93831"
                           xFract="0.33241683"
                           y3="2.69863"
                           yFract="0.30530136"
                           z3="8.22403"
                           zFract="0.99389733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17836"
                           xFract="0.47270615"
                           y3="4.41603"
                           yFract="0.49959422"
                           z3="1.33687"
                           zFract="0.16156453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23391"
                           xFract="0.36585865"
                           y3="2.53258"
                           yFract="0.28651579"
                           z3="2.7239"
                           zFract="0.32919103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6432"
                           xFract="0.52529442"
                           y3="4.26718"
                           yFract="0.48275453"
                           z3="4.19864"
                           zFract="0.50741754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44692"
                           xFract="0.38995689"
                           y3="2.79493"
                           yFract="0.31619597"
                           z3="5.71891"
                           zFract="0.69114648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.61407"
                           xFract="0.52199888"
                           y3="4.65778"
                           yFract="0.52694388"
                           z3="6.79535"
                           zFract="0.82123731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77834"
                           xFract="0.31431911"
                           y3="5.79111"
                           yFract="0.65515975"
                           z3="8.19896"
                           zFract="0.99086755"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.95937"
                           xFract="0.44793137"
                           y3="7.68714"
                           yFract="0.86966138"
                           z3="1.46103"
                           zFract="0.17656962"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88704"
                           xFract="0.32661656"
                           y3="6.13492"
                           yFract="0.69405566"
                           z3="2.94508"
                           zFract="0.35592126"/>
                     <atom elementType="Cu"
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                           xFract="0.50602691"
                           y3="7.66472"
                           yFract="0.86712496"
                           z3="3.97552"
                           zFract="0.48045286"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.26991"
                           xFract="0.3699314"
                           y3="6.03898"
                           yFract="0.68320177"
                           z3="5.56108"
                           zFract="0.67207228"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.06792"
                           xFract="0.46021185"
                           y3="7.62238"
                           yFract="0.86233495"
                           z3="7.0265"
                           zFract="0.84917244"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09344"
                           xFract="0.68936294"
                           y3="8.55762"
                           yFract="0.96814051"
                           z3="0.0288"
                           zFract="0.00348056"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59537"
                           xFract="0.85927926"
                           y3="1.65728"
                           yFract="0.18749137"
                           z3="1.46583"
                           zFract="0.17714971"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.71200857"
                           y3="8.81571"
                           yFract="0.99733874"
                           z3="2.38266"
                           zFract="0.28795121"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04297"
                           xFract="0.79678515"
                           y3="1.69855"
                           yFract="0.19216033"
                           z3="4.22763"
                           zFract="0.51092107"/>
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                           id="a41"
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                           xFract="0.71495226"
                           y3="8.5049"
                           yFract="0.96217619"
                           z3="5.6175"
                           zFract="0.6788908"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07444"
                           xFract="0.80034541"
                           y3="1.34069"
                           yFract="0.15167492"
                           z3="7.11485"
                           zFract="0.85984979"/>
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                           id="a43"
                           x3="5.50385"
                           xFract="0.62266146"
                           y3="3.00688"
                           yFract="0.34017429"
                           z3="0.11926"
                           zFract="0.01441291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36113"
                           xFract="0.83277922"
                           y3="4.76865"
                           yFract="0.53948682"
                           z3="1.32984"
                           zFract="0.16071493"/>
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                           x3="5.70683"
                           xFract="0.64562499"
                           y3="2.81639"
                           yFract="0.31862378"
                           z3="2.59176"
                           zFract="0.31322154"/>
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                           id="a46"
                           x3="6.9711"
                           xFract="0.78865436"
                           y3="4.37467"
                           yFract="0.49491509"
                           z3="4.46779"
                           zFract="0.53994508"/>
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                           x3="5.84684"
                           xFract="0.66146459"
                           y3="2.84819"
                           yFract="0.32222138"
                           z3="5.95892"
                           zFract="0.72015237"/>
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                           id="a48"
                           x3="7.25893"
                           xFract="0.82121713"
                           y3="4.52303"
                           yFract="0.51169935"
                           z3="7.10776"
                           zFract="0.85899294"/>
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                           x3="5.45493"
                           xFract="0.61712704"
                           y3="6.25546"
                           yFract="0.70769258"
                           z3="0.27876"
                           zFract="0.03368894"/>
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                           id="a50"
                           x3="7.6841"
                           xFract="0.86931746"
                           y3="7.13722"
                           yFract="0.80744784"
                           z3="1.27549"
                           zFract="0.15414658"/>
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                           x3="5.55539"
                           xFract="0.62849228"
                           y3="5.91328"
                           yFract="0.66898108"
                           z3="2.58754"
                           zFract="0.31271154"/>
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                           id="a52"
                           x3="7.11609"
                           xFract="0.80505736"
                           y3="7.00989"
                           yFract="0.79304275"
                           z3="3.83119"
                           zFract="0.46301017"/>
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                           x3="5.99562"
                           xFract="0.67829637"
                           y3="6.15317"
                           yFract="0.69612031"
                           z3="5.65222"
                           zFract="0.68308681"/>
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                           x3="7.68533"
                           xFract="0.86945661"
                           y3="6.85546"
                           yFract="0.77557177"
                           z3="7.15379"
                           zFract="0.8645558"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s33s34;s18s31s35;;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s40;s11s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s34s44s49;s3s17s39s41s50s51;s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16716"
                           xFract="0.01891114"
                           y3="0.14057"
                           yFract="0.01590296"
                           z3="8.20446"
                           zFract="0.99153224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21881"
                           xFract="0.13788639"
                           y3="1.89423"
                           yFract="0.21429799"
                           z3="1.42859"
                           zFract="0.17264915"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65175"
                           xFract="0.97878962"
                           y3="8.60986"
                           yFract="0.97405052"
                           z3="2.88203"
                           zFract="0.34830149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29876"
                           xFract="0.14693129"
                           y3="1.87858"
                           yFract="0.21252748"
                           z3="4.17815"
                           zFract="0.50494127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62681"
                           xFract="0.97596811"
                           y3="8.55317"
                           yFract="0.96763707"
                           z3="5.63246"
                           zFract="0.68069875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53025"
                           xFract="0.17312021"
                           y3="1.6709"
                           yFract="0.18903223"
                           z3="6.47783"
                           zFract="0.78286411"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66788"
                           xFract="0.98061444"
                           y3="2.98069"
                           yFract="0.33721137"
                           z3="8.1212"
                           zFract="0.98147004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.02534"
                           xFract="0.22913073"
                           y3="4.12893"
                           yFract="0.46711403"
                           z3="1.48404"
                           zFract="0.17935044"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55761"
                           xFract="0.96813938"
                           y3="3.42036"
                           yFract="0.3869521"
                           z3="2.90162"
                           zFract="0.350669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62408"
                           xFract="0.18373539"
                           y3="4.24198"
                           yFract="0.4799036"
                           z3="4.19912"
                           zFract="0.50747555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.44588"
                           xFract="0.95549914"
                           y3="3.03014"
                           yFract="0.34280574"
                           z3="5.72741"
                           zFract="0.69217373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82327"
                           xFract="0.20627015"
                           y3="4.26516"
                           yFract="0.482526"
                           z3="6.60004"
                           zFract="0.79763354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.45476"
                           xFract="0.0514479"
                           y3="5.55129"
                           yFract="0.62802844"
                           z3="8.21893"
                           zFract="0.99328098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5797"
                           xFract="0.17871459"
                           y3="7.58961"
                           yFract="0.85862762"
                           z3="1.11589"
                           zFract="0.13485847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.58456"
                           xFract="0.06613243"
                           y3="5.77125"
                           yFract="0.65291295"
                           z3="2.37827"
                           zFract="0.28742067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38848"
                           xFract="0.15708149"
                           y3="7.28607"
                           yFract="0.82428754"
                           z3="4.24258"
                           zFract="0.51272782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68659"
                           xFract="0.98273114"
                           y3="5.69949"
                           yFract="0.6447946"
                           z3="5.23304"
                           zFract="0.63242771"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64801"
                           xFract="0.18644264"
                           y3="7.50465"
                           yFract="0.84901592"
                           z3="6.72464"
                           zFract="0.8126918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.64286"
                           xFract="0.29899199"
                           y3="0.45226"
                           yFract="0.05116507"
                           z3="8.23197"
                           zFract="0.9948569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5207"
                           xFract="0.51143575"
                           y3="1.20086"
                           yFract="0.13585567"
                           z3="1.34784"
                           zFract="0.16289028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45766"
                           xFract="0.27803995"
                           y3="0.33411"
                           yFract="0.03779853"
                           z3="2.77962"
                           zFract="0.33592495"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.72338"
                           xFract="0.53436534"
                           y3="1.24063"
                           yFract="0.14035493"
                           z3="4.29453"
                           zFract="0.51900612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86028"
                           xFract="0.32358914"
                           y3="0.15831"
                           yFract="0.01790992"
                           z3="5.28149"
                           zFract="0.63828303"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6892"
                           xFract="0.53049849"
                           y3="0.95808"
                           yFract="0.10838949"
                           z3="6.81895"
                           zFract="0.82408943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93878"
                           xFract="0.33247"
                           y3="2.70678"
                           yFract="0.30622338"
                           z3="8.21463"
                           zFract="0.99276132"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1764"
                           xFract="0.47248441"
                           y3="4.40574"
                           yFract="0.4984301"
                           z3="1.32899"
                           zFract="0.16061221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24508"
                           xFract="0.36712233"
                           y3="2.54386"
                           yFract="0.28779192"
                           z3="2.72698"
                           zFract="0.32956326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63663"
                           xFract="0.52455114"
                           y3="4.26926"
                           yFract="0.48298984"
                           z3="4.19343"
                           zFract="0.5067879"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4546"
                           xFract="0.39082574"
                           y3="2.78517"
                           yFract="0.3150918"
                           z3="5.72298"
                           zFract="0.69163835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.60964"
                           xFract="0.52149771"
                           y3="4.67226"
                           yFract="0.52858203"
                           z3="6.79596"
                           zFract="0.82131103"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7863"
                           xFract="0.31521964"
                           y3="5.78684"
                           yFract="0.65467668"
                           z3="8.18517"
                           zFract="0.98920099"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.95468"
                           xFract="0.44740078"
                           y3="7.68075"
                           yFract="0.86893847"
                           z3="1.4567"
                           zFract="0.17604632"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89772"
                           xFract="0.32782481"
                           y3="6.12876"
                           yFract="0.69335876"
                           z3="2.93244"
                           zFract="0.35439368"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4794"
                           xFract="0.5067634"
                           y3="7.66979"
                           yFract="0.86769854"
                           z3="3.96986"
                           zFract="0.47976883"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.27486"
                           xFract="0.3704914"
                           y3="6.02946"
                           yFract="0.68212476"
                           z3="5.5568"
                           zFract="0.67155503"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.05995"
                           xFract="0.45931019"
                           y3="7.60512"
                           yFract="0.86038229"
                           z3="7.0338"
                           zFract="0.85005466"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09554"
                           xFract="0.68960052"
                           y3="8.53817"
                           yFract="0.96594009"
                           z3="0.03318"
                           zFract="0.0040099"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.60065"
                           xFract="0.85987659"
                           y3="1.65938"
                           yFract="0.18772895"
                           z3="1.46915"
                           zFract="0.17755094"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.28967"
                           xFract="0.71156283"
                           y3="8.80341"
                           yFract="0.99594722"
                           z3="2.37125"
                           zFract="0.28657228"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04522"
                           xFract="0.7970397"
                           y3="1.71105"
                           yFract="0.19357448"
                           z3="4.2279"
                           zFract="0.5109537"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.32482"
                           xFract="0.71553942"
                           y3="8.51114"
                           yFract="0.96288213"
                           z3="5.61945"
                           zFract="0.67912646"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08176"
                           xFract="0.80117354"
                           y3="1.33822"
                           yFract="0.15139548"
                           z3="7.11543"
                           zFract="0.85991988"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50459"
                           xFract="0.62274517"
                           y3="3.00317"
                           yFract="0.33975457"
                           z3="0.12655"
                           zFract="0.01529393"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36518"
                           xFract="0.83323741"
                           y3="4.77276"
                           yFract="0.5399518"
                           z3="1.32675"
                           zFract="0.1603415"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7041"
                           xFract="0.64531614"
                           y3="2.82123"
                           yFract="0.31917134"
                           z3="2.58329"
                           zFract="0.31219792"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.95143"
                           xFract="0.78642905"
                           y3="4.38735"
                           yFract="0.4963496"
                           z3="4.46226"
                           zFract="0.53927677"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84657"
                           xFract="0.66143405"
                           y3="2.84867"
                           yFract="0.32227568"
                           z3="5.9568"
                           zFract="0.71989616"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.24784"
                           xFract="0.8199625"
                           y3="4.52442"
                           yFract="0.5118566"
                           z3="7.11569"
                           zFract="0.8599513"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.44609"
                           xFract="0.61612695"
                           y3="6.25863"
                           yFract="0.70805121"
                           z3="0.26887"
                           zFract="0.0324937"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6904"
                           xFract="0.87003019"
                           y3="7.12476"
                           yFract="0.80603822"
                           z3="1.27195"
                           zFract="0.15371876"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.55318"
                           xFract="0.62824226"
                           y3="5.91879"
                           yFract="0.66960444"
                           z3="2.59915"
                           zFract="0.31411464"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11861"
                           xFract="0.80534245"
                           y3="6.99787"
                           yFract="0.7916829"
                           z3="3.83171"
                           zFract="0.46307301"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98094"
                           xFract="0.67663559"
                           y3="6.1625"
                           yFract="0.69717584"
                           z3="5.66239"
                           zFract="0.68431588"/>
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                           id="a54"
                           x3="7.68377"
                           xFract="0.86928012"
                           y3="6.85243"
                           yFract="0.77522898"
                           z3="7.15982"
                           zFract="0.86528454"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="0.16589"
                           xFract="0.01876746"
                           y3="0.14777"
                           yFract="0.01671751"
                           z3="8.20165"
                           zFract="0.99119265"/>
                     <atom elementType="Cu"
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                           y3="1.90366"
                           yFract="0.21536483"
                           z3="1.43007"
                           zFract="0.17282801"/>
                     <atom elementType="Cu"
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                           xFract="0.98043343"
                           y3="8.62251"
                           yFract="0.97548164"
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                     <atom elementType="Cu"
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                           y3="1.88451"
                           yFract="0.21319835"
                           z3="4.17408"
                           zFract="0.5044494"/>
                     <atom elementType="Cu"
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                           x3="8.62011"
                           xFract="0.97521012"
                           y3="8.56252"
                           yFract="0.96869485"
                           z3="5.62999"
                           zFract="0.68040025"/>
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                           xFract="0.17255342"
                           y3="1.67179"
                           yFract="0.18913292"
                           z3="6.49089"
                           zFract="0.78444245"/>
                     <atom elementType="Cu"
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                           x3="8.66919"
                           xFract="0.98076264"
                           y3="2.99207"
                           yFract="0.33849881"
                           z3="8.11251"
                           zFract="0.98041983"/>
                     <atom elementType="Cu"
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                           x3="2.03952"
                           xFract="0.23073494"
                           y3="4.10275"
                           yFract="0.46415224"
                           z3="1.48803"
                           zFract="0.17983264"/>
                     <atom elementType="Cu"
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                           x3="8.55325"
                           xFract="0.96764612"
                           y3="3.42483"
                           yFract="0.3874578"
                           z3="2.89865"
                           zFract="0.35031007"/>
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                           x3="1.62733"
                           xFract="0.18410307"
                           y3="4.24336"
                           yFract="0.48005972"
                           z3="4.18641"
                           zFract="0.50593951"/>
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                           x3="8.43127"
                           xFract="0.95384628"
                           y3="3.04394"
                           yFract="0.34436696"
                           z3="5.72159"
                           zFract="0.69147037"/>
                     <atom elementType="Cu"
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                           xFract="0.20739242"
                           y3="4.27188"
                           yFract="0.48328625"
                           z3="6.60826"
                           zFract="0.79862695"/>
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                           y3="5.52915"
                           yFract="0.62552369"
                           z3="8.22383"
                           zFract="0.99387316"/>
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                           xFract="0.17772469"
                           y3="7.59769"
                           yFract="0.85954172"
                           z3="1.13042"
                           zFract="0.13661446"/>
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                           xFract="0.06491174"
                           y3="5.76412"
                           yFract="0.65210632"
                           z3="2.39189"
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                           z3="4.24849"
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                           y3="7.50221"
                           yFract="0.84873988"
                           z3="6.7319"
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                           y3="0.45177"
                           yFract="0.05110964"
                           z3="8.2308"
                           zFract="0.99471551"/>
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                           y3="1.20565"
                           yFract="0.13639757"
                           z3="1.35328"
                           zFract="0.16354772"/>
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                           xFract="0.27767566"
                           y3="0.32079"
                           yFract="0.03629161"
                           z3="2.77681"
                           zFract="0.33558536"/>
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                           xFract="0.53565165"
                           y3="1.23314"
                           yFract="0.13950757"
                           z3="4.29004"
                           zFract="0.51846349"/>
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                           id="a23"
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                           xFract="0.32259924"
                           y3="0.15874"
                           yFract="0.01795857"
                           z3="5.2831"
                           zFract="0.63847761"/>
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                           y3="0.97465"
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                           y3="2.71562"
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                           y3="4.39667"
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                           zFract="0.15978799"/>
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                           y3="2.55602"
                           yFract="0.28916761"
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                           yFract="0.48328512"
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                           zFract="0.50616551"/>
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                           yFract="0.5300799"
                           z3="6.79827"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s40;s11s22s24s28s29s30s40s42s46;s7s11s17s30s46s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s49;s3s17s39s41s46s50s51;s30s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16345"
                           xFract="0.01849142"
                           y3="0.15523"
                           yFract="0.01756148"
                           z3="8.19839"
                           zFract="0.99079867"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2213"
                           xFract="0.13816809"
                           y3="1.9116"
                           yFract="0.2162631"
                           z3="1.43231"
                           zFract="0.17309872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68139"
                           xFract="0.98214285"
                           y3="8.63594"
                           yFract="0.977001"
                           z3="2.89128"
                           zFract="0.34941938"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26067"
                           xFract="0.14262209"
                           y3="1.88962"
                           yFract="0.21377645"
                           z3="4.16955"
                           zFract="0.50390193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61453"
                           xFract="0.97457885"
                           y3="8.5726"
                           yFract="0.96983522"
                           z3="5.62695"
                           zFract="0.68003285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51849"
                           xFract="0.17178978"
                           y3="1.67252"
                           yFract="0.1892155"
                           z3="6.50481"
                           zFract="0.78612472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67167"
                           xFract="0.98104321"
                           y3="3.00339"
                           yFract="0.33977946"
                           z3="8.10438"
                           zFract="0.97943729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.04928"
                           xFract="0.23183911"
                           y3="4.07874"
                           yFract="0.46143594"
                           z3="1.49278"
                           zFract="0.18040669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54929"
                           xFract="0.96719812"
                           y3="3.42865"
                           yFract="0.38788997"
                           z3="2.89596"
                           zFract="0.34998497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63137"
                           xFract="0.18456012"
                           y3="4.24539"
                           yFract="0.48028938"
                           z3="4.17388"
                           zFract="0.50442523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.41845"
                           xFract="0.95239593"
                           y3="3.05706"
                           yFract="0.34585126"
                           z3="5.71518"
                           zFract="0.6906957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84159"
                           xFract="0.20834273"
                           y3="4.27827"
                           yFract="0.48400916"
                           z3="6.61621"
                           zFract="0.79958773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.48954"
                           xFract="0.05538263"
                           y3="5.50747"
                           yFract="0.62307099"
                           z3="8.22858"
                           zFract="0.99444721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56169"
                           xFract="0.17667708"
                           y3="7.60403"
                           yFract="0.86025898"
                           z3="1.14537"
                           zFract="0.13842121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.5623"
                           xFract="0.06361411"
                           y3="5.75736"
                           yFract="0.65134154"
                           z3="2.40639"
                           zFract="0.29081905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3795"
                           xFract="0.15606557"
                           y3="7.28769"
                           yFract="0.82447081"
                           z3="4.25421"
                           zFract="0.51413334"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.69625"
                           xFract="0.98382399"
                           y3="5.67694"
                           yFract="0.64224347"
                           z3="5.22947"
                           zFract="0.63199627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65083"
                           xFract="0.18676167"
                           y3="7.4990"
                           yFract="0.84837673"
                           z3="6.73959"
                           zFract="0.81449855"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62518"
                           xFract="0.29699181"
                           y3="0.45033"
                           yFract="0.05094673"
                           z3="8.22947"
                           zFract="0.99455477"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52769"
                           xFract="0.51222654"
                           y3="1.20936"
                           yFract="0.13681729"
                           z3="1.35763"
                           zFract="0.16407343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45192"
                           xFract="0.27739057"
                           y3="0.3066"
                           yFract="0.03468627"
                           z3="2.77451"
                           zFract="0.3353074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74569"
                           xFract="0.53688931"
                           y3="1.22602"
                           yFract="0.13870207"
                           z3="4.28486"
                           zFract="0.51783747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84303"
                           xFract="0.32163762"
                           y3="0.15895"
                           yFract="0.01798233"
                           z3="5.28444"
                           zFract="0.63863955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71079"
                           xFract="0.53294101"
                           y3="0.99157"
                           yFract="0.11217828"
                           z3="6.83218"
                           zFract="0.82568832"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94406"
                           xFract="0.33306734"
                           y3="2.72489"
                           yFract="0.3082722"
                           z3="8.19375"
                           zFract="0.99023791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1785"
                           xFract="0.47272198"
                           y3="4.38897"
                           yFract="0.49653287"
                           z3="1.31637"
                           zFract="0.15908705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.26593"
                           xFract="0.36948113"
                           y3="2.56867"
                           yFract="0.29059873"
                           z3="2.73735"
                           zFract="0.33081651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61929"
                           xFract="0.52258943"
                           y3="4.27494"
                           yFract="0.48363243"
                           z3="4.18323"
                           zFract="0.5055552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4678"
                           xFract="0.39231909"
                           y3="2.76628"
                           yFract="0.31295474"
                           z3="5.72753"
                           zFract="0.69218823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.59986"
                           xFract="0.52039128"
                           y3="4.69723"
                           yFract="0.53140694"
                           z3="6.80226"
                           zFract="0.8220724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80532"
                           xFract="0.31737141"
                           y3="5.7812"
                           yFract="0.65403861"
                           z3="8.15914"
                           zFract="0.98605519"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94826"
                           xFract="0.44667448"
                           y3="7.66905"
                           yFract="0.86761482"
                           z3="1.44778"
                           zFract="0.17496832"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92062"
                           xFract="0.33041553"
                           y3="6.11288"
                           yFract="0.69156223"
                           z3="2.90731"
                           zFract="0.35135665"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49267"
                           xFract="0.50826466"
                           y3="7.67907"
                           yFract="0.8687484"
                           z3="3.96001"
                           zFract="0.47857843"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.28022"
                           xFract="0.37109779"
                           y3="6.01117"
                           yFract="0.68005557"
                           z3="5.54227"
                           zFract="0.66979904"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.04771"
                           xFract="0.45792545"
                           y3="7.57162"
                           yFract="0.85659237"
                           z3="7.04898"
                           zFract="0.85188921"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09893"
                           xFract="0.68998404"
                           y3="8.49968"
                           yFract="0.96158564"
                           z3="0.04192"
                           zFract="0.00506615"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.60914"
                           xFract="0.86083708"
                           y3="1.66307"
                           yFract="0.1881464"
                           z3="1.47474"
                           zFract="0.17822651"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.27868"
                           xFract="0.71031951"
                           y3="8.77858"
                           yFract="0.99313815"
                           z3="2.3550"
                           zFract="0.28460842"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05479"
                           xFract="0.79812237"
                           y3="1.7319"
                           yFract="0.19593328"
                           z3="4.22658"
                           zFract="0.51079417"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.33085"
                           xFract="0.7162216"
                           y3="8.52262"
                           yFract="0.96418089"
                           z3="5.62137"
                           zFract="0.6793585"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10251"
                           xFract="0.80352103"
                           y3="1.33595"
                           yFract="0.15113867"
                           z3="7.11738"
                           zFract="0.86015554"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51124"
                           xFract="0.6234975"
                           y3="2.99449"
                           yFract="0.33877259"
                           z3="0.1377"
                           zFract="0.01664144"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36989"
                           xFract="0.83377026"
                           y3="4.77728"
                           yFract="0.54046315"
                           z3="1.32045"
                           zFract="0.15958012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7023"
                           xFract="0.6451125"
                           y3="2.8336"
                           yFract="0.32057078"
                           z3="2.56771"
                           zFract="0.31031503"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.91418"
                           xFract="0.78221488"
                           y3="4.41079"
                           yFract="0.49900141"
                           z3="4.44645"
                           zFract="0.53736608"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84597"
                           xFract="0.66136617"
                           y3="2.85176"
                           yFract="0.32262526"
                           z3="5.94978"
                           zFract="0.71904778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.22304"
                           xFract="0.81715683"
                           y3="4.52875"
                           yFract="0.51234646"
                           z3="7.1309"
                           zFract="0.86178947"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.43203"
                           xFract="0.61453632"
                           y3="6.2610"
                           yFract="0.70831934"
                           z3="0.24684"
                           zFract="0.02983131"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.70272"
                           xFract="0.87142398"
                           y3="7.10184"
                           yFract="0.80344523"
                           z3="1.26552"
                           zFract="0.15294168"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.5476"
                           xFract="0.62761098"
                           y3="5.92802"
                           yFract="0.67064865"
                           z3="2.62154"
                           zFract="0.31682054"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.12871"
                           xFract="0.80648509"
                           y3="6.97669"
                           yFract="0.78928676"
                           z3="3.83262"
                           zFract="0.46318299"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94884"
                           xFract="0.67300406"
                           y3="6.18069"
                           yFract="0.69923371"
                           z3="5.68227"
                           zFract="0.68671843"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68059"
                           xFract="0.86892036"
                           y3="6.85193"
                           yFract="0.77517242"
                           z3="7.17087"
                           zFract="0.86661996"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s11s22s24s28s29s30s40s42s46;s7s11s17s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s49;s3s17s39s41s46s50s51;s30s35s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15992"
                           xFract="0.01809207"
                           y3="0.16287"
                           yFract="0.01842581"
                           z3="8.19476"
                           zFract="0.99035997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22162"
                           xFract="0.13820429"
                           y3="1.91793"
                           yFract="0.21697922"
                           z3="1.43525"
                           zFract="0.17345403"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69684"
                           xFract="0.98389074"
                           y3="8.65006"
                           yFract="0.97859843"
                           z3="2.89593"
                           zFract="0.34998135"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24143"
                           xFract="0.14044544"
                           y3="1.89387"
                           yFract="0.21425727"
                           z3="4.16466"
                           zFract="0.50331096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61015"
                           xFract="0.97408333"
                           y3="8.58335"
                           yFract="0.97105139"
                           z3="5.62341"
                           zFract="0.67960504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51003"
                           xFract="0.17083269"
                           y3="1.6732"
                           yFract="0.18929243"
                           z3="6.51932"
                           zFract="0.7878783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67527"
                           xFract="0.98145048"
                           y3="3.01456"
                           yFract="0.34104315"
                           z3="8.09686"
                           zFract="0.97852848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.05462"
                           xFract="0.23244323"
                           y3="4.05727"
                           yFract="0.45900699"
                           z3="1.49829"
                           zFract="0.18107259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54569"
                           xFract="0.96679084"
                           y3="3.43184"
                           yFract="0.38825086"
                           z3="2.89356"
                           zFract="0.34969493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63624"
                           xFract="0.18511107"
                           y3="4.24801"
                           yFract="0.48058579"
                           z3="4.16163"
                           zFract="0.50294478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.40745"
                           xFract="0.95115148"
                           y3="3.06954"
                           yFract="0.34726314"
                           z3="5.70824"
                           zFract="0.68985698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84852"
                           xFract="0.20912673"
                           y3="4.28419"
                           yFract="0.4846789"
                           z3="6.62363"
                           zFract="0.80048446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.50545"
                           xFract="0.05718256"
                           y3="5.48637"
                           yFract="0.62068391"
                           z3="8.23322"
                           zFract="0.99500797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5519"
                           xFract="0.17556952"
                           y3="7.60854"
                           yFract="0.86076921"
                           z3="1.16062"
                           zFract="0.14026422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.55034"
                           xFract="0.06226105"
                           y3="5.75094"
                           yFract="0.65061524"
                           z3="2.42166"
                           zFract="0.29266447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37529"
                           xFract="0.15558928"
                           y3="7.28879"
                           yFract="0.82459525"
                           z3="4.2597"
                           zFract="0.51479682"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.70246"
                           xFract="0.98452654"
                           y3="5.66636"
                           yFract="0.64104653"
                           z3="5.22906"
                           zFract="0.63194672"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65041"
                           xFract="0.18671415"
                           y3="7.49505"
                           yFract="0.84792986"
                           z3="6.74764"
                           zFract="0.81547142"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61785"
                           xFract="0.29616256"
                           y3="0.44806"
                           yFract="0.05068992"
                           z3="8.22804"
                           zFract="0.99438195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53057"
                           xFract="0.51255236"
                           y3="1.21193"
                           yFract="0.13710804"
                           z3="1.36088"
                           zFract="0.1644662"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45013"
                           xFract="0.27718806"
                           y3="0.2919"
                           yFract="0.03302323"
                           z3="2.77282"
                           zFract="0.33510316"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75616"
                           xFract="0.5380738"
                           y3="1.21927"
                           yFract="0.13793843"
                           z3="4.27906"
                           zFract="0.51713653"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83486"
                           xFract="0.32071333"
                           y3="0.15901"
                           yFract="0.01798912"
                           z3="5.28554"
                           zFract="0.63877249"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71936"
                           xFract="0.53391055"
                           y3="1.00842"
                           yFract="0.11408455"
                           z3="6.83978"
                           zFract="0.8266068"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94889"
                           xFract="0.33361377"
                           y3="2.73434"
                           yFract="0.3093413"
                           z3="8.18225"
                           zFract="0.9888481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1827"
                           xFract="0.47319714"
                           y3="4.38278"
                           yFract="0.49583259"
                           z3="1.31157"
                           zFract="0.15850695"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27551"
                           xFract="0.37056494"
                           y3="2.58145"
                           yFract="0.29204455"
                           z3="2.74486"
                           zFract="0.33172411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60848"
                           xFract="0.52136647"
                           y3="4.27841"
                           yFract="0.484025"
                           z3="4.17829"
                           zFract="0.50495819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47315"
                           xFract="0.39292434"
                           y3="2.75723"
                           yFract="0.31193089"
                           z3="5.7280"
                           zFract="0.69224503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.59469"
                           xFract="0.51980638"
                           y3="4.70719"
                           yFract="0.53253373"
                           z3="6.80788"
                           zFract="0.82275159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81611"
                           xFract="0.3185921"
                           y3="5.77979"
                           yFract="0.65387909"
                           z3="8.14742"
                           zFract="0.9846388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94645"
                           xFract="0.44646971"
                           y3="7.66388"
                           yFract="0.86702993"
                           z3="1.44311"
                           zFract="0.17440393"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93242"
                           xFract="0.33175048"
                           y3="6.10334"
                           yFract="0.69048295"
                           z3="2.89505"
                           zFract="0.349875"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49925"
                           xFract="0.50900907"
                           y3="7.68329"
                           yFract="0.86922582"
                           z3="3.95586"
                           zFract="0.47807689"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.28054"
                           xFract="0.37113399"
                           y3="6.00267"
                           yFract="0.67909395"
                           z3="5.53194"
                           zFract="0.66855063"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.04344"
                           xFract="0.45744238"
                           y3="7.55619"
                           yFract="0.85484675"
                           z3="7.05658"
                           zFract="0.85280769"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10029"
                           xFract="0.69013789"
                           y3="8.48118"
                           yFract="0.9594927"
                           z3="0.04586"
                           zFract="0.00554231"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61234"
                           xFract="0.86119911"
                           y3="1.66462"
                           yFract="0.18832176"
                           z3="1.4770"
                           zFract="0.17849964"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.27205"
                           xFract="0.70956944"
                           y3="8.7661"
                           yFract="0.99172626"
                           z3="2.35014"
                           zFract="0.28402108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06193"
                           xFract="0.79893013"
                           y3="1.74028"
                           yFract="0.19688132"
                           z3="4.22489"
                           zFract="0.51058993"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.33165"
                           xFract="0.71631211"
                           y3="8.52784"
                           yFract="0.96477144"
                           z3="5.62135"
                           zFract="0.67935608"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11555"
                           xFract="0.80499627"
                           y3="1.33603"
                           yFract="0.15114772"
                           z3="7.11883"
                           zFract="0.86033078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51716"
                           xFract="0.62416724"
                           y3="2.98956"
                           yFract="0.33821485"
                           z3="0.14133"
                           zFract="0.01708013"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37047"
                           xFract="0.83383587"
                           y3="4.7777"
                           yFract="0.54051067"
                           z3="1.31728"
                           zFract="0.15919702"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70334"
                           xFract="0.64523015"
                           y3="2.84108"
                           yFract="0.32141701"
                           z3="2.5608"
                           zFract="0.30947994"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.89676"
                           xFract="0.78024412"
                           y3="4.4217"
                           yFract="0.50023568"
                           z3="4.43635"
                           zFract="0.53614547"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84571"
                           xFract="0.66133675"
                           y3="2.85449"
                           yFract="0.32293411"
                           z3="5.94506"
                           zFract="0.71847735"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.20938"
                           xFract="0.81561144"
                           y3="4.53175"
                           yFract="0.51268586"
                           z3="7.1381"
                           zFract="0.86265962"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.42688"
                           xFract="0.61395369"
                           y3="6.25997"
                           yFract="0.70820281"
                           z3="0.23521"
                           zFract="0.0284258"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.70888"
                           xFract="0.87212087"
                           y3="7.09162"
                           yFract="0.80228902"
                           z3="1.26285"
                           zFract="0.152619"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.54417"
                           xFract="0.62722294"
                           y3="5.93164"
                           yFract="0.67105819"
                           z3="2.63185"
                           zFract="0.31806653"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.13632"
                           xFract="0.80734602"
                           y3="6.96765"
                           yFract="0.78826405"
                           z3="3.83315"
                           zFract="0.46324704"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93178"
                           xFract="0.67107402"
                           y3="6.18974"
                           yFract="0.70025755"
                           z3="5.69181"
                           zFract="0.68787137"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.6793"
                           xFract="0.86877442"
                           y3="6.8541"
                           yFract="0.77541791"
                           z3="7.17577"
                           zFract="0.86721214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s11s22s24s28s29s30s40s42s46;s7s11s17s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s49;s3s17s39s41s46s50s51;s30s35s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15538"
                           xFract="0.01757845"
                           y3="0.1706"
                           yFract="0.01930032"
                           z3="8.19083"
                           zFract="0.98988502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22135"
                           xFract="0.13817375"
                           y3="1.92254"
                           yFract="0.21750076"
                           z3="1.43885"
                           zFract="0.1738891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71245"
                           xFract="0.98565673"
                           y3="8.66477"
                           yFract="0.9802626"
                           z3="2.90054"
                           zFract="0.35053848"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22218"
                           xFract="0.13826765"
                           y3="1.89721"
                           yFract="0.21463513"
                           z3="4.15947"
                           zFract="0.50268374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60703"
                           xFract="0.97373036"
                           y3="8.59472"
                           yFract="0.9723377"
                           z3="5.61939"
                           zFract="0.67911921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49992"
                           xFract="0.16968892"
                           y3="1.6739"
                           yFract="0.18937162"
                           z3="6.53418"
                           zFract="0.78967417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67997"
                           xFract="0.9819822"
                           y3="3.02549"
                           yFract="0.34227968"
                           z3="8.08998"
                           zFract="0.97769701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.05562"
                           xFract="0.23255636"
                           y3="4.03865"
                           yFract="0.45690048"
                           z3="1.50451"
                           zFract="0.1818243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5424"
                           xFract="0.96641864"
                           y3="3.43443"
                           yFract="0.38854387"
                           z3="2.89149"
                           zFract="0.34944476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64193"
                           xFract="0.18575479"
                           y3="4.25116"
                           yFract="0.48094215"
                           z3="4.14975"
                           zFract="0.50150905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.39824"
                           xFract="0.95010953"
                           y3="3.08148"
                           yFract="0.34861394"
                           z3="5.70083"
                           zFract="0.68896146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85403"
                           xFract="0.20975009"
                           y3="4.28953"
                           yFract="0.48528303"
                           z3="6.63028"
                           zFract="0.80128813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52022"
                           xFract="0.05885352"
                           y3="5.46597"
                           yFract="0.61837602"
                           z3="8.23784"
                           zFract="0.99556631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54156"
                           xFract="0.17439974"
                           y3="7.61121"
                           yFract="0.86107127"
                           z3="1.17605"
                           zFract="0.14212898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.53805"
                           xFract="0.06087066"
                           y3="5.74484"
                           yFract="0.64992513"
                           z3="2.43762"
                           zFract="0.29459329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37137"
                           xFract="0.15514581"
                           y3="7.28995"
                           yFract="0.82472649"
                           z3="4.26489"
                           zFract="0.51542404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.70946"
                           xFract="0.98531847"
                           y3="5.65618"
                           yFract="0.63989485"
                           z3="5.22957"
                           zFract="0.63200836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64872"
                           xFract="0.18652296"
                           y3="7.49038"
                           yFract="0.84740153"
                           z3="6.75599"
                           zFract="0.81648054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61163"
                           xFract="0.29545888"
                           y3="0.44503"
                           yFract="0.05034713"
                           z3="8.22659"
                           zFract="0.99420672"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53294"
                           xFract="0.51282048"
                           y3="1.21336"
                           yFract="0.13726982"
                           z3="1.36307"
                           zFract="0.16473087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.44911"
                           xFract="0.27707267"
                           y3="0.27698"
                           yFract="0.0313353"
                           z3="2.77179"
                           zFract="0.33497868"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76612"
                           xFract="0.5392006"
                           y3="1.21291"
                           yFract="0.13721891"
                           z3="4.27269"
                           zFract="0.5163667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82708"
                           xFract="0.31983316"
                           y3="0.15902"
                           yFract="0.01799025"
                           z3="5.28643"
                           zFract="0.63888005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72644"
                           xFract="0.53471152"
                           y3="1.02489"
                           yFract="0.11594784"
                           z3="6.8481"
                           zFract="0.82761229"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95516"
                           xFract="0.33432311"
                           y3="2.74381"
                           yFract="0.31041266"
                           z3="8.17009"
                           zFract="0.98737853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1889"
                           xFract="0.47389856"
                           y3="4.37817"
                           yFract="0.49531105"
                           z3="1.30771"
                           zFract="0.15804046"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28452"
                           xFract="0.37158426"
                           y3="2.59407"
                           yFract="0.29347228"
                           z3="2.75402"
                           zFract="0.33283112"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.59624"
                           xFract="0.51998174"
                           y3="4.28222"
                           yFract="0.48445603"
                           z3="4.1735"
                           zFract="0.5043793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47756"
                           xFract="0.39342325"
                           y3="2.74848"
                           yFract="0.31094099"
                           z3="5.72727"
                           zFract="0.69215681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.58941"
                           xFract="0.51920905"
                           y3="4.71518"
                           yFract="0.53343766"
                           z3="6.81504"
                           zFract="0.8236169"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82758"
                           xFract="0.31988973"
                           y3="5.77926"
                           yFract="0.65381913"
                           z3="8.13687"
                           zFract="0.9833638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94553"
                           xFract="0.44636563"
                           y3="7.65924"
                           yFract="0.866505"
                           z3="1.43826"
                           zFract="0.1738178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94419"
                           xFract="0.33308205"
                           y3="6.09285"
                           yFract="0.68929619"
                           z3="2.88309"
                           zFract="0.3484296"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50567"
                           xFract="0.50973537"
                           y3="7.6872"
                           yFract="0.86966817"
                           z3="3.95225"
                           zFract="0.47764061"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.27925"
                           xFract="0.37098805"
                           y3="5.99473"
                           yFract="0.67819568"
                           z3="5.51959"
                           zFract="0.66705809"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.04037"
                           xFract="0.45709506"
                           y3="7.54206"
                           yFract="0.85324819"
                           z3="7.06398"
                           zFract="0.853702"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10146"
                           xFract="0.69027026"
                           y3="8.4635"
                           yFract="0.95749252"
                           z3="0.0493"
                           zFract="0.00595804"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61482"
                           xFract="0.86147967"
                           y3="1.66593"
                           yFract="0.18846996"
                           z3="1.4789"
                           zFract="0.17872926"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.26491"
                           xFract="0.70876168"
                           y3="8.75361"
                           yFract="0.99031324"
                           z3="2.34742"
                           zFract="0.28369236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07053"
                           xFract="0.79990307"
                           y3="1.74731"
                           yFract="0.19767664"
                           z3="4.22245"
                           zFract="0.51029505"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.33099"
                           xFract="0.71623744"
                           y3="8.53272"
                           yFract="0.96532352"
                           z3="5.6207"
                           zFract="0.67927752"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13008"
                           xFract="0.80664008"
                           y3="1.33686"
                           yFract="0.15124162"
                           z3="7.12061"
                           zFract="0.8605459"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52479"
                           xFract="0.62503044"
                           y3="2.98426"
                           yFract="0.33761525"
                           z3="0.14356"
                           zFract="0.01734963"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36984"
                           xFract="0.8337646"
                           y3="4.77691"
                           yFract="0.54042129"
                           z3="1.31413"
                           zFract="0.15881633"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70571"
                           xFract="0.64549828"
                           y3="2.84939"
                           yFract="0.32235714"
                           z3="2.55459"
                           zFract="0.30872944"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.88021"
                           xFract="0.77837179"
                           y3="4.43218"
                           yFract="0.50142131"
                           z3="4.42494"
                           zFract="0.53476654"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84555"
                           xFract="0.66131865"
                           y3="2.85804"
                           yFract="0.32333573"
                           z3="5.93961"
                           zFract="0.7178187"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.19492"
                           xFract="0.81397556"
                           y3="4.53532"
                           yFract="0.51308974"
                           z3="7.14499"
                           zFract="0.86349229"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.42304"
                           xFract="0.61351926"
                           y3="6.25735"
                           yFract="0.7079064"
                           z3="0.22346"
                           zFract="0.02700577"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.71511"
                           xFract="0.87282568"
                           y3="7.08233"
                           yFract="0.80123803"
                           z3="1.26066"
                           zFract="0.15235433"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.54034"
                           xFract="0.62678964"
                           y3="5.93456"
                           yFract="0.67138853"
                           z3="2.64131"
                           zFract="0.3192098"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14564"
                           xFract="0.80840041"
                           y3="6.95969"
                           yFract="0.78736352"
                           z3="3.83383"
                           zFract="0.46332922"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91427"
                           xFract="0.66909308"
                           y3="6.19884"
                           yFract="0.70128705"
                           z3="5.70096"
                           zFract="0.68897717"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67838"
                           xFract="0.86867034"
                           y3="6.85766"
                           yFract="0.77582066"
                           z3="7.18017"
                           zFract="0.86774389"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4s20;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;s32;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s11s22s24s28s29s30s40s42s46;s7s11s17s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14993"
                           xFract="0.01696188"
                           y3="0.17834"
                           yFract="0.02017596"
                           z3="8.18671"
                           zFract="0.98938711"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22053"
                           xFract="0.13808098"
                           y3="1.9253"
                           yFract="0.217813"
                           z3="1.44305"
                           zFract="0.17439668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72801"
                           xFract="0.98741706"
                           y3="8.68003"
                           yFract="0.98198899"
                           z3="2.90507"
                           zFract="0.35108594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2030"
                           xFract="0.13609777"
                           y3="1.89961"
                           yFract="0.21490664"
                           z3="4.15408"
                           zFract="0.50203234"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6052"
                           xFract="0.97352333"
                           y3="8.60664"
                           yFract="0.97368624"
                           z3="5.61495"
                           zFract="0.67858262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48823"
                           xFract="0.16836641"
                           y3="1.67468"
                           yFract="0.18945987"
                           z3="6.54917"
                           zFract="0.79148576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68571"
                           xFract="0.98263158"
                           y3="3.03613"
                           yFract="0.3434834"
                           z3="8.08376"
                           zFract="0.97694531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.05252"
                           xFract="0.23220565"
                           y3="4.0231"
                           yFract="0.45514127"
                           z3="1.51135"
                           zFract="0.18265093"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.53939"
                           xFract="0.96607811"
                           y3="3.43647"
                           yFract="0.38877466"
                           z3="2.88976"
                           zFract="0.34923569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64845"
                           xFract="0.18649241"
                           y3="4.25477"
                           yFract="0.48135056"
                           z3="4.13831"
                           zFract="0.50012649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.39079"
                           xFract="0.9492667"
                           y3="3.09295"
                           yFract="0.34991156"
                           z3="5.69304"
                           zFract="0.68802002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85815"
                           xFract="0.21021619"
                           y3="4.29419"
                           yFract="0.48581022"
                           z3="6.63596"
                           zFract="0.80197457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53375"
                           xFract="0.0603842"
                           y3="5.44639"
                           yFract="0.61616089"
                           z3="8.2425"
                           zFract="0.99612949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53066"
                           xFract="0.1731666"
                           y3="7.61202"
                           yFract="0.86116291"
                           z3="1.19154"
                           zFract="0.14400099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.52552"
                           xFract="0.05945312"
                           y3="5.73909"
                           yFract="0.64927462"
                           z3="2.4542"
                           zFract="0.29659703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36781"
                           xFract="0.15474306"
                           y3="7.29107"
                           yFract="0.8248532"
                           z3="4.26973"
                           zFract="0.51600897"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.71716"
                           xFract="0.98618958"
                           y3="5.64635"
                           yFract="0.63878276"
                           z3="5.23099"
                           zFract="0.63217997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64575"
                           xFract="0.18618696"
                           y3="7.48503"
                           yFract="0.84679627"
                           z3="6.76456"
                           zFract="0.81751625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60654"
                           xFract="0.29488303"
                           y3="0.44134"
                           yFract="0.04992967"
                           z3="8.22517"
                           zFract="0.99403511"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53473"
                           xFract="0.51302299"
                           y3="1.21365"
                           yFract="0.13730263"
                           z3="1.36426"
                           zFract="0.16487469"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.44889"
                           xFract="0.27704778"
                           y3="0.2621"
                           yFract="0.02965189"
                           z3="2.77149"
                           zFract="0.33494242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.77555"
                           xFract="0.54026743"
                           y3="1.20695"
                           yFract="0.13654464"
                           z3="4.2658"
                           zFract="0.51553402"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81974"
                           xFract="0.31900277"
                           y3="0.15903"
                           yFract="0.01799138"
                           z3="5.28716"
                           zFract="0.63896827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73207"
                           xFract="0.53534846"
                           y3="1.04072"
                           yFract="0.11773872"
                           z3="6.8572"
                           zFract="0.82871205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96282"
                           xFract="0.3351897"
                           y3="2.75314"
                           yFract="0.31146818"
                           z3="8.15734"
                           zFract="0.98583766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19694"
                           xFract="0.47480814"
                           y3="4.37514"
                           yFract="0.49496826"
                           z3="1.30474"
                           zFract="0.15768153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.29295"
                           xFract="0.37253796"
                           y3="2.60627"
                           yFract="0.29485249"
                           z3="2.76484"
                           zFract="0.33413875"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58259"
                           xFract="0.51843749"
                           y3="4.2863"
                           yFract="0.48491761"
                           z3="4.16888"
                           zFract="0.50382096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48093"
                           xFract="0.39380451"
                           y3="2.74003"
                           yFract="0.30998502"
                           z3="5.72533"
                           zFract="0.69192236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.58405"
                           xFract="0.51860266"
                           y3="4.72103"
                           yFract="0.53409948"
                           z3="6.82361"
                           zFract="0.82465261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83958"
                           xFract="0.32124731"
                           y3="5.77957"
                           yFract="0.65385421"
                           z3="8.1277"
                           zFract="0.98225558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94546"
                           xFract="0.44635771"
                           y3="7.65515"
                           yFract="0.86604229"
                           z3="1.43322"
                           zFract="0.1732087"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9558"
                           xFract="0.33439551"
                           y3="6.0815"
                           yFract="0.68801214"
                           z3="2.87151"
                           zFract="0.34703012"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51186"
                           xFract="0.51043566"
                           y3="7.69081"
                           yFract="0.87007657"
                           z3="3.94919"
                           zFract="0.4772708"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.27639"
                           xFract="0.37066449"
                           y3="5.98743"
                           yFract="0.67736982"
                           z3="5.50528"
                           zFract="0.66532869"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.03844"
                           xFract="0.45687672"
                           y3="7.52945"
                           yFract="0.8518216"
                           z3="7.07101"
                           zFract="0.8545516"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1025"
                           xFract="0.69038792"
                           y3="8.44688"
                           yFract="0.95561227"
                           z3="0.05211"
                           zFract="0.00629764"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61657"
                           xFract="0.86167766"
                           y3="1.66698"
                           yFract="0.18858875"
                           z3="1.48043"
                           zFract="0.17891416"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.25743"
                           xFract="0.70791545"
                           y3="8.74113"
                           yFract="0.98890136"
                           z3="2.34679"
                           zFract="0.28361622"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08049"
                           xFract="0.80102986"
                           y3="1.7530"
                           yFract="0.19832036"
                           z3="4.21924"
                           zFract="0.50990711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.32889"
                           xFract="0.71599987"
                           y3="8.5373"
                           yFract="0.96584166"
                           z3="5.61946"
                           zFract="0.67912767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14585"
                           xFract="0.80842417"
                           y3="1.3384"
                           yFract="0.15141584"
                           z3="7.12269"
                           zFract="0.86079727"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53413"
                           xFract="0.62608709"
                           y3="2.9786"
                           yFract="0.33697492"
                           z3="0.14436"
                           zFract="0.01744632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36799"
                           xFract="0.83355531"
                           y3="4.77493"
                           yFract="0.54019729"
                           z3="1.31101"
                           zFract="0.15843927"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70943"
                           xFract="0.64591913"
                           y3="2.85848"
                           yFract="0.32338551"
                           z3="2.54914"
                           zFract="0.30807079"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.86458"
                           xFract="0.77660354"
                           y3="4.44232"
                           yFract="0.50256846"
                           z3="4.41232"
                           zFract="0.53324138"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84554"
                           xFract="0.66131752"
                           y3="2.86241"
                           yFract="0.32383011"
                           z3="5.93349"
                           zFract="0.71707908"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.17972"
                           xFract="0.81225595"
                           y3="4.53946"
                           yFract="0.5135581"
                           z3="7.15152"
                           zFract="0.86428146"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.42055"
                           xFract="0.61323756"
                           y3="6.25306"
                           yFract="0.70742107"
                           z3="0.21183"
                           zFract="0.02560026"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.72144"
                           xFract="0.87354181"
                           y3="7.07406"
                           yFract="0.80030242"
                           z3="1.25903"
                           zFract="0.15215734"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.53612"
                           xFract="0.62631222"
                           y3="5.9368"
                           yFract="0.67164195"
                           z3="2.64981"
                           zFract="0.32023705"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15663"
                           xFract="0.80964373"
                           y3="6.95283"
                           yFract="0.78658743"
                           z3="3.83472"
                           zFract="0.46343678"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89646"
                           xFract="0.6670782"
                           y3="6.20805"
                           yFract="0.702329"
                           z3="5.70964"
                           zFract="0.69002618"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67792"
                           xFract="0.8686183"
                           y3="6.86247"
                           yFract="0.77636483"
                           z3="7.18398"
                           zFract="0.86820434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s20s21s22s26;s27;s6s12s22s24s25s28;s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;s32;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14371"
                           xFract="0.0162582"
                           y3="0.18597"
                           yFract="0.02103915"
                           z3="8.18248"
                           zFract="0.9888759"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21923"
                           xFract="0.13793391"
                           y3="1.92612"
                           yFract="0.21790577"
                           z3="1.44777"
                           zFract="0.17496711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74339"
                           xFract="0.98915703"
                           y3="8.69577"
                           yFract="0.98376969"
                           z3="2.90948"
                           zFract="0.3516189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.18397"
                           xFract="0.13394487"
                           y3="1.90107"
                           yFract="0.21507182"
                           z3="4.14857"
                           zFract="0.50136644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60465"
                           xFract="0.9734611"
                           y3="8.61908"
                           yFract="0.9750936"
                           z3="5.6101"
                           zFract="0.67799648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47505"
                           xFract="0.16687533"
                           y3="1.6756"
                           yFract="0.18956395"
                           z3="6.56411"
                           zFract="0.7932913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69244"
                           xFract="0.98339296"
                           y3="3.04644"
                           yFract="0.34464979"
                           z3="8.07821"
                           zFract="0.97627457"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.04562"
                           xFract="0.23142504"
                           y3="4.01078"
                           yFract="0.45374749"
                           z3="1.51871"
                           zFract="0.18354041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5366"
                           xFract="0.96576247"
                           y3="3.43798"
                           yFract="0.38894549"
                           z3="2.88837"
                           zFract="0.3490677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65579"
                           xFract="0.1873228"
                           y3="4.25876"
                           yFract="0.48180196"
                           z3="4.12739"
                           zFract="0.49880678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.38505"
                           xFract="0.94861732"
                           y3="3.10404"
                           yFract="0.3511662"
                           z3="5.68493"
                           zFract="0.6870399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86094"
                           xFract="0.21053183"
                           y3="4.2981"
                           yFract="0.48625257"
                           z3="6.64051"
                           zFract="0.80252445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54597"
                           xFract="0.06176667"
                           y3="5.42774"
                           yFract="0.61405098"
                           z3="8.24728"
                           zFract="0.99670716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5192"
                           xFract="0.17187011"
                           y3="7.6110"
                           yFract="0.86104751"
                           z3="1.20695"
                           zFract="0.14586333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.51286"
                           xFract="0.05802087"
                           y3="5.73369"
                           yFract="0.64866371"
                           z3="2.47133"
                           zFract="0.29866723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36465"
                           xFract="0.15438556"
                           y3="7.29209"
                           yFract="0.82496859"
                           z3="4.2742"
                           zFract="0.51654918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.72546"
                           xFract="0.98712858"
                           y3="5.63683"
                           yFract="0.63770575"
                           z3="5.23332"
                           zFract="0.63246155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6415"
                           xFract="0.18570615"
                           y3="7.47904"
                           yFract="0.84611861"
                           z3="6.77331"
                           zFract="0.81857371"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6026"
                           xFract="0.29443729"
                           y3="0.43705"
                           yFract="0.04944433"
                           z3="8.22384"
                           zFract="0.99387437"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5359"
                           xFract="0.51315535"
                           y3="1.21287"
                           yFract="0.13721439"
                           z3="1.36449"
                           zFract="0.16490248"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.44951"
                           xFract="0.27711792"
                           y3="0.24745"
                           yFract="0.02799451"
                           z3="2.77197"
                           zFract="0.33500043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78445"
                           xFract="0.54127431"
                           y3="1.20143"
                           yFract="0.13592016"
                           z3="4.25845"
                           zFract="0.51464575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81286"
                           xFract="0.31822443"
                           y3="0.15911"
                           yFract="0.01800043"
                           z3="5.28777"
                           zFract="0.63904199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73632"
                           xFract="0.53582927"
                           y3="1.05571"
                           yFract="0.11943456"
                           z3="6.86709"
                           zFract="0.82990729"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97182"
                           xFract="0.33620788"
                           y3="2.76224"
                           yFract="0.31249768"
                           z3="8.14414"
                           zFract="0.9842424"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20658"
                           xFract="0.47589873"
                           y3="4.37366"
                           yFract="0.49480082"
                           z3="1.3026"
                           zFract="0.1574229"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.3008"
                           xFract="0.37342604"
                           y3="2.61784"
                           yFract="0.29616143"
                           z3="2.77731"
                           zFract="0.33564578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.56757"
                           xFract="0.51673824"
                           y3="4.29063"
                           yFract="0.48540747"
                           z3="4.16448"
                           zFract="0.50328921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48319"
                           xFract="0.39406019"
                           y3="2.73191"
                           yFract="0.30906639"
                           z3="5.72216"
                           zFract="0.69153925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.57859"
                           xFract="0.51798496"
                           y3="4.72462"
                           yFract="0.53450562"
                           z3="6.83343"
                           zFract="0.82583938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85191"
                           xFract="0.32264223"
                           y3="5.78063"
                           yFract="0.65397413"
                           z3="8.12008"
                           zFract="0.98133468"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94619"
                           xFract="0.44644029"
                           y3="7.65163"
                           yFract="0.86564406"
                           z3="1.42794"
                           zFract="0.1725706"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9671"
                           xFract="0.3356739"
                           y3="6.06937"
                           yFract="0.68663985"
                           z3="2.86033"
                           zFract="0.34567899"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51775"
                           xFract="0.51110201"
                           y3="7.6941"
                           yFract="0.87044878"
                           z3="3.94669"
                           zFract="0.47696867"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.2720"
                           xFract="0.37016784"
                           y3="5.98083"
                           yFract="0.67662315"
                           z3="5.48912"
                           zFract="0.66337571"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.03759"
                           xFract="0.45678056"
                           y3="7.51857"
                           yFract="0.85059072"
                           z3="7.07749"
                           zFract="0.85533472"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10343"
                           xFract="0.69049313"
                           y3="8.4315"
                           yFract="0.9538723"
                           z3="0.05419"
                           zFract="0.00654902"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61757"
                           xFract="0.86179079"
                           y3="1.66775"
                           yFract="0.18867586"
                           z3="1.48159"
                           zFract="0.17905435"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.24976"
                           xFract="0.70704773"
                           y3="8.72866"
                           yFract="0.9874906"
                           z3="2.34819"
                           zFract="0.28378542"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09172"
                           xFract="0.80230034"
                           y3="1.75737"
                           yFract="0.19881475"
                           z3="4.21524"
                           zFract="0.5094237"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.32542"
                           xFract="0.7156073"
                           y3="8.54162"
                           yFract="0.96633039"
                           z3="5.61766"
                           zFract="0.67891013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16264"
                           xFract="0.81032366"
                           y3="1.34062"
                           yFract="0.151667"
                           z3="7.12501"
                           zFract="0.86107765"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54513"
                           xFract="0.62733154"
                           y3="2.97259"
                           yFract="0.336295"
                           z3="0.14372"
                           zFract="0.01736897"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36492"
                           xFract="0.83320799"
                           y3="4.77178"
                           yFract="0.53984093"
                           z3="1.30796"
                           zFract="0.15807067"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71449"
                           xFract="0.64649158"
                           y3="2.8683"
                           yFract="0.32449646"
                           z3="2.5445"
                           zFract="0.30751004"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.84993"
                           xFract="0.77494615"
                           y3="4.45218"
                           yFract="0.50368394"
                           z3="4.3986"
                           zFract="0.53158328"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84573"
                           xFract="0.66133902"
                           y3="2.86757"
                           yFract="0.32441388"
                           z3="5.92672"
                           zFract="0.71626091"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.16385"
                           xFract="0.81046054"
                           y3="4.54417"
                           yFract="0.51409096"
                           z3="7.15766"
                           zFract="0.8650235"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.41948"
                           xFract="0.61311651"
                           y3="6.24708"
                           yFract="0.70674454"
                           z3="0.20049"
                           zFract="0.02422978"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.72791"
                           xFract="0.87427377"
                           y3="7.06684"
                           yFract="0.79948561"
                           z3="1.25803"
                           zFract="0.15203649"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.53161"
                           xFract="0.625802"
                           y3="5.93838"
                           yFract="0.6718207"
                           z3="2.65727"
                           zFract="0.32113861"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.16925"
                           xFract="0.81107146"
                           y3="6.94704"
                           yFract="0.7859324"
                           z3="3.83586"
                           zFract="0.46357455"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87849"
                           xFract="0.66504522"
                           y3="6.21738"
                           yFract="0.70338452"
                           z3="5.71778"
                           zFract="0.69100992"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67803"
                           xFract="0.86863075"
                           y3="6.86839"
                           yFract="0.77703457"
                           z3="7.18712"
                           zFract="0.86858382"/>
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                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s24s25s28;s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;s32;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13684"
                           xFract="0.01548098"
                           y3="0.19338"
                           yFract="0.02187746"
                           z3="8.17827"
                           zFract="0.98836711"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21749"
                           xFract="0.13773706"
                           y3="1.92491"
                           yFract="0.21776888"
                           z3="1.45296"
                           zFract="0.17559433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75842"
                           xFract="0.99085741"
                           y3="8.71196"
                           yFract="0.9856013"
                           z3="2.91376"
                           zFract="0.35213615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.16514"
                           xFract="0.1318146"
                           y3="1.90157"
                           yFract="0.21512838"
                           z3="4.14302"
                           zFract="0.50069571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60537"
                           xFract="0.97354256"
                           y3="8.63201"
                           yFract="0.97655639"
                           z3="5.60488"
                           zFract="0.67736563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46047"
                           xFract="0.16522586"
                           y3="1.6767"
                           yFract="0.18968839"
                           z3="6.57881"
                           zFract="0.79506783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70006"
                           xFract="0.98425503"
                           y3="3.05638"
                           yFract="0.34577433"
                           z3="8.07335"
                           zFract="0.97568723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.03534"
                           xFract="0.23026205"
                           y3="4.00173"
                           yFract="0.45272364"
                           z3="1.52645"
                           zFract="0.18447581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.53401"
                           xFract="0.96546946"
                           y3="3.43899"
                           yFract="0.38905975"
                           z3="2.88733"
                           zFract="0.34894201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66397"
                           xFract="0.18824822"
                           y3="4.26303"
                           yFract="0.48228503"
                           z3="4.11703"
                           zFract="0.49755474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.38093"
                           xFract="0.94815122"
                           y3="3.11484"
                           yFract="0.35238802"
                           z3="5.67657"
                           zFract="0.68602957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86245"
                           xFract="0.21070266"
                           y3="4.30119"
                           yFract="0.48660215"
                           z3="6.64377"
                           zFract="0.80291843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55684"
                           xFract="0.06299641"
                           y3="5.41015"
                           yFract="0.61206099"
                           z3="8.25226"
                           zFract="0.99730901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50719"
                           xFract="0.17051139"
                           y3="7.60817"
                           yFract="0.86072735"
                           z3="1.22216"
                           zFract="0.1477015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.50012"
                           xFract="0.05657957"
                           y3="5.72867"
                           yFract="0.64809579"
                           z3="2.48895"
                           zFract="0.30079666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36192"
                           xFract="0.15407671"
                           y3="7.29294"
                           yFract="0.82506475"
                           z3="4.27825"
                           zFract="0.51703864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73428"
                           xFract="0.9881264"
                           y3="5.62757"
                           yFract="0.63665814"
                           z3="5.23655"
                           zFract="0.63285191"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63598"
                           xFract="0.18508166"
                           y3="7.47242"
                           yFract="0.84536968"
                           z3="6.78217"
                           zFract="0.81964447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59979"
                           xFract="0.29411939"
                           y3="0.43222"
                           yFract="0.0488979"
                           z3="8.22267"
                           zFract="0.99373297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53643"
                           xFract="0.51321531"
                           y3="1.2111"
                           yFract="0.13701414"
                           z3="1.36387"
                           zFract="0.16482755"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45103"
                           xFract="0.27728988"
                           y3="0.23324"
                           yFract="0.0263869"
                           z3="2.77327"
                           zFract="0.33515754"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79283"
                           xFract="0.54222235"
                           y3="1.19638"
                           yFract="0.13534884"
                           z3="4.2507"
                           zFract="0.51370914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80644"
                           xFract="0.31749812"
                           y3="0.15931"
                           yFract="0.01802306"
                           z3="5.28833"
                           zFract="0.63910967"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73925"
                           xFract="0.53616074"
                           y3="1.06972"
                           yFract="0.12101954"
                           z3="6.87778"
                           zFract="0.83119921"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9821"
                           xFract="0.33737088"
                           y3="2.77104"
                           yFract="0.31349325"
                           z3="8.13064"
                           zFract="0.98261089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21752"
                           xFract="0.47713639"
                           y3="4.37362"
                           yFract="0.4947963"
                           z3="1.30124"
                           zFract="0.15725854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.30808"
                           xFract="0.37424965"
                           y3="2.62861"
                           yFract="0.29737986"
                           z3="2.79136"
                           zFract="0.33734377"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55126"
                           xFract="0.51489306"
                           y3="4.29516"
                           yFract="0.48591996"
                           z3="4.1603"
                           zFract="0.50278405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48428"
                           xFract="0.3941835"
                           y3="2.7241"
                           yFract="0.30818283"
                           z3="5.71777"
                           zFract="0.69100871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.57301"
                           xFract="0.51735368"
                           y3="4.72584"
                           yFract="0.53464364"
                           z3="6.84429"
                           zFract="0.82715184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86441"
                           xFract="0.32405638"
                           y3="5.78239"
                           yFract="0.65417324"
                           z3="8.11418"
                           zFract="0.98062165"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94768"
                           xFract="0.44660886"
                           y3="7.64866"
                           yFract="0.86530806"
                           z3="1.42243"
                           zFract="0.1719047"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97798"
                           xFract="0.33690478"
                           y3="6.05653"
                           yFract="0.68518724"
                           z3="2.84959"
                           zFract="0.34438103"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52327"
                           xFract="0.5117265"
                           y3="7.69704"
                           yFract="0.87078139"
                           z3="3.94475"
                           zFract="0.47673422"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.26615"
                           xFract="0.36950602"
                           y3="5.97498"
                           yFract="0.67596133"
                           z3="5.47127"
                           zFract="0.66121849"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.03772"
                           xFract="0.45679526"
                           y3="7.50957"
                           yFract="0.84957253"
                           z3="7.08326"
                           zFract="0.85603205"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10427"
                           xFract="0.69058816"
                           y3="8.41753"
                           yFract="0.95229185"
                           z3="0.05548"
                           zFract="0.00670492"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.6178"
                           xFract="0.86181681"
                           y3="1.6682"
                           yFract="0.18872677"
                           z3="1.48238"
                           zFract="0.17914982"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.24202"
                           xFract="0.70617209"
                           y3="8.71625"
                           yFract="0.98608663"
                           z3="2.35154"
                           zFract="0.28419027"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10411"
                           xFract="0.80370204"
                           y3="1.76041"
                           yFract="0.19915867"
                           z3="4.21045"
                           zFract="0.50884482"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.32064"
                           xFract="0.71506653"
                           y3="8.54576"
                           yFract="0.96679876"
                           z3="5.61536"
                           zFract="0.67863217"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18018"
                           xFract="0.81230799"
                           y3="1.34349"
                           yFract="0.15199169"
                           z3="7.1275"
                           zFract="0.86137858"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55776"
                           xFract="0.6287604"
                           y3="2.96625"
                           yFract="0.33557774"
                           z3="0.1417"
                           zFract="0.01712485"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36066"
                           xFract="0.83272605"
                           y3="4.7675"
                           yFract="0.53935672"
                           z3="1.30499"
                           zFract="0.15771174"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72086"
                           xFract="0.64721223"
                           y3="2.87878"
                           yFract="0.32568209"
                           z3="2.54071"
                           zFract="0.307052"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.83628"
                           xFract="0.7734019"
                           y3="4.46185"
                           yFract="0.50477793"
                           z3="4.38391"
                           zFract="0.52980795"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84616"
                           xFract="0.66138766"
                           y3="2.87347"
                           yFract="0.32508135"
                           z3="5.91933"
                           zFract="0.71536781"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.14742"
                           xFract="0.80860179"
                           y3="4.54942"
                           yFract="0.5146849"
                           z3="7.16335"
                           zFract="0.86571115"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.41989"
                           xFract="0.61316289"
                           y3="6.23939"
                           yFract="0.70587455"
                           z3="0.18962"
                           zFract="0.02291611"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.73454"
                           xFract="0.87502384"
                           y3="7.06071"
                           yFract="0.79879211"
                           z3="1.25771"
                           zFract="0.15199782"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.52688"
                           xFract="0.62526689"
                           y3="5.93938"
                           yFract="0.67193383"
                           z3="2.66363"
                           zFract="0.32190723"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.18342"
                           xFract="0.81267454"
                           y3="6.94231"
                           yFract="0.78539729"
                           z3="3.8373"
                           zFract="0.46374858"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86046"
                           xFract="0.66300545"
                           y3="6.22683"
                           yFract="0.70445362"
                           z3="5.7253"
                           zFract="0.69191873"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67877"
                           xFract="0.86871446"
                           y3="6.87528"
                           yFract="0.77781405"
                           z3="7.18953"
                           zFract="0.86887508"/>
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                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;s32;s9;s3s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12947"
                           xFract="0.0146472"
                           y3="0.20044"
                           yFract="0.02267617"
                           z3="8.17419"
                           zFract="0.98787403"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21538"
                           xFract="0.13749835"
                           y3="1.92161"
                           yFract="0.21739555"
                           z3="1.45855"
                           zFract="0.1762699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7730"
                           xFract="0.99250687"
                           y3="8.72852"
                           yFract="0.98747476"
                           z3="2.91787"
                           zFract="0.35263286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.14659"
                           xFract="0.129716"
                           y3="1.90111"
                           yFract="0.21507634"
                           z3="4.1375"
                           zFract="0.5000286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6073"
                           xFract="0.9737609"
                           y3="8.6454"
                           yFract="0.97807123"
                           z3="5.59931"
                           zFract="0.67669248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4446"
                           xFract="0.16343046"
                           y3="1.6780"
                           yFract="0.18983546"
                           z3="6.59314"
                           zFract="0.79679965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70852"
                           xFract="0.98521212"
                           y3="3.06593"
                           yFract="0.34685474"
                           z3="8.06916"
                           zFract="0.97518085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.0221"
                           xFract="0.22876418"
                           y3="3.99594"
                           yFract="0.45206861"
                           z3="1.53445"
                           zFract="0.18544263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5316"
                           xFract="0.96519681"
                           y3="3.43953"
                           yFract="0.38912084"
                           z3="2.88662"
                           zFract="0.34885621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67295"
                           xFract="0.18926415"
                           y3="4.26748"
                           yFract="0.48278847"
                           z3="4.10731"
                           zFract="0.49638005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.37836"
                           xFract="0.94786047"
                           y3="3.12544"
                           yFract="0.35358722"
                           z3="5.66805"
                           zFract="0.68499991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86276"
                           xFract="0.21073773"
                           y3="4.30346"
                           yFract="0.48685896"
                           z3="6.64562"
                           zFract="0.80314201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.56631"
                           xFract="0.06406777"
                           y3="5.39374"
                           yFract="0.61020449"
                           z3="8.25751"
                           zFract="0.99794349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.49466"
                           xFract="0.16909385"
                           y3="7.60358"
                           yFract="0.86020807"
                           z3="1.23704"
                           zFract="0.14949979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.48731"
                           xFract="0.05513035"
                           y3="5.72407"
                           yFract="0.64757538"
                           z3="2.50701"
                           zFract="0.30297926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35965"
                           xFract="0.1538199"
                           y3="7.29357"
                           yFract="0.82513603"
                           z3="4.28187"
                           zFract="0.51747612"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74355"
                           xFract="0.98917514"
                           y3="5.61855"
                           yFract="0.63563769"
                           z3="5.24069"
                           zFract="0.63335224"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62924"
                           xFract="0.18431915"
                           y3="7.46521"
                           yFract="0.844554"
                           z3="6.7911"
                           zFract="0.82072368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59807"
                           xFract="0.29392481"
                           y3="0.42689"
                           yFract="0.04829491"
                           z3="8.22171"
                           zFract="0.99361695"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53631"
                           xFract="0.51320174"
                           y3="1.20847"
                           yFract="0.13671661"
                           z3="1.36246"
                           zFract="0.16465715"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45349"
                           xFract="0.27756819"
                           y3="0.21964"
                           yFract="0.02484831"
                           z3="2.77542"
                           zFract="0.33541737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8007"
                           xFract="0.5431127"
                           y3="1.19184"
                           yFract="0.13483522"
                           z3="4.24258"
                           zFract="0.51272782"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80051"
                           xFract="0.31682725"
                           y3="0.15969"
                           yFract="0.01806605"
                           z3="5.28891"
                           zFract="0.63917976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74096"
                           xFract="0.5363542"
                           y3="1.08263"
                           yFract="0.12248008"
                           z3="6.88926"
                           zFract="0.8325866"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99356"
                           xFract="0.33866737"
                           y3="2.77952"
                           yFract="0.3144526"
                           z3="8.11704"
                           zFract="0.98096729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22947"
                           xFract="0.47848832"
                           y3="4.3749"
                           yFract="0.49494111"
                           z3="1.30059"
                           zFract="0.15717999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.31477"
                           xFract="0.3750065"
                           y3="2.63845"
                           yFract="0.29849308"
                           z3="2.80688"
                           zFract="0.3392194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53376"
                           xFract="0.51291325"
                           y3="4.29986"
                           yFract="0.48645168"
                           z3="4.15638"
                           zFract="0.5023103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48412"
                           xFract="0.3941654"
                           y3="2.71659"
                           yFract="0.30733321"
                           z3="5.71215"
                           zFract="0.69032952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56727"
                           xFract="0.5167043"
                           y3="4.72463"
                           yFract="0.53450675"
                           z3="6.85596"
                           zFract="0.8285622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87688"
                           xFract="0.32546713"
                           y3="5.78475"
                           yFract="0.65444023"
                           z3="8.11012"
                           zFract="0.98013099"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.94987"
                           xFract="0.44685662"
                           y3="7.64623"
                           yFract="0.86503315"
                           z3="1.41668"
                           zFract="0.17120979"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98834"
                           xFract="0.33807683"
                           y3="6.04309"
                           yFract="0.68366675"
                           z3="2.83929"
                           zFract="0.34313624"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52833"
                           xFract="0.51229895"
                           y3="7.69962"
                           yFract="0.87107327"
                           z3="3.94337"
                           zFract="0.47656744"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.25893"
                           xFract="0.36868921"
                           y3="5.96988"
                           yFract="0.67538435"
                           z3="5.45194"
                           zFract="0.6588824"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.03876"
                           xFract="0.45691292"
                           y3="7.50258"
                           yFract="0.84878174"
                           z3="7.08813"
                           zFract="0.8566206"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10506"
                           xFract="0.69067753"
                           y3="8.40513"
                           yFract="0.95088901"
                           z3="0.05597"
                           zFract="0.00676413"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61724"
                           xFract="0.86175345"
                           y3="1.66833"
                           yFract="0.18874148"
                           z3="1.48277"
                           zFract="0.17919696"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.23433"
                           xFract="0.70530211"
                           y3="8.70392"
                           yFract="0.98469172"
                           z3="2.35673"
                           zFract="0.2848175"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11756"
                           xFract="0.80522367"
                           y3="1.76214"
                           yFract="0.19935439"
                           z3="4.20489"
                           zFract="0.50817287"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.31467"
                           xFract="0.71439113"
                           y3="8.54976"
                           yFract="0.96725129"
                           z3="5.61262"
                           zFract="0.67830103"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19822"
                           xFract="0.81434889"
                           y3="1.34701"
                           yFract="0.15238991"
                           z3="7.13003"
                           zFract="0.86168433"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57195"
                           xFract="0.63036574"
                           y3="2.95961"
                           yFract="0.33482654"
                           z3="0.13835"
                           zFract="0.01671999"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35522"
                           xFract="0.83211061"
                           y3="4.76212"
                           yFract="0.53874807"
                           z3="1.30214"
                           zFract="0.15736731"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72848"
                           xFract="0.64807429"
                           y3="2.88987"
                           yFract="0.32693672"
                           z3="2.53779"
                           zFract="0.30669911"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.82366"
                           xFract="0.77197418"
                           y3="4.47139"
                           yFract="0.50585721"
                           z3="4.36836"
                           zFract="0.52792869"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84685"
                           xFract="0.66146573"
                           y3="2.88004"
                           yFract="0.32582463"
                           z3="5.91131"
                           zFract="0.71439857"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.13052"
                           xFract="0.80668986"
                           y3="4.55519"
                           yFract="0.51533767"
                           z3="7.16855"
                           zFract="0.86633958"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.42182"
                           xFract="0.61338124"
                           y3="6.23003"
                           yFract="0.70481564"
                           z3="0.17938"
                           zFract="0.02167858"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.74133"
                           xFract="0.875792"
                           y3="7.05568"
                           yFract="0.79822306"
                           z3="1.2581"
                           zFract="0.15204495"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.52205"
                           xFract="0.62472046"
                           y3="5.93985"
                           yFract="0.671987"
                           z3="2.66888"
                           zFract="0.32254171"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19906"
                           xFract="0.81444392"
                           y3="6.9386"
                           yFract="0.78497757"
                           z3="3.83907"
                           zFract="0.46396249"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8425"
                           xFract="0.6609736"
                           y3="6.23638"
                           yFract="0.70553403"
                           z3="5.73212"
                           zFract="0.69274295"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68019"
                           xFract="0.86887511"
                           y3="6.88304"
                           yFract="0.77869195"
                           z3="7.19111"
                           zFract="0.86906602"/>
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                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19s22s23;s6s12s19;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s29;s12s13s18s30;s14;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s3s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44s49;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12177"
                           xFract="0.01377608"
                           y3="0.2070"
                           yFract="0.02341832"
                           z3="8.17037"
                           zFract="0.98741237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21299"
                           xFract="0.13722796"
                           y3="1.91621"
                           yFract="0.21678463"
                           z3="1.46448"
                           zFract="0.17698656"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7870"
                           xFract="0.99409072"
                           y3="8.74542"
                           yFract="0.98938669"
                           z3="2.92182"
                           zFract="0.35311023"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.1284"
                           xFract="0.12765813"
                           y3="1.89972"
                           yFract="0.21491909"
                           z3="4.13209"
                           zFract="0.49937479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61039"
                           xFract="0.97411048"
                           y3="8.6592"
                           yFract="0.97963245"
                           z3="5.5934"
                           zFract="0.67597824"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42758"
                           xFract="0.16150495"
                           y3="1.67953"
                           yFract="0.19000856"
                           z3="6.60697"
                           zFract="0.79847105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7177"
                           xFract="0.98625067"
                           y3="3.07504"
                           yFract="0.34788537"
                           z3="8.06566"
                           zFract="0.97475787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.00638"
                           xFract="0.22698574"
                           y3="3.9933"
                           yFract="0.45176994"
                           z3="1.54255"
                           zFract="0.18642154"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52934"
                           xFract="0.96494113"
                           y3="3.43963"
                           yFract="0.38913216"
                           z3="2.88623"
                           zFract="0.34880908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68271"
                           xFract="0.19036832"
                           y3="4.27202"
                           yFract="0.48330209"
                           z3="4.09827"
                           zFract="0.49528754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.37724"
                           xFract="0.94773376"
                           y3="3.13592"
                           yFract="0.35477284"
                           z3="5.65943"
                           zFract="0.68395815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86194"
                           xFract="0.21064496"
                           y3="4.30489"
                           yFract="0.48702074"
                           z3="6.64598"
                           zFract="0.80318552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57438"
                           xFract="0.06498075"
                           y3="5.37866"
                           yFract="0.60849846"
                           z3="8.26309"
                           zFract="0.99861784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.48164"
                           xFract="0.16762087"
                           y3="7.59731"
                           yFract="0.85949873"
                           z3="1.25147"
                           zFract="0.1512437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.47448"
                           xFract="0.05367886"
                           y3="5.7199"
                           yFract="0.64710362"
                           z3="2.52546"
                           zFract="0.305209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35782"
                           xFract="0.15361287"
                           y3="7.29395"
                           yFract="0.82517902"
                           z3="4.28503"
                           zFract="0.51785802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75318"
                           xFract="0.9902646"
                           y3="5.60975"
                           yFract="0.63464213"
                           z3="5.24571"
                           zFract="0.63395892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62131"
                           xFract="0.18342201"
                           y3="7.45743"
                           yFract="0.84367383"
                           z3="6.80004"
                           zFract="0.82180411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.5974"
                           xFract="0.29384901"
                           y3="0.42113"
                           yFract="0.04764327"
                           z3="8.22098"
                           zFract="0.99352873"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53556"
                           xFract="0.51311689"
                           y3="1.2051"
                           yFract="0.13633535"
                           z3="1.36038"
                           zFract="0.16440578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.45692"
                           xFract="0.27795623"
                           y3="0.20676"
                           yFract="0.02339117"
                           z3="2.77841"
                           zFract="0.33577872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80807"
                           xFract="0.54394649"
                           y3="1.18786"
                           yFract="0.13438496"
                           z3="4.23415"
                           zFract="0.51170903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79504"
                           xFract="0.31620841"
                           y3="0.16028"
                           yFract="0.01813279"
                           z3="5.28956"
                           zFract="0.63925832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74155"
                           xFract="0.53642095"
                           y3="1.09437"
                           yFract="0.12380825"
                           z3="6.9015"
                           zFract="0.83406583"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00608"
                           xFract="0.34008379"
                           y3="2.78765"
                           yFract="0.31537237"
                           z3="8.10354"
                           zFract="0.97933578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2421"
                           xFract="0.47991718"
                           y3="4.37731"
                           yFract="0.49521375"
                           z3="1.3006"
                           zFract="0.1571812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.32085"
                           xFract="0.37569434"
                           y3="2.64728"
                           yFract="0.29949203"
                           z3="2.82368"
                           zFract="0.34124973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.51521"
                           xFract="0.51081465"
                           y3="4.30469"
                           yFract="0.48699811"
                           z3="4.15275"
                           zFract="0.50187161"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48268"
                           xFract="0.39400249"
                           y3="2.70939"
                           yFract="0.30651866"
                           z3="5.70529"
                           zFract="0.68950047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56131"
                           xFract="0.51603004"
                           y3="4.72097"
                           yFract="0.53409269"
                           z3="6.86817"
                           zFract="0.83003781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88908"
                           xFract="0.32684734"
                           y3="5.78763"
                           yFract="0.65476605"
                           z3="8.1080"
                           zFract="0.97987478"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.95271"
                           xFract="0.44717791"
                           y3="7.6443"
                           yFract="0.86481481"
                           z3="1.4107"
                           zFract="0.17048709"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99809"
                           xFract="0.33917986"
                           y3="6.02915"
                           yFract="0.68208969"
                           z3="2.82943"
                           zFract="0.34194463"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53287"
                           xFract="0.51281256"
                           y3="7.70178"
                           yFract="0.87131763"
                           z3="3.94257"
                           zFract="0.47647076"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.25046"
                           xFract="0.36773098"
                           y3="5.96558"
                           yFract="0.67489789"
                           z3="5.43139"
                           zFract="0.65639887"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.04061"
                           xFract="0.45712222"
                           y3="7.49769"
                           yFract="0.84822853"
                           z3="7.09196"
                           zFract="0.85708347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10583"
                           xFract="0.69076465"
                           y3="8.39441"
                           yFract="0.94967624"
                           z3="0.05564"
                           zFract="0.00672425"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61587"
                           xFract="0.86159846"
                           y3="1.66811"
                           yFract="0.18871659"
                           z3="1.48278"
                           zFract="0.17919817"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.22678"
                           xFract="0.70444796"
                           y3="8.69171"
                           yFract="0.98331037"
                           z3="2.36366"
                           zFract="0.28565501"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13196"
                           xFract="0.80685277"
                           y3="1.76254"
                           yFract="0.19939964"
                           z3="4.19859"
                           zFract="0.5074115"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.30762"
                           xFract="0.71359355"
                           y3="8.5537"
                           yFract="0.96769703"
                           z3="5.60949"
                           zFract="0.67792276"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21648"
                           xFract="0.81641468"
                           y3="1.35118"
                           yFract="0.15286167"
                           z3="7.13249"
                           zFract="0.86198163"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58762"
                           xFract="0.63213852"
                           y3="2.95268"
                           yFract="0.33404254"
                           z3="0.13377"
                           zFract="0.01616648"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34864"
                           xFract="0.8313662"
                           y3="4.75572"
                           yFract="0.53802403"
                           z3="1.29943"
                           zFract="0.1570398"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7373"
                           xFract="0.64907212"
                           y3="2.90146"
                           yFract="0.32824792"
                           z3="2.53573"
                           zFract="0.30645016"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.81208"
                           xFract="0.77066411"
                           y3="4.48083"
                           yFract="0.50692518"
                           z3="4.35208"
                           zFract="0.5259612"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84784"
                           xFract="0.66157773"
                           y3="2.88718"
                           yFract="0.32663239"
                           z3="5.90269"
                           zFract="0.71335682"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.1133"
                           xFract="0.80474172"
                           y3="4.56146"
                           yFract="0.51604701"
                           z3="7.17321"
                           zFract="0.86690276"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.42534"
                           xFract="0.61377946"
                           y3="6.2191"
                           yFract="0.70357911"
                           z3="0.16989"
                           zFract="0.02053169"/>
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                           id="a50"
                           x3="7.74827"
                           xFract="0.87657714"
                           y3="7.05174"
                           yFract="0.79777732"
                           z3="1.25921"
                           zFract="0.1521791"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.51726"
                           xFract="0.62417856"
                           y3="5.93989"
                           yFract="0.67199152"
                           z3="2.67302"
                           zFract="0.32304204"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21606"
                           xFract="0.81636717"
                           y3="6.93588"
                           yFract="0.78466985"
                           z3="3.84117"
                           zFract="0.46421628"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8247"
                           xFract="0.65895985"
                           y3="6.24599"
                           yFract="0.70662122"
                           z3="5.7382"
                           zFract="0.69347773"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68233"
                           xFract="0.86911721"
                           y3="6.89155"
                           yFract="0.77965471"
                           z3="7.19182"
                           zFract="0.86915183"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a45" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.11391"
                           xFract="0.01288686"
                           y3="0.21292"
                           yFract="0.02408806"
                           z3="8.16696"
                           zFract="0.98700026"/>
                     <atom elementType="Cu"
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                           x3="1.21041"
                           xFract="0.13693608"
                           y3="1.90873"
                           yFract="0.21593841"
                           z3="1.4707"
                           zFract="0.17773826"/>
                     <atom elementType="Cu"
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                           x3="8.8003"
                           xFract="0.99559538"
                           y3="8.76259"
                           yFract="0.99132917"
                           z3="2.92556"
                           zFract="0.35356222"/>
                     <atom elementType="Cu"
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                           x3="1.11069"
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                           y3="1.89743"
                           yFract="0.21466002"
                           z3="4.12684"
                           zFract="0.49874031"/>
                     <atom elementType="Cu"
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                           x3="8.61454"
                           xFract="0.97457998"
                           y3="8.67338"
                           yFract="0.98123666"
                           z3="5.58718"
                           zFract="0.67522654"/>
                     <atom elementType="Cu"
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                           x3="1.40957"
                           xFract="0.15946745"
                           y3="1.68131"
                           yFract="0.19020993"
                           z3="6.62019"
                           zFract="0.80006872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72749"
                           xFract="0.98735824"
                           y3="3.0837"
                           yFract="0.34886509"
                           z3="8.06284"
                           zFract="0.97441706"/>
                     <atom elementType="Cu"
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                           x3="1.98863"
                           xFract="0.22497765"
                           y3="3.99365"
                           yFract="0.45180954"
                           z3="1.55064"
                           zFract="0.18739924"/>
                     <atom elementType="Cu"
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                           x3="8.52722"
                           xFract="0.96470129"
                           y3="3.43931"
                           yFract="0.38909595"
                           z3="2.88614"
                           zFract="0.3487982"/>
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                           x3="1.6932"
                           xFract="0.19155507"
                           y3="4.27653"
                           yFract="0.48381231"
                           z3="4.08998"
                           zFract="0.49428567"/>
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                           x3="8.37748"
                           xFract="0.94776091"
                           y3="3.14635"
                           yFract="0.35595281"
                           z3="5.65079"
                           zFract="0.68291399"/>
                     <atom elementType="Cu"
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                           x3="1.86006"
                           xFract="0.21043227"
                           y3="4.3055"
                           yFract="0.48708975"
                           z3="6.64481"
                           zFract="0.80304412"/>
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                           xFract="0.06573194"
                           y3="5.36505"
                           yFract="0.60695874"
                           z3="8.26905"
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                           xFract="0.16610038"
                           y3="7.58943"
                           yFract="0.85860725"
                           z3="1.26536"
                           zFract="0.15292234"/>
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                           x3="0.46163"
                           xFract="0.05222512"
                           y3="5.7162"
                           yFract="0.64668503"
                           z3="2.54423"
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                           y3="7.29405"
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                           z3="4.28772"
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                           y3="5.60115"
                           yFract="0.6336692"
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                           xFract="0.18239817"
                           y3="7.44912"
                           yFract="0.84273371"
                           z3="6.80894"
                           zFract="0.8228797"/>
                     <atom elementType="Cu"
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                           xFract="0.29388182"
                           y3="0.41498"
                           yFract="0.04694751"
                           z3="8.22053"
                           zFract="0.99347435"/>
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                           xFract="0.51296416"
                           y3="1.20115"
                           yFract="0.13588848"
                           z3="1.35773"
                           zFract="0.16408552"/>
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                           xFract="0.27845967"
                           y3="0.19472"
                           yFract="0.02202906"
                           z3="2.78226"
                           zFract="0.33624401"/>
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                           x3="4.81498"
                           xFract="0.54472823"
                           y3="1.18447"
                           yFract="0.13400144"
                           z3="4.22545"
                           zFract="0.51065761"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79003"
                           xFract="0.31564162"
                           y3="0.1611"
                           yFract="0.01822556"
                           z3="5.29037"
                           zFract="0.63935621"/>
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                           xFract="0.53637456"
                           y3="1.10492"
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                           z3="6.91443"
                           zFract="0.83562846"/>
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                           xFract="0.34160767"
                           y3="2.79543"
                           yFract="0.31625253"
                           z3="8.09036"
                           zFract="0.97774293"/>
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                           xFract="0.48139016"
                           y3="4.38064"
                           yFract="0.49559048"
                           z3="1.30121"
                           zFract="0.15725492"/>
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                           xFract="0.37630752"
                           y3="2.65503"
                           yFract="0.3003688"
                           z3="2.84156"
                           zFract="0.34341058"/>
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                           xFract="0.50861763"
                           y3="4.30965"
                           yFract="0.48755924"
                           z3="4.14945"
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                           yFract="0.30573352"
                           z3="5.6972"
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                           xFract="0.51532636"
                           y3="4.71487"
                           yFract="0.53340259"
                           z3="6.88063"
                           zFract="0.83154364"/>
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                           y3="5.79094"
                           yFract="0.65514052"
                           z3="8.1079"
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                           z3="1.4045"
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;s2;;s4s8;s7;s6s10;s12;;s8s10s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19;s6s12s19s24;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s29;s12s13s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s3s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10607"
                           xFract="0.01199991"
                           y3="0.21804"
                           yFract="0.0246673"
                           z3="8.16408"
                           zFract="0.98665221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20775"
                           xFract="0.13663515"
                           y3="1.89925"
                           yFract="0.21486592"
                           z3="1.47714"
                           zFract="0.17851656"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81279"
                           xFract="0.99700839"
                           y3="8.77996"
                           yFract="0.99329427"
                           z3="2.92908"
                           zFract="0.35398762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.09353"
                           xFract="0.12371322"
                           y3="1.89428"
                           yFract="0.21430365"
                           z3="4.12185"
                           zFract="0.49813725"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61966"
                           xFract="0.97515921"
                           y3="8.6879"
                           yFract="0.98287934"
                           z3="5.58067"
                           zFract="0.67443979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39074"
                           xFract="0.15733717"
                           y3="1.68333"
                           yFract="0.19043846"
                           z3="6.6327"
                           zFract="0.80158059"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73778"
                           xFract="0.98852236"
                           y3="3.09188"
                           yFract="0.34979051"
                           z3="8.06069"
                           zFract="0.97415723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9693"
                           xFract="0.22279081"
                           y3="3.99673"
                           yFract="0.45215798"
                           z3="1.5586"
                           zFract="0.18836123"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52523"
                           xFract="0.96447616"
                           y3="3.4386"
                           yFract="0.38901563"
                           z3="2.88633"
                           zFract="0.34882116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70434"
                           xFract="0.19281536"
                           y3="4.2809"
                           yFract="0.4843067"
                           z3="4.08251"
                           zFract="0.4933829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.37896"
                           xFract="0.94792835"
                           y3="3.15676"
                           yFract="0.35713051"
                           z3="5.64223"
                           zFract="0.68187949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85722"
                           xFract="0.21011098"
                           y3="4.30533"
                           yFract="0.48707051"
                           z3="6.64209"
                           zFract="0.8027154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.58624"
                           xFract="0.06632249"
                           y3="5.35305"
                           yFract="0.60560115"
                           z3="0.00089"
                           zFract="0.00010756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45443"
                           xFract="0.16454255"
                           y3="7.58005"
                           yFract="0.85754608"
                           z3="1.2786"
                           zFract="0.15452243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.44874"
                           xFract="0.05076685"
                           y3="5.71298"
                           yFract="0.64632075"
                           z3="2.56327"
                           zFract="0.30977844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35551"
                           xFract="0.15335153"
                           y3="7.29386"
                           yFract="0.82516883"
                           z3="4.28993"
                           zFract="0.5184502"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77327"
                           xFract="0.99253742"
                           y3="5.59276"
                           yFract="0.63272002"
                           z3="5.25836"
                           zFract="0.63548771"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60214"
                           xFract="0.18125327"
                           y3="7.4403"
                           yFract="0.84173588"
                           z3="6.81778"
                           zFract="0.82394804"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59886"
                           xFract="0.29401418"
                           y3="0.40848"
                           yFract="0.04621215"
                           z3="8.22037"
                           zFract="0.99345501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5323"
                           xFract="0.51274808"
                           y3="1.19678"
                           yFract="0.13539409"
                           z3="1.3546"
                           zFract="0.16370725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.46685"
                           xFract="0.27907963"
                           y3="0.18359"
                           yFract="0.0207699"
                           z3="2.78693"
                           zFract="0.33680839"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.82144"
                           xFract="0.54545906"
                           y3="1.18173"
                           yFract="0.13369146"
                           z3="4.2165"
                           zFract="0.50957597"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78547"
                           xFract="0.31512574"
                           y3="0.16219"
                           yFract="0.01834888"
                           z3="5.29138"
                           zFract="0.63947827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73982"
                           xFract="0.53622523"
                           y3="1.11426"
                           yFract="0.12605844"
                           z3="6.92798"
                           zFract="0.83726602"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03383"
                           xFract="0.3432232"
                           y3="2.80286"
                           yFract="0.31709311"
                           z3="8.07769"
                           zFract="0.97621173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26828"
                           xFract="0.48287897"
                           y3="4.38466"
                           yFract="0.49604527"
                           z3="1.30234"
                           zFract="0.15739148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.33097"
                           xFract="0.37683924"
                           y3="2.66164"
                           yFract="0.30111661"
                           z3="2.86027"
                           zFract="0.34567174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47569"
                           xFract="0.50634368"
                           y3="4.31472"
                           yFract="0.48813282"
                           z3="4.14652"
                           zFract="0.50111869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47589"
                           xFract="0.39323432"
                           y3="2.69575"
                           yFract="0.30497554"
                           z3="5.6879"
                           zFract="0.68739884"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54854"
                           xFract="0.51458534"
                           y3="4.70637"
                           yFract="0.53244096"
                           z3="6.89305"
                           zFract="0.83304463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91186"
                           xFract="0.32942449"
                           y3="5.79458"
                           yFract="0.65555232"
                           z3="8.10985"
                           zFract="0.98009836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.96015"
                           xFract="0.44801962"
                           y3="7.64174"
                           yFract="0.86452519"
                           z3="1.39811"
                           zFract="0.16896556"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0154"
                           xFract="0.34113818"
                           y3="6.00032"
                           yFract="0.67882809"
                           z3="2.81094"
                           zFract="0.33971007"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54004"
                           xFract="0.51362372"
                           y3="7.70472"
                           yFract="0.87165024"
                           z3="3.94268"
                           zFract="0.47648405"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23024"
                           xFract="0.36544345"
                           y3="5.95942"
                           yFract="0.67420099"
                           z3="5.38775"
                           zFract="0.65112486"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.04636"
                           xFract="0.45777272"
                           y3="7.49436"
                           yFract="0.8478518"
                           z3="7.09598"
                           zFract="0.85756929"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10739"
                           xFract="0.69094113"
                           y3="8.37831"
                           yFract="0.94785481"
                           z3="0.05274"
                           zFract="0.00637378"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61069"
                           xFract="0.86101244"
                           y3="1.66655"
                           yFract="0.1885401"
                           z3="1.48159"
                           zFract="0.17905435"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.21249"
                           xFract="0.7028313"
                           y3="8.6678"
                           yFract="0.98060539"
                           z3="2.38215"
                           zFract="0.28788958"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16316"
                           xFract="0.81038248"
                           y3="1.75941"
                           yFract="0.19904554"
                           z3="4.1839"
                           zFract="0.50563617"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.29087"
                           xFract="0.71169859"
                           y3="8.5617"
                           yFract="0.96860209"
                           z3="5.60237"
                           zFract="0.67706229"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25259"
                           xFract="0.82049988"
                           y3="1.36153"
                           yFract="0.15403259"
                           z3="7.13661"
                           zFract="0.86247954"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62299"
                           xFract="0.63614"
                           y3="2.93805"
                           yFract="0.33238742"
                           z3="0.12148"
                           zFract="0.0146812"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33229"
                           xFract="0.8295165"
                           y3="4.74012"
                           yFract="0.53625917"
                           z3="1.29459"
                           zFract="0.15645487"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75811"
                           xFract="0.65142639"
                           y3="2.92577"
                           yFract="0.33099816"
                           z3="2.5342"
                           zFract="0.30626525"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.7921"
                           xFract="0.76840373"
                           y3="4.49959"
                           yFract="0.50904753"
                           z3="4.31783"
                           zFract="0.52182199"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8507"
                           xFract="0.66190128"
                           y3="2.90271"
                           yFract="0.32838933"
                           z3="5.88362"
                           zFract="0.71105215"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.07852"
                           xFract="0.80080699"
                           y3="4.57533"
                           yFract="0.51761615"
                           z3="7.1807"
                           zFract="0.86780795"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.43728"
                           xFract="0.61513026"
                           y3="6.19309"
                           yFract="0.70063654"
                           z3="0.15362"
                           zFract="0.01856541"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.76248"
                           xFract="0.87818474"
                           y3="7.04704"
                           yFract="0.7972456"
                           z3="1.26359"
                           zFract="0.15270843"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.50834"
                           xFract="0.62316942"
                           y3="5.93909"
                           yFract="0.67190102"
                           z3="2.67812"
                           zFract="0.32365839"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25365"
                           xFract="0.8206198"
                           y3="6.93326"
                           yFract="0.78437344"
                           z3="3.84644"
                           zFract="0.46485318"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.78992"
                           xFract="0.65502512"
                           y3="6.26505"
                           yFract="0.70877752"
                           z3="5.74793"
                           zFract="0.69465363"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68889"
                           xFract="0.86985936"
                           y3="6.91041"
                           yFract="0.78178838"
                           z3="7.19036"
                           zFract="0.86897538"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;s2;;s4s8;s7;s6s10;s8;;s8s10s13s14;s15;s11;s16;s1s6;;s2s4;;s4s6s21s22;s19;s6s12s19s24;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s3s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09841"
                           xFract="0.01113332"
                           y3="0.22218"
                           yFract="0.02513566"
                           z3="8.16188"
                           zFract="0.98638633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2051"
                           xFract="0.13633535"
                           y3="1.88788"
                           yFract="0.21357961"
                           z3="1.48374"
                           zFract="0.17931418"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82438"
                           xFract="0.99831959"
                           y3="8.79743"
                           yFract="0.99527069"
                           z3="2.93235"
                           zFract="0.35438281"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.07705"
                           xFract="0.1218488"
                           y3="1.89032"
                           yFract="0.21385565"
                           z3="4.11719"
                           zFract="0.49757408"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62566"
                           xFract="0.97583801"
                           y3="8.70271"
                           yFract="0.98455483"
                           z3="5.57389"
                           zFract="0.6736204"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3713"
                           xFract="0.15513789"
                           y3="1.68558"
                           yFract="0.19069301"
                           z3="6.64444"
                           zFract="0.80299941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74844"
                           xFract="0.98972835"
                           y3="3.09954"
                           yFract="0.3506571"
                           z3="8.05923"
                           zFract="0.97398079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94883"
                           xFract="0.220475"
                           y3="4.00225"
                           yFract="0.45278247"
                           z3="1.56631"
                           zFract="0.189293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52338"
                           xFract="0.96426687"
                           y3="3.43751"
                           yFract="0.38889232"
                           z3="2.88675"
                           zFract="0.34887192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71606"
                           xFract="0.19414127"
                           y3="4.28502"
                           yFract="0.4847728"
                           z3="4.0759"
                           zFract="0.49258407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.38159"
                           xFract="0.94822588"
                           y3="3.1672"
                           yFract="0.35831161"
                           z3="5.6338"
                           zFract="0.6808607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8535"
                           xFract="0.20969013"
                           y3="4.30444"
                           yFract="0.48696983"
                           z3="6.63787"
                           zFract="0.8022054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59004"
                           xFract="0.06675239"
                           y3="5.34282"
                           yFract="0.60444381"
                           z3="0.00768"
                           zFract="0.00092815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44044"
                           xFract="0.16295983"
                           y3="7.5693"
                           yFract="0.85632991"
                           z3="1.29112"
                           zFract="0.15603551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.43581"
                           xFract="0.04930405"
                           y3="5.71028"
                           yFract="0.64601529"
                           z3="2.58251"
                           zFract="0.31210365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35499"
                           xFract="0.1532927"
                           y3="7.29337"
                           yFract="0.8251134"
                           z3="4.29165"
                           zFract="0.51865807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7836"
                           xFract="0.99370607"
                           y3="5.58461"
                           yFract="0.63179799"
                           z3="5.26595"
                           zFract="0.63640498"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.59105"
                           xFract="0.17999864"
                           y3="7.43101"
                           yFract="0.84068489"
                           z3="6.82649"
                           zFract="0.82500066"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60079"
                           xFract="0.29423253"
                           y3="0.40168"
                           yFract="0.04544285"
                           z3="8.2205"
                           zFract="0.99347072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52989"
                           xFract="0.51247543"
                           y3="1.19217"
                           yFract="0.13487255"
                           z3="1.35112"
                           zFract="0.16328668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.47339"
                           xFract="0.27981951"
                           y3="0.1734"
                           yFract="0.01961709"
                           z3="2.79237"
                           zFract="0.33746583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.82747"
                           xFract="0.54614125"
                           y3="1.17968"
                           yFract="0.13345954"
                           z3="4.20737"
                           zFract="0.50847259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78135"
                           xFract="0.31465964"
                           y3="0.16356"
                           yFract="0.01850387"
                           z3="5.29268"
                           zFract="0.63963538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73769"
                           xFract="0.53598426"
                           y3="1.12242"
                           yFract="0.1269816"
                           z3="6.94203"
                           zFract="0.838964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04877"
                           xFract="0.34491339"
                           y3="2.80991"
                           yFract="0.31789069"
                           z3="8.06575"
                           zFract="0.97476875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28131"
                           xFract="0.48435308"
                           y3="4.38913"
                           yFract="0.49655097"
                           z3="1.30392"
                           zFract="0.15758243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.3349"
                           xFract="0.37728384"
                           y3="2.66707"
                           yFract="0.30173091"
                           z3="2.87953"
                           zFract="0.34799936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45518"
                           xFract="0.50402334"
                           y3="4.31987"
                           yFract="0.48871545"
                           z3="4.14401"
                           zFract="0.50081535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47055"
                           xFract="0.3926302"
                           y3="2.68925"
                           yFract="0.30424018"
                           z3="5.67741"
                           zFract="0.68613109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54163"
                           xFract="0.5138036"
                           y3="4.69554"
                           yFract="0.53121574"
                           z3="6.90514"
                           zFract="0.83450574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92201"
                           xFract="0.33057278"
                           y3="5.7985"
                           yFract="0.65599579"
                           z3="8.11383"
                           zFract="0.98057935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.96463"
                           xFract="0.44852645"
                           y3="7.64098"
                           yFract="0.86443921"
                           z3="1.39154"
                           zFract="0.16817155"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02283"
                           xFract="0.34197875"
                           y3="5.98573"
                           yFract="0.6771775"
                           z3="2.80222"
                           zFract="0.33865623"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54251"
                           xFract="0.51390316"
                           y3="7.70541"
                           yFract="0.8717283"
                           z3="3.9436"
                           zFract="0.47659524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.21874"
                           xFract="0.36414243"
                           y3="5.95761"
                           yFract="0.67399622"
                           z3="5.3653"
                           zFract="0.64841171"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.05009"
                           xFract="0.45819471"
                           y3="7.49591"
                           yFract="0.84802715"
                           z3="7.09599"
                           zFract="0.8575705"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10821"
                           xFract="0.6910339"
                           y3="8.37299"
                           yFract="0.94725295"
                           z3="0.05028"
                           zFract="0.00607648"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.60687"
                           xFract="0.86058028"
                           y3="1.66519"
                           yFract="0.18838624"
                           z3="1.4804"
                           zFract="0.17891054"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20589"
                           xFract="0.70208463"
                           y3="8.65619"
                           yFract="0.97929193"
                           z3="2.39339"
                           zFract="0.28924796"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17969"
                           xFract="0.81225256"
                           y3="1.75587"
                           yFract="0.19864505"
                           z3="4.17565"
                           zFract="0.50463914"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.28148"
                           xFract="0.71063628"
                           y3="8.5659"
                           yFract="0.96907724"
                           z3="5.59852"
                           zFract="0.67659701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26991"
                           xFract="0.82245932"
                           y3="1.36775"
                           yFract="0.15473627"
                           z3="7.13795"
                           zFract="0.86264149"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64245"
                           xFract="0.63834155"
                           y3="2.9304"
                           yFract="0.33152196"
                           z3="0.1141"
                           zFract="0.01378931"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32267"
                           xFract="0.82842817"
                           y3="4.73112"
                           yFract="0.53524098"
                           z3="1.29252"
                           zFract="0.15620471"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76987"
                           xFract="0.65275683"
                           y3="2.93828"
                           yFract="0.33241344"
                           z3="2.53467"
                           zFract="0.30632205"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.78369"
                           xFract="0.76745229"
                           y3="4.50895"
                           yFract="0.51010645"
                           z3="4.30014"
                           zFract="0.51968411"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85254"
                           xFract="0.66210945"
                           y3="2.91084"
                           yFract="0.3293091"
                           z3="5.87319"
                           zFract="0.70979166"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.0613"
                           xFract="0.79885886"
                           y3="4.58285"
                           yFract="0.5184669"
                           z3="7.1834"
                           zFract="0.86813425"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.44574"
                           xFract="0.61608736"
                           y3="6.17845"
                           yFract="0.69898029"
                           z3="0.14696"
                           zFract="0.01776053"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.76965"
                           xFract="0.8789959"
                           y3="7.04619"
                           yFract="0.79714944"
                           z3="1.2668"
                           zFract="0.15309637"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.50452"
                           xFract="0.62273725"
                           y3="5.9385"
                           yFract="0.67183427"
                           z3="2.67919"
                           zFract="0.3237877"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27394"
                           xFract="0.82291524"
                           y3="6.93328"
                           yFract="0.7843757"
                           z3="3.8496"
                           zFract="0.46523507"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77307"
                           xFract="0.65311885"
                           y3="6.27429"
                           yFract="0.70982286"
                           z3="5.75154"
                           zFract="0.69508991"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.69332"
                           xFract="0.87036054"
                           y3="6.92057"
                           yFract="0.7829378"
                           z3="7.18814"
                           zFract="0.86870709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;s2;;s4s8;s7;s6s10;s8;;s8s10s13s14;s15;s11;s16;s1s6;;s2s4;;s6s21s22;s19;s6s12s19s24;s8;s2s4s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s25s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s3s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26;s9;s20s22s26s27s28s38s40s43s44;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09111"
                           xFract="0.01030745"
                           y3="0.22518"
                           yFract="0.02547506"
                           z3="8.16048"
                           zFract="0.98621714"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20259"
                           xFract="0.13605139"
                           y3="1.8748"
                           yFract="0.21209984"
                           z3="1.49046"
                           zFract="0.18012632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83499"
                           xFract="0.99951992"
                           y3="8.81489"
                           yFract="0.99724597"
                           z3="2.93535"
                           zFract="0.35474537"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.06136"
                           xFract="0.12007376"
                           y3="1.88564"
                           yFract="0.21332619"
                           z3="4.11294"
                           zFract="0.49706046"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63242"
                           xFract="0.97660278"
                           y3="8.71776"
                           yFract="0.98625746"
                           z3="5.56686"
                           zFract="0.67277081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35144"
                           xFract="0.15289108"
                           y3="1.68805"
                           yFract="0.19097244"
                           z3="6.65534"
                           zFract="0.8043167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75932"
                           xFract="0.99095923"
                           y3="3.10667"
                           yFract="0.35146373"
                           z3="8.05846"
                           zFract="0.97388773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92762"
                           xFract="0.21807547"
                           y3="4.00984"
                           yFract="0.45364114"
                           z3="1.57368"
                           zFract="0.19018369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52166"
                           xFract="0.96407228"
                           y3="3.43608"
                           yFract="0.38873054"
                           z3="2.88737"
                           zFract="0.34894685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72822"
                           xFract="0.19551695"
                           y3="4.28878"
                           yFract="0.48519818"
                           z3="4.07022"
                           zFract="0.49189762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.38522"
                           xFract="0.94863655"
                           y3="3.17767"
                           yFract="0.3594961"
                           z3="5.62558"
                           zFract="0.67986729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8490"
                           xFract="0.20918103"
                           y3="4.30292"
                           yFract="0.48679787"
                           z3="6.63222"
                           zFract="0.80152258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59243"
                           xFract="0.06702278"
                           y3="5.33449"
                           yFract="0.60350142"
                           z3="0.01487"
                           zFract="0.00179708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.42636"
                           xFract="0.16136693"
                           y3="7.55732"
                           yFract="0.85497459"
                           z3="1.30287"
                           zFract="0.15745553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.42283"
                           xFract="0.0478356"
                           y3="5.70808"
                           yFract="0.6457664"
                           z3="2.60189"
                           zFract="0.31444578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35484"
                           xFract="0.15327573"
                           y3="7.29261"
                           yFract="0.82502742"
                           z3="4.29286"
                           zFract="0.5188043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79402"
                           xFract="0.99488491"
                           y3="5.57672"
                           yFract="0.63090538"
                           z3="5.27433"
                           zFract="0.63741773"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57908"
                           xFract="0.17864445"
                           y3="7.4213"
                           yFract="0.83958637"
                           z3="6.83506"
                           zFract="0.82603637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60336"
                           xFract="0.29452328"
                           y3="0.39464"
                           yFract="0.04464641"
                           z3="8.2209"
                           zFract="0.99351906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52704"
                           xFract="0.51215301"
                           y3="1.18747"
                           yFract="0.13434083"
                           z3="1.34739"
                           zFract="0.1628359"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.48098"
                           xFract="0.28067818"
                           y3="0.16419"
                           yFract="0.01857514"
                           z3="2.7985"
                           zFract="0.33820666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.83311"
                           xFract="0.54677931"
                           y3="1.17836"
                           yFract="0.1333102"
                           z3="4.19808"
                           zFract="0.50734987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77763"
                           xFract="0.31423879"
                           y3="0.1652"
                           yFract="0.0186894"
                           z3="5.29432"
                           zFract="0.63983358"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73487"
                           xFract="0.53566522"
                           y3="1.12944"
                           yFract="0.12777579"
                           z3="6.95643"
                           zFract="0.84070428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06423"
                           xFract="0.34666241"
                           y3="2.81659"
                           yFract="0.31864641"
                           z3="8.0547"
                           zFract="0.97343332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29402"
                           xFract="0.48579099"
                           y3="4.39377"
                           yFract="0.49707591"
                           z3="1.30586"
                           zFract="0.15781688"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.33797"
                           xFract="0.37763116"
                           y3="2.6713"
                           yFract="0.30220946"
                           z3="2.89905"
                           zFract="0.35035841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43453"
                           xFract="0.50168717"
                           y3="4.3251"
                           yFract="0.48930713"
                           z3="4.14193"
                           zFract="0.50056398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46394"
                           xFract="0.3918824"
                           y3="2.68291"
                           yFract="0.30352292"
                           z3="5.66581"
                           zFract="0.6847292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5343"
                           xFract="0.51297434"
                           y3="4.6825"
                           yFract="0.5297405"
                           z3="6.91661"
                           zFract="0.83589192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9311"
                           xFract="0.33160115"
                           y3="5.80264"
                           yFract="0.65646416"
                           z3="8.11982"
                           zFract="0.98130326"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.96956"
                           xFract="0.44908419"
                           y3="7.64047"
                           yFract="0.86438151"
                           z3="1.38484"
                           zFract="0.16736184"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02935"
                           xFract="0.34271637"
                           y3="5.97125"
                           yFract="0.67553934"
                           z3="2.79379"
                           zFract="0.33763744"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54413"
                           xFract="0.51408643"
                           y3="7.70554"
                           yFract="0.87174301"
                           z3="3.94509"
                           zFract="0.47677531"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.20649"
                           xFract="0.36275657"
                           y3="5.95669"
                           yFract="0.67389214"
                           z3="5.34289"
                           zFract="0.6457034"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.05427"
                           xFract="0.4586676"
                           y3="7.49951"
                           yFract="0.84843443"
                           z3="7.09461"
                           zFract="0.85740373"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10909"
                           xFract="0.69113346"
                           y3="8.36949"
                           yFract="0.94685699"
                           z3="0.04728"
                           zFract="0.00571392"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.60224"
                           xFract="0.86005647"
                           y3="1.66344"
                           yFract="0.18818826"
                           z3="1.47879"
                           zFract="0.17871596"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.19977"
                           xFract="0.70139226"
                           y3="8.64489"
                           yFract="0.97801353"
                           z3="2.40572"
                           zFract="0.29073808"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19665"
                           xFract="0.81417127"
                           y3="1.75104"
                           yFract="0.19809862"
                           z3="4.1669"
                           zFract="0.50358167"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.27165"
                           xFract="0.70952419"
                           y3="8.57033"
                           yFract="0.96957841"
                           z3="5.59457"
                           zFract="0.67611964"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28641"
                           xFract="0.824326"
                           y3="1.37471"
                           yFract="0.15552367"
                           z3="7.13861"
                           zFract="0.86272125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6629"
                           xFract="0.6406551"
                           y3="2.9226"
                           yFract="0.33063953"
                           z3="0.10615"
                           zFract="0.01282853"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31223"
                           xFract="0.82724707"
                           y3="4.72145"
                           yFract="0.53414699"
                           z3="1.29072"
                           zFract="0.15598717"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78232"
                           xFract="0.65416532"
                           y3="2.95086"
                           yFract="0.33383664"
                           z3="2.53591"
                           zFract="0.30647191"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.77633"
                           xFract="0.76661964"
                           y3="4.51833"
                           yFract="0.51116763"
                           z3="4.28226"
                           zFract="0.51752326"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85462"
                           xFract="0.66234476"
                           y3="2.91902"
                           yFract="0.33023452"
                           z3="5.86216"
                           zFract="0.70845865"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.04446"
                           xFract="0.79695372"
                           y3="4.59072"
                           yFract="0.51935725"
                           z3="7.18533"
                           zFract="0.86836749"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.45581"
                           xFract="0.6172266"
                           y3="6.16305"
                           yFract="0.69723806"
                           z3="0.14134"
                           zFract="0.01708134"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.77677"
                           xFract="0.8798014"
                           y3="7.04628"
                           yFract="0.79715962"
                           z3="1.27063"
                           zFract="0.15355924"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.50132"
                           xFract="0.62237523"
                           y3="5.93796"
                           yFract="0.67177318"
                           z3="2.67937"
                           zFract="0.32380946"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29502"
                           xFract="0.82530007"
                           y3="6.93413"
                           yFract="0.78447187"
                           z3="3.85313"
                           zFract="0.46566168"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75666"
                           xFract="0.65126235"
                           y3="6.28319"
                           yFract="0.71082973"
                           z3="5.75429"
                           zFract="0.69542225"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.69849"
                           xFract="0.87094543"
                           y3="6.9311"
                           yFract="0.78412908"
                           z3="7.18488"
                           zFract="0.86831311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s1s4;;s2;;s4s8;s7;s6s10;s8;;s8s10s13s14;s15;s11;s16;s1s6;;s2s4;;s6s21s22;s19;s6s12s19s24;s8;s2s8s10s20s21s22s26;s27;s6s12s22s23s24s25s28;s25s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26s38;s9;s20s22s26s27s28s38s40s43s44;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s3s37s39s44;s26s28s32s33s34s44s46s49;s3s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08431"
                           xFract="0.00953816"
                           y3="0.22692"
                           yFract="0.02567191"
                           z3="8.1600"
                           zFract="0.98615913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20031"
                           xFract="0.13579345"
                           y3="1.86021"
                           yFract="0.21044924"
                           z3="1.49723"
                           zFract="0.18094449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0053"
                           xFract="0.0005996"
                           y3="8.83219"
                           yFract="0.99920315"
                           z3="2.93803"
                           zFract="0.35506925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.0466"
                           xFract="0.11840393"
                           y3="1.88032"
                           yFract="0.21272433"
                           z3="4.1092"
                           zFract="0.49660847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63983"
                           xFract="0.97744109"
                           y3="8.73296"
                           yFract="0.98797707"
                           z3="5.55962"
                           zFract="0.67189583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33141"
                           xFract="0.15062505"
                           y3="1.69072"
                           yFract="0.1912745"
                           z3="6.66534"
                           zFract="0.80552523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7703"
                           xFract="0.99220142"
                           y3="3.11324"
                           yFract="0.35220701"
                           z3="8.05838"
                           zFract="0.97387806"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90602"
                           xFract="0.21563182"
                           y3="4.01915"
                           yFract="0.4546944"
                           z3="1.58065"
                           zFract="0.19102603"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52009"
                           xFract="0.96389466"
                           y3="3.43433"
                           yFract="0.38853256"
                           z3="2.88814"
                           zFract="0.3490399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74071"
                           xFract="0.19692997"
                           y3="4.29205"
                           yFract="0.48556812"
                           z3="4.06549"
                           zFract="0.49132599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.38974"
                           xFract="0.94914791"
                           y3="3.18815"
                           yFract="0.36068173"
                           z3="5.61764"
                           zFract="0.67890771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84383"
                           xFract="0.20859614"
                           y3="4.30083"
                           yFract="0.48656142"
                           z3="6.62523"
                           zFract="0.80067782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59346"
                           xFract="0.06713931"
                           y3="5.32818"
                           yFract="0.60278756"
                           z3="0.02242"
                           zFract="0.00270952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.41235"
                           xFract="0.15978195"
                           y3="7.54425"
                           yFract="0.85349595"
                           z3="1.3138"
                           zFract="0.15877645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.40979"
                           xFract="0.04636035"
                           y3="5.70639"
                           yFract="0.64557521"
                           z3="2.62135"
                           zFract="0.31679758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35501"
                           xFract="0.15329497"
                           y3="7.29159"
                           yFract="0.82491202"
                           z3="4.29356"
                           zFract="0.51888889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80449"
                           xFract="0.9960694"
                           y3="5.56916"
                           yFract="0.63005011"
                           z3="5.28347"
                           zFract="0.63852232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56632"
                           xFract="0.17720089"
                           y3="7.41121"
                           yFract="0.83844487"
                           z3="6.84342"
                           zFract="0.8270467"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60644"
                           xFract="0.29487172"
                           y3="0.3874"
                           yFract="0.04382733"
                           z3="8.22157"
                           zFract="0.99360004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52385"
                           xFract="0.51179211"
                           y3="1.18285"
                           yFract="0.13381816"
                           z3="1.34351"
                           zFract="0.16236699"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.48959"
                           xFract="0.28165225"
                           y3="0.15596"
                           yFract="0.01764406"
                           z3="2.80525"
                           zFract="0.33902241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.83837"
                           xFract="0.54737438"
                           y3="1.17779"
                           yFract="0.13324572"
                           z3="4.18866"
                           zFract="0.50621143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77432"
                           xFract="0.31386432"
                           y3="0.16712"
                           yFract="0.01890662"
                           z3="5.29637"
                           zFract="0.64008132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73143"
                           xFract="0.53527605"
                           y3="1.13538"
                           yFract="0.12844779"
                           z3="6.97105"
                           zFract="0.84247115"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08004"
                           xFract="0.34845103"
                           y3="2.82288"
                           yFract="0.31935801"
                           z3="8.04469"
                           zFract="0.97222359"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3062"
                           xFract="0.48716894"
                           y3="4.39834"
                           yFract="0.49759292"
                           z3="1.3081"
                           zFract="0.15808759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.34012"
                           xFract="0.37787439"
                           y3="2.67428"
                           yFract="0.3025466"
                           z3="2.91851"
                           zFract="0.3527102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41406"
                           xFract="0.49937135"
                           y3="4.33041"
                           yFract="0.48990786"
                           z3="4.14034"
                           zFract="0.50037182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45613"
                           xFract="0.39099883"
                           y3="2.67669"
                           yFract="0.30281924"
                           z3="5.65315"
                           zFract="0.6831992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52653"
                           xFract="0.51209531"
                           y3="4.66738"
                           yFract="0.52802995"
                           z3="6.92724"
                           zFract="0.83717659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9390"
                           xFract="0.33249489"
                           y3="5.80693"
                           yFract="0.6569495"
                           z3="8.12772"
                           zFract="0.982258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.97487"
                           xFract="0.44968492"
                           y3="7.64013"
                           yFract="0.86434305"
                           z3="1.37805"
                           zFract="0.16654125"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03493"
                           xFract="0.34334764"
                           y3="5.95704"
                           yFract="0.67393174"
                           z3="2.7856"
                           zFract="0.33664765"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54483"
                           xFract="0.51416562"
                           y3="7.70505"
                           yFract="0.87168757"
                           z3="3.94715"
                           zFract="0.47702426"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.19361"
                           xFract="0.36129943"
                           y3="5.95669"
                           yFract="0.67389214"
                           z3="5.32086"
                           zFract="0.64304101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.0588"
                           xFract="0.45918009"
                           y3="7.50505"
                           yFract="0.84906118"
                           z3="7.09185"
                           zFract="0.85707017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11005"
                           xFract="0.69124206"
                           y3="8.36776"
                           yFract="0.94666127"
                           z3="0.04382"
                           zFract="0.00529577"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59683"
                           xFract="0.85944443"
                           y3="1.66128"
                           yFract="0.1879439"
                           z3="1.47679"
                           zFract="0.17847426"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.19417"
                           xFract="0.70075873"
                           y3="8.63393"
                           yFract="0.97677361"
                           z3="2.41896"
                           zFract="0.29233817"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2139"
                           xFract="0.8161228"
                           y3="1.74494"
                           yFract="0.19740852"
                           z3="4.15775"
                           zFract="0.50247587"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26155"
                           xFract="0.70838156"
                           y3="8.57504"
                           yFract="0.97011127"
                           z3="5.59059"
                           zFract="0.67563865"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30187"
                           xFract="0.82607502"
                           y3="1.38241"
                           yFract="0.15639478"
                           z3="7.13843"
                           zFract="0.8626995"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68418"
                           xFract="0.64306255"
                           y3="2.91467"
                           yFract="0.32974239"
                           z3="0.09782"
                           zFract="0.01182182"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30107"
                           xFract="0.82598452"
                           y3="4.71124"
                           yFract="0.53299192"
                           z3="1.28921"
                           zFract="0.15580468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79532"
                           xFract="0.65563603"
                           y3="2.9634"
                           yFract="0.33525531"
                           z3="2.53788"
                           zFract="0.30670999"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.77003"
                           xFract="0.76590691"
                           y3="4.52774"
                           yFract="0.5122322"
                           z3="4.26436"
                           zFract="0.51535999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8569"
                           xFract="0.6626027"
                           y3="2.9271"
                           yFract="0.33114862"
                           z3="5.85054"
                           zFract="0.70705434"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.02821"
                           xFract="0.79511532"
                           y3="4.59889"
                           yFract="0.52028154"
                           z3="7.1864"
                           zFract="0.86849681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.46743"
                           xFract="0.61854119"
                           y3="6.1472"
                           yFract="0.69544492"
                           z3="0.13673"
                           zFract="0.01652421"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.78374"
                           xFract="0.88058993"
                           y3="7.04723"
                           yFract="0.79726709"
                           z3="1.27503"
                           zFract="0.15409099"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.49888"
                           xFract="0.62209919"
                           y3="5.9376"
                           yFract="0.67173245"
                           z3="2.67874"
                           zFract="0.32373332"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31673"
                           xFract="0.82775616"
                           y3="6.93578"
                           yFract="0.78465853"
                           z3="3.85702"
                           zFract="0.4661318"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74076"
                           xFract="0.64946355"
                           y3="6.29159"
                           yFract="0.71178004"
                           z3="5.75619"
                           zFract="0.69565188"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.70437"
                           xFract="0.87161064"
                           y3="6.94189"
                           yFract="0.78534977"
                           z3="7.1806"
                           zFract="0.86779586"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a11 a17" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1s4;;s2;;s4s8;s7;s6s10;s8;s3;s8s10s13s14;s3s15;s11;s16;s1s6;;s2s4;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s28;s25s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26s38;s9;s20s22s26s27s28s38s40s43s44;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07813"
                           xFract="0.008839"
                           y3="0.22724"
                           yFract="0.02570811"
                           z3="8.16055"
                           zFract="0.9862256"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19836"
                           xFract="0.13557284"
                           y3="1.84434"
                           yFract="0.20865384"
                           z3="1.50399"
                           zFract="0.18176145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01374"
                           xFract="0.00155443"
                           y3="0.00993"
                           yFract="0.0011234"
                           z3="2.94035"
                           zFract="0.35534963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.03293"
                           xFract="0.11685742"
                           y3="1.87448"
                           yFract="0.21206364"
                           z3="4.10604"
                           zFract="0.49622657"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64776"
                           xFract="0.97833822"
                           y3="8.74826"
                           yFract="0.98970799"
                           z3="5.55221"
                           zFract="0.67100031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31142"
                           xFract="0.14836354"
                           y3="1.69356"
                           yFract="0.1915958"
                           z3="6.67442"
                           zFract="0.80662257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78122"
                           xFract="0.99343682"
                           y3="3.11925"
                           yFract="0.35288693"
                           z3="8.05903"
                           zFract="0.97395662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88433"
                           xFract="0.21317799"
                           y3="4.02977"
                           yFract="0.45589586"
                           z3="1.58713"
                           zFract="0.19180916"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51867"
                           xFract="0.96373402"
                           y3="3.43229"
                           yFract="0.38830177"
                           z3="2.88901"
                           zFract="0.34914505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75335"
                           xFract="0.19835996"
                           y3="4.29475"
                           yFract="0.48587358"
                           z3="4.06176"
                           zFract="0.49087521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.3950"
                           xFract="0.94974298"
                           y3="3.19862"
                           yFract="0.36186622"
                           z3="5.61001"
                           zFract="0.67798561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83807"
                           xFract="0.2079445"
                           y3="4.29828"
                           yFract="0.48627293"
                           z3="6.61706"
                           zFract="0.79969045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59314"
                           xFract="0.0671031"
                           y3="5.32399"
                           yFract="0.60231354"
                           z3="0.03027"
                           zFract="0.00365822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39857"
                           xFract="0.158223"
                           y3="7.53027"
                           yFract="0.85191437"
                           z3="1.3239"
                           zFract="0.15999707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3967"
                           xFract="0.04487946"
                           y3="5.70519"
                           yFract="0.64543945"
                           z3="2.64083"
                           zFract="0.31915179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35545"
                           xFract="0.15334474"
                           y3="7.29037"
                           yFract="0.824774"
                           z3="4.29374"
                           zFract="0.51891065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81492"
                           xFract="0.99724937"
                           y3="5.56199"
                           yFract="0.62923895"
                           z3="5.29333"
                           zFract="0.63971393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55288"
                           xFract="0.17568039"
                           y3="7.40078"
                           yFract="0.83726491"
                           z3="6.85155"
                           zFract="0.82802924"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60988"
                           xFract="0.2952609"
                           y3="0.38001"
                           yFract="0.04299128"
                           z3="8.22246"
                           zFract="0.99370759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5204"
                           xFract="0.51140181"
                           y3="1.17846"
                           yFract="0.13332151"
                           z3="1.33959"
                           zFract="0.16189325"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.49919"
                           xFract="0.28273832"
                           y3="0.14869"
                           yFract="0.01682159"
                           z3="2.81252"
                           zFract="0.33990101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.84328"
                           xFract="0.54792986"
                           y3="1.1780"
                           yFract="0.13326947"
                           z3="4.17917"
                           zFract="0.50506454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77137"
                           xFract="0.31353058"
                           y3="0.16929"
                           yFract="0.01915211"
                           z3="5.29888"
                           zFract="0.64038467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72747"
                           xFract="0.53482805"
                           y3="1.14031"
                           yFract="0.12900553"
                           z3="6.98571"
                           zFract="0.84424285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09601"
                           xFract="0.35025775"
                           y3="2.82875"
                           yFract="0.32002209"
                           z3="8.03585"
                           zFract="0.97115525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31771"
                           xFract="0.48847109"
                           y3="4.40257"
                           yFract="0.49807147"
                           z3="1.31056"
                           zFract="0.15838489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.34129"
                           xFract="0.37800676"
                           y3="2.67599"
                           yFract="0.30274005"
                           z3="2.93761"
                           zFract="0.35501849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39406"
                           xFract="0.49710871"
                           y3="4.3358"
                           yFract="0.49051764"
                           z3="4.13925"
                           zFract="0.50024009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44719"
                           xFract="0.38998743"
                           y3="2.67053"
                           yFract="0.30212235"
                           z3="5.63956"
                           zFract="0.68155681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5183"
                           xFract="0.51116423"
                           y3="4.65041"
                           yFract="0.5261101"
                           z3="6.93682"
                           zFract="0.83833436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94561"
                           xFract="0.3332427"
                           y3="5.81135"
                           yFract="0.65744954"
                           z3="8.13742"
                           zFract="0.98343027"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.98052"
                           xFract="0.45032411"
                           y3="7.63988"
                           yFract="0.86431476"
                           z3="1.37122"
                           zFract="0.16571582"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0395"
                           xFract="0.34386466"
                           y3="5.9433"
                           yFract="0.67237731"
                           z3="2.77756"
                           zFract="0.335676"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54456"
                           xFract="0.51413508"
                           y3="7.70394"
                           yFract="0.871562"
                           z3="3.94976"
                           zFract="0.47733969"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.18023"
                           xFract="0.35978572"
                           y3="5.95766"
                           yFract="0.67400188"
                           z3="5.29956"
                           zFract="0.64046685"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.06359"
                           xFract="0.45972199"
                           y3="7.51237"
                           yFract="0.8498893"
                           z3="7.08775"
                           zFract="0.85657467"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11109"
                           xFract="0.69135972"
                           y3="8.36773"
                           yFract="0.94665787"
                           z3="0.0400"
                           zFract="0.00483411"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59066"
                           xFract="0.85874641"
                           y3="1.65873"
                           yFract="0.18765541"
                           z3="1.47438"
                           zFract="0.178183"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.18914"
                           xFract="0.70018967"
                           y3="8.62337"
                           yFract="0.97557893"
                           z3="2.43291"
                           zFract="0.29402407"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23128"
                           xFract="0.81808903"
                           y3="1.73762"
                           yFract="0.19658039"
                           z3="4.14829"
                           zFract="0.5013326"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25134"
                           xFract="0.70722648"
                           y3="8.58008"
                           yFract="0.97068145"
                           z3="5.58665"
                           zFract="0.67516249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31611"
                           xFract="0.82768602"
                           y3="1.39087"
                           yFract="0.15735188"
                           z3="7.13728"
                           zFract="0.86256052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70612"
                           xFract="0.64554466"
                           y3="2.90665"
                           yFract="0.32883507"
                           z3="0.08931"
                           zFract="0.01079337"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28933"
                           xFract="0.82465635"
                           y3="4.7006"
                           yFract="0.53178819"
                           z3="1.28802"
                           zFract="0.15566087"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80869"
                           xFract="0.65714861"
                           y3="2.97576"
                           yFract="0.33665362"
                           z3="2.54053"
                           zFract="0.30703025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.76479"
                           xFract="0.7653141"
                           y3="4.53717"
                           yFract="0.51329903"
                           z3="4.24658"
                           zFract="0.51321123"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85934"
                           xFract="0.66287874"
                           y3="2.93495"
                           yFract="0.33203671"
                           z3="5.83834"
                           zFract="0.70557994"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.01276"
                           xFract="0.79336743"
                           y3="4.6073"
                           yFract="0.52123298"
                           z3="7.18656"
                           zFract="0.86851614"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.4805"
                           xFract="0.62001982"
                           y3="6.13122"
                           yFract="0.69363707"
                           z3="0.1331"
                           zFract="0.01608551"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.79046"
                           xFract="0.88135018"
                           y3="7.04895"
                           yFract="0.79746168"
                           z3="1.2799"
                           zFract="0.15467954"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.49731"
                           xFract="0.62192157"
                           y3="5.93755"
                           yFract="0.6717268"
                           z3="2.67738"
                           zFract="0.32356896"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3389"
                           xFract="0.8302643"
                           y3="6.93822"
                           yFract="0.78493458"
                           z3="3.8613"
                           zFract="0.46664905"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.72541"
                           xFract="0.64772698"
                           y3="6.29938"
                           yFract="0.71266134"
                           z3="5.75723"
                           zFract="0.69577756"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.71091"
                           xFract="0.87235053"
                           y3="6.95288"
                           yFract="0.78659309"
                           z3="7.17532"
                           zFract="0.86715776"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7;s6s10;s8;s13;s8s10s13s14;s15;s11;s16;s1s6;;s2s3s4;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s28;s25s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22;s5s34;s7s11s24;s20s26s38;s9s43;s20s22s26s27s28s38s40s43s44;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07267"
                           xFract="0.0082213"
                           y3="0.22606"
                           yFract="0.02557462"
                           z3="8.1622"
                           zFract="0.986425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19683"
                           xFract="0.13539975"
                           y3="1.82747"
                           yFract="0.2067453"
                           z3="1.51068"
                           zFract="0.18256996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02101"
                           xFract="0.0023769"
                           y3="0.02642"
                           yFract="0.00298895"
                           z3="2.94225"
                           zFract="0.35557925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.02049"
                           xFract="0.11545006"
                           y3="1.86822"
                           yFract="0.21135543"
                           z3="4.10354"
                           zFract="0.49592444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65611"
                           xFract="0.97928288"
                           y3="8.76356"
                           yFract="0.99143891"
                           z3="5.54466"
                           zFract="0.67008788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29172"
                           xFract="0.14613484"
                           y3="1.69654"
                           yFract="0.19193293"
                           z3="6.68253"
                           zFract="0.80760269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79196"
                           xFract="0.99465186"
                           y3="3.12469"
                           yFract="0.35350237"
                           z3="8.06042"
                           zFract="0.9741246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86285"
                           xFract="0.21074791"
                           y3="4.04131"
                           yFract="0.45720141"
                           z3="1.59309"
                           zFract="0.19252944"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51741"
                           xFract="0.96359147"
                           y3="3.42997"
                           yFract="0.3880393"
                           z3="2.88992"
                           zFract="0.34925502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76598"
                           xFract="0.19978882"
                           y3="4.29677"
                           yFract="0.4861021"
                           z3="4.05903"
                           zFract="0.49054528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.40088"
                           xFract="0.9504082"
                           y3="3.20903"
                           yFract="0.36304392"
                           z3="5.60272"
                           zFract="0.67710459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83183"
                           xFract="0.20723856"
                           y3="4.29535"
                           yFract="0.48594146"
                           z3="6.60788"
                           zFract="0.79858103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59153"
                           xFract="0.06692096"
                           y3="5.32202"
                           yFract="0.60209067"
                           z3="0.03832"
                           zFract="0.00463108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.38521"
                           xFract="0.15671155"
                           y3="7.51556"
                           yFract="0.85025019"
                           z3="1.33317"
                           zFract="0.16111737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.38356"
                           xFract="0.0433929"
                           y3="5.70443"
                           yFract="0.64535347"
                           z3="2.66024"
                           zFract="0.32149754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3561"
                           xFract="0.15341828"
                           y3="7.2890"
                           yFract="0.82461901"
                           z3="4.29341"
                           zFract="0.51887077"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82527"
                           xFract="0.99842028"
                           y3="5.55528"
                           yFract="0.62847983"
                           z3="5.30384"
                           zFract="0.6409841"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53889"
                           xFract="0.17409767"
                           y3="7.39008"
                           yFract="0.83605439"
                           z3="6.8594"
                           zFract="0.82897793"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61355"
                           xFract="0.29567609"
                           y3="0.37253"
                           yFract="0.04214506"
                           z3="8.22356"
                           zFract="0.99384053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51677"
                           xFract="0.51099114"
                           y3="1.17444"
                           yFract="0.13286672"
                           z3="1.33575"
                           zFract="0.16142917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.50972"
                           xFract="0.2839296"
                           y3="0.14233"
                           yFract="0.01610207"
                           z3="2.82018"
                           zFract="0.34082675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.84787"
                           xFract="0.54844914"
                           y3="1.17897"
                           yFract="0.13337921"
                           z3="4.16964"
                           zFract="0.50391281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76877"
                           xFract="0.31323644"
                           y3="0.17172"
                           yFract="0.01942702"
                           z3="5.30188"
                           zFract="0.64074722"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72307"
                           xFract="0.53433027"
                           y3="1.14431"
                           yFract="0.12945806"
                           z3="7.00024"
                           zFract="0.84599884"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11196"
                           xFract="0.3520622"
                           y3="2.83418"
                           yFract="0.3206364"
                           z3="8.02826"
                           zFract="0.97023797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32842"
                           xFract="0.48968273"
                           y3="4.40623"
                           yFract="0.49848553"
                           z3="1.31316"
                           zFract="0.15869911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.34142"
                           xFract="0.37802147"
                           y3="2.67639"
                           yFract="0.3027853"
                           z3="2.95606"
                           zFract="0.35724823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37487"
                           xFract="0.49493771"
                           y3="4.34127"
                           yFract="0.49113648"
                           z3="4.1387"
                           zFract="0.50017362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.43721"
                           xFract="0.38885838"
                           y3="2.66438"
                           yFract="0.30142659"
                           z3="5.62515"
                           zFract="0.67981532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5096"
                           xFract="0.51017998"
                           y3="4.6318"
                           yFract="0.52400471"
                           z3="6.94519"
                           zFract="0.83934589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9509"
                           xFract="0.33384116"
                           y3="5.81587"
                           yFract="0.6579609"
                           z3="8.14876"
                           zFract="0.98480074"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.98646"
                           xFract="0.45099612"
                           y3="7.63963"
                           yFract="0.86428648"
                           z3="1.3644"
                           zFract="0.16489161"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04307"
                           xFract="0.34426854"
                           y3="5.93023"
                           yFract="0.67089867"
                           z3="2.76961"
                           zFract="0.33471522"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54324"
                           xFract="0.51398574"
                           y3="7.70217"
                           yFract="0.87136175"
                           z3="3.95291"
                           zFract="0.47772038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.16647"
                           xFract="0.35822903"
                           y3="5.95965"
                           yFract="0.67422701"
                           z3="5.2793"
                           zFract="0.63801837"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.06855"
                           xFract="0.46028312"
                           y3="7.52126"
                           yFract="0.85089505"
                           z3="7.08238"
                           zFract="0.8559257"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11224"
                           xFract="0.69148982"
                           y3="8.36932"
                           yFract="0.94683775"
                           z3="0.03594"
                           zFract="0.00434345"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58379"
                           xFract="0.85796919"
                           y3="1.65577"
                           yFract="0.18732054"
                           z3="1.47158"
                           zFract="0.17784461"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.18474"
                           xFract="0.69969189"
                           y3="8.61326"
                           yFract="0.97443517"
                           z3="2.44738"
                           zFract="0.29577281"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24862"
                           xFract="0.82005074"
                           y3="1.72913"
                           yFract="0.1956199"
                           z3="4.13863"
                           zFract="0.50016516"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24118"
                           xFract="0.70607706"
                           y3="8.58547"
                           yFract="0.97129123"
                           z3="5.58281"
                           zFract="0.67469841"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32899"
                           xFract="0.82914316"
                           y3="1.40006"
                           yFract="0.15839156"
                           z3="7.13505"
                           zFract="0.86229101"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72855"
                           xFract="0.64808221"
                           y3="2.8986"
                           yFract="0.32792436"
                           z3="0.08081"
                           zFract="0.00976612"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27715"
                           xFract="0.8232784"
                           y3="4.68964"
                           yFract="0.53054827"
                           z3="1.28716"
                           zFract="0.15555693"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82225"
                           xFract="0.65868268"
                           y3="2.98782"
                           yFract="0.338018"
                           z3="2.54381"
                           zFract="0.30742665"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.7606"
                           xFract="0.76484007"
                           y3="4.54665"
                           yFract="0.51437152"
                           z3="4.22911"
                           zFract="0.51109993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86189"
                           xFract="0.66316723"
                           y3="2.94244"
                           yFract="0.33288407"
                           z3="5.82557"
                           zFract="0.70403664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.99831"
                           xFract="0.79173268"
                           y3="4.61588"
                           yFract="0.52220365"
                           z3="7.18573"
                           zFract="0.86841584"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.49484"
                           xFract="0.62164214"
                           y3="6.11543"
                           yFract="0.69185071"
                           z3="0.13038"
                           zFract="0.01575679"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.79681"
                           xFract="0.88206856"
                           y3="7.05138"
                           yFract="0.79773659"
                           z3="1.28517"
                           zFract="0.15531644"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.49668"
                           xFract="0.6218503"
                           y3="5.93795"
                           yFract="0.67177205"
                           z3="2.6754"
                           zFract="0.32332967"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36134"
                           xFract="0.83280298"
                           y3="6.94141"
                           yFract="0.78529547"
                           z3="3.86598"
                           zFract="0.46721464"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71066"
                           xFract="0.64605828"
                           y3="6.30642"
                           yFract="0.71345779"
                           z3="5.75745"
                           zFract="0.69580415"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.71806"
                           xFract="0.87315942"
                           y3="6.96396"
                           yFract="0.78784659"
                           z3="7.16906"
                           zFract="0.86640122"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7;s6s10;s8;s13;s8s10s13s14;s15;s11;s16;s1s6;;s2s3s4;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;s14;s8s10s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s5s34;s7s11s24;s20s26s38;s9s43;s20s22s26s27s28s38s40s43s44;s9s11s17s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s17s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s17s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06799"
                           xFract="0.00769184"
                           y3="0.2233"
                           yFract="0.02526237"
                           z3="8.1650"
                           zFract="0.98676339"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19579"
                           xFract="0.13528209"
                           y3="1.80984"
                           yFract="0.20475079"
                           z3="1.51723"
                           zFract="0.18336155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0271"
                           xFract="0.00306588"
                           y3="0.04222"
                           yFract="0.00477643"
                           z3="2.94368"
                           zFract="0.35575207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.00944"
                           xFract="0.11419995"
                           y3="1.86168"
                           yFract="0.21061555"
                           z3="4.1018"
                           zFract="0.49571415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66477"
                           xFract="0.9802626"
                           y3="8.77878"
                           yFract="0.99316078"
                           z3="5.53703"
                           zFract="0.66916577"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27254"
                           xFract="0.14396497"
                           y3="1.69959"
                           yFract="0.19227798"
                           z3="6.68967"
                           zFract="0.80846558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80238"
                           xFract="0.99583069"
                           y3="3.12957"
                           yFract="0.35405446"
                           z3="8.06258"
                           zFract="0.97438564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84183"
                           xFract="0.20836988"
                           y3="4.0534"
                           yFract="0.45856917"
                           z3="1.5985"
                           zFract="0.19318326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51634"
                           xFract="0.96347042"
                           y3="3.4274"
                           yFract="0.38774855"
                           z3="2.89083"
                           zFract="0.349365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77843"
                           xFract="0.20119731"
                           y3="4.29804"
                           yFract="0.48624578"
                           z3="4.05731"
                           zFract="0.49033741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.40721"
                           xFract="0.95112433"
                           y3="3.21931"
                           yFract="0.36420692"
                           z3="5.59581"
                           zFract="0.6762695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82521"
                           xFract="0.20648962"
                           y3="4.29213"
                           yFract="0.48557717"
                           z3="6.59788"
                           zFract="0.7973725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.58865"
                           xFract="0.06659514"
                           y3="5.32231"
                           yFract="0.60212348"
                           z3="0.04645"
                           zFract="0.00561361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37244"
                           xFract="0.15526686"
                           y3="7.50028"
                           yFract="0.84852154"
                           z3="1.34164"
                           zFract="0.162141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.37039"
                           xFract="0.04190295"
                           y3="5.70408"
                           yFract="0.64531387"
                           z3="2.67954"
                           zFract="0.32383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35689"
                           xFract="0.15350765"
                           y3="7.28755"
                           yFract="0.82445497"
                           z3="4.29256"
                           zFract="0.51876804"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83549"
                           xFract="0.99957649"
                           y3="5.54913"
                           yFract="0.62778407"
                           z3="5.31495"
                           zFract="0.64232677"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52445"
                           xFract="0.17246405"
                           y3="7.37916"
                           yFract="0.83481899"
                           z3="6.86694"
                           zFract="0.82988916"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61728"
                           xFract="0.29609807"
                           y3="0.3650"
                           yFract="0.04129317"
                           z3="8.22482"
                           zFract="0.99399281"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51306"
                           xFract="0.51057142"
                           y3="1.17092"
                           yFract="0.1324685"
                           z3="1.33208"
                           zFract="0.16098564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.52112"
                           xFract="0.2852193"
                           y3="0.13685"
                           yFract="0.01548211"
                           z3="2.82813"
                           zFract="0.34178753"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.85215"
                           xFract="0.54893334"
                           y3="1.18071"
                           yFract="0.13357606"
                           z3="4.16009"
                           zFract="0.50275867"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76648"
                           xFract="0.31297736"
                           y3="0.17436"
                           yFract="0.01972569"
                           z3="5.30542"
                           zFract="0.64117504"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7183"
                           xFract="0.53379063"
                           y3="1.14748"
                           yFract="0.12981669"
                           z3="7.01445"
                           zFract="0.84771616"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12769"
                           xFract="0.35384177"
                           y3="2.83913"
                           yFract="0.3211964"
                           z3="8.02199"
                           zFract="0.96948023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33825"
                           xFract="0.49079482"
                           y3="4.4091"
                           yFract="0.49881022"
                           z3="1.31583"
                           zFract="0.15902178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.34048"
                           xFract="0.37791512"
                           y3="2.67545"
                           yFract="0.30267896"
                           z3="2.9736"
                           zFract="0.35936799"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3568"
                           xFract="0.49289342"
                           y3="4.34682"
                           yFract="0.49176436"
                           z3="4.1387"
                           zFract="0.50017362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42627"
                           xFract="0.38762071"
                           y3="2.65819"
                           yFract="0.3007263"
                           z3="5.61007"
                           zFract="0.67799286"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50042"
                           xFract="0.50914143"
                           y3="4.61183"
                           yFract="0.52174547"
                           z3="6.95225"
                           zFract="0.84019912"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95487"
                           xFract="0.3342903"
                           y3="5.82046"
                           yFract="0.65848017"
                           z3="8.16156"
                           zFract="0.98634766"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="3.99267"
                           xFract="0.45169867"
                           y3="7.6393"
                           yFract="0.86424915"
                           z3="1.35764"
                           zFract="0.16407464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0456"
                           xFract="0.34455476"
                           y3="5.91801"
                           yFract="0.6695162"
                           z3="2.76167"
                           zFract="0.33375565"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54084"
                           xFract="0.51371423"
                           y3="7.69974"
                           yFract="0.87108684"
                           z3="3.9566"
                           zFract="0.47816632"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.15245"
                           xFract="0.35664291"
                           y3="5.96268"
                           yFract="0.6745698"
                           z3="5.26039"
                           zFract="0.63573304"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.07359"
                           xFract="0.46085331"
                           y3="7.5315"
                           yFract="0.85205352"
                           z3="7.07586"
                           zFract="0.85513773"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11353"
                           xFract="0.69163576"
                           y3="8.37242"
                           yFract="0.94718846"
                           z3="0.03174"
                           zFract="0.00383587"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.57627"
                           xFract="0.85711844"
                           y3="1.65242"
                           yFract="0.18694155"
                           z3="1.46839"
                           zFract="0.17745909"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1810"
                           xFract="0.69926878"
                           y3="8.60364"
                           yFract="0.97334684"
                           z3="2.46218"
                           zFract="0.29756143"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26576"
                           xFract="0.82198983"
                           y3="1.71952"
                           yFract="0.1945327"
                           z3="4.12888"
                           zFract="0.49898685"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23122"
                           xFract="0.70495027"
                           y3="8.59125"
                           yFract="0.97194514"
                           z3="5.57914"
                           zFract="0.67425488"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34043"
                           xFract="0.83043739"
                           y3="1.40997"
                           yFract="0.1595127"
                           z3="7.13163"
                           zFract="0.8618777"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75129"
                           xFract="0.65065483"
                           y3="2.89056"
                           yFract="0.32701478"
                           z3="0.07251"
                           zFract="0.00876304"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26468"
                           xFract="0.82186764"
                           y3="4.67848"
                           yFract="0.52928571"
                           z3="1.28664"
                           zFract="0.15549409"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83583"
                           xFract="0.66021901"
                           y3="2.99945"
                           yFract="0.33933372"
                           z3="2.54767"
                           zFract="0.30789314"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.75748"
                           xFract="0.7644871"
                           y3="4.55618"
                           yFract="0.51544967"
                           z3="4.2121"
                           zFract="0.50904422"/>
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                           id="a47"
                           x3="5.8645"
                           xFract="0.6634625"
                           y3="2.94946"
                           yFract="0.33367825"
                           z3="5.81226"
                           zFract="0.70242809"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.98505"
                           xFract="0.79023255"
                           y3="4.6246"
                           yFract="0.52319016"
                           z3="7.18383"
                           zFract="0.86818622"/>
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                           id="a49"
                           x3="5.5103"
                           xFract="0.62339116"
                           y3="6.10014"
                           yFract="0.69012092"
                           z3="0.12848"
                           zFract="0.01552717"/>
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                           id="a50"
                           x3="7.80267"
                           xFract="0.88273152"
                           y3="7.05442"
                           yFract="0.79808051"
                           z3="1.29074"
                           zFract="0.15598959"/>
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                           x3="5.49707"
                           xFract="0.62189442"
                           y3="5.9389"
                           yFract="0.67187952"
                           z3="2.67287"
                           zFract="0.32302391"/>
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                           id="a52"
                           x3="7.3839"
                           xFract="0.83535524"
                           y3="6.94534"
                           yFract="0.78574008"
                           z3="3.87109"
                           zFract="0.4678322"/>
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                           id="a53"
                           x3="5.69657"
                           xFract="0.64446425"
                           y3="6.31258"
                           yFract="0.71415468"
                           z3="5.75688"
                           zFract="0.69573526"/>
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                           id="a54"
                           x3="7.72572"
                           xFract="0.87402601"
                           y3="6.97509"
                           yFract="0.78910575"
                           z3="7.16189"
                           zFract="0.8655347"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.61">
                  <crystal>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7;s6s10;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;s14;s8s10s16s26s28s32;s32s33;s10s12s16s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s5s34;s7s11s24;s20s26s38;s9s43;s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06102"
                           xFract="0.00690331"
                           y3="0.21303"
                           yFract="0.02410051"
                           z3="8.17408"
                           zFract="0.98786073"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19546"
                           xFract="0.13524476"
                           y3="1.77334"
                           yFract="0.20062147"
                           z3="1.52969"
                           zFract="0.18486737"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03565"
                           xFract="0.00403316"
                           y3="0.07088"
                           yFract="0.00801879"
                           z3="2.94485"
                           zFract="0.35589347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.99209"
                           xFract="0.11223711"
                           y3="1.84833"
                           yFract="0.20910524"
                           z3="4.10086"
                           zFract="0.49560055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68265"
                           xFract="0.9822854"
                           y3="8.80861"
                           yFract="0.9965355"
                           z3="5.52171"
                           zFract="0.6673143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23653"
                           xFract="0.13989109"
                           y3="1.7057"
                           yFract="0.19296922"
                           z3="6.70099"
                           zFract="0.80983363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8218"
                           xFract="0.99802771"
                           y3="3.13777"
                           yFract="0.35498214"
                           z3="8.06933"
                           zFract="0.9752014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80188"
                           xFract="0.20385025"
                           y3="4.07785"
                           yFract="0.46133525"
                           z3="1.60758"
                           zFract="0.1942806"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51485"
                           xFract="0.96330185"
                           y3="3.42156"
                           yFract="0.38708786"
                           z3="2.89241"
                           zFract="0.34955595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80195"
                           xFract="0.20385817"
                           y3="4.29799"
                           yFract="0.48624012"
                           z3="4.05681"
                           zFract="0.49027699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.42071"
                           xFract="0.95265161"
                           y3="3.23919"
                           yFract="0.36645598"
                           z3="5.58313"
                           zFract="0.67473708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81128"
                           xFract="0.2049137"
                           y3="4.2851"
                           yFract="0.48478185"
                           z3="6.57629"
                           zFract="0.79476328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57926"
                           xFract="0.06553283"
                           y3="5.32976"
                           yFract="0.60296631"
                           z3="0.06251"
                           zFract="0.00755451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34937"
                           xFract="0.1526569"
                           y3="7.46877"
                           yFract="0.84495675"
                           z3="1.35631"
                           zFract="0.16391391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.34401"
                           xFract="0.03891853"
                           y3="5.70427"
                           yFract="0.64533537"
                           z3="2.71755"
                           zFract="0.32842362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35863"
                           xFract="0.1537045"
                           y3="7.28471"
                           yFract="0.82413368"
                           z3="4.28931"
                           zFract="0.51837527"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01611"
                           xFract="0.00182256"
                           y3="5.53889"
                           yFract="0.6266256"
                           z3="5.33869"
                           zFract="0.64519582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49476"
                           xFract="0.16910516"
                           y3="7.35687"
                           yFract="0.83229728"
                           z3="6.88093"
                           zFract="0.83157989"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62437"
                           xFract="0.29690018"
                           y3="0.34998"
                           yFract="0.03959393"
                           z3="8.22769"
                           zFract="0.99433965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5057"
                           xFract="0.50973877"
                           y3="1.16577"
                           yFract="0.13188587"
                           z3="1.32566"
                           zFract="0.16020977"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.54616"
                           xFract="0.28805213"
                           y3="0.1283"
                           yFract="0.01451483"
                           z3="2.84448"
                           zFract="0.34376347"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.85989"
                           xFract="0.54980899"
                           y3="1.18629"
                           yFract="0.13420734"
                           z3="4.1411"
                           zFract="0.50046367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76275"
                           xFract="0.31255538"
                           y3="0.18017"
                           yFract="0.02038299"
                           z3="5.31423"
                           zFract="0.64223976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.70795"
                           xFract="0.53261971"
                           y3="1.15173"
                           yFract="0.1302975"
                           z3="7.04126"
                           zFract="0.85095623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.15775"
                           xFract="0.35724251"
                           y3="2.84743"
                           yFract="0.3221354"
                           z3="8.01355"
                           zFract="0.96846023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35503"
                           xFract="0.49269317"
                           y3="4.41175"
                           yFract="0.49911002"
                           z3="1.32114"
                           zFract="0.15966351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.33527"
                           xFract="0.3773257"
                           y3="2.66953"
                           yFract="0.30200922"
                           z3="3.00494"
                           zFract="0.36315552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32521"
                           xFract="0.48931958"
                           y3="4.35811"
                           yFract="0.49304162"
                           z3="4.14036"
                           zFract="0.50037424"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4019"
                           xFract="0.38486369"
                           y3="2.64557"
                           yFract="0.29929858"
                           z3="5.57853"
                           zFract="0.67418116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48079"
                           xFract="0.50692065"
                           y3="4.56907"
                           yFract="0.51690794"
                           z3="6.96219"
                           zFract="0.84140039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95904"
                           xFract="0.33476206"
                           y3="5.82982"
                           yFract="0.65953909"
                           z3="8.19075"
                           zFract="0.98987535"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.00574"
                           xFract="0.4531773"
                           y3="7.63818"
                           yFract="0.86412244"
                           z3="1.34447"
                           zFract="0.16248301"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04763"
                           xFract="0.34478442"
                           y3="5.89674"
                           yFract="0.66710988"
                           z3="2.74554"
                           zFract="0.33180629"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53268"
                           xFract="0.51279107"
                           y3="7.69294"
                           yFract="0.87031754"
                           z3="3.96548"
                           zFract="0.4792395"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12408"
                           xFract="0.35343336"
                           y3="5.97205"
                           yFract="0.67562985"
                           z3="5.22764"
                           zFract="0.63177511"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.08353"
                           xFract="0.46197784"
                           y3="7.55511"
                           yFract="0.85472456"
                           z3="7.05978"
                           zFract="0.85319442"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11664"
                           xFract="0.6919876"
                           y3="8.38264"
                           yFract="0.94834467"
                           z3="0.02327"
                           zFract="0.00281225"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.55952"
                           xFract="0.85522348"
                           y3="1.64452"
                           yFract="0.18604781"
                           z3="1.46089"
                           zFract="0.1765527"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17558"
                           xFract="0.6986556"
                           y3="8.58607"
                           yFract="0.97135911"
                           z3="2.4921"
                           zFract="0.30117735"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29878"
                           xFract="0.82572544"
                           y3="1.69732"
                           yFract="0.19202117"
                           z3="4.10954"
                           zFract="0.49664956"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21238"
                           xFract="0.70281886"
                           y3="8.60394"
                           yFract="0.97338078"
                           z3="5.57249"
                           zFract="0.67345121"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35897"
                           xFract="0.83253486"
                           y3="1.4316"
                           yFract="0.16195974"
                           z3="7.12109"
                           zFract="0.86060391"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79704"
                           xFract="0.65583062"
                           y3="2.87474"
                           yFract="0.32522503"
                           z3="0.05706"
                           zFract="0.00689586"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23951"
                           xFract="0.81902011"
                           y3="4.65599"
                           yFract="0.52674137"
                           z3="1.28659"
                           zFract="0.15548805"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86232"
                           xFract="0.66321588"
                           y3="3.02086"
                           yFract="0.34175588"
                           z3="2.55696"
                           zFract="0.30901586"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.75444"
                           xFract="0.76414318"
                           y3="4.57544"
                           yFract="0.51762859"
                           z3="4.18008"
                           zFract="0.50517451"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86972"
                           xFract="0.66405305"
                           y3="2.96172"
                           yFract="0.33506525"
                           z3="5.78411"
                           zFract="0.69902609"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.96283"
                           xFract="0.78771875"
                           y3="4.64208"
                           yFract="0.52516771"
                           z3="7.17656"
                           zFract="0.86730762"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.54361"
                           xFract="0.62715958"
                           y3="6.07221"
                           yFract="0.68696115"
                           z3="0.12672"
                           zFract="0.01531447"/>
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                           id="a50"
                           x3="7.8124"
                           xFract="0.88383229"
                           y3="7.06203"
                           yFract="0.79894145"
                           z3="1.30244"
                           zFract="0.15740357"/>
                     <atom elementType="Cu"
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                           x3="5.50102"
                           xFract="0.62234129"
                           y3="5.94292"
                           yFract="0.67233431"
                           z3="2.66649"
                           zFract="0.32225287"/>
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                           id="a52"
                           x3="7.42869"
                           xFract="0.84042242"
                           y3="6.9554"
                           yFract="0.78687818"
                           z3="3.88275"
                           zFract="0.46924134"/>
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                           x3="5.67051"
                           xFract="0.64151603"
                           y3="6.32185"
                           yFract="0.71520342"
                           z3="5.75349"
                           zFract="0.69532557"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.74225"
                           xFract="0.87589608"
                           y3="6.9972"
                           yFract="0.7916071"
                           z3="7.14502"
                           zFract="0.86349592"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7;s6s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;s14;s8s10s16s26s28s32;s32s33;s10s12s16s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s5s34;s7s11s24;s20s26s38;s9s43;s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05867"
                           xFract="0.00663745"
                           y3="0.20561"
                           yFract="0.02326107"
                           z3="8.18029"
                           zFract="0.98861123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19625"
                           xFract="0.13533413"
                           y3="1.75497"
                           yFract="0.19854323"
                           z3="1.53549"
                           zFract="0.18556832"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03813"
                           xFract="0.00431372"
                           y3="0.08332"
                           yFract="0.00942616"
                           z3="2.94444"
                           zFract="0.35584392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.98606"
                           xFract="0.11155492"
                           y3="1.8418"
                           yFract="0.20836648"
                           z3="4.10178"
                           zFract="0.49571174"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69169"
                           xFract="0.98330811"
                           y3="8.82303"
                           yFract="0.99816687"
                           z3="5.51412"
                           zFract="0.66639703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22006"
                           xFract="0.13802781"
                           y3="1.70865"
                           yFract="0.19330296"
                           z3="6.70522"
                           zFract="0.81034484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83062"
                           xFract="0.99902554"
                           y3="3.14118"
                           yFract="0.35536792"
                           z3="8.07398"
                           zFract="0.97576337"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78326"
                           xFract="0.20174374"
                           y3="4.08961"
                           yFract="0.46266568"
                           z3="1.61125"
                           zFract="0.19472413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51447"
                           xFract="0.96325886"
                           y3="3.4183"
                           yFract="0.38671905"
                           z3="2.89299"
                           zFract="0.34962604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81265"
                           xFract="0.20506869"
                           y3="4.29658"
                           yFract="0.48608061"
                           z3="4.05794"
                           zFract="0.49041355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.42762"
                           xFract="0.95343335"
                           y3="3.24861"
                           yFract="0.36752169"
                           z3="5.57734"
                           zFract="0.67403735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80416"
                           xFract="0.2041082"
                           y3="4.28141"
                           yFract="0.4843644"
                           z3="6.56515"
                           zFract="0.79341698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57281"
                           xFract="0.06480313"
                           y3="5.33686"
                           yFract="0.60376955"
                           z3="0.07018"
                           zFract="0.00848145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33941"
                           xFract="0.15153011"
                           y3="7.45288"
                           yFract="0.84315908"
                           z3="1.36264"
                           zFract="0.16467891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.33086"
                           xFract="0.03743085"
                           y3="5.70463"
                           yFract="0.6453761"
                           z3="2.73615"
                           zFract="0.33067148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35943"
                           xFract="0.15379501"
                           y3="7.28351"
                           yFract="0.82399792"
                           z3="4.28692"
                           zFract="0.51808643"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02568"
                           xFract="0.00290523"
                           y3="5.5350"
                           yFract="0.62618552"
                           z3="5.35119"
                           zFract="0.64670648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47975"
                           xFract="0.16740705"
                           y3="7.34559"
                           yFract="0.83102115"
                           z3="6.88734"
                           zFract="0.83235456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62746"
                           xFract="0.29724976"
                           y3="0.34255"
                           yFract="0.03875336"
                           z3="8.22922"
                           zFract="0.99452456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50222"
                           xFract="0.50934507"
                           y3="1.1643"
                           yFract="0.13171957"
                           z3="1.32308"
                           zFract="0.15989797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.55963"
                           xFract="0.28957601"
                           y3="0.12509"
                           yFract="0.01415168"
                           z3="2.85268"
                           zFract="0.34475446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8634"
                           xFract="0.55020608"
                           y3="1.19004"
                           yFract="0.13463158"
                           z3="4.13169"
                           zFract="0.49932645"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76123"
                           xFract="0.31238342"
                           y3="0.18327"
                           yFract="0.0207337"
                           z3="5.31953"
                           zFract="0.64288028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7025"
                           xFract="0.53200314"
                           y3="1.15302"
                           yFract="0.13044344"
                           z3="7.05353"
                           zFract="0.85243909"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.17168"
                           xFract="0.35881844"
                           y3="2.85066"
                           yFract="0.32250081"
                           z3="8.01142"
                           zFract="0.96820281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36194"
                           xFract="0.49347491"
                           y3="4.41127"
                           yFract="0.49905572"
                           z3="1.32365"
                           zFract="0.15996685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.33101"
                           xFract="0.37684376"
                           y3="2.66457"
                           yFract="0.30144808"
                           z3="3.01833"
                           zFract="0.36477373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31219"
                           xFract="0.4878466"
                           y3="4.36382"
                           yFract="0.4936876"
                           z3="4.14201"
                           zFract="0.50057365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38864"
                           xFract="0.38336356"
                           y3="2.63907"
                           yFract="0.29856322"
                           z3="5.56241"
                           zFract="0.67223301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47045"
                           xFract="0.50575087"
                           y3="4.54693"
                           yFract="0.5144032"
                           z3="6.96506"
                           zFract="0.84174724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95941"
                           xFract="0.33480392"
                           y3="5.83456"
                           yFract="0.66007533"
                           z3="8.20672"
                           zFract="0.99180537"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.01258"
                           xFract="0.45395113"
                           y3="7.63727"
                           yFract="0.86401949"
                           z3="1.33815"
                           zFract="0.16171922"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04716"
                           xFract="0.34473125"
                           y3="5.88796"
                           yFract="0.66611658"
                           z3="2.73723"
                           zFract="0.330802"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5269"
                           xFract="0.51213717"
                           y3="7.68863"
                           yFract="0.86982995"
                           z3="3.97061"
                           zFract="0.47985947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10996"
                           xFract="0.35183594"
                           y3="5.97842"
                           yFract="0.6763505"
                           z3="5.21424"
                           zFract="0.63015568"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.08827"
                           xFract="0.46251409"
                           y3="7.56801"
                           yFract="0.85618397"
                           z3="7.05047"
                           zFract="0.85206928"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11852"
                           xFract="0.69220029"
                           y3="8.38952"
                           yFract="0.94912302"
                           z3="0.01917"
                           zFract="0.00231675"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.55042"
                           xFract="0.85419397"
                           y3="1.63998"
                           yFract="0.18553419"
                           z3="1.45661"
                           zFract="0.17603545"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17392"
                           xFract="0.6984678"
                           y3="8.57815"
                           yFract="0.97046311"
                           z3="2.50693"
                           zFract="0.3029696"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31436"
                           xFract="0.82748804"
                           y3="1.6849"
                           yFract="0.19061608"
                           z3="4.10015"
                           zFract="0.49551475"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2037"
                           xFract="0.70183687"
                           y3="8.61083"
                           yFract="0.97416026"
                           z3="5.56958"
                           zFract="0.67309953"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36617"
                           xFract="0.83334941"
                           y3="1.44311"
                           yFract="0.16326189"
                           z3="7.11391"
                           zFract="0.85973619"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81972"
                           xFract="0.65839645"
                           y3="2.86709"
                           yFract="0.32435957"
                           z3="0.05014"
                           zFract="0.00605956"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22712"
                           xFract="0.81761841"
                           y3="4.64486"
                           yFract="0.52548222"
                           z3="1.28704"
                           zFract="0.15554243"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8749"
                           xFract="0.66463908"
                           y3="3.03039"
                           yFract="0.34283403"
                           z3="2.56231"
                           zFract="0.30966243"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.75454"
                           xFract="0.76415449"
                           y3="4.58521"
                           yFract="0.51873389"
                           z3="4.16536"
                           zFract="0.50339556"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87225"
                           xFract="0.66433928"
                           y3="2.96681"
                           yFract="0.33564109"
                           z3="5.76932"
                           zFract="0.69723867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.95416"
                           xFract="0.7867379"
                           y3="4.65068"
                           yFract="0.52614064"
                           z3="7.17106"
                           zFract="0.86664292"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.56098"
                           xFract="0.62912469"
                           y3="6.06007"
                           yFract="0.68558773"
                           z3="0.12665"
                           zFract="0.01530601"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.81604"
                           xFract="0.88424409"
                           y3="7.06645"
                           yFract="0.79944149"
                           z3="1.30841"
                           zFract="0.15812506"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.50457"
                           xFract="0.62274291"
                           y3="5.94617"
                           yFract="0.67270199"
                           z3="2.66279"
                           zFract="0.32180572"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45061"
                           xFract="0.84290227"
                           y3="6.96156"
                           yFract="0.78757508"
                           z3="3.88938"
                           zFract="0.4700426"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6586"
                           xFract="0.64016863"
                           y3="6.3248"
                           yFract="0.71553716"
                           z3="5.75077"
                           zFract="0.69499685"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.7509"
                           xFract="0.87687467"
                           y3="7.0081"
                           yFract="0.79284024"
                           z3="7.13544"
                           zFract="0.86233815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7;s6s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;s14;s8s10s16s26s28s32;s32s33;s10s12s16s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s5s34;s7s11s24;s20s26s38;s9s43;s9s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05697"
                           xFract="0.00644513"
                           y3="0.19678"
                           yFract="0.02226211"
                           z3="8.18753"
                           zFract="0.9894862"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19771"
                           xFract="0.13549931"
                           y3="1.7368"
                           yFract="0.19648763"
                           z3="1.54092"
                           zFract="0.18622455"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03943"
                           xFract="0.00446079"
                           y3="0.09422"
                           yFract="0.0106593"
                           z3="2.9433"
                           zFract="0.35570615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.98197"
                           xFract="0.11109221"
                           y3="1.83555"
                           yFract="0.20765941"
                           z3="4.10369"
                           zFract="0.49594257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70069"
                           xFract="0.9843263"
                           y3="8.8370"
                           yFract="0.99974732"
                           z3="5.50666"
                           zFract="0.66549547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20483"
                           xFract="0.13630481"
                           y3="1.71145"
                           yFract="0.19361973"
                           z3="6.70854"
                           zFract="0.81074607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83875"
                           xFract="0.9999453"
                           y3="3.14422"
                           yFract="0.35571184"
                           z3="8.07953"
                           zFract="0.9764341"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76567"
                           xFract="0.19975375"
                           y3="4.10073"
                           yFract="0.46392371"
                           z3="1.61436"
                           zFract="0.19509998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51435"
                           xFract="0.96324529"
                           y3="3.41483"
                           yFract="0.38632648"
                           z3="2.89337"
                           zFract="0.34967196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82242"
                           xFract="0.20617399"
                           y3="4.2942"
                           yFract="0.48581135"
                           z3="4.05992"
                           zFract="0.49065284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.43446"
                           xFract="0.95420717"
                           y3="3.25758"
                           yFract="0.36853648"
                           z3="5.5719"
                           zFract="0.67337991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79707"
                           xFract="0.20330609"
                           y3="4.27767"
                           yFract="0.48394128"
                           z3="6.55409"
                           zFract="0.79208035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.56523"
                           xFract="0.06394559"
                           y3="5.34612"
                           yFract="0.60481715"
                           z3="0.07745"
                           zFract="0.00936005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3307"
                           xFract="0.15054473"
                           y3="7.43709"
                           yFract="0.84137273"
                           z3="1.36838"
                           zFract="0.1653726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31779"
                           xFract="0.03595221"
                           y3="5.70503"
                           yFract="0.64542135"
                           z3="2.7544"
                           zFract="0.33287705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3601"
                           xFract="0.15387081"
                           y3="7.28259"
                           yFract="0.82389384"
                           z3="4.28402"
                           zFract="0.51773596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03496"
                           xFract="0.00395509"
                           y3="5.53207"
                           yFract="0.62585404"
                           z3="5.36402"
                           zFract="0.64825702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4648"
                           xFract="0.16571573"
                           y3="7.3343"
                           yFract="0.82974389"
                           z3="6.89333"
                           zFract="0.83307847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63008"
                           xFract="0.29754616"
                           y3="0.33521"
                           yFract="0.03792297"
                           z3="8.23077"
                           zFract="0.99471188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49895"
                           xFract="0.50897513"
                           y3="1.16362"
                           yFract="0.13164264"
                           z3="1.32101"
                           zFract="0.1596478"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.57361"
                           xFract="0.2911576"
                           y3="0.12251"
                           yFract="0.0138598"
                           z3="2.86076"
                           zFract="0.34573095"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.86672"
                           xFract="0.55058168"
                           y3="1.19435"
                           yFract="0.13511918"
                           z3="4.12238"
                           zFract="0.49820131"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75989"
                           xFract="0.31223182"
                           y3="0.18645"
                           yFract="0.02109346"
                           z3="5.32544"
                           zFract="0.64359452"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69693"
                           xFract="0.531373"
                           y3="1.15392"
                           yFract="0.13054526"
                           z3="7.06488"
                           zFract="0.85381077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18463"
                           xFract="0.3602835"
                           y3="2.85318"
                           yFract="0.32278591"
                           z3="8.01069"
                           zFract="0.96811459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36787"
                           xFract="0.49414579"
                           y3="4.40947"
                           yFract="0.49885208"
                           z3="1.32602"
                           zFract="0.16025328"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.32567"
                           xFract="0.37623964"
                           y3="2.65834"
                           yFract="0.30074327"
                           z3="3.0300"
                           zFract="0.36618409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30126"
                           xFract="0.48661007"
                           y3="4.36956"
                           yFract="0.49433698"
                           z3="4.14418"
                           zFract="0.5008359"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3748"
                           xFract="0.38179781"
                           y3="2.63243"
                           yFract="0.29781202"
                           z3="5.54627"
                           zFract="0.67028245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45988"
                           xFract="0.50455506"
                           y3="4.52473"
                           yFract="0.51189167"
                           z3="6.96653"
                           zFract="0.84192489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95878"
                           xFract="0.33473264"
                           y3="5.83931"
                           yFract="0.66061271"
                           z3="8.22332"
                           zFract="0.99381153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.0196"
                           xFract="0.45474531"
                           y3="7.6361"
                           yFract="0.86388712"
                           z3="1.33206"
                           zFract="0.16098323"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04575"
                           xFract="0.34457173"
                           y3="5.88054"
                           yFract="0.66527714"
                           z3="2.72868"
                           zFract="0.32976871"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51999"
                           xFract="0.51135542"
                           y3="7.68376"
                           yFract="0.86927899"
                           z3="3.97618"
                           zFract="0.48053262"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0960"
                           xFract="0.35025661"
                           y3="5.98591"
                           yFract="0.67719786"
                           z3="5.20304"
                           zFract="0.62880213"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.09277"
                           xFract="0.46302318"
                           y3="7.58134"
                           yFract="0.85769202"
                           z3="7.0405"
                           zFract="0.85086438"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12066"
                           xFract="0.69244239"
                           y3="8.39742"
                           yFract="0.95001676"
                           z3="0.01525"
                           zFract="0.00184301"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.54094"
                           xFract="0.85312148"
                           y3="1.63504"
                           yFract="0.18497531"
                           z3="1.4520"
                           zFract="0.17547832"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17296"
                           xFract="0.6983592"
                           y3="8.57085"
                           yFract="0.96963724"
                           z3="2.52151"
                           zFract="0.30473163"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32912"
                           xFract="0.82915787"
                           y3="1.67172"
                           yFract="0.189125"
                           z3="4.09108"
                           zFract="0.49441861"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19562"
                           xFract="0.70092277"
                           y3="8.61806"
                           yFract="0.9749782"
                           z3="5.5670"
                           zFract="0.67278773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37214"
                           xFract="0.83402481"
                           y3="1.45491"
                           yFract="0.16459685"
                           z3="7.10548"
                           zFract="0.8587174"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84207"
                           xFract="0.66092495"
                           y3="2.85968"
                           yFract="0.32352126"
                           z3="0.04387"
                           zFract="0.00530181"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21509"
                           xFract="0.81625743"
                           y3="4.63392"
                           yFract="0.52424455"
                           z3="1.28776"
                           zFract="0.15562945"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88684"
                           xFract="0.66598987"
                           y3="3.03898"
                           yFract="0.34380583"
                           z3="2.56809"
                           zFract="0.31036095"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.75574"
                           xFract="0.76429025"
                           y3="4.5951"
                           yFract="0.51985277"
                           z3="4.15167"
                           zFract="0.50174109"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87469"
                           xFract="0.66461532"
                           y3="2.97114"
                           yFract="0.33613096"
                           z3="5.75408"
                           zFract="0.69539688"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.94727"
                           xFract="0.78595842"
                           y3="4.65906"
                           yFract="0.52708869"
                           z3="7.16422"
                           zFract="0.86581629"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.57849"
                           xFract="0.63110563"
                           y3="6.04943"
                           yFract="0.684384"
                           z3="0.12699"
                           zFract="0.0153471"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.8187"
                           xFract="0.88454502"
                           y3="7.07119"
                           yFract="0.79997774"
                           z3="1.31435"
                           zFract="0.15884292"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.50912"
                           xFract="0.62325766"
                           y3="5.95034"
                           yFract="0.67317375"
                           z3="2.65882"
                           zFract="0.32132593"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47203"
                           xFract="0.84532556"
                           y3="6.96851"
                           yFract="0.78836134"
                           z3="3.89662"
                           zFract="0.47091757"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64748"
                           xFract="0.6389106"
                           y3="6.32653"
                           yFract="0.71573287"
                           z3="5.74741"
                           zFract="0.69459079"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.75965"
                           xFract="0.87786458"
                           y3="7.01884"
                           yFract="0.79405528"
                           z3="7.1252"
                           zFract="0.86110061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;;s2;;s4s8;s7s9;s6s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;;s8s10s14s16s26s28s32;s33;s10s12s16s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s5s34;s7s11;s20s26s38;s9s43;s9s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s7s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05586"
                           xFract="0.00631955"
                           y3="0.18668"
                           yFract="0.02111948"
                           z3="8.19569"
                           zFract="0.99047236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19987"
                           xFract="0.13574367"
                           y3="1.71902"
                           yFract="0.19447614"
                           z3="1.54593"
                           zFract="0.18683002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03961"
                           xFract="0.00448116"
                           y3="0.10343"
                           yFract="0.01170124"
                           z3="2.94134"
                           zFract="0.35546928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.97989"
                           xFract="0.1108569"
                           y3="1.8297"
                           yFract="0.20699759"
                           z3="4.10661"
                           zFract="0.49629546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7096"
                           xFract="0.98533431"
                           y3="0.0112"
                           yFract="0.00126708"
                           z3="5.49937"
                           zFract="0.66461445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19095"
                           xFract="0.13473453"
                           y3="1.71405"
                           yFract="0.19391387"
                           z3="6.71099"
                           zFract="0.81104216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00691"
                           xFract="0.00078174"
                           y3="3.14695"
                           yFract="0.35602069"
                           z3="8.0860"
                           zFract="0.97721602"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7492"
                           xFract="0.19789046"
                           y3="4.11102"
                           yFract="0.46508784"
                           z3="1.61692"
                           zFract="0.19540936"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51451"
                           xFract="0.96326339"
                           y3="3.41112"
                           yFract="0.38590676"
                           z3="2.89352"
                           zFract="0.34969009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83109"
                           xFract="0.20715484"
                           y3="4.29085"
                           yFract="0.48543236"
                           z3="4.06266"
                           zFract="0.49098397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.44112"
                           xFract="0.95496063"
                           y3="3.26599"
                           yFract="0.36948792"
                           z3="5.56676"
                           zFract="0.67275872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79012"
                           xFract="0.20251982"
                           y3="4.27392"
                           yFract="0.48351704"
                           z3="6.54331"
                           zFract="0.79077756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55651"
                           xFract="0.06295908"
                           y3="5.35742"
                           yFract="0.60609554"
                           z3="0.08421"
                           zFract="0.01017702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32337"
                           xFract="0.14971547"
                           y3="7.42153"
                           yFract="0.83961239"
                           z3="1.3736"
                           zFract="0.16600345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30484"
                           xFract="0.03448715"
                           y3="5.70535"
                           yFract="0.64545755"
                           z3="2.77227"
                           zFract="0.33503669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36057"
                           xFract="0.15392398"
                           y3="7.28205"
                           yFract="0.82383275"
                           z3="4.2806"
                           zFract="0.51732264"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04392"
                           xFract="0.00496876"
                           y3="5.53018"
                           yFract="0.62564022"
                           z3="5.37713"
                           zFract="0.6498414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45002"
                           xFract="0.16404364"
                           y3="7.32303"
                           yFract="0.82846889"
                           z3="6.89888"
                           zFract="0.8337492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63213"
                           xFract="0.29777808"
                           y3="0.32797"
                           yFract="0.0371039"
                           z3="8.23232"
                           zFract="0.9948992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49596"
                           xFract="0.50863686"
                           y3="1.16378"
                           yFract="0.13166074"
                           z3="1.31952"
                           zFract="0.15946773"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.58801"
                           xFract="0.2927867"
                           y3="0.12049"
                           yFract="0.01363127"
                           z3="2.86867"
                           zFract="0.3466869"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.86985"
                           xFract="0.55093578"
                           y3="1.19915"
                           yFract="0.13566222"
                           z3="4.11316"
                           zFract="0.49708704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75871"
                           xFract="0.31209833"
                           y3="0.18967"
                           yFract="0.02145774"
                           z3="5.33195"
                           zFract="0.64438127"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6913"
                           xFract="0.53073606"
                           y3="1.15454"
                           yFract="0.1306154"
                           z3="7.07518"
                           zFract="0.85505555"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.19641"
                           xFract="0.3616162"
                           y3="2.85493"
                           yFract="0.32298389"
                           z3="8.01137"
                           zFract="0.96819677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37283"
                           xFract="0.49470692"
                           y3="4.4063"
                           yFract="0.49849345"
                           z3="1.32821"
                           zFract="0.16051794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.31926"
                           xFract="0.37551446"
                           y3="2.65091"
                           yFract="0.2999027"
                           z3="3.03981"
                           zFract="0.36736965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29256"
                           xFract="0.48562582"
                           y3="4.3753"
                           yFract="0.49498636"
                           z3="4.14682"
                           zFract="0.50115495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36045"
                           xFract="0.38017437"
                           y3="2.62563"
                           yFract="0.29704272"
                           z3="5.53029"
                           zFract="0.66835122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44918"
                           xFract="0.50334455"
                           y3="4.50281"
                           yFract="0.50941182"
                           z3="6.96664"
                           zFract="0.84193819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95726"
                           xFract="0.33456068"
                           y3="5.84405"
                           yFract="0.66114896"
                           z3="8.24037"
                           zFract="0.99587207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.02683"
                           xFract="0.45556326"
                           y3="7.63463"
                           yFract="0.86372082"
                           z3="1.32622"
                           zFract="0.16027745"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04346"
                           xFract="0.34431266"
                           y3="5.87455"
                           yFract="0.66459948"
                           z3="2.7199"
                           zFract="0.32870762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51199"
                           xFract="0.51045037"
                           y3="7.67839"
                           yFract="0.86867147"
                           z3="3.98214"
                           zFract="0.4812529"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0823"
                           xFract="0.34870671"
                           y3="5.99448"
                           yFract="0.6781674"
                           z3="5.19416"
                           zFract="0.62772896"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.09696"
                           xFract="0.4634972"
                           y3="7.5949"
                           yFract="0.85922609"
                           z3="7.02997"
                           zFract="0.8495918"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12311"
                           xFract="0.69271957"
                           y3="8.40622"
                           yFract="0.95101232"
                           z3="0.01156"
                           zFract="0.00139706"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53117"
                           xFract="0.85201618"
                           y3="1.62969"
                           yFract="0.18437006"
                           z3="1.44708"
                           zFract="0.17488372"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17267"
                           xFract="0.69832639"
                           y3="8.56415"
                           yFract="0.96887926"
                           z3="2.53576"
                           zFract="0.30645378"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34291"
                           xFract="0.83071796"
                           y3="1.6579"
                           yFract="0.18756151"
                           z3="4.08239"
                           zFract="0.4933684"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18819"
                           xFract="0.7000822"
                           y3="8.62557"
                           yFract="0.97582782"
                           z3="5.56475"
                           zFract="0.67251581"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37704"
                           xFract="0.83457915"
                           y3="1.46686"
                           yFract="0.16594878"
                           z3="7.09581"
                           zFract="0.85754875"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86393"
                           xFract="0.66339802"
                           y3="2.85259"
                           yFract="0.32271916"
                           z3="0.03829"
                           zFract="0.00462746"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20357"
                           xFract="0.81495415"
                           y3="4.62326"
                           yFract="0.52303856"
                           z3="1.28873"
                           zFract="0.15574667"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8980"
                           xFract="0.66725243"
                           y3="3.04652"
                           yFract="0.34465884"
                           z3="2.57428"
                           zFract="0.31110903"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.75805"
                           xFract="0.76455159"
                           y3="4.60516"
                           yFract="0.52099088"
                           z3="4.13911"
                           zFract="0.50022317"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87701"
                           xFract="0.66487779"
                           y3="2.9747"
                           yFract="0.33653371"
                           z3="5.73841"
                           zFract="0.69350311"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.94226"
                           xFract="0.78539163"
                           y3="4.66712"
                           yFract="0.52800053"
                           z3="7.15601"
                           zFract="0.86482409"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.59586"
                           xFract="0.63307073"
                           y3="6.04044"
                           yFract="0.68336695"
                           z3="0.12764"
                           zFract="0.01542566"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.82029"
                           xFract="0.8847249"
                           y3="7.07618"
                           yFract="0.80054226"
                           z3="1.3202"
                           zFract="0.15954991"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.51462"
                           xFract="0.62387989"
                           y3="5.95547"
                           yFract="0.67375412"
                           z3="2.65463"
                           zFract="0.32081956"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49281"
                           xFract="0.84767644"
                           y3="6.97626"
                           yFract="0.78923812"
                           z3="3.90454"
                           zFract="0.47187472"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.63715"
                           xFract="0.63774195"
                           y3="6.32703"
                           yFract="0.71578944"
                           z3="5.74346"
                           zFract="0.69411342"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.76838"
                           xFract="0.87885222"
                           y3="7.02941"
                           yFract="0.79525108"
                           z3="7.11434"
                           zFract="0.85978815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s12s22s23s24s25s27s28;s25s29;s12s18s30;;s8s10s14s26s28s32;s33;s10s12s16s28s30s33s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s34;s5s11;s20s26s38;s9s43;s9s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48;s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05522"
                           xFract="0.00624715"
                           y3="0.17546"
                           yFract="0.01985014"
                           z3="8.20465"
                           zFract="0.99155521"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20275"
                           xFract="0.13606949"
                           y3="1.7018"
                           yFract="0.19252801"
                           z3="1.55049"
                           zFract="0.18738111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03871"
                           xFract="0.00437934"
                           y3="0.11078"
                           yFract="0.01253276"
                           z3="2.93852"
                           zFract="0.35512847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.97992"
                           xFract="0.11086029"
                           y3="1.82435"
                           yFract="0.20639233"
                           z3="4.11053"
                           zFract="0.4967692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71836"
                           xFract="0.98632534"
                           y3="0.02399"
                           yFract="0.00271404"
                           z3="5.4923"
                           zFract="0.66376002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17848"
                           xFract="0.13332378"
                           y3="1.71639"
                           yFract="0.1941786"
                           z3="6.71264"
                           zFract="0.81124157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01356"
                           xFract="0.00153407"
                           y3="3.14943"
                           yFract="0.35630126"
                           z3="8.0934"
                           zFract="0.97811033"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73386"
                           xFract="0.19615502"
                           y3="4.12034"
                           yFract="0.46614223"
                           z3="1.61893"
                           zFract="0.19565228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51497"
                           xFract="0.96331543"
                           y3="3.40714"
                           yFract="0.3854565"
                           z3="2.89341"
                           zFract="0.3496768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83855"
                           xFract="0.2079988"
                           y3="4.28656"
                           yFract="0.48494703"
                           z3="4.06609"
                           zFract="0.4913985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.44751"
                           xFract="0.95568354"
                           y3="3.27377"
                           yFract="0.37036809"
                           z3="5.5619"
                           zFract="0.67217138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7834"
                           xFract="0.20175958"
                           y3="4.27015"
                           yFract="0.48309053"
                           z3="6.53303"
                           zFract="0.78953519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54668"
                           xFract="0.06184699"
                           y3="5.37063"
                           yFract="0.60759001"
                           z3="0.09037"
                           zFract="0.01092147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31753"
                           xFract="0.14905478"
                           y3="7.40632"
                           yFract="0.83789166"
                           z3="1.3784"
                           zFract="0.16658355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29205"
                           xFract="0.0330402"
                           y3="5.70545"
                           yFract="0.64546886"
                           z3="2.78971"
                           zFract="0.33714436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36077"
                           xFract="0.15394661"
                           y3="7.28199"
                           yFract="0.82382596"
                           z3="4.27666"
                           zFract="0.51684648"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05252"
                           xFract="0.00594169"
                           y3="5.52944"
                           yFract="0.6255565"
                           z3="5.39046"
                           zFract="0.65145237"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43551"
                           xFract="0.16240209"
                           y3="7.31184"
                           yFract="0.82720295"
                           z3="6.90397"
                           zFract="0.83436434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63352"
                           xFract="0.29793534"
                           y3="0.32084"
                           yFract="0.03629726"
                           z3="8.23385"
                           zFract="0.99508411"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4933"
                           xFract="0.50833593"
                           y3="1.16478"
                           yFract="0.13177387"
                           z3="1.31866"
                           zFract="0.1593638"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.60275"
                           xFract="0.29445426"
                           y3="0.11897"
                           yFract="0.01345931"
                           z3="2.87634"
                           zFract="0.34761384"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.87285"
                           xFract="0.55127518"
                           y3="1.20435"
                           yFract="0.1362505"
                           z3="4.10406"
                           zFract="0.49598728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75763"
                           xFract="0.31197615"
                           y3="0.19287"
                           yFract="0.02181977"
                           z3="5.33907"
                           zFract="0.64524174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.68565"
                           xFract="0.53009687"
                           y3="1.15497"
                           yFract="0.13066404"
                           z3="7.08433"
                           zFract="0.85616136"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20686"
                           xFract="0.36279843"
                           y3="2.85581"
                           yFract="0.32308344"
                           z3="8.01347"
                           zFract="0.96845056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37689"
                           xFract="0.49516624"
                           y3="4.40176"
                           yFract="0.49797983"
                           z3="1.33022"
                           zFract="0.16076086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.31185"
                           xFract="0.37467615"
                           y3="2.64239"
                           yFract="0.29893882"
                           z3="3.04767"
                           zFract="0.36831956"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28618"
                           xFract="0.48490404"
                           y3="4.38103"
                           yFract="0.4956346"
                           z3="4.14991"
                           zFract="0.50152838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.34567"
                           xFract="0.37850228"
                           y3="2.61867"
                           yFract="0.29625533"
                           z3="5.51462"
                           zFract="0.66645746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43847"
                           xFract="0.50213291"
                           y3="4.48145"
                           yFract="0.50699532"
                           z3="6.96542"
                           zFract="0.84179075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95497"
                           xFract="0.33430161"
                           y3="5.84876"
                           yFract="0.66168181"
                           z3="8.25766"
                           zFract="0.99796161"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.03426"
                           xFract="0.45640383"
                           y3="7.63289"
                           yFract="0.86352397"
                           z3="1.32066"
                           zFract="0.1596055"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04034"
                           xFract="0.34395969"
                           y3="5.87002"
                           yFract="0.66408699"
                           z3="2.71088"
                           zFract="0.32761753"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50292"
                           xFract="0.50942426"
                           y3="7.67259"
                           yFract="0.86801531"
                           z3="3.98847"
                           zFract="0.4820179"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06893"
                           xFract="0.34719413"
                           y3="6.00409"
                           yFract="0.6792546"
                           z3="5.18767"
                           zFract="0.62694462"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.10081"
                           xFract="0.46393276"
                           y3="7.60849"
                           yFract="0.86076355"
                           z3="7.0190"
                           zFract="0.84826604"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12589"
                           xFract="0.69303407"
                           y3="8.41581"
                           yFract="0.95209726"
                           z3="0.00813"
                           zFract="0.00098253"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52118"
                           xFract="0.850886"
                           y3="1.6239"
                           yFract="0.18371502"
                           z3="1.44188"
                           zFract="0.17425528"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17301"
                           xFract="0.69836485"
                           y3="8.55805"
                           yFract="0.96818915"
                           z3="2.54961"
                           zFract="0.30812759"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35562"
                           xFract="0.83215587"
                           y3="1.64354"
                           yFract="0.18593694"
                           z3="4.07416"
                           zFract="0.49237378"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18145"
                           xFract="0.69931969"
                           y3="8.63334"
                           yFract="0.97670686"
                           z3="5.56285"
                           zFract="0.67228619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38105"
                           xFract="0.83503281"
                           y3="1.47879"
                           yFract="0.16729844"
                           z3="7.08495"
                           zFract="0.85623629"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88516"
                           xFract="0.66579981"
                           y3="2.84588"
                           yFract="0.32196004"
                           z3="0.03343"
                           zFract="0.00404011"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1927"
                           xFract="0.8137244"
                           y3="4.61294"
                           yFract="0.52187104"
                           z3="1.28989"
                           zFract="0.15588686"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90829"
                           xFract="0.66841655"
                           y3="3.0529"
                           yFract="0.34538063"
                           z3="2.58088"
                           zFract="0.31190666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.7615"
                           xFract="0.76494189"
                           y3="4.61541"
                           yFract="0.52215048"
                           z3="4.12777"
                           zFract="0.4988527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8792"
                           xFract="0.66512555"
                           y3="2.97746"
                           yFract="0.33684595"
                           z3="5.72234"
                           zFract="0.69156101"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.93917"
                           xFract="0.78504205"
                           y3="4.67479"
                           yFract="0.52886826"
                           z3="7.14639"
                           zFract="0.86366149"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.61287"
                           xFract="0.6349951"
                           y3="6.03323"
                           yFract="0.68255126"
                           z3="0.12852"
                           zFract="0.01553201"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.82072"
                           xFract="0.88477355"
                           y3="7.08136"
                           yFract="0.80112829"
                           z3="1.32591"
                           zFract="0.16023998"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.5210"
                           xFract="0.62460167"
                           y3="5.96159"
                           yFract="0.67444649"
                           z3="2.65025"
                           zFract="0.32029022"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51284"
                           xFract="0.84994248"
                           y3="6.98487"
                           yFract="0.79021218"
                           z3="3.91319"
                           zFract="0.4729201"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.62763"
                           xFract="0.63666493"
                           y3="6.32627"
                           yFract="0.71570346"
                           z3="5.73896"
                           zFract="0.69356958"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.77695"
                           xFract="0.87982176"
                           y3="7.03977"
                           yFract="0.79642313"
                           z3="7.10293"
                           zFract="0.85840922"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s8s10s20s21s22s26;s10s27;s6s10s12s22s23s24s25s27s28;s25s29;s12s18s30;;s8s10s14s26s28s32;s33;s10s12s16s28s33s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s34;s5s11;s20s26s38;s9s43;s9s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s39s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48;s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05495"
                           xFract="0.0062166"
                           y3="0.16328"
                           yFract="0.01847219"
                           z3="8.21432"
                           zFract="0.99272385"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20635"
                           xFract="0.13647677"
                           y3="1.68527"
                           yFract="0.19065793"
                           z3="1.55455"
                           zFract="0.18787177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03681"
                           xFract="0.00416439"
                           y3="0.11617"
                           yFract="0.01314254"
                           z3="2.9348"
                           zFract="0.3546789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.98211"
                           xFract="0.11110805"
                           y3="1.81957"
                           yFract="0.20585156"
                           z3="4.11544"
                           zFract="0.49736259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72692"
                           xFract="0.98729375"
                           y3="0.03608"
                           yFract="0.0040818"
                           z3="5.48551"
                           zFract="0.66293943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16749"
                           xFract="0.13208046"
                           y3="1.71844"
                           yFract="0.19441052"
                           z3="6.71356"
                           zFract="0.81135275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01944"
                           xFract="0.00219929"
                           y3="3.15176"
                           yFract="0.35656485"
                           z3="8.10177"
                           zFract="0.97912187"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71968"
                           xFract="0.19455081"
                           y3="4.12857"
                           yFract="0.4670733"
                           z3="1.62043"
                           zFract="0.19583356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51574"
                           xFract="0.96340254"
                           y3="3.40288"
                           yFract="0.38497456"
                           z3="2.89301"
                           zFract="0.34962846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84471"
                           xFract="0.2086957"
                           y3="4.28135"
                           yFract="0.48435761"
                           z3="4.0701"
                           zFract="0.49188312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.45354"
                           xFract="0.95636573"
                           y3="3.28084"
                           yFract="0.37116793"
                           z3="5.55726"
                           zFract="0.67161062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77701"
                           xFract="0.20103666"
                           y3="4.26639"
                           yFract="0.48266515"
                           z3="6.52345"
                           zFract="0.78837742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53574"
                           xFract="0.06060933"
                           y3="5.38559"
                           yFract="0.60928247"
                           z3="0.09583"
                           zFract="0.01158133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31326"
                           xFract="0.14857171"
                           y3="7.39156"
                           yFract="0.83622183"
                           z3="1.38286"
                           zFract="0.16712255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27947"
                           xFract="0.03161699"
                           y3="5.70523"
                           yFract="0.64544397"
                           z3="2.80666"
                           zFract="0.33919282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36066"
                           xFract="0.15393416"
                           y3="7.28252"
                           yFract="0.82388592"
                           z3="4.2722"
                           zFract="0.51630748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06076"
                           xFract="0.0068739"
                           y3="5.52992"
                           yFract="0.62561081"
                           z3="5.40394"
                           zFract="0.65308146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42141"
                           xFract="0.16080693"
                           y3="7.30077"
                           yFract="0.82595058"
                           z3="6.90859"
                           zFract="0.83492268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63419"
                           xFract="0.29801113"
                           y3="0.31381"
                           yFract="0.03550195"
                           z3="8.23534"
                           zFract="0.99526418"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49101"
                           xFract="0.50807686"
                           y3="1.16662"
                           yFract="0.13198203"
                           z3="1.31847"
                           zFract="0.15934084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.61775"
                           xFract="0.29615124"
                           y3="0.1179"
                           yFract="0.01333826"
                           z3="2.88371"
                           zFract="0.34850453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.87571"
                           xFract="0.55159873"
                           y3="1.20988"
                           yFract="0.13687612"
                           z3="4.09508"
                           zFract="0.49490202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75662"
                           xFract="0.31186188"
                           y3="0.19601"
                           yFract="0.022175"
                           z3="5.34677"
                           zFract="0.64617231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.68002"
                           xFract="0.52945994"
                           y3="1.15533"
                           yFract="0.13070477"
                           z3="7.09226"
                           zFract="0.85711972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.21581"
                           xFract="0.36381096"
                           y3="2.85573"
                           yFract="0.32307439"
                           z3="8.01701"
                           zFract="0.96887838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3801"
                           xFract="0.49552939"
                           y3="4.39587"
                           yFract="0.49731348"
                           z3="1.33201"
                           zFract="0.16097718"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.30346"
                           xFract="0.37372698"
                           y3="2.63288"
                           yFract="0.29786293"
                           z3="3.05349"
                           zFract="0.36902292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28214"
                           xFract="0.48444698"
                           y3="4.38673"
                           yFract="0.49627946"
                           z3="4.15337"
                           zFract="0.50194654"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33053"
                           xFract="0.37678946"
                           y3="2.61156"
                           yFract="0.29545096"
                           z3="5.49941"
                           zFract="0.66461928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42788"
                           xFract="0.50093484"
                           y3="4.46094"
                           yFract="0.50467498"
                           z3="6.96291"
                           zFract="0.84148741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95203"
                           xFract="0.333969"
                           y3="5.85338"
                           yFract="0.66220448"
                           z3="0.00051"
                           zFract="0.00006163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.04194"
                           xFract="0.45727268"
                           y3="7.63086"
                           yFract="0.86329431"
                           z3="1.3154"
                           zFract="0.15896982"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03646"
                           xFract="0.34352074"
                           y3="5.86695"
                           yFract="0.66373968"
                           z3="2.70165"
                           zFract="0.32650206"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49283"
                           xFract="0.50828276"
                           y3="7.66642"
                           yFract="0.86731728"
                           z3="3.9951"
                           zFract="0.48281916"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05598"
                           xFract="0.34572907"
                           y3="6.01464"
                           yFract="0.68044814"
                           z3="5.18363"
                           zFract="0.62645638"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1043"
                           xFract="0.46432759"
                           y3="7.62193"
                           yFract="0.86228404"
                           z3="7.00767"
                           zFract="0.84689678"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12903"
                           xFract="0.69338931"
                           y3="8.42609"
                           yFract="0.95326026"
                           z3="0.0050"
                           zFract="0.00060426"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51105"
                           xFract="0.84973997"
                           y3="1.61769"
                           yFract="0.18301247"
                           z3="1.43644"
                           zFract="0.17359785"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17396"
                           xFract="0.69847233"
                           y3="8.55255"
                           yFract="0.96756693"
                           z3="2.56302"
                           zFract="0.30974823"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36714"
                           xFract="0.83345915"
                           y3="1.62874"
                           yFract="0.18426258"
                           z3="4.06646"
                           zFract="0.49144322"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17541"
                           xFract="0.69863637"
                           y3="8.64132"
                           yFract="0.97760965"
                           z3="5.5613"
                           zFract="0.67209887"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38436"
                           xFract="0.83540728"
                           y3="1.49057"
                           yFract="0.16863114"
                           z3="7.07295"
                           zFract="0.85478605"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90563"
                           xFract="0.66811562"
                           y3="2.83964"
                           yFract="0.3212541"
                           z3="0.0293"
                           zFract="0.00354099"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1826"
                           xFract="0.81258177"
                           y3="4.60302"
                           yFract="0.52074877"
                           z3="1.2912"
                           zFract="0.15604518"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9176"
                           xFract="0.66946981"
                           y3="3.05803"
                           yFract="0.34596099"
                           z3="2.58788"
                           zFract="0.31275263"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.76611"
                           xFract="0.76546343"
                           y3="4.62592"
                           yFract="0.5233395"
                           z3="4.11772"
                           zFract="0.49763813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88122"
                           xFract="0.66535407"
                           y3="2.97943"
                           yFract="0.33706882"
                           z3="5.70589"
                           zFract="0.68957298"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.93804"
                           xFract="0.78491421"
                           y3="4.68196"
                           yFract="0.52967941"
                           z3="7.13532"
                           zFract="0.86232364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.62931"
                           xFract="0.63685499"
                           y3="6.02789"
                           yFract="0.68194714"
                           z3="0.12957"
                           zFract="0.0156589"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.81992"
                           xFract="0.88468304"
                           y3="7.08669"
                           yFract="0.80173128"
                           z3="1.33147"
                           zFract="0.16091192"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.52817"
                           xFract="0.62541283"
                           y3="5.96872"
                           yFract="0.67525312"
                           z3="2.64571"
                           zFract="0.31974155"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53199"
                           xFract="0.85210895"
                           y3="6.99437"
                           yFract="0.79128694"
                           z3="3.92266"
                           zFract="0.47406458"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.61893"
                           xFract="0.63568068"
                           y3="6.32425"
                           yFract="0.71547493"
                           z3="5.73394"
                           zFract="0.6929629"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.78522"
                           xFract="0.88075736"
                           y3="7.04994"
                           yFract="0.79757368"
                           z3="7.09103"
                           zFract="0.85697107"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16;s1s6;;s2s3s4s20;;s6s21s22;s19;s6s12s19s24;s8;s4s8s10s20s21s22s26;s10s27;s6s10s12s22s23s24s25s27s28;s25s29;s8s13s14s26;s31;s8s10s14s26s28s32;s33;s10s12s16s28s33s34;s35;s32;s9;s32s34s37;s5s9s11s22s38;s34;s5s11;s20s26s38;s9s43;s9s20s22s26s27s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s31s32s37s44;s37s39s44;s26s28s32s33s34s39s44s46s49;s39s46s50s51;s30s34s35s36s41s46s48;s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05496"
                           xFract="0.00621773"
                           y3="0.15032"
                           yFract="0.017006"
                           z3="8.22456"
                           zFract="0.99396139"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21066"
                           xFract="0.13696436"
                           y3="1.66955"
                           yFract="0.1888795"
                           z3="1.55809"
                           zFract="0.18829959"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0340"
                           xFract="0.00384649"
                           y3="0.1195"
                           yFract="0.01351927"
                           z3="2.93014"
                           zFract="0.35411572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.98648"
                           xFract="0.11160244"
                           y3="1.81541"
                           yFract="0.20538093"
                           z3="4.12127"
                           zFract="0.49806716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73526"
                           xFract="0.98823727"
                           y3="0.04737"
                           yFract="0.00535906"
                           z3="5.47905"
                           zFract="0.66215872"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15801"
                           xFract="0.13100797"
                           y3="1.72016"
                           yFract="0.19460511"
                           z3="6.71385"
                           zFract="0.8113878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02454"
                           xFract="0.00277626"
                           y3="3.15399"
                           yFract="0.35681714"
                           z3="8.1111"
                           zFract="0.98024942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70666"
                           xFract="0.19307783"
                           y3="4.13566"
                           yFract="0.46787541"
                           z3="1.6214"
                           zFract="0.19595079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51681"
                           xFract="0.96352359"
                           y3="3.39828"
                           yFract="0.38445415"
                           z3="2.89232"
                           zFract="0.34954507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8495"
                           xFract="0.2092376"
                           y3="4.27528"
                           yFract="0.4836709"
                           z3="4.07461"
                           zFract="0.49242817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.45913"
                           xFract="0.95699814"
                           y3="3.28714"
                           yFract="0.37188066"
                           z3="5.5528"
                           zFract="0.67107162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77104"
                           xFract="0.20036126"
                           y3="4.26263"
                           yFract="0.48223978"
                           z3="6.51477"
                           zFract="0.78732842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52369"
                           xFract="0.05924609"
                           y3="5.40213"
                           yFract="0.61115367"
                           z3="0.10055"
                           zFract="0.01215175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31062"
                           xFract="0.14827304"
                           y3="7.37735"
                           yFract="0.83461422"
                           z3="1.38708"
                           zFract="0.16763255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26713"
                           xFract="0.03022095"
                           y3="5.70454"
                           yFract="0.64536591"
                           z3="2.82308"
                           zFract="0.34117722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36018"
                           xFract="0.15387986"
                           y3="7.28375"
                           yFract="0.82402507"
                           z3="4.26719"
                           zFract="0.51570201"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0686"
                           xFract="0.00776085"
                           y3="5.53168"
                           yFract="0.62580992"
                           z3="5.41751"
                           zFract="0.65472144"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40783"
                           xFract="0.1592706"
                           y3="7.28988"
                           yFract="0.82471857"
                           z3="6.91272"
                           zFract="0.8354218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63408"
                           xFract="0.29799869"
                           y3="0.3069"
                           yFract="0.03472021"
                           z3="8.23678"
                           zFract="0.99543821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48912"
                           xFract="0.50786304"
                           y3="1.16931"
                           yFract="0.13228636"
                           z3="1.31897"
                           zFract="0.15940126"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.63293"
                           xFract="0.29786859"
                           y3="0.11721"
                           yFract="0.0132602"
                           z3="2.89074"
                           zFract="0.34935412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.87846"
                           xFract="0.55190985"
                           y3="1.21566"
                           yFract="0.13753002"
                           z3="4.08623"
                           zFract="0.49383248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75564"
                           xFract="0.31175101"
                           y3="0.19904"
                           yFract="0.02251779"
                           z3="5.35507"
                           zFract="0.64717539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67444"
                           xFract="0.52882866"
                           y3="1.15574"
                           yFract="0.13075116"
                           z3="7.09891"
                           zFract="0.85792339"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.2231"
                           xFract="0.36463569"
                           y3="2.85461"
                           yFract="0.32294769"
                           z3="8.02199"
                           zFract="0.96948023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38253"
                           xFract="0.4958043"
                           y3="4.38867"
                           yFract="0.49649893"
                           z3="1.33361"
                           zFract="0.16117055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.29416"
                           xFract="0.37267485"
                           y3="2.62254"
                           yFract="0.29669315"
                           z3="3.05724"
                           zFract="0.36947612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28041"
                           xFract="0.48425126"
                           y3="4.3924"
                           yFract="0.49692092"
                           z3="4.15717"
                           zFract="0.50240578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3151"
                           xFract="0.37504383"
                           y3="2.60432"
                           yFract="0.29463188"
                           z3="5.4848"
                           zFract="0.66285362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41754"
                           xFract="0.49976505"
                           y3="4.44154"
                           yFract="0.50248022"
                           z3="6.95913"
                           zFract="0.84103058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94854"
                           xFract="0.33357417"
                           y3="5.85789"
                           yFract="0.6627147"
                           z3="0.01782"
                           zFract="0.0021536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.04988"
                           xFract="0.45817095"
                           y3="7.62859"
                           yFract="0.8630375"
                           z3="1.31046"
                           zFract="0.1583728"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03188"
                           xFract="0.34300259"
                           y3="5.86533"
                           yFract="0.6635564"
                           z3="2.69227"
                           zFract="0.32536846"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48179"
                           xFract="0.50703378"
                           y3="7.65994"
                           yFract="0.86658419"
                           z3="4.00202"
                           zFract="0.48365546"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04351"
                           xFract="0.34431832"
                           y3="6.02602"
                           yFract="0.68173558"
                           z3="5.18204"
                           zFract="0.62626422"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.10739"
                           xFract="0.46467717"
                           y3="7.63506"
                           yFract="0.86376947"
                           z3="6.99608"
                           zFract="0.8454961"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13257"
                           xFract="0.6937898"
                           y3="8.43698"
                           yFract="0.95449226"
                           z3="0.00219"
                           zFract="0.00026467"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50085"
                           xFract="0.84858602"
                           y3="1.61101"
                           yFract="0.18225675"
                           z3="1.43077"
                           zFract="0.17291261"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17545"
                           xFract="0.69864089"
                           y3="8.54763"
                           yFract="0.96701032"
                           z3="2.57596"
                           zFract="0.31131207"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37739"
                           xFract="0.83461875"
                           y3="1.61362"
                           yFract="0.18255203"
                           z3="4.05932"
                           zFract="0.49058033"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17008"
                           xFract="0.69803338"
                           y3="8.64946"
                           yFract="0.97853055"
                           z3="5.5601"
                           zFract="0.67195384"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38716"
                           xFract="0.83572405"
                           y3="1.50203"
                           yFract="0.16992763"
                           z3="7.05984"
                           zFract="0.85320167"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92521"
                           xFract="0.67033075"
                           y3="2.83394"
                           yFract="0.32060925"
                           z3="0.02587"
                           zFract="0.00312646"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1734"
                           xFract="0.81154096"
                           y3="4.59354"
                           yFract="0.51967628"
                           z3="1.29262"
                           zFract="0.15621679"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92586"
                           xFract="0.67040428"
                           y3="3.06184"
                           yFract="0.34639203"
                           z3="2.59531"
                           zFract="0.31365057"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.77188"
                           xFract="0.7661162"
                           y3="4.63671"
                           yFract="0.52456019"
                           z3="4.1090"
                           zFract="0.4965843"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88306"
                           xFract="0.66556223"
                           y3="2.98062"
                           yFract="0.33720345"
                           z3="5.68906"
                           zFract="0.68753902"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.93885"
                           xFract="0.78500585"
                           y3="4.68858"
                           yFract="0.53042835"
                           z3="7.12281"
                           zFract="0.86081178"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64499"
                           xFract="0.6386289"
                           y3="6.02446"
                           yFract="0.6815591"
                           z3="0.1307"
                           zFract="0.01579547"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.81785"
                           xFract="0.88444886"
                           y3="7.09212"
                           yFract="0.80234559"
                           z3="1.33683"
                           zFract="0.16155969"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.53605"
                           xFract="0.62630431"
                           y3="5.97686"
                           yFract="0.67617401"
                           z3="2.64101"
                           zFract="0.31917354"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.55015"
                           xFract="0.85416343"
                           y3="7.00481"
                           yFract="0.79246803"
                           z3="3.93303"
                           zFract="0.47531782"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.61103"
                           xFract="0.63478694"
                           y3="6.32098"
                           yFract="0.71510499"
                           z3="5.72846"
                           zFract="0.69230063"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.79304"
                           xFract="0.88164206"
                           y3="7.0599"
                           yFract="0.79870048"
                           z3="7.07867"
                           zFract="0.85547733"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s1s6;;s2s3s4s20;;s6s21s22;s19;s12s19s24;;s4s8s10s20s21s22;s10s27;s6s10s12s22s23s24s25s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s28s33s34;s35;s32;s9;s32s34s37;s5s9s11s22s38;s34;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s32s37s44;s37s39s44;s26s28s32s33s34s39s44s46s49;s39s46s50s51;s30s34s35s36s41s46s48;s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05514"
                           xFract="0.0062381"
                           y3="0.13674"
                           yFract="0.01546967"
                           z3="8.23525"
                           zFract="0.9952533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2157"
                           xFract="0.13753455"
                           y3="1.65474"
                           yFract="0.18720401"
                           z3="1.56107"
                           zFract="0.18865973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03037"
                           xFract="0.00343582"
                           y3="0.12074"
                           yFract="0.01365956"
                           z3="2.92453"
                           zFract="0.35343774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.99303"
                           xFract="0.11234345"
                           y3="1.81189"
                           yFract="0.20498271"
                           z3="4.12798"
                           zFract="0.49887808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74334"
                           xFract="0.98915138"
                           y3="0.05778"
                           yFract="0.00653677"
                           z3="5.47295"
                           zFract="0.66142152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15007"
                           xFract="0.1301097"
                           y3="1.72153"
                           yFract="0.1947601"
                           z3="6.71362"
                           zFract="0.81136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02888"
                           xFract="0.00326725"
                           y3="3.15618"
                           yFract="0.3570649"
                           z3="8.1214"
                           zFract="0.98149421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69476"
                           xFract="0.19173156"
                           y3="4.14155"
                           yFract="0.46854176"
                           z3="1.62186"
                           zFract="0.19600638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51821"
                           xFract="0.96368198"
                           y3="3.39328"
                           yFract="0.38388849"
                           z3="2.89132"
                           zFract="0.34942422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8529"
                           xFract="0.20962225"
                           y3="4.26843"
                           yFract="0.48289594"
                           z3="4.07951"
                           zFract="0.49302035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.46422"
                           xFract="0.95757398"
                           y3="3.29263"
                           yFract="0.37250176"
                           z3="5.54847"
                           zFract="0.67054832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76557"
                           xFract="0.19974243"
                           y3="4.25886"
                           yFract="0.48181327"
                           z3="6.50716"
                           zFract="0.78640873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.51053"
                           xFract="0.05775727"
                           y3="5.42003"
                           yFract="0.61317873"
                           z3="0.10447"
                           zFract="0.0126255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30965"
                           xFract="0.1481633"
                           y3="7.36376"
                           yFract="0.83307676"
                           z3="1.39114"
                           zFract="0.16812321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25508"
                           xFract="0.02885771"
                           y3="5.7033"
                           yFract="0.64522563"
                           z3="2.83889"
                           zFract="0.3430879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3593"
                           xFract="0.1537803"
                           y3="7.28574"
                           yFract="0.8242502"
                           z3="4.26162"
                           zFract="0.51502885"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07603"
                           xFract="0.00860142"
                           y3="5.53477"
                           yFract="0.6261595"
                           z3="5.43111"
                           zFract="0.65636504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39492"
                           xFract="0.15781006"
                           y3="7.27921"
                           yFract="0.82351145"
                           z3="6.91635"
                           zFract="0.8358605"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63315"
                           xFract="0.29789348"
                           y3="0.30008"
                           yFract="0.03394864"
                           z3="8.23816"
                           zFract="0.99560498"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48767"
                           xFract="0.507699"
                           y3="1.17281"
                           yFract="0.13268232"
                           z3="1.32019"
                           zFract="0.1595487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.64824"
                           xFract="0.29960064"
                           y3="0.11685"
                           yFract="0.01321947"
                           z3="2.89739"
                           zFract="0.35015779"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.88111"
                           xFract="0.55220965"
                           y3="1.2216"
                           yFract="0.13820203"
                           z3="4.07752"
                           zFract="0.49277985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75465"
                           xFract="0.31163901"
                           y3="0.20191"
                           yFract="0.02284248"
                           z3="5.36394"
                           zFract="0.64824735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66895"
                           xFract="0.52820756"
                           y3="1.1563"
                           yFract="0.13081451"
                           z3="7.10423"
                           zFract="0.85856633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.2286"
                           xFract="0.36525792"
                           y3="2.85235"
                           yFract="0.32269201"
                           z3="8.02843"
                           zFract="0.97025852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38424"
                           xFract="0.49599776"
                           y3="4.38025"
                           yFract="0.49554636"
                           z3="1.33502"
                           zFract="0.16134095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28399"
                           xFract="0.3715243"
                           y3="2.61152"
                           yFract="0.29544643"
                           z3="3.05887"
                           zFract="0.36967311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28093"
                           xFract="0.48431009"
                           y3="4.39802"
                           yFract="0.49755672"
                           z3="4.16125"
                           zFract="0.50289886"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29945"
                           xFract="0.37327332"
                           y3="2.59697"
                           yFract="0.29380036"
                           z3="5.4709"
                           zFract="0.66117377"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40758"
                           xFract="0.49863826"
                           y3="4.42346"
                           yFract="0.50043479"
                           z3="6.95411"
                           zFract="0.8404239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94458"
                           xFract="0.33312617"
                           y3="5.86224"
                           yFract="0.66320683"
                           z3="0.03492"
                           zFract="0.00422018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.05811"
                           xFract="0.45910203"
                           y3="7.62611"
                           yFract="0.86275693"
                           z3="1.30583"
                           zFract="0.15781326"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02668"
                           xFract="0.34241431"
                           y3="5.86511"
                           yFract="0.66353152"
                           z3="2.68281"
                           zFract="0.32422519"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46987"
                           xFract="0.50568525"
                           y3="7.65324"
                           yFract="0.86582621"
                           z3="4.00917"
                           zFract="0.48451956"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03158"
                           xFract="0.34296865"
                           y3="6.03808"
                           yFract="0.68309995"
                           z3="5.1829"
                           zFract="0.62636815"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11009"
                           xFract="0.46498263"
                           y3="7.64774"
                           yFract="0.86520398"
                           z3="6.9843"
                           zFract="0.84407245"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13652"
                           xFract="0.69423667"
                           y3="8.4484"
                           yFract="0.95578423"
                           z3="8.27423"
                           zFract="0.99996415"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49067"
                           xFract="0.84743434"
                           y3="1.60384"
                           yFract="0.1814456"
                           z3="1.42493"
                           zFract="0.17220683"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17744"
                           xFract="0.69886603"
                           y3="8.54327"
                           yFract="0.96651706"
                           z3="2.58842"
                           zFract="0.31281789"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38629"
                           xFract="0.83562562"
                           y3="1.59829"
                           yFract="0.18081771"
                           z3="4.0528"
                           zFract="0.48979237"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16545"
                           xFract="0.69750957"
                           y3="8.65769"
                           yFract="0.97946162"
                           z3="5.55924"
                           zFract="0.67184991"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38962"
                           xFract="0.83600235"
                           y3="1.51305"
                           yFract="0.17117434"
                           z3="7.04567"
                           zFract="0.85148919"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94377"
                           xFract="0.67243048"
                           y3="2.82886"
                           yFract="0.32003454"
                           z3="0.02311"
                           zFract="0.00279291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.16519"
                           xFract="0.81061214"
                           y3="4.58455"
                           yFract="0.51865923"
                           z3="1.29409"
                           zFract="0.15639444"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93301"
                           xFract="0.67121318"
                           y3="3.06426"
                           yFract="0.34666581"
                           z3="2.60318"
                           zFract="0.31460168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.77885"
                           xFract="0.76690473"
                           y3="4.64781"
                           yFract="0.52581595"
                           z3="4.10166"
                           zFract="0.49569724"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88472"
                           xFract="0.66575003"
                           y3="2.98104"
                           yFract="0.33725096"
                           z3="5.67187"
                           zFract="0.68546156"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.94158"
                           xFract="0.7853147"
                           y3="4.69457"
                           yFract="0.53110601"
                           z3="7.10885"
                           zFract="0.85912467"/>
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                           id="a49"
                           x3="5.65977"
                           xFract="0.64030099"
                           y3="6.02297"
                           yFract="0.68139053"
                           z3="0.13186"
                           zFract="0.01593565"/>
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                           id="a50"
                           x3="7.81446"
                           xFract="0.88406534"
                           y3="7.0976"
                           yFract="0.80296555"
                           z3="1.34198"
                           zFract="0.16218209"/>
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                           id="a51"
                           x3="5.54454"
                           xFract="0.6272648"
                           y3="5.9860"
                           yFract="0.67720804"
                           z3="2.63616"
                           zFract="0.31858741"/>
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                           id="a52"
                           x3="7.56723"
                           xFract="0.85609572"
                           y3="7.01626"
                           yFract="0.7937634"
                           z3="3.94436"
                           zFract="0.47668708"/>
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                           id="a53"
                           x3="5.60394"
                           xFract="0.63398484"
                           y3="6.31649"
                           yFract="0.71459703"
                           z3="5.72254"
                           zFract="0.69158518"/>
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                           x3="7.80025"
                           xFract="0.88245774"
                           y3="7.06968"
                           yFract="0.79980691"
                           z3="7.06589"
                           zFract="0.85393283"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05542"
                           xFract="0.00626977"
                           y3="0.12273"
                           yFract="0.01388469"
                           z3="8.24631"
                           zFract="0.99658993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22145"
                           xFract="0.13818506"
                           y3="1.6409"
                           yFract="0.18563827"
                           z3="1.5635"
                           zFract="0.18895341"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02605"
                           xFract="0.00294709"
                           y3="0.11986"
                           yFract="0.01356"
                           z3="2.91794"
                           zFract="0.35264132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.0017"
                           xFract="0.11332431"
                           y3="1.80899"
                           yFract="0.20465462"
                           z3="4.13545"
                           zFract="0.49978085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75115"
                           xFract="0.99003494"
                           y3="0.06722"
                           yFract="0.00760473"
                           z3="5.46728"
                           zFract="0.66073628"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14368"
                           xFract="0.12938678"
                           y3="1.72254"
                           yFract="0.19487436"
                           z3="6.71296"
                           zFract="0.81128024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03245"
                           xFract="0.00367113"
                           y3="3.15839"
                           yFract="0.35731492"
                           z3="8.13264"
                           zFract="0.98285259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68397"
                           xFract="0.19051086"
                           y3="4.14624"
                           yFract="0.46907235"
                           z3="1.62179"
                           zFract="0.19599792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51993"
                           xFract="0.96387656"
                           y3="3.38784"
                           yFract="0.38327305"
                           z3="2.89002"
                           zFract="0.34926711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85492"
                           xFract="0.20985077"
                           y3="4.26088"
                           yFract="0.4820418"
                           z3="4.0847"
                           zFract="0.49364757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.46877"
                           xFract="0.95808873"
                           y3="3.29728"
                           yFract="0.37302782"
                           z3="5.54419"
                           zFract="0.67003107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76069"
                           xFract="0.19919035"
                           y3="4.25506"
                           yFract="0.48138337"
                           z3="6.5008"
                           zFract="0.7856401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.49626"
                           xFract="0.05614288"
                           y3="5.43909"
                           yFract="0.61533503"
                           z3="0.10758"
                           zFract="0.01300135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31035"
                           xFract="0.14824249"
                           y3="7.35087"
                           yFract="0.83161849"
                           z3="1.39515"
                           zFract="0.16860783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24334"
                           xFract="0.02752954"
                           y3="5.70139"
                           yFract="0.64500955"
                           z3="2.85406"
                           zFract="0.34492124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3580"
                           xFract="0.15363323"
                           y3="7.28859"
                           yFract="0.82457263"
                           z3="4.25548"
                           zFract="0.51428682"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08304"
                           xFract="0.00939448"
                           y3="5.53924"
                           yFract="0.6266652"
                           z3="5.44469"
                           zFract="0.65800622"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38278"
                           xFract="0.15643664"
                           y3="7.26883"
                           yFract="0.82233714"
                           z3="6.91946"
                           zFract="0.83623635"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6314"
                           xFract="0.2976955"
                           y3="0.29334"
                           yFract="0.03318614"
                           z3="8.23948"
                           zFract="0.99576451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48668"
                           xFract="0.507587"
                           y3="1.17711"
                           yFract="0.13316879"
                           z3="1.32213"
                           zFract="0.15978316"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.66361"
                           xFract="0.30133948"
                           y3="0.11679"
                           yFract="0.01321268"
                           z3="2.90364"
                           zFract="0.35091312"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.88367"
                           xFract="0.55249926"
                           y3="1.22763"
                           yFract="0.13888421"
                           z3="4.06895"
                           zFract="0.49174414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75362"
                           xFract="0.31152249"
                           y3="0.20457"
                           yFract="0.02314341"
                           z3="5.37336"
                           zFract="0.64938578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66358"
                           xFract="0.52760005"
                           y3="1.15711"
                           yFract="0.13090615"
                           z3="7.10818"
                           zFract="0.8590437"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23219"
                           xFract="0.36566406"
                           y3="2.8489"
                           yFract="0.3223017"
                           z3="8.03634"
                           zFract="0.97121446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38533"
                           xFract="0.49612107"
                           y3="4.37069"
                           yFract="0.49446482"
                           z3="1.33625"
                           zFract="0.1614896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27301"
                           xFract="0.37028211"
                           y3="2.6000"
                           yFract="0.29414315"
                           z3="3.05837"
                           zFract="0.36961268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28358"
                           xFract="0.48460989"
                           y3="4.40358"
                           yFract="0.49818573"
                           z3="4.16555"
                           zFract="0.50341852"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28363"
                           xFract="0.37148357"
                           y3="2.58955"
                           yFract="0.29296092"
                           z3="5.45782"
                           zFract="0.65959302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39809"
                           xFract="0.49756464"
                           y3="4.40687"
                           yFract="0.49855793"
                           z3="6.94788"
                           zFract="0.83967099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94023"
                           xFract="0.33263405"
                           y3="5.86638"
                           yFract="0.66367519"
                           z3="0.05166"
                           zFract="0.00624326"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.06666"
                           xFract="0.4600693"
                           y3="7.62348"
                           yFract="0.8624594"
                           z3="1.30152"
                           zFract="0.15729238"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02092"
                           xFract="0.34176267"
                           y3="5.86623"
                           yFract="0.66365822"
                           z3="2.67337"
                           zFract="0.32308434"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45717"
                           xFract="0.50424847"
                           y3="7.64638"
                           yFract="0.86505012"
                           z3="4.01652"
                           zFract="0.48540783"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0202"
                           xFract="0.34168121"
                           y3="6.05066"
                           yFract="0.68452315"
                           z3="5.18618"
                           zFract="0.62676455"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11242"
                           xFract="0.46524622"
                           y3="7.65983"
                           yFract="0.86657175"
                           z3="6.97239"
                           zFract="0.84263309"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1409"
                           xFract="0.69473218"
                           y3="8.4603"
                           yFract="0.9571305"
                           z3="8.27209"
                           zFract="0.99970552"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.48057"
                           xFract="0.84629171"
                           y3="1.59617"
                           yFract="0.18057787"
                           z3="1.41895"
                           zFract="0.17148413"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17987"
                           xFract="0.69914094"
                           y3="8.53946"
                           yFract="0.96608603"
                           z3="2.6004"
                           zFract="0.31426571"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3938"
                           xFract="0.83647524"
                           y3="1.58287"
                           yFract="0.17907322"
                           z3="4.04692"
                           zFract="0.48908175"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.1615"
                           xFract="0.6970627"
                           y3="8.66597"
                           yFract="0.98039836"
                           z3="5.55869"
                           zFract="0.67178344"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39192"
                           xFract="0.83626256"
                           y3="1.52349"
                           yFract="0.17235544"
                           z3="7.03047"
                           zFract="0.84965222"/>
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                           id="a43"
                           x3="5.96119"
                           xFract="0.67440124"
                           y3="2.82449"
                           yFract="0.31954015"
                           z3="0.02096"
                           zFract="0.00253308"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.15805"
                           xFract="0.80980438"
                           y3="4.5761"
                           yFract="0.51770326"
                           z3="1.29556"
                           zFract="0.1565721"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9390"
                           xFract="0.67189084"
                           y3="3.06524"
                           yFract="0.34677667"
                           z3="2.61153"
                           zFract="0.3156108"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.78702"
                           xFract="0.76782902"
                           y3="4.65925"
                           yFract="0.52711018"
                           z3="4.09571"
                           zFract="0.49497816"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88619"
                           xFract="0.66591634"
                           y3="2.98073"
                           yFract="0.33721589"
                           z3="5.65433"
                           zFract="0.68334181"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.94618"
                           xFract="0.78583511"
                           y3="4.69991"
                           yFract="0.53171013"
                           z3="7.09351"
                           zFract="0.85727079"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67354"
                           xFract="0.64185882"
                           y3="6.02338"
                           yFract="0.68143691"
                           z3="0.13297"
                           zFract="0.0160698"/>
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                           id="a50"
                           x3="7.80974"
                           xFract="0.88353136"
                           y3="7.10309"
                           yFract="0.80358665"
                           z3="1.34693"
                           zFract="0.16278031"/>
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                           id="a51"
                           x3="5.55357"
                           xFract="0.62828638"
                           y3="5.99611"
                           yFract="0.6783518"
                           z3="2.63117"
                           zFract="0.31798435"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.58316"
                           xFract="0.85789792"
                           y3="7.02875"
                           yFract="0.79517641"
                           z3="3.95674"
                           zFract="0.47818324"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.59764"
                           xFract="0.6332721"
                           y3="6.31082"
                           yFract="0.71395557"
                           z3="5.71621"
                           zFract="0.69082018"/>
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                           id="a54"
                           x3="7.80669"
                           xFract="0.88318631"
                           y3="7.07929"
                           yFract="0.8008941"
                           z3="7.05273"
                           zFract="0.85234241"/>
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                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a48 a54" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.05574"
                           xFract="0.00630598"
                           y3="0.10843"
                           yFract="0.0122669"
                           z3="8.25762"
                           zFract="0.99795678"/>
                     <atom elementType="Cu"
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                           y3="1.6281"
                           yFract="0.18419018"
                           z3="1.56536"
                           zFract="0.18917819"/>
                     <atom elementType="Cu"
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                           x3="0.02115"
                           xFract="0.00239274"
                           y3="0.11692"
                           yFract="0.01322739"
                           z3="2.91039"
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                     <atom elementType="Cu"
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                           xFract="0.11453934"
                           y3="1.80667"
                           yFract="0.20439216"
                           z3="4.14357"
                           zFract="0.50076218"/>
                     <atom elementType="Cu"
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                           x3="8.75868"
                           xFract="0.99088682"
                           y3="0.07563"
                           yFract="0.00855617"
                           z3="5.46206"
                           zFract="0.66010543"/>
                     <atom elementType="Cu"
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                           xFract="0.1288347"
                           y3="1.7232"
                           yFract="0.19494903"
                           z3="6.71203"
                           zFract="0.81116785"/>
                     <atom elementType="Cu"
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                           x3="0.03528"
                           xFract="0.0039913"
                           y3="3.16065"
                           yFract="0.3575706"
                           z3="8.14482"
                           zFract="0.98432458"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67424"
                           xFract="0.18941009"
                           y3="4.14976"
                           yFract="0.46947057"
                           z3="1.62119"
                           zFract="0.19592541"/>
                     <atom elementType="Cu"
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                           x3="8.52198"
                           xFract="0.96410848"
                           y3="3.38187"
                           yFract="0.38259765"
                           z3="2.88842"
                           zFract="0.34907374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85559"
                           xFract="0.20992657"
                           y3="4.25275"
                           yFract="0.48112203"
                           z3="4.09009"
                           zFract="0.49429897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.47275"
                           xFract="0.958539"
                           y3="3.30107"
                           yFract="0.37345659"
                           z3="5.53993"
                           zFract="0.66951624"/>
                     <atom elementType="Cu"
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                           x3="1.75646"
                           xFract="0.1987118"
                           y3="4.25121"
                           yFract="0.48094781"
                           z3="6.49583"
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                           y3="5.45909"
                           yFract="0.61759767"
                           z3="0.10986"
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                           xFract="0.14850948"
                           y3="7.33873"
                           yFract="0.83024507"
                           z3="1.39919"
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                           xFract="0.02623983"
                           y3="5.69873"
                           yFract="0.64470862"
                           z3="2.86853"
                           zFract="0.34666998"/>
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                           yFract="0.82499914"
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                           y3="5.54508"
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                           y3="7.25878"
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                           zFract="0.83654573"/>
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                           y3="0.28667"
                           yFract="0.03243155"
                           z3="8.24073"
                           zFract="0.99591558"/>
                     <atom elementType="Cu"
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                           xFract="0.50753043"
                           y3="1.18215"
                           yFract="0.13373897"
                           z3="1.32478"
                           zFract="0.16010342"/>
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                           x3="2.67897"
                           xFract="0.30307718"
                           y3="0.11698"
                           yFract="0.01323418"
                           z3="2.90945"
                           zFract="0.35161528"/>
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                           xFract="0.55277757"
                           y3="1.23368"
                           yFract="0.13956866"
                           z3="4.06055"
                           zFract="0.49072898"/>
                     <atom elementType="Cu"
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                           xFract="0.31139578"
                           y3="0.20697"
                           yFract="0.02341493"
                           z3="5.38331"
                           zFract="0.65058827"/>
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                           y3="1.15828"
                           yFract="0.13103851"
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                           xFract="0.36584394"
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                           yFract="0.32177338"
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                           y3="4.3601"
                           yFract="0.49326675"
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                           zFract="0.16162012"/>
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                           xFract="0.3689562"
                           y3="2.58815"
                           yFract="0.29280254"
                           z3="3.05572"
                           zFract="0.36929242"/>
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                           y3="4.40909"
                           yFract="0.49880909"
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                           y3="2.58211"
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                           z3="5.44566"
                           zFract="0.65812344"/>
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                           xFract="0.49655437"
                           y3="4.39188"
                           yFract="0.49686209"
                           z3="6.94047"
                           zFract="0.83877547"/>
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                           yFract="0.66411188"
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                           y3="7.62075"
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                           zFract="0.15681018"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s1s6;;s2s3s4s20;;s4s6s21;s19;s12s19s24;;s4s8s10s20s21s22;s10s27;s6s10s12s22s23s24s25s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s9;s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49;s39s46s50s51;s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05603"
                           xFract="0.00633878"
                           y3="0.0940"
                           yFract="0.01063441"
                           z3="8.26909"
                           zFract="0.99934296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23503"
                           xFract="0.13972139"
                           y3="1.61638"
                           yFract="0.18286427"
                           z3="1.56665"
                           zFract="0.18933409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01581"
                           xFract="0.00178862"
                           y3="0.11197"
                           yFract="0.01266739"
                           z3="2.90189"
                           zFract="0.35070163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.02514"
                           xFract="0.11597612"
                           y3="1.80487"
                           yFract="0.20418852"
                           z3="4.15221"
                           zFract="0.50180635"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76592"
                           xFract="0.9917059"
                           y3="0.08294"
                           yFract="0.00938317"
                           z3="5.45733"
                           zFract="0.6595338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13543"
                           xFract="0.12845345"
                           y3="1.72353"
                           yFract="0.19498636"
                           z3="6.71093"
                           zFract="0.81103491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03738"
                           xFract="0.00422887"
                           y3="3.16297"
                           yFract="0.35783306"
                           z3="8.15787"
                           zFract="0.98590171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66554"
                           xFract="0.18842584"
                           y3="4.15213"
                           yFract="0.46973869"
                           z3="1.62005"
                           zFract="0.19578763"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52433"
                           xFract="0.96437434"
                           y3="3.37532"
                           yFract="0.38185664"
                           z3="2.88651"
                           zFract="0.34884291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85496"
                           xFract="0.2098553"
                           y3="4.24415"
                           yFract="0.4801491"
                           z3="4.09558"
                           zFract="0.49496245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.47615"
                           xFract="0.95892364"
                           y3="3.3040"
                           yFract="0.37378807"
                           z3="5.53561"
                           zFract="0.66899416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75295"
                           xFract="0.19831471"
                           y3="4.2473"
                           yFract="0.48050546"
                           z3="6.4924"
                           zFract="0.78462494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.4644"
                           xFract="0.05253849"
                           y3="5.47978"
                           yFract="0.61993837"
                           z3="0.11131"
                           zFract="0.01345213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31669"
                           xFract="0.14895975"
                           y3="7.32741"
                           yFract="0.82896441"
                           z3="1.40338"
                           zFract="0.16960245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22089"
                           xFract="0.02498972"
                           y3="5.69526"
                           yFract="0.64431605"
                           z3="2.88226"
                           zFract="0.34832929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35413"
                           xFract="0.15319541"
                           y3="7.2971"
                           yFract="0.82553538"
                           z3="4.24143"
                           zFract="0.51258884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09577"
                           xFract="0.01083465"
                           y3="5.55228"
                           yFract="0.62814044"
                           z3="5.47155"
                           zFract="0.66125232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36142"
                           xFract="0.15402014"
                           y3="7.24913"
                           yFract="0.82010844"
                           z3="6.92404"
                           zFract="0.83678986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62541"
                           xFract="0.29701784"
                           y3="0.28005"
                           yFract="0.03168261"
                           z3="8.24191"
                           zFract="0.99605818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48618"
                           xFract="0.50753043"
                           y3="1.1879"
                           yFract="0.13438948"
                           z3="1.32813"
                           zFract="0.16050827"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.69428"
                           xFract="0.30480923"
                           y3="0.11738"
                           yFract="0.01327943"
                           z3="2.91479"
                           zFract="0.35226063"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.88849"
                           xFract="0.55304456"
                           y3="1.23968"
                           yFract="0.14024745"
                           z3="4.05232"
                           zFract="0.48973436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75126"
                           xFract="0.3112555"
                           y3="0.20904"
                           yFract="0.02364911"
                           z3="5.39376"
                           zFract="0.65185118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65332"
                           xFract="0.52643931"
                           y3="1.15991"
                           yFract="0.13122292"
                           z3="7.11196"
                           zFract="0.85950052"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.2333"
                           xFract="0.36578964"
                           y3="2.83831"
                           yFract="0.32110363"
                           z3="8.05655"
                           zFract="0.9736569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38596"
                           xFract="0.49619235"
                           y3="4.34861"
                           yFract="0.49196687"
                           z3="1.33829"
                           zFract="0.16173614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24888"
                           xFract="0.36755223"
                           y3="2.57615"
                           yFract="0.29144495"
                           z3="3.05094"
                           zFract="0.36871475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2947"
                           xFract="0.48586792"
                           y3="4.41456"
                           yFract="0.49942792"
                           z3="4.17457"
                           zFract="0.50450862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25178"
                           xFract="0.36788031"
                           y3="2.57469"
                           yFract="0.29127978"
                           z3="5.43447"
                           zFract="0.6567711"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38085"
                           xFract="0.49561424"
                           y3="4.37858"
                           yFract="0.49535743"
                           z3="6.93192"
                           zFract="0.83774218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93067"
                           xFract="0.3315525"
                           y3="5.87377"
                           yFract="0.66451124"
                           z3="0.08358"
                           zFract="0.01010088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.08485"
                           xFract="0.46212717"
                           y3="7.61801"
                           yFract="0.86184057"
                           z3="1.29386"
                           zFract="0.15636665"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00806"
                           xFract="0.34030779"
                           y3="5.87213"
                           yFract="0.6643257"
                           z3="2.65499"
                           zFract="0.32086307"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42982"
                           xFract="0.50115431"
                           y3="7.63244"
                           yFract="0.86347306"
                           z3="4.03166"
                           zFract="0.48723754"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.99922"
                           xFract="0.3393077"
                           y3="6.07662"
                           yFract="0.68746006"
                           z3="5.19979"
                           zFract="0.62840936"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11604"
                           xFract="0.46565576"
                           y3="7.68179"
                           yFract="0.86905612"
                           z3="6.94842"
                           zFract="0.83973625"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.15099"
                           xFract="0.69587369"
                           y3="8.48538"
                           yFract="0.95996785"
                           z3="8.26882"
                           zFract="0.99931033"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46091"
                           xFract="0.84406753"
                           y3="1.5792"
                           yFract="0.17865803"
                           z3="1.40677"
                           zFract="0.17001214"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.18573"
                           xFract="0.69980389"
                           y3="8.53343"
                           yFract="0.96540384"
                           z3="2.62294"
                           zFract="0.31698973"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40453"
                           xFract="0.83768915"
                           y3="1.55219"
                           yFract="0.17560233"
                           z3="4.03716"
                           zFract="0.48790223"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15556"
                           xFract="0.6963907"
                           y3="8.6824"
                           yFract="0.98225712"
                           z3="5.55854"
                           zFract="0.67176531"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39659"
                           xFract="0.83679088"
                           y3="1.54221"
                           yFract="0.17447327"
                           z3="6.99723"
                           zFract="0.84563508"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99216"
                           xFract="0.67790493"
                           y3="2.81817"
                           yFract="0.31882516"
                           z3="0.01822"
                           zFract="0.00220194"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1472"
                           xFract="0.8085769"
                           y3="4.56092"
                           yFract="0.51598592"
                           z3="1.29837"
                           zFract="0.15691169"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94744"
                           xFract="0.67284567"
                           y3="3.06284"
                           yFract="0.34650516"
                           z3="2.62975"
                           zFract="0.31781274"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.8070"
                           xFract="0.7700894"
                           y3="4.68318"
                           yFract="0.52981743"
                           z3="4.08791"
                           zFract="0.49403551"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88854"
                           xFract="0.6661822"
                           y3="2.97802"
                           yFract="0.3369093"
                           z3="5.61827"
                           zFract="0.67898385"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.96064"
                           xFract="0.78747099"
                           y3="4.70852"
                           yFract="0.5326842"
                           z3="7.05894"
                           zFract="0.8530929"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.69774"
                           xFract="0.64459662"
                           y3="6.0297"
                           yFract="0.68215191"
                           z3="0.13468"
                           zFract="0.01627646"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.79636"
                           xFract="0.88201765"
                           y3="7.11394"
                           yFract="0.80481413"
                           z3="1.35627"
                           zFract="0.16390907"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57289"
                           xFract="0.63047209"
                           y3="6.01903"
                           yFract="0.68094479"
                           z3="2.62082"
                           zFract="0.31673352"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6112"
                           xFract="0.86107014"
                           y3="7.05697"
                           yFract="0.798369"
                           z3="3.98488"
                           zFract="0.48158404"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58738"
                           xFract="0.63211137"
                           y3="6.29612"
                           yFract="0.71229253"
                           z3="5.7025"
                           zFract="0.68916329"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.81658"
                           xFract="0.88430518"
                           y3="7.09811"
                           yFract="0.80302325"
                           z3="7.02538"
                           zFract="0.84903708"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s1s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s1s6;;s2s3s4s20;;s4s6s21;s19;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s25s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s9;s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s29s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49;s39s46s50s51;s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05626"
                           xFract="0.00636481"
                           y3="0.07959"
                           yFract="0.00900417"
                           z3="0.0061"
                           zFract="0.0007372"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2428"
                           xFract="0.14060043"
                           y3="1.60577"
                           yFract="0.18166394"
                           z3="1.56738"
                           zFract="0.18942232"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01016"
                           xFract="0.00114942"
                           y3="0.10512"
                           yFract="0.01189243"
                           z3="2.89244"
                           zFract="0.34955957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.03967"
                           xFract="0.11761993"
                           y3="1.80349"
                           yFract="0.2040324"
                           z3="4.16122"
                           zFract="0.50289523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77286"
                           xFract="0.99249103"
                           y3="0.0891"
                           yFract="0.01008006"
                           z3="5.45312"
                           zFract="0.65902501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13351"
                           xFract="0.12823623"
                           y3="1.72354"
                           yFract="0.1949875"
                           z3="6.70983"
                           zFract="0.81090197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03877"
                           xFract="0.00438613"
                           y3="3.16537"
                           yFract="0.35810458"
                           z3="8.17174"
                           zFract="0.98757794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65784"
                           xFract="0.18755472"
                           y3="4.15341"
                           yFract="0.4698835"
                           z3="1.61836"
                           zFract="0.19558339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52698"
                           xFract="0.96467414"
                           y3="3.36811"
                           yFract="0.38104096"
                           z3="2.88432"
                           zFract="0.34857825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8531"
                           xFract="0.20964487"
                           y3="4.23523"
                           yFract="0.47913996"
                           z3="4.10108"
                           zFract="0.49562714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.47896"
                           xFract="0.95924154"
                           y3="3.30609"
                           yFract="0.37402451"
                           z3="5.53119"
                           zFract="0.66845999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75019"
                           xFract="0.19800246"
                           y3="4.24332"
                           yFract="0.4800552"
                           z3="6.49065"
                           zFract="0.78441345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.44682"
                           xFract="0.05054963"
                           y3="5.50093"
                           yFract="0.62233111"
                           z3="0.11196"
                           zFract="0.01353068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32223"
                           xFract="0.1495865"
                           y3="7.31698"
                           yFract="0.82778445"
                           z3="1.40779"
                           zFract="0.17013541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2102"
                           xFract="0.02378034"
                           y3="5.69092"
                           yFract="0.64382506"
                           z3="2.89518"
                           zFract="0.34989071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3516"
                           xFract="0.15290919"
                           y3="7.30282"
                           yFract="0.8261825"
                           z3="4.23348"
                           zFract="0.51162806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1015"
                           xFract="0.0114829"
                           y3="5.56079"
                           yFract="0.62910319"
                           z3="5.4847"
                           zFract="0.66284154"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35247"
                           xFract="0.15300761"
                           y3="7.23997"
                           yFract="0.81907215"
                           z3="6.92551"
                           zFract="0.83696751"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.62124"
                           xFract="0.29654607"
                           y3="0.27344"
                           yFract="0.03093481"
                           z3="8.24301"
                           zFract="0.99619112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4867"
                           xFract="0.50758926"
                           y3="1.19429"
                           yFract="0.13511239"
                           z3="1.33215"
                           zFract="0.1609941"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.70946"
                           xFract="0.30652658"
                           y3="0.11794"
                           yFract="0.01334279"
                           z3="2.91964"
                           zFract="0.35284677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89071"
                           xFract="0.55329571"
                           y3="1.24556"
                           yFract="0.14091267"
                           z3="4.04427"
                           zFract="0.48876149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.74984"
                           xFract="0.31109485"
                           y3="0.21074"
                           yFract="0.02384143"
                           z3="5.40467"
                           zFract="0.65316969"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64847"
                           xFract="0.52589062"
                           y3="1.16207"
                           yFract="0.13146728"
                           z3="7.11179"
                           zFract="0.85947998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23071"
                           xFract="0.36549662"
                           y3="2.83117"
                           yFract="0.32029587"
                           z3="8.06879"
                           zFract="0.97513614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38565"
                           xFract="0.49615727"
                           y3="4.33633"
                           yFract="0.4905776"
                           z3="1.33917"
                           zFract="0.16184249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23587"
                           xFract="0.36608038"
                           y3="2.56419"
                           yFract="0.2900919"
                           z3="3.04405"
                           zFract="0.36788207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30281"
                           xFract="0.48678542"
                           y3="4.41999"
                           yFract="0.50004223"
                           z3="4.17916"
                           zFract="0.50506333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23594"
                           xFract="0.3660883"
                           y3="2.56736"
                           yFract="0.29045052"
                           z3="5.42432"
                           zFract="0.65554445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37321"
                           xFract="0.49474991"
                           y3="4.36697"
                           yFract="0.49404397"
                           z3="6.92231"
                           zFract="0.83658078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92557"
                           xFract="0.33097553"
                           y3="5.87691"
                           yFract="0.66486647"
                           z3="0.0985"
                           zFract="0.011904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.09453"
                           xFract="0.46322229"
                           y3="7.61533"
                           yFract="0.86153737"
                           z3="1.29049"
                           zFract="0.15595937"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0011"
                           xFract="0.33952039"
                           y3="5.87669"
                           yFract="0.66484158"
                           z3="2.64634"
                           zFract="0.31981769"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41541"
                           xFract="0.49952408"
                           y3="7.6255"
                           yFract="0.86268792"
                           z3="4.03937"
                           zFract="0.48816931"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98962"
                           xFract="0.33822163"
                           y3="6.08963"
                           yFract="0.68893191"
                           z3="5.2100"
                           zFract="0.62964327"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11741"
                           xFract="0.46581075"
                           y3="7.69144"
                           yFract="0.87014785"
                           z3="6.93649"
                           zFract="0.83829448"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.15669"
                           xFract="0.69651854"
                           y3="8.49849"
                           yFract="0.96145101"
                           z3="8.26767"
                           zFract="0.99917135"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.45148"
                           xFract="0.8430007"
                           y3="1.56986"
                           yFract="0.17760137"
                           z3="1.40067"
                           zFract="0.16927494"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1890"
                           xFract="0.70017383"
                           y3="8.53118"
                           yFract="0.9651493"
                           z3="2.63354"
                           zFract="0.31827077"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40777"
                           xFract="0.8380557"
                           y3="1.53713"
                           yFract="0.17389856"
                           z3="4.03331"
                           zFract="0.48743694"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.1535"
                           xFract="0.69615765"
                           y3="8.69042"
                           yFract="0.98316443"
                           z3="5.55888"
                           zFract="0.6718064"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3992"
                           xFract="0.83708616"
                           y3="1.55033"
                           yFract="0.1753919"
                           z3="6.97931"
                           zFract="0.84346939"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00553"
                           xFract="0.67941751"
                           y3="2.81637"
                           yFract="0.31862152"
                           z3="0.01747"
                           zFract="0.0021113"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14355"
                           xFract="0.80816397"
                           y3="4.55426"
                           yFract="0.51523246"
                           z3="1.29964"
                           zFract="0.15706518"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94989"
                           xFract="0.67312284"
                           y3="3.05949"
                           yFract="0.34612617"
                           z3="2.63967"
                           zFract="0.3190116"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.81879"
                           xFract="0.77142322"
                           y3="4.69567"
                           yFract="0.53123045"
                           z3="4.08601"
                           zFract="0.49380589"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88943"
                           xFract="0.66628289"
                           y3="2.97571"
                           yFract="0.33664797"
                           z3="5.5998"
                           zFract="0.6767517"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.97029"
                           xFract="0.78856272"
                           y3="4.71178"
                           yFract="0.53305301"
                           z3="7.03991"
                           zFract="0.85079308"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.70813"
                           xFract="0.64577206"
                           y3="6.0354"
                           yFract="0.68279676"
                           z3="0.13509"
                           zFract="0.01632601"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.78778"
                           xFract="0.88104698"
                           y3="7.1192"
                           yFract="0.8054092"
                           z3="1.36072"
                           zFract="0.16444687"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58304"
                           xFract="0.63162038"
                           y3="6.03171"
                           yFract="0.6823793"
                           z3="2.6155"
                           zFract="0.31609059"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.62319"
                           xFract="0.86242659"
                           y3="7.07271"
                           yFract="0.8001497"
                           z3="4.00076"
                           zFract="0.48350318"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58338"
                           xFract="0.63165884"
                           y3="6.28723"
                           yFract="0.71128679"
                           z3="5.69517"
                           zFract="0.68827744"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.8197"
                           xFract="0.88465815"
                           y3="7.1074"
                           yFract="0.80407424"
                           z3="7.01125"
                           zFract="0.84732943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;;s4s6s21;s19;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s25s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s9;s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05639"
                           xFract="0.00637951"
                           y3="0.0653"
                           yFract="0.00738752"
                           z3="0.01763"
                           zFract="0.00213064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25117"
                           xFract="0.14154734"
                           y3="1.59632"
                           yFract="0.18059484"
                           z3="1.56757"
                           zFract="0.18944528"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00432"
                           xFract="0.00048873"
                           y3="0.09651"
                           yFract="0.01091837"
                           z3="2.88209"
                           zFract="0.34830874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.05585"
                           xFract="0.1194504"
                           y3="1.80244"
                           yFract="0.20391361"
                           z3="4.17044"
                           zFract="0.50400949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7795"
                           xFract="0.99324223"
                           y3="0.09406"
                           yFract="0.01064119"
                           z3="5.44945"
                           zFract="0.65858148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.1330"
                           xFract="0.12817853"
                           y3="1.72327"
                           yFract="0.19495695"
                           z3="6.70886"
                           zFract="0.81078474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03945"
                           xFract="0.00446306"
                           y3="3.16784"
                           yFract="0.35838402"
                           z3="8.18638"
                           zFract="0.98934722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65108"
                           xFract="0.18678995"
                           y3="4.15367"
                           yFract="0.46991292"
                           z3="1.61609"
                           zFract="0.19530906"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52991"
                           xFract="0.96500562"
                           y3="3.36015"
                           yFract="0.38014043"
                           z3="2.88184"
                           zFract="0.34827853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85011"
                           xFract="0.20930661"
                           y3="4.22611"
                           yFract="0.4781082"
                           z3="4.10651"
                           zFract="0.49628337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.4812"
                           xFract="0.95949496"
                           y3="3.30737"
                           yFract="0.37416932"
                           z3="5.5266"
                           zFract="0.66790527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74821"
                           xFract="0.19777846"
                           y3="4.23927"
                           yFract="0.47959701"
                           z3="6.49068"
                           zFract="0.78441707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.42814"
                           xFract="0.04843633"
                           y3="5.52229"
                           yFract="0.62474761"
                           z3="0.11183"
                           zFract="0.01351497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32923"
                           xFract="0.15037842"
                           y3="7.3075"
                           yFract="0.82671195"
                           z3="1.41251"
                           zFract="0.17070584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19987"
                           xFract="0.02261169"
                           y3="5.68573"
                           yFract="0.6432379"
                           z3="2.90728"
                           zFract="0.35135303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34871"
                           xFract="0.15258223"
                           y3="7.30953"
                           yFract="0.82694161"
                           z3="4.2249"
                           zFract="0.51059114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10684"
                           xFract="0.01208702"
                           y3="5.57052"
                           yFract="0.63020397"
                           z3="5.49756"
                           zFract="0.66439571"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34485"
                           xFract="0.15214555"
                           y3="7.23139"
                           yFract="0.81810148"
                           z3="6.92641"
                           zFract="0.83707628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61633"
                           xFract="0.2959906"
                           y3="0.26684"
                           yFract="0.03018814"
                           z3="8.24404"
                           zFract="0.9963156"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48777"
                           xFract="0.50771031"
                           y3="1.20126"
                           yFract="0.13590092"
                           z3="1.33679"
                           zFract="0.16155486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.72445"
                           xFract="0.30822243"
                           y3="0.11862"
                           yFract="0.01341972"
                           z3="2.92398"
                           zFract="0.35337127"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89275"
                           xFract="0.5535265"
                           y3="1.25125"
                           yFract="0.14155639"
                           z3="4.03644"
                           zFract="0.48781521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.74822"
                           xFract="0.31091157"
                           y3="0.21199"
                           yFract="0.02398285"
                           z3="5.41599"
                           zFract="0.65453774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64383"
                           xFract="0.52536569"
                           y3="1.16487"
                           yFract="0.13178405"
                           z3="7.11028"
                           zFract="0.85929749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.22601"
                           xFract="0.3649649"
                           y3="2.82287"
                           yFract="0.31935688"
                           z3="8.08236"
                           zFract="0.97677611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38502"
                           xFract="0.496086"
                           y3="4.32341"
                           yFract="0.48911594"
                           z3="1.3400"
                           zFract="0.1619428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22232"
                           xFract="0.36454745"
                           y3="2.55246"
                           yFract="0.28876486"
                           z3="3.03511"
                           zFract="0.36680165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31234"
                           xFract="0.48786357"
                           y3="4.4254"
                           yFract="0.50065427"
                           z3="4.18372"
                           zFract="0.50561442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2203"
                           xFract="0.36431892"
                           y3="2.56018"
                           yFract="0.28963824"
                           z3="5.41525"
                           zFract="0.65444831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36624"
                           xFract="0.49396138"
                           y3="4.35705"
                           yFract="0.4929217"
                           z3="6.91171"
                           zFract="0.83529974"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92033"
                           xFract="0.33038272"
                           y3="5.8796"
                           yFract="0.6651708"
                           z3="0.11256"
                           zFract="0.0136032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.10462"
                           xFract="0.46436379"
                           y3="7.6128"
                           yFract="0.86125115"
                           z3="1.28743"
                           zFract="0.15558956"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99393"
                           xFract="0.33870923"
                           y3="5.88218"
                           yFract="0.66546268"
                           z3="2.63825"
                           zFract="0.31883999"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40067"
                           xFract="0.49785652"
                           y3="7.61865"
                           yFract="0.86191297"
                           z3="4.04711"
                           zFract="0.48910471"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98059"
                           xFract="0.33720005"
                           y3="6.1024"
                           yFract="0.6903766"
                           z3="5.22237"
                           zFract="0.63113822"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11856"
                           xFract="0.46594085"
                           y3="7.70005"
                           yFract="0.87112191"
                           z3="6.92469"
                           zFract="0.83686841"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1628"
                           xFract="0.69720977"
                           y3="8.51197"
                           yFract="0.96297603"
                           z3="8.26683"
                           zFract="0.99906983"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.44241"
                           xFract="0.84197459"
                           y3="1.55993"
                           yFract="0.17647797"
                           z3="1.39465"
                           zFract="0.16854741"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.19238"
                           xFract="0.70055622"
                           y3="8.52944"
                           yFract="0.96495245"
                           z3="2.64371"
                           zFract="0.31949985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40964"
                           xFract="0.83826725"
                           y3="1.5224"
                           yFract="0.17223213"
                           z3="4.03017"
                           zFract="0.48705747"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15199"
                           xFract="0.69598682"
                           y3="8.69822"
                           yFract="0.98404686"
                           z3="5.55949"
                           zFract="0.67188012"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4021"
                           xFract="0.83741424"
                           y3="1.55757"
                           yFract="0.17621098"
                           z3="6.96064"
                           zFract="0.84121307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01737"
                           xFract="0.68075699"
                           y3="2.81553"
                           yFract="0.31852649"
                           z3="0.0170"
                           zFract="0.0020545"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14111"
                           xFract="0.80788792"
                           y3="4.54827"
                           yFract="0.5145548"
                           z3="1.30079"
                           zFract="0.15720416"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95122"
                           xFract="0.67327331"
                           y3="3.05477"
                           yFract="0.34559218"
                           z3="2.65014"
                           zFract="0.32027693"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.83177"
                           xFract="0.77289168"
                           y3="4.70848"
                           yFract="0.53267967"
                           z3="4.08537"
                           zFract="0.49372854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89012"
                           xFract="0.66636095"
                           y3="2.97282"
                           yFract="0.33632102"
                           z3="5.58107"
                           zFract="0.67448813"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.98138"
                           xFract="0.78981735"
                           y3="4.71436"
                           yFract="0.53334489"
                           z3="7.0199"
                           zFract="0.84837481"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.71737"
                           xFract="0.6468174"
                           y3="6.04262"
                           yFract="0.68361357"
                           z3="0.13506"
                           zFract="0.01632238"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.77801"
                           xFract="0.87994168"
                           y3="7.12429"
                           yFract="0.80598504"
                           z3="1.36505"
                           zFract="0.16497016"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59341"
                           xFract="0.63279356"
                           y3="6.04507"
                           yFract="0.68389075"
                           z3="2.61011"
                           zFract="0.31543919"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.63376"
                           xFract="0.86362239"
                           y3="7.0895"
                           yFract="0.80204918"
                           z3="4.01787"
                           zFract="0.48557098"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58013"
                           xFract="0.63129116"
                           y3="6.2774"
                           yFract="0.7101747"
                           z3="5.68757"
                           zFract="0.68735895"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.82137"
                           xFract="0.88484709"
                           y3="7.11666"
                           yFract="0.80512185"
                           z3="6.99686"
                           zFract="0.84559036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s2;s2s3;;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s21;s4s6s21;s19;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s25s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s9;s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49;s39s41s46s50s51;s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05639"
                           xFract="0.00637951"
                           y3="0.05127"
                           yFract="0.00580028"
                           z3="0.02908"
                           zFract="0.0035144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26007"
                           xFract="0.14255422"
                           y3="1.58802"
                           yFract="0.17965585"
                           z3="1.56724"
                           zFract="0.1894054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83767"
                           xFract="0.99982312"
                           y3="0.0863"
                           yFract="0.00976329"
                           z3="2.87086"
                           zFract="0.34695157"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.07347"
                           xFract="0.12144379"
                           y3="1.8016"
                           yFract="0.20381858"
                           z3="4.1797"
                           zFract="0.50512859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78587"
                           xFract="0.99396288"
                           y3="0.09781"
                           yFract="0.01106544"
                           z3="5.44635"
                           zFract="0.65820683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13384"
                           xFract="0.12827357"
                           y3="1.72277"
                           yFract="0.19490038"
                           z3="6.70818"
                           zFract="0.81070256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03945"
                           xFract="0.00446306"
                           y3="3.17036"
                           yFract="0.35866911"
                           z3="8.20168"
                           zFract="0.99119627"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64525"
                           xFract="0.18613039"
                           y3="4.15298"
                           yFract="0.46983486"
                           z3="1.61324"
                           zFract="0.19496463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.53311"
                           xFract="0.96536764"
                           y3="3.35138"
                           yFract="0.37914826"
                           z3="2.8791"
                           zFract="0.34794739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84607"
                           xFract="0.20884956"
                           y3="4.21695"
                           yFract="0.47707191"
                           z3="4.11179"
                           zFract="0.49692147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48291"
                           xFract="0.95968842"
                           y3="3.30789"
                           yFract="0.37422815"
                           z3="5.52178"
                           zFract="0.66732276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74704"
                           xFract="0.1976461"
                           y3="4.23514"
                           yFract="0.47912978"
                           z3="6.49257"
                           zFract="0.78464549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.40839"
                           xFract="0.04620197"
                           y3="5.54363"
                           yFract="0.62716185"
                           z3="0.11095"
                           zFract="0.01340862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33758"
                           xFract="0.15132308"
                           y3="7.29903"
                           yFract="0.82575373"
                           z3="1.41761"
                           zFract="0.17132219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18988"
                           xFract="0.0214815"
                           y3="5.67968"
                           yFract="0.64255345"
                           z3="2.91852"
                           zFract="0.35271141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34556"
                           xFract="0.15222587"
                           y3="7.31722"
                           yFract="0.8278116"
                           z3="4.2157"
                           zFract="0.50947929"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11181"
                           xFract="0.01264929"
                           y3="5.58136"
                           yFract="0.63143032"
                           z3="5.51005"
                           zFract="0.66590516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3387"
                           xFract="0.15144978"
                           y3="7.22349"
                           yFract="0.81720774"
                           z3="6.92676"
                           zFract="0.83711858"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61078"
                           xFract="0.29536271"
                           y3="0.2602"
                           yFract="0.02943694"
                           z3="8.24498"
                           zFract="0.9964292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4894"
                           xFract="0.50789472"
                           y3="1.20876"
                           yFract="0.13674941"
                           z3="1.34199"
                           zFract="0.16218329"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73919"
                           xFract="0.30988999"
                           y3="0.11937"
                           yFract="0.01350456"
                           z3="2.92778"
                           zFract="0.35383051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89457"
                           xFract="0.5537324"
                           y3="1.25669"
                           yFract="0.14217183"
                           z3="4.02884"
                           zFract="0.48689673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.74636"
                           xFract="0.31070115"
                           y3="0.21276"
                           yFract="0.02406996"
                           z3="5.42766"
                           zFract="0.65594809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63941"
                           xFract="0.52486565"
                           y3="1.16836"
                           yFract="0.13217888"
                           z3="7.10745"
                           zFract="0.85895548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.2192"
                           xFract="0.36419447"
                           y3="2.81349"
                           yFract="0.3182957"
                           z3="8.09717"
                           zFract="0.97856594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38415"
                           xFract="0.49598758"
                           y3="4.3100"
                           yFract="0.48759884"
                           z3="1.34081"
                           zFract="0.16204069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20834"
                           xFract="0.36296586"
                           y3="2.54115"
                           yFract="0.28748533"
                           z3="3.02419"
                           zFract="0.36548193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32308"
                           xFract="0.48907861"
                           y3="4.43079"
                           yFract="0.50126405"
                           z3="4.18819"
                           zFract="0.50615463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20499"
                           xFract="0.36258687"
                           y3="2.55324"
                           yFract="0.2888531"
                           z3="5.40727"
                           zFract="0.6534839"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35993"
                           xFract="0.49324752"
                           y3="4.34874"
                           yFract="0.49198157"
                           z3="6.90023"
                           zFract="0.83391235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91501"
                           xFract="0.32978086"
                           y3="5.88175"
                           yFract="0.66541403"
                           z3="0.12564"
                           zFract="0.01518395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.11513"
                           xFract="0.46555281"
                           y3="7.6105"
                           yFract="0.86099094"
                           z3="1.28465"
                           zFract="0.15525359"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98661"
                           xFract="0.33788111"
                           y3="5.88846"
                           yFract="0.66617315"
                           z3="2.63087"
                           zFract="0.3179481"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38576"
                           xFract="0.49616972"
                           y3="7.61195"
                           yFract="0.86115499"
                           z3="4.05487"
                           zFract="0.49004253"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97209"
                           xFract="0.33623843"
                           y3="6.11472"
                           yFract="0.69177039"
                           z3="5.23681"
                           zFract="0.63288333"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.11955"
                           xFract="0.46605285"
                           y3="7.70755"
                           yFract="0.8719704"
                           z3="6.91309"
                           zFract="0.83546652"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.16929"
                           xFract="0.697944"
                           y3="8.52578"
                           yFract="0.96453838"
                           z3="8.26626"
                           zFract="0.99900095"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43374"
                           xFract="0.84099374"
                           y3="1.54942"
                           yFract="0.17528895"
                           z3="1.38876"
                           zFract="0.16783558"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.19577"
                           xFract="0.70093974"
                           y3="8.5282"
                           yFract="0.96481216"
                           z3="2.65346"
                           zFract="0.32067816"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41021"
                           xFract="0.83833174"
                           y3="1.50808"
                           yFract="0.17061208"
                           z3="4.02772"
                           zFract="0.48676138"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15098"
                           xFract="0.69587255"
                           y3="8.70573"
                           yFract="0.98489648"
                           z3="5.56033"
                           zFract="0.67198164"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40535"
                           xFract="0.83778192"
                           y3="1.56388"
                           yFract="0.17692484"
                           z3="6.9413"
                           zFract="0.83887578"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02763"
                           xFract="0.68191773"
                           y3="2.81572"
                           yFract="0.31854798"
                           z3="0.0167"
                           zFract="0.00201824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.13984"
                           xFract="0.80774425"
                           y3="4.54299"
                           yFract="0.51395746"
                           z3="1.30182"
                           zFract="0.15732864"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95149"
                           xFract="0.67330386"
                           y3="3.04877"
                           yFract="0.34491339"
                           z3="2.66117"
                           zFract="0.32160994"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.84589"
                           xFract="0.7744891"
                           y3="4.72159"
                           yFract="0.53416283"
                           z3="4.08593"
                           zFract="0.49379622"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89063"
                           xFract="0.66641864"
                           y3="2.96938"
                           yFract="0.33593184"
                           z3="5.56213"
                           zFract="0.67219917"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="6.99377"
                           xFract="0.79121906"
                           y3="4.71626"
                           yFract="0.53355984"
                           z3="6.99906"
                           zFract="0.84585624"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7255"
                           xFract="0.64773716"
                           y3="6.0512"
                           yFract="0.68458425"
                           z3="0.13448"
                           zFract="0.01625229"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.76715"
                           xFract="0.87871307"
                           y3="7.12914"
                           yFract="0.80653373"
                           z3="1.3693"
                           zFract="0.16548379"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60393"
                           xFract="0.6339837"
                           y3="6.05901"
                           yFract="0.68546781"
                           z3="2.60469"
                           zFract="0.31478417"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.64288"
                           xFract="0.86465416"
                           y3="7.10727"
                           yFract="0.80405954"
                           z3="4.03622"
                           zFract="0.48778863"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57759"
                           xFract="0.63100381"
                           y3="6.26673"
                           yFract="0.70896758"
                           z3="5.67973"
                           zFract="0.68641147"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.82143"
                           xFract="0.88485387"
                           y3="7.12594"
                           yFract="0.80617171"
                           z3="6.98225"
                           zFract="0.8438247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s21;s4s6s21;s19;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49;s39s41s46s50;s28s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05627"
                           xFract="0.00636594"
                           y3="0.03761"
                           yFract="0.00425489"
                           z3="0.04036"
                           zFract="0.00487762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26944"
                           xFract="0.14361426"
                           y3="1.58089"
                           yFract="0.17884922"
                           z3="1.56641"
                           zFract="0.18930509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83185"
                           xFract="0.99916469"
                           y3="0.07469"
                           yFract="0.00844983"
                           z3="2.85879"
                           zFract="0.34549287"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.09228"
                           xFract="0.1235718"
                           y3="1.80083"
                           yFract="0.20373147"
                           z3="4.18885"
                           zFract="0.50623439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79196"
                           xFract="0.99465186"
                           y3="0.10033"
                           yFract="0.01135053"
                           z3="5.44383"
                           zFract="0.65790228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13594"
                           xFract="0.12851114"
                           y3="1.72208"
                           yFract="0.19482232"
                           z3="6.70793"
                           zFract="0.81067235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03876"
                           xFract="0.004385"
                           y3="3.17289"
                           yFract="0.35895533"
                           z3="8.21754"
                           zFract="0.993113"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6403"
                           xFract="0.18557039"
                           y3="4.15145"
                           yFract="0.46966176"
                           z3="1.6098"
                           zFract="0.19454889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.53653"
                           xFract="0.96575455"
                           y3="3.34173"
                           yFract="0.37805654"
                           z3="2.87611"
                           zFract="0.34758604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8411"
                           xFract="0.20828729"
                           y3="4.2079"
                           yFract="0.47604806"
                           z3="4.11685"
                           zFract="0.49753299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48414"
                           xFract="0.95982757"
                           y3="3.30769"
                           yFract="0.37420552"
                           z3="5.51668"
                           zFract="0.66670641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74666"
                           xFract="0.19760311"
                           y3="4.23095"
                           yFract="0.47865576"
                           z3="6.49639"
                           zFract="0.78510714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.38763"
                           xFract="0.04385335"
                           y3="5.56471"
                           yFract="0.62954667"
                           z3="0.10939"
                           zFract="0.01322009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34713"
                           xFract="0.15240349"
                           y3="7.29162"
                           yFract="0.82491542"
                           z3="1.42315"
                           zFract="0.17199171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18023"
                           xFract="0.02038978"
                           y3="5.67285"
                           yFract="0.64178076"
                           z3="2.92888"
                           zFract="0.35396345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34222"
                           xFract="0.15184801"
                           y3="7.32582"
                           yFract="0.82878453"
                           z3="4.20588"
                           zFract="0.50829252"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11647"
                           xFract="0.01317648"
                           y3="5.59315"
                           yFract="0.63276414"
                           z3="5.52206"
                           zFract="0.6673566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33414"
                           xFract="0.1509339"
                           y3="7.21637"
                           yFract="0.81640224"
                           z3="6.92658"
                           zFract="0.83709682"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.60467"
                           xFract="0.29467148"
                           y3="0.25351"
                           yFract="0.02868009"
                           z3="8.24584"
                           zFract="0.99653313"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49162"
                           xFract="0.50814587"
                           y3="1.21669"
                           yFract="0.13764655"
                           z3="1.34767"
                           zFract="0.16286974"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.75359"
                           xFract="0.31151909"
                           y3="0.12017"
                           yFract="0.01359507"
                           z3="2.93101"
                           zFract="0.35422087"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89607"
                           xFract="0.5539021"
                           y3="1.2618"
                           yFract="0.14274993"
                           z3="4.0215"
                           zFract="0.48600967"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7442"
                           xFract="0.31045678"
                           y3="0.21299"
                           yFract="0.02409598"
                           z3="5.43964"
                           zFract="0.65739591"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63522"
                           xFract="0.52439162"
                           y3="1.1726"
                           yFract="0.13265856"
                           z3="7.10337"
                           zFract="0.8584624"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.21033"
                           xFract="0.36319099"
                           y3="2.80314"
                           yFract="0.31712478"
                           z3="8.1131"
                           zFract="0.98049113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3831"
                           xFract="0.49586879"
                           y3="4.29624"
                           yFract="0.48604214"
                           z3="1.34165"
                           zFract="0.1621422"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19401"
                           xFract="0.36134468"
                           y3="2.53047"
                           yFract="0.28627708"
                           z3="3.01137"
                           zFract="0.3639326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33481"
                           xFract="0.49040564"
                           y3="4.43619"
                           yFract="0.50187496"
                           z3="4.1925"
                           zFract="0.50667551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19013"
                           xFract="0.36090573"
                           y3="2.54663"
                           yFract="0.2881053"
                           z3="5.4004"
                           zFract="0.65265365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35424"
                           xFract="0.4926038"
                           y3="4.34196"
                           yFract="0.49121454"
                           z3="6.8880"
                           zFract="0.83243432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90967"
                           xFract="0.32917673"
                           y3="5.88333"
                           yFract="0.66559278"
                           z3="0.1376"
                           zFract="0.01662935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12604"
                           xFract="0.46678708"
                           y3="7.60853"
                           yFract="0.86076807"
                           z3="1.28213"
                           zFract="0.15494904"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97926"
                           xFract="0.33704959"
                           y3="5.89538"
                           yFract="0.66695602"
                           z3="2.62438"
                           zFract="0.31716376"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37082"
                           xFract="0.49447953"
                           y3="7.60544"
                           yFract="0.8604185"
                           z3="4.06258"
                           zFract="0.49097431"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96407"
                           xFract="0.33533111"
                           y3="6.1264"
                           yFract="0.69309177"
                           z3="5.25321"
                           zFract="0.63486532"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12047"
                           xFract="0.46615694"
                           y3="7.71384"
                           yFract="0.872682"
                           z3="6.90179"
                           zFract="0.83410088"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.17612"
                           xFract="0.69871669"
                           y3="8.53989"
                           yFract="0.96613468"
                           z3="8.26593"
                           zFract="0.99896107"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42554"
                           xFract="0.84006605"
                           y3="1.53835"
                           yFract="0.17403658"
                           z3="1.38306"
                           zFract="0.16714672"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.19907"
                           xFract="0.70131307"
                           y3="8.52747"
                           yFract="0.96472958"
                           z3="2.66282"
                           zFract="0.32180934"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40959"
                           xFract="0.8382616"
                           y3="1.49426"
                           yFract="0.16904859"
                           z3="4.02595"
                           zFract="0.48654747"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15042"
                           xFract="0.6958092"
                           y3="8.71287"
                           yFract="0.98570425"
                           z3="5.56138"
                           zFract="0.67210853"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4090"
                           xFract="0.83819485"
                           y3="1.56927"
                           yFract="0.17753462"
                           z3="6.92143"
                           zFract="0.83647443"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03626"
                           xFract="0.68289405"
                           y3="2.81693"
                           yFract="0.31868487"
                           z3="0.01648"
                           zFract="0.00199165"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1397"
                           xFract="0.80772841"
                           y3="4.53842"
                           yFract="0.51344045"
                           z3="1.30275"
                           zFract="0.15744103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95078"
                           xFract="0.67322353"
                           y3="3.04162"
                           yFract="0.3441045"
                           z3="2.67273"
                           zFract="0.323007"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.86109"
                           xFract="0.77620871"
                           y3="4.73493"
                           yFract="0.53567201"
                           z3="4.08759"
                           zFract="0.49399684"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89098"
                           xFract="0.66645824"
                           y3="2.96547"
                           yFract="0.3354895"
                           z3="5.54303"
                           zFract="0.66989089"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.00731"
                           xFract="0.79275086"
                           y3="4.71752"
                           yFract="0.53370238"
                           z3="6.97758"
                           zFract="0.84326032"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73257"
                           xFract="0.648537"
                           y3="6.06097"
                           yFract="0.68568955"
                           z3="0.13326"
                           zFract="0.01610485"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.7553"
                           xFract="0.87737246"
                           y3="7.1337"
                           yFract="0.80704962"
                           z3="1.37351"
                           zFract="0.16599258"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61456"
                           xFract="0.6351863"
                           y3="6.0734"
                           yFract="0.68709578"
                           z3="2.59931"
                           zFract="0.31413398"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65052"
                           xFract="0.86551849"
                           y3="7.12592"
                           yFract="0.80616945"
                           z3="4.0558"
                           zFract="0.49015492"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57574"
                           xFract="0.63079451"
                           y3="6.25529"
                           yFract="0.70767335"
                           z3="5.67169"
                           zFract="0.68543981"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.81975"
                           xFract="0.88466381"
                           y3="7.13531"
                           yFract="0.80723176"
                           z3="6.96746"
                           zFract="0.84203729"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s21;s4s6s21;s19;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s11s28s45;s11s22s24s28s30s40s42s46;s11s30s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49s50;s39s41s46s50;s28s30s34s35s36s41s46s48;s37s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05601"
                           xFract="0.00633652"
                           y3="0.02442"
                           yFract="0.00276268"
                           z3="0.05139"
                           zFract="0.00621063"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27919"
                           xFract="0.1447173"
                           y3="1.57492"
                           yFract="0.17817382"
                           z3="1.56511"
                           zFract="0.18914798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82622"
                           xFract="0.99852776"
                           y3="0.0619"
                           yFract="0.00700287"
                           z3="2.84593"
                           zFract="0.34393871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.11202"
                           xFract="0.12580503"
                           y3="1.79999"
                           yFract="0.20363644"
                           z3="4.19772"
                           zFract="0.50730636"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79782"
                           xFract="0.99531481"
                           y3="0.10165"
                           yFract="0.01149987"
                           z3="5.4419"
                           zFract="0.65766904"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13923"
                           xFract="0.12888335"
                           y3="1.72124"
                           yFract="0.19472729"
                           z3="6.70825"
                           zFract="0.81071102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03741"
                           xFract="0.00423227"
                           y3="3.17541"
                           yFract="0.35924043"
                           z3="8.23384"
                           zFract="0.9950829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63623"
                           xFract="0.18510994"
                           y3="4.14918"
                           yFract="0.46940495"
                           z3="1.60579"
                           zFract="0.19406427"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54014"
                           xFract="0.96616296"
                           y3="3.33115"
                           yFract="0.3768596"
                           z3="2.87288"
                           zFract="0.34719569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83528"
                           xFract="0.20762886"
                           y3="4.19913"
                           yFract="0.4750559"
                           z3="4.12162"
                           zFract="0.49810946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48498"
                           xFract="0.9599226"
                           y3="3.30682"
                           yFract="0.3741071"
                           z3="5.51124"
                           zFract="0.66604897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74706"
                           xFract="0.19764836"
                           y3="4.22673"
                           yFract="0.47817834"
                           z3="6.50218"
                           zFract="0.78580688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36589"
                           xFract="0.04139386"
                           y3="5.58532"
                           yFract="0.63187832"
                           z3="0.10719"
                           zFract="0.01295422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35772"
                           xFract="0.15360155"
                           y3="7.28533"
                           yFract="0.82420382"
                           z3="1.42916"
                           zFract="0.17271804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17087"
                           xFract="0.01933086"
                           y3="5.66531"
                           yFract="0.64092775"
                           z3="2.93834"
                           zFract="0.35510672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33882"
                           xFract="0.15146336"
                           y3="7.33525"
                           yFract="0.82985137"
                           z3="4.19548"
                           zFract="0.50703565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12087"
                           xFract="0.01367426"
                           y3="5.60571"
                           yFract="0.63418508"
                           z3="5.5335"
                           zFract="0.66873916"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33125"
                           xFract="0.15060695"
                           y3="7.21015"
                           yFract="0.81569856"
                           z3="6.9259"
                           zFract="0.83701464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59809"
                           xFract="0.29392707"
                           y3="0.24673"
                           yFract="0.02791305"
                           z3="8.24659"
                           zFract="0.99662377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49446"
                           xFract="0.50846717"
                           y3="1.22497"
                           yFract="0.13858328"
                           z3="1.35375"
                           zFract="0.16360452"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76758"
                           xFract="0.31310181"
                           y3="0.12094"
                           yFract="0.01368218"
                           z3="2.93365"
                           zFract="0.35453992"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89716"
                           xFract="0.55402541"
                           y3="1.2665"
                           yFract="0.14328165"
                           z3="4.01448"
                           zFract="0.48516129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.74172"
                           xFract="0.31017622"
                           y3="0.21261"
                           yFract="0.02405299"
                           z3="5.45186"
                           zFract="0.65887273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63127"
                           xFract="0.52394475"
                           y3="1.17765"
                           yFract="0.13322988"
                           z3="7.09808"
                           zFract="0.85782308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.19945"
                           xFract="0.36196012"
                           y3="2.79197"
                           yFract="0.3158611"
                           z3="8.13001"
                           zFract="0.98253475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38192"
                           xFract="0.49573529"
                           y3="4.2823"
                           yFract="0.48446508"
                           z3="1.34255"
                           zFract="0.16225097"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17943"
                           xFract="0.35969522"
                           y3="2.5206"
                           yFract="0.28516047"
                           z3="2.99679"
                           zFract="0.36217056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34731"
                           xFract="0.49181979"
                           y3="4.44161"
                           yFract="0.50248814"
                           z3="4.19656"
                           zFract="0.50716617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17592"
                           xFract="0.35929812"
                           y3="2.54042"
                           yFract="0.28740275"
                           z3="5.39464"
                           zFract="0.65195753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34913"
                           xFract="0.49202569"
                           y3="4.33657"
                           yFract="0.49060476"
                           z3="6.87517"
                           zFract="0.83088378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90437"
                           xFract="0.32857713"
                           y3="5.88425"
                           yFract="0.66569686"
                           z3="0.14832"
                           zFract="0.01792489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.13733"
                           xFract="0.46806434"
                           y3="7.60698"
                           yFract="0.86059272"
                           z3="1.27986"
                           zFract="0.15467471"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97197"
                           xFract="0.33622485"
                           y3="5.90279"
                           yFract="0.66779433"
                           z3="2.61894"
                           zFract="0.31650632"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35601"
                           xFract="0.49280404"
                           y3="7.59917"
                           yFract="0.85970916"
                           z3="4.07022"
                           zFract="0.49189762"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95646"
                           xFract="0.33447018"
                           y3="6.13727"
                           yFract="0.69432152"
                           z3="5.27143"
                           zFract="0.63706726"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12138"
                           xFract="0.46625989"
                           y3="7.71887"
                           yFract="0.87325106"
                           z3="6.89088"
                           zFract="0.83278238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18324"
                           xFract="0.69952219"
                           y3="8.55428"
                           yFract="0.96776265"
                           z3="8.26581"
                           zFract="0.99894656"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41786"
                           xFract="0.8391972"
                           y3="1.52677"
                           yFract="0.17272652"
                           z3="1.37762"
                           zFract="0.16648928"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20219"
                           xFract="0.70166604"
                           y3="8.52724"
                           yFract="0.96470356"
                           z3="2.67179"
                           zFract="0.32289339"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40787"
                           xFract="0.83806701"
                           y3="1.48101"
                           yFract="0.1675496"
                           z3="4.02486"
                           zFract="0.48641574"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15026"
                           xFract="0.6957911"
                           y3="8.71957"
                           yFract="0.98646223"
                           z3="5.56264"
                           zFract="0.67226081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41304"
                           xFract="0.8386519"
                           y3="1.57375"
                           yFract="0.17804146"
                           z3="6.90117"
                           zFract="0.83402595"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04325"
                           xFract="0.68368485"
                           y3="2.81917"
                           yFract="0.31893829"
                           z3="0.0162"
                           zFract="0.00195782"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14063"
                           xFract="0.80783362"
                           y3="4.5346"
                           yFract="0.51300828"
                           z3="1.30359"
                           zFract="0.15754255"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94921"
                           xFract="0.67304592"
                           y3="3.03345"
                           yFract="0.34318021"
                           z3="2.68479"
                           zFract="0.32446448"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.8773"
                           xFract="0.77804258"
                           y3="4.74842"
                           yFract="0.53719816"
                           z3="4.09027"
                           zFract="0.49432072"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89118"
                           xFract="0.66648087"
                           y3="2.96114"
                           yFract="0.33499964"
                           z3="5.52383"
                           zFract="0.66757051"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.02181"
                           xFract="0.79439128"
                           y3="4.71817"
                           yFract="0.53377592"
                           z3="6.95565"
                           zFract="0.84061002"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73864"
                           xFract="0.64922371"
                           y3="6.07173"
                           yFract="0.68690685"
                           z3="0.13127"
                           zFract="0.01586435"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.74255"
                           xFract="0.87593002"
                           y3="7.1379"
                           yFract="0.80752477"
                           z3="1.3777"
                           zFract="0.16649895"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62522"
                           xFract="0.63639228"
                           y3="6.0881"
                           yFract="0.68875882"
                           z3="2.59402"
                           zFract="0.31349467"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65668"
                           xFract="0.86621538"
                           y3="7.14532"
                           yFract="0.80836421"
                           z3="4.07655"
                           zFract="0.49266262"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57457"
                           xFract="0.63066215"
                           y3="6.24321"
                           yFract="0.70630672"
                           z3="5.66349"
                           zFract="0.68444882"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.81621"
                           xFract="0.88426332"
                           y3="7.14481"
                           yFract="0.80830651"
                           z3="6.95253"
                           zFract="0.84023295"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s21;s4s6s21;s19s23;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s11s28s45;s11s22s28s30s40s42s46;s11s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49s50;s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05561"
                           xFract="0.00629127"
                           y3="0.01177"
                           yFract="0.00133156"
                           z3="0.06211"
                           zFract="0.00750617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28922"
                           xFract="0.14585201"
                           y3="1.57007"
                           yFract="0.17762513"
                           z3="1.56337"
                           zFract="0.1889377"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82088"
                           xFract="0.99792363"
                           y3="0.04815"
                           yFract="0.0054473"
                           z3="2.83233"
                           zFract="0.34229511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.1324"
                           xFract="0.12811066"
                           y3="1.79894"
                           yFract="0.20351765"
                           z3="4.20616"
                           zFract="0.50832636"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80347"
                           xFract="0.995954"
                           y3="0.10182"
                           yFract="0.0115191"
                           z3="5.44057"
                           zFract="0.6575083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14359"
                           xFract="0.1293766"
                           y3="1.72032"
                           yFract="0.19462321"
                           z3="6.70928"
                           zFract="0.8108355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03538"
                           xFract="0.00400261"
                           y3="3.17784"
                           yFract="0.35951534"
                           z3="8.25045"
                           zFract="0.99709027"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63301"
                           xFract="0.18474566"
                           y3="4.14627"
                           yFract="0.46907574"
                           z3="1.60122"
                           zFract="0.19351198"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54391"
                           xFract="0.96658947"
                           y3="3.31959"
                           yFract="0.37555179"
                           z3="2.86943"
                           zFract="0.34677875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82873"
                           xFract="0.20688785"
                           y3="4.19079"
                           yFract="0.47411238"
                           z3="4.12606"
                           zFract="0.49864604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.4855"
                           xFract="0.95998143"
                           y3="3.30536"
                           yFract="0.37394193"
                           z3="5.50542"
                           zFract="0.66534561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74817"
                           xFract="0.19777394"
                           y3="4.22249"
                           yFract="0.47769866"
                           z3="6.50995"
                           zFract="0.78674591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34325"
                           xFract="0.03883255"
                           y3="5.60526"
                           yFract="0.63413417"
                           z3="0.10444"
                           zFract="0.01262187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36916"
                           xFract="0.15489578"
                           y3="7.28022"
                           yFract="0.82362571"
                           z3="1.43564"
                           zFract="0.17350116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1618"
                           xFract="0.01830475"
                           y3="5.65719"
                           yFract="0.64000911"
                           z3="2.94689"
                           zFract="0.35614001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33549"
                           xFract="0.15108663"
                           y3="7.34539"
                           yFract="0.83099852"
                           z3="4.18454"
                           zFract="0.50571352"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12507"
                           xFract="0.01414942"
                           y3="5.61884"
                           yFract="0.6356705"
                           z3="5.54425"
                           zFract="0.67003833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33011"
                           xFract="0.15047798"
                           y3="7.20494"
                           yFract="0.81510914"
                           z3="6.92477"
                           zFract="0.83687808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59118"
                           xFract="0.29314533"
                           y3="0.23985"
                           yFract="0.02713471"
                           z3="8.24722"
                           zFract="0.99669991"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49793"
                           xFract="0.50885973"
                           y3="1.23351"
                           yFract="0.13954943"
                           z3="1.36014"
                           zFract="0.16437677"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.78111"
                           xFract="0.31463248"
                           y3="0.12167"
                           yFract="0.01376477"
                           z3="2.93567"
                           zFract="0.35478404"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89773"
                           xFract="0.5540899"
                           y3="1.27073"
                           yFract="0.1437602"
                           z3="4.00782"
                           zFract="0.48435641"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.73888"
                           xFract="0.30985492"
                           y3="0.2116"
                           yFract="0.02393873"
                           z3="5.46423"
                           zFract="0.66036768"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62756"
                           xFract="0.52352503"
                           y3="1.18353"
                           yFract="0.13389509"
                           z3="7.09167"
                           zFract="0.85704842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18666"
                           xFract="0.36051316"
                           y3="2.78011"
                           yFract="0.31451935"
                           z3="8.14773"
                           zFract="0.98467626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38069"
                           xFract="0.49559614"
                           y3="4.26833"
                           yFract="0.48288463"
                           z3="1.34354"
                           zFract="0.16237062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16475"
                           xFract="0.35803444"
                           y3="2.51176"
                           yFract="0.28416039"
                           z3="2.98057"
                           zFract="0.36021033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36035"
                           xFract="0.49329504"
                           y3="4.44705"
                           yFract="0.50310358"
                           z3="4.20032"
                           zFract="0.50762058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16253"
                           xFract="0.35778329"
                           y3="2.53473"
                           yFract="0.28675903"
                           z3="5.38997"
                           zFract="0.65139315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34454"
                           xFract="0.49150642"
                           y3="4.33244"
                           yFract="0.49013752"
                           z3="6.8619"
                           zFract="0.82928006"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89917"
                           xFract="0.32798885"
                           y3="5.88446"
                           yFract="0.66572062"
                           z3="0.15767"
                           zFract="0.01905487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14896"
                           xFract="0.46938007"
                           y3="7.60592"
                           yFract="0.8604728"
                           z3="1.27782"
                           zFract="0.15442817"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96485"
                           xFract="0.33541936"
                           y3="5.91053"
                           yFract="0.66866997"
                           z3="2.61471"
                           zFract="0.31599511"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34147"
                           xFract="0.4911591"
                           y3="7.59316"
                           yFract="0.85902924"
                           z3="4.07775"
                           zFract="0.49280764"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94921"
                           xFract="0.33364997"
                           y3="6.14716"
                           yFract="0.69544039"
                           z3="5.29133"
                           zFract="0.63947223"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12239"
                           xFract="0.46637415"
                           y3="7.72259"
                           yFract="0.87367191"
                           z3="6.88046"
                           zFract="0.83152309"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19058"
                           xFract="0.70035258"
                           y3="8.56891"
                           yFract="0.96941777"
                           z3="8.26586"
                           zFract="0.99895261"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41072"
                           xFract="0.83838944"
                           y3="1.51474"
                           yFract="0.17136554"
                           z3="1.37247"
                           zFract="0.16586689"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20502"
                           xFract="0.70198621"
                           y3="8.52753"
                           yFract="0.96473637"
                           z3="2.68038"
                           zFract="0.32393152"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4052"
                           xFract="0.83776495"
                           y3="1.4684"
                           yFract="0.166123"
                           z3="4.02442"
                           zFract="0.48636256"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15041"
                           xFract="0.69580807"
                           y3="8.72576"
                           yFract="0.98716252"
                           z3="5.56407"
                           zFract="0.67243363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41746"
                           xFract="0.83915195"
                           y3="1.57737"
                           yFract="0.17845099"
                           z3="6.88071"
                           zFract="0.8315533"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04859"
                           xFract="0.68428897"
                           y3="2.82243"
                           yFract="0.3193071"
                           z3="0.01577"
                           zFract="0.00190585"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14255"
                           xFract="0.80805083"
                           y3="4.53155"
                           yFract="0.51266323"
                           z3="1.30437"
                           zFract="0.15763681"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94688"
                           xFract="0.67278232"
                           y3="3.02444"
                           yFract="0.34216089"
                           z3="2.69727"
                           zFract="0.32597272"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.89442"
                           xFract="0.7799794"
                           y3="4.76198"
                           yFract="0.53873223"
                           z3="4.09387"
                           zFract="0.49475579"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89126"
                           xFract="0.66648992"
                           y3="2.95644"
                           yFract="0.33446792"
                           z3="5.50462"
                           zFract="0.66524893"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.03711"
                           xFract="0.7961222"
                           y3="4.71823"
                           yFract="0.53378271"
                           z3="6.93347"
                           zFract="0.8379295"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74377"
                           xFract="0.64980408"
                           y3="6.08329"
                           yFract="0.68821465"
                           z3="0.12841"
                           zFract="0.01551871"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.72903"
                           xFract="0.87440048"
                           y3="7.14169"
                           yFract="0.80795354"
                           z3="1.38188"
                           zFract="0.16700411"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63587"
                           xFract="0.63759714"
                           y3="6.10296"
                           yFract="0.69043996"
                           z3="2.58888"
                           zFract="0.31287349"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.66135"
                           xFract="0.86674371"
                           y3="7.1653"
                           yFract="0.81062459"
                           z3="4.09839"
                           zFract="0.49530205"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57404"
                           xFract="0.63060219"
                           y3="6.2306"
                           yFract="0.70488012"
                           z3="5.65517"
                           zFract="0.68344332"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.81072"
                           xFract="0.88364223"
                           y3="7.15449"
                           yFract="0.80940163"
                           z3="6.93752"
                           zFract="0.83841895"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;s2;;s4s8;s9;s6s7s10;s8;s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s12s19s24;;s2s4s8s10s20s21s22;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s33s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s28s30s40s42s46;s11s47;s26s32s44;s39s44s49;s26s28s32s33s34s39s44s46s49s50;s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05508"
                           xFract="0.00623131"
                           y3="8.83896"
                           yFract="0.99996906"
                           z3="0.07243"
                           zFract="0.00875337"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29939"
                           xFract="0.14700257"
                           y3="1.56632"
                           yFract="0.17720089"
                           z3="1.56122"
                           zFract="0.18867786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81591"
                           xFract="0.99736137"
                           y3="0.0337"
                           yFract="0.00381255"
                           z3="2.81805"
                           zFract="0.34056933"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.15309"
                           xFract="0.13045136"
                           y3="1.79753"
                           yFract="0.20335813"
                           z3="4.21404"
                           zFract="0.50927868"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80897"
                           xFract="0.99657623"
                           y3="0.1009"
                           yFract="0.01141502"
                           z3="5.43986"
                           zFract="0.6574225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14892"
                           xFract="0.1299796"
                           y3="1.71935"
                           yFract="0.19451347"
                           z3="6.71113"
                           zFract="0.81105908"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03268"
                           xFract="0.00369715"
                           y3="3.18015"
                           yFract="0.35977667"
                           z3="8.26723"
                           zFract="0.99911818"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63063"
                           xFract="0.1844764"
                           y3="4.14286"
                           yFract="0.46868996"
                           z3="1.59612"
                           zFract="0.19289563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54781"
                           xFract="0.96703068"
                           y3="3.30701"
                           yFract="0.37412859"
                           z3="2.86578"
                           zFract="0.34633763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82155"
                           xFract="0.20607556"
                           y3="4.18303"
                           yFract="0.47323447"
                           z3="4.13015"
                           zFract="0.49914033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48582"
                           xFract="0.96001763"
                           y3="3.30337"
                           yFract="0.37371679"
                           z3="5.49915"
                           zFract="0.66458786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74993"
                           xFract="0.19797305"
                           y3="4.21827"
                           yFract="0.47722124"
                           z3="6.51968"
                           zFract="0.78792181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31983"
                           xFract="0.036183"
                           y3="5.62438"
                           yFract="0.63629725"
                           z3="0.10119"
                           zFract="0.0122291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.38124"
                           xFract="0.15626242"
                           y3="7.2763"
                           yFract="0.82318224"
                           z3="1.44259"
                           zFract="0.17434109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15301"
                           xFract="0.01731032"
                           y3="5.64863"
                           yFract="0.6390407"
                           z3="2.95455"
                           zFract="0.35706574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33236"
                           xFract="0.15073253"
                           y3="7.35613"
                           yFract="0.83221356"
                           z3="4.17311"
                           zFract="0.50433217"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12915"
                           xFract="0.014611"
                           y3="5.63232"
                           yFract="0.63719552"
                           z3="5.5542"
                           zFract="0.67124081"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33072"
                           xFract="0.15054699"
                           y3="7.20085"
                           yFract="0.81464643"
                           z3="6.92326"
                           zFract="0.83669559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.58404"
                           xFract="0.29233757"
                           y3="0.23284"
                           yFract="0.02634165"
                           z3="8.24773"
                           zFract="0.99676155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50207"
                           xFract="0.5093281"
                           y3="1.24221"
                           yFract="0.14053368"
                           z3="1.36673"
                           zFract="0.16517319"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79411"
                           xFract="0.3161032"
                           y3="0.12229"
                           yFract="0.01383491"
                           z3="2.93705"
                           zFract="0.35495082"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89766"
                           xFract="0.55408198"
                           y3="1.27439"
                           yFract="0.14417427"
                           z3="4.00158"
                           zFract="0.48360228"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.73567"
                           xFract="0.30949177"
                           y3="0.20991"
                           yFract="0.02374753"
                           z3="5.47667"
                           zFract="0.66187109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62407"
                           xFract="0.5231302"
                           y3="1.19026"
                           yFract="0.13465647"
                           z3="7.08421"
                           zFract="0.85614686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.17208"
                           xFract="0.3588637"
                           y3="2.7677"
                           yFract="0.31311538"
                           z3="8.16609"
                           zFract="0.98689512"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37944"
                           xFract="0.49545472"
                           y3="4.25448"
                           yFract="0.48131775"
                           z3="1.34465"
                           zFract="0.16250476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15011"
                           xFract="0.35637819"
                           y3="2.50411"
                           yFract="0.28329493"
                           z3="2.96291"
                           zFract="0.35807607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37372"
                           xFract="0.49480761"
                           y3="4.45254"
                           yFract="0.50372467"
                           z3="4.2037"
                           zFract="0.50802906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15016"
                           xFract="0.35638384"
                           y3="2.52964"
                           yFract="0.28618319"
                           z3="5.38638"
                           zFract="0.65095929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34041"
                           xFract="0.49103918"
                           y3="4.32941"
                           yFract="0.48979473"
                           z3="6.84836"
                           zFract="0.82764371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89412"
                           xFract="0.32741753"
                           y3="5.88392"
                           yFract="0.66565953"
                           z3="0.16556"
                           zFract="0.0200084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16088"
                           xFract="0.4707286"
                           y3="7.60543"
                           yFract="0.86041737"
                           z3="1.27598"
                           zFract="0.1542058"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95803"
                           xFract="0.33464779"
                           y3="5.91845"
                           yFract="0.66956598"
                           z3="2.61181"
                           zFract="0.31564464"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32735"
                           xFract="0.48956168"
                           y3="7.58743"
                           yFract="0.85838099"
                           z3="4.08516"
                           zFract="0.49370316"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94224"
                           xFract="0.33286144"
                           y3="6.1559"
                           yFract="0.69642916"
                           z3="5.31272"
                           zFract="0.64205727"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12359"
                           xFract="0.46650991"
                           y3="7.72497"
                           yFract="0.87394116"
                           z3="6.87064"
                           zFract="0.83033632"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19803"
                           xFract="0.70119541"
                           y3="8.58377"
                           yFract="0.97109891"
                           z3="8.26602"
                           zFract="0.99897194"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40418"
                           xFract="0.83764955"
                           y3="1.50236"
                           yFract="0.16996496"
                           z3="1.36768"
                           zFract="0.165288"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20747"
                           xFract="0.70226338"
                           y3="8.52835"
                           yFract="0.96482913"
                           z3="2.6886"
                           zFract="0.32492493"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40173"
                           xFract="0.83737238"
                           y3="1.45645"
                           yFract="0.16477107"
                           z3="4.02459"
                           zFract="0.48638311"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15079"
                           xFract="0.69585106"
                           y3="8.73138"
                           yFract="0.98779832"
                           z3="5.56565"
                           zFract="0.67262458"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42225"
                           xFract="0.83969385"
                           y3="1.58015"
                           yFract="0.1787655"
                           z3="6.8602"
                           zFract="0.82907461"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05232"
                           xFract="0.68471095"
                           y3="2.82666"
                           yFract="0.31978565"
                           z3="0.01508"
                           zFract="0.00182246"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14534"
                           xFract="0.80836647"
                           y3="4.52928"
                           yFract="0.51240642"
                           z3="1.30514"
                           zFract="0.15772987"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94395"
                           xFract="0.67245084"
                           y3="3.01478"
                           yFract="0.34106803"
                           z3="2.71009"
                           zFract="0.32752206"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.91233"
                           xFract="0.78200559"
                           y3="4.77549"
                           yFract="0.54026065"
                           z3="4.09826"
                           zFract="0.49528634"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89123"
                           xFract="0.66648652"
                           y3="2.95145"
                           yFract="0.33390339"
                           z3="5.48549"
                           zFract="0.66293701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.05301"
                           xFract="0.797921"
                           y3="4.71773"
                           yFract="0.53372614"
                           z3="6.91126"
                           zFract="0.83524536"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74803"
                           xFract="0.65028602"
                           y3="6.09544"
                           yFract="0.6895892"
                           z3="0.1246"
                           zFract="0.01505826"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.71485"
                           xFract="0.87279627"
                           y3="7.14499"
                           yFract="0.80832688"
                           z3="1.38608"
                           zFract="0.1675117"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64646"
                           xFract="0.63879521"
                           y3="6.11782"
                           yFract="0.6921211"
                           z3="2.58398"
                           zFract="0.31228131"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.66452"
                           xFract="0.86710233"
                           y3="7.18565"
                           yFract="0.81292682"
                           z3="4.12122"
                           zFract="0.49806112"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57412"
                           xFract="0.63061124"
                           y3="6.21759"
                           yFract="0.70340828"
                           z3="5.64679"
                           zFract="0.68243058"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.80323"
                           xFract="0.88279487"
                           y3="7.1644"
                           yFract="0.81052277"
                           z3="6.92251"
                           zFract="0.83660495"/>
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                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.05443"
                           xFract="0.00615777"
                           y3="8.82758"
                           yFract="0.99868162"
                           z3="0.08227"
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                     <atom elementType="Cu"
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                           xFract="0.14815651"
                           y3="1.5636"
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                           z3="1.55868"
                           zFract="0.1883709"/>
                     <atom elementType="Cu"
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                           x3="8.81138"
                           xFract="0.99684888"
                           y3="0.0188"
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                           z3="2.80317"
                           zFract="0.33877104"/>
                     <atom elementType="Cu"
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                           x3="1.17377"
                           xFract="0.13279093"
                           y3="1.7956"
                           yFract="0.20313979"
                           z3="4.22121"
                           zFract="0.51014519"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81438"
                           xFract="0.99718827"
                           y3="0.09901"
                           yFract="0.0112012"
                           z3="5.43977"
                           zFract="0.65741162"/>
                     <atom elementType="Cu"
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                           x3="1.15507"
                           xFract="0.13067536"
                           y3="1.71839"
                           yFract="0.19440487"
                           z3="6.71391"
                           zFract="0.81139505"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02933"
                           xFract="0.00331816"
                           y3="3.18226"
                           yFract="0.36001538"
                           z3="0.00951"
                           zFract="0.00114931"/>
                     <atom elementType="Cu"
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                           x3="1.62906"
                           xFract="0.18429879"
                           y3="4.13908"
                           yFract="0.46826232"
                           z3="1.59053"
                           zFract="0.19222006"/>
                     <atom elementType="Cu"
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                           x3="8.55178"
                           xFract="0.96747982"
                           y3="3.29341"
                           yFract="0.37259"
                           z3="2.86194"
                           zFract="0.34587356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81383"
                           xFract="0.20520218"
                           y3="4.17599"
                           yFract="0.47243802"
                           z3="4.13386"
                           zFract="0.4995887"/>
                     <atom elementType="Cu"
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                           x3="8.48606"
                           xFract="0.96004478"
                           y3="3.3009"
                           yFract="0.37343736"
                           z3="5.4924"
                           zFract="0.66377211"/>
                     <atom elementType="Cu"
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                           x3="1.75228"
                           xFract="0.19823891"
                           y3="4.21413"
                           yFract="0.47675288"
                           z3="6.53132"
                           zFract="0.78932853"/>
                     <atom elementType="Cu"
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                           xFract="0.03345539"
                           y3="5.64254"
                           yFract="0.63835173"
                           z3="0.09753"
                           zFract="0.01178678"/>
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                           xFract="0.15767883"
                           y3="7.27362"
                           yFract="0.82287904"
                           z3="1.44995"
                           zFract="0.17523057"/>
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                           xFract="0.0163487"
                           y3="5.63978"
                           yFract="0.63803949"
                           z3="2.96131"
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                           z3="4.16127"
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                           y3="5.64594"
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                           y3="7.19799"
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                           z3="6.92146"
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                     <atom elementType="Cu"
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                           xFract="0.29151962"
                           y3="0.22569"
                           yFract="0.02553276"
                           z3="8.24809"
                           zFract="0.99680505"/>
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                           xFract="0.50987453"
                           y3="1.25096"
                           yFract="0.14152358"
                           z3="1.3734"
                           zFract="0.16597928"/>
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                           xFract="0.31750604"
                           y3="0.12279"
                           yFract="0.01389148"
                           z3="2.93777"
                           zFract="0.35503783"/>
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                           x3="4.89681"
                           xFract="0.55398582"
                           y3="1.27742"
                           yFract="0.14451706"
                           z3="3.99582"
                           zFract="0.48290617"/>
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                           xFract="0.30908223"
                           y3="0.20752"
                           yFract="0.02347715"
                           z3="5.48911"
                           zFract="0.6633745"/>
                     <atom elementType="Cu"
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                           xFract="0.52275913"
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                           yFract="0.13551288"
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                           y3="2.75489"
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                           zFract="0.98916957"/>
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                           xFract="0.49531783"
                           y3="4.24092"
                           yFract="0.47978368"
                           z3="1.34592"
                           zFract="0.16265825"/>
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                           xFract="0.3547423"
                           y3="2.49784"
                           yFract="0.28258559"
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                           zFract="0.35578954"/>
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                           xFract="0.4963315"
                           y3="4.45808"
                           yFract="0.50435142"
                           z3="4.20662"
                           zFract="0.50838195"/>
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                           zFract="0.65065111"/>
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                           y3="4.32733"
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                           z3="6.83473"
                           zFract="0.82599649"/>
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                           xFract="0.32687223"
                           y3="5.88259"
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                           z3="0.17189"
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                           yFract="0.86043207"
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s12s19s24;;s2s4s8s10s20s21s22s26;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s28s30s40s42s46;s11s47;s26s32s44;s39s44s49;s26s28s32s34s39s44s46s49s50;s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05368"
                           xFract="0.00607292"
                           y3="8.81689"
                           yFract="0.99747224"
                           z3="0.09157"
                           zFract="0.01106649"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31964"
                           xFract="0.14929349"
                           y3="1.56184"
                           yFract="0.17669405"
                           z3="1.55575"
                           zFract="0.1880168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80734"
                           xFract="0.99639183"
                           y3="0.0037"
                           yFract="0.00041859"
                           z3="2.78776"
                           zFract="0.3369087"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.1941"
                           xFract="0.1350909"
                           y3="1.79303"
                           yFract="0.20284904"
                           z3="4.22756"
                           zFract="0.51091261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81977"
                           xFract="0.99779806"
                           y3="0.09627"
                           yFract="0.01089122"
                           z3="5.44031"
                           zFract="0.65747688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16193"
                           xFract="0.13145144"
                           y3="1.71747"
                           yFract="0.19430078"
                           z3="6.71771"
                           zFract="0.81185429"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02531"
                           xFract="0.00286337"
                           y3="3.18411"
                           yFract="0.36022467"
                           z3="0.02618"
                           zFract="0.00316393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62829"
                           xFract="0.18421167"
                           y3="4.13507"
                           yFract="0.46780866"
                           z3="1.58451"
                           zFract="0.19149252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5558"
                           xFract="0.96793461"
                           y3="3.27879"
                           yFract="0.37093601"
                           z3="2.85793"
                           zFract="0.34538894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80569"
                           xFract="0.20428129"
                           y3="4.1698"
                           yFract="0.47173774"
                           z3="4.13721"
                           zFract="0.49999355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48635"
                           xFract="0.96007759"
                           y3="3.29802"
                           yFract="0.37311154"
                           z3="5.48513"
                           zFract="0.66289351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75511"
                           xFract="0.19855907"
                           y3="4.2101"
                           yFract="0.47629695"
                           z3="6.54479"
                           zFract="0.79095642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27108"
                           xFract="0.03066782"
                           y3="5.65964"
                           yFract="0.64028629"
                           z3="0.09351"
                           zFract="0.01130095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40648"
                           xFract="0.15911787"
                           y3="7.27218"
                           yFract="0.82271613"
                           z3="1.45766"
                           zFract="0.17616234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13632"
                           xFract="0.01542215"
                           y3="5.63081"
                           yFract="0.63702469"
                           z3="2.96716"
                           zFract="0.3585897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32729"
                           xFract="0.15015895"
                           y3="7.37871"
                           yFract="0.83476808"
                           z3="4.14912"
                           zFract="0.50143291"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13735"
                           xFract="0.01553868"
                           y3="5.65948"
                           yFract="0.64026819"
                           z3="5.57123"
                           zFract="0.67329893"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33713"
                           xFract="0.15127217"
                           y3="7.19646"
                           yFract="0.81414978"
                           z3="6.91948"
                           zFract="0.83623877"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.56964"
                           xFract="0.29070846"
                           y3="0.21837"
                           yFract="0.02470463"
                           z3="8.24828"
                           zFract="0.99682801"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51245"
                           xFract="0.51050241"
                           y3="1.25966"
                           yFract="0.14250783"
                           z3="1.38003"
                           zFract="0.16678054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81825"
                           xFract="0.31883421"
                           y3="0.12313"
                           yFract="0.01392994"
                           z3="2.9378"
                           zFract="0.35504146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89504"
                           xFract="0.55378557"
                           y3="1.27972"
                           yFract="0.14477726"
                           z3="3.9906"
                           zFract="0.48227532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.72801"
                           xFract="0.30862518"
                           y3="0.20441"
                           yFract="0.02312531"
                           z3="5.50144"
                           zFract="0.66486462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61771"
                           xFract="0.52241068"
                           y3="1.20624"
                           yFract="0.13646432"
                           z3="7.06655"
                           zFract="0.85401259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13804"
                           xFract="0.35501268"
                           y3="2.74181"
                           yFract="0.3101864"
                           z3="8.20401"
                           zFract="0.99147786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37709"
                           xFract="0.49518886"
                           y3="4.22777"
                           yFract="0.478296"
                           z3="1.34735"
                           zFract="0.16283107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12152"
                           xFract="0.35314374"
                           y3="2.49311"
                           yFract="0.28205047"
                           z3="2.92403"
                           zFract="0.35337731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40057"
                           xFract="0.4978452"
                           y3="4.46368"
                           yFract="0.50498496"
                           z3="4.20901"
                           zFract="0.50867079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12933"
                           xFract="0.3540273"
                           y3="2.52168"
                           yFract="0.28528265"
                           z3="5.3823"
                           zFract="0.65046621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3333"
                           xFract="0.49023481"
                           y3="4.32605"
                           yFract="0.48941461"
                           z3="6.82119"
                           zFract="0.82436014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88476"
                           xFract="0.32635861"
                           y3="5.88044"
                           yFract="0.66526583"
                           z3="0.17661"
                           zFract="0.02134382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.18528"
                           xFract="0.47348902"
                           y3="7.60635"
                           yFract="0.86052145"
                           z3="1.27279"
                           zFract="0.15382028"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94572"
                           xFract="0.33325514"
                           y3="5.93413"
                           yFract="0.67133988"
                           z3="2.61055"
                           zFract="0.31549237"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30092"
                           xFract="0.4865716"
                           y3="7.57684"
                           yFract="0.85718292"
                           z3="4.09948"
                           zFract="0.49543378"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92887"
                           xFract="0.33134887"
                           y3="6.16941"
                           yFract="0.69795758"
                           z3="5.35919"
                           zFract="0.6476733"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1270"
                           xFract="0.46689569"
                           y3="7.72572"
                           yFract="0.87402601"
                           z3="6.85329"
                           zFract="0.82823952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21295"
                           xFract="0.70288334"
                           y3="8.61396"
                           yFract="0.97451436"
                           z3="8.2664"
                           zFract="0.99901787"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39293"
                           xFract="0.83637682"
                           y3="1.4770"
                           yFract="0.16709594"
                           z3="1.35933"
                           zFract="0.16427888"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.21081"
                           xFract="0.70264124"
                           y3="8.53158"
                           yFract="0.96519455"
                           z3="2.70397"
                           zFract="0.32678244"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39306"
                           xFract="0.83639153"
                           y3="1.43471"
                           yFract="0.16231159"
                           z3="4.02662"
                           zFract="0.48662844"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15191"
                           xFract="0.69597777"
                           y3="8.74068"
                           yFract="0.98885045"
                           z3="5.56924"
                           zFract="0.67305844"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4327"
                           xFract="0.84087608"
                           y3="1.58346"
                           yFract="0.17913997"
                           z3="6.81989"
                           zFract="0.82420303"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05516"
                           xFract="0.68503225"
                           y3="2.8378"
                           yFract="0.32104594"
                           z3="0.01255"
                           zFract="0.0015167"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.15314"
                           xFract="0.8092489"
                           y3="4.52709"
                           yFract="0.51215866"
                           z3="1.30683"
                           zFract="0.15793411"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93687"
                           xFract="0.67164987"
                           y3="2.99442"
                           yFract="0.33876467"
                           z3="2.73628"
                           zFract="0.33068719"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.94998"
                           xFract="0.78626501"
                           y3="4.80197"
                           yFract="0.54325638"
                           z3="4.1090"
                           zFract="0.4965843"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89103"
                           xFract="0.6664639"
                           y3="2.94088"
                           yFract="0.33270758"
                           z3="5.44789"
                           zFract="0.65839295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.08586"
                           xFract="0.80163738"
                           y3="4.71516"
                           yFract="0.53343539"
                           z3="6.86761"
                           zFract="0.82997013"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75424"
                           xFract="0.65098857"
                           y3="6.12072"
                           yFract="0.69244918"
                           z3="0.11382"
                           zFract="0.01375547"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6850"
                           xFract="0.86941928"
                           y3="7.14991"
                           yFract="0.80888349"
                           z3="1.39456"
                           zFract="0.16853653"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66719"
                           xFract="0.64114043"
                           y3="6.14676"
                           yFract="0.69539514"
                           z3="2.57517"
                           zFract="0.31121659"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.66647"
                           xFract="0.86732294"
                           y3="7.22663"
                           yFract="0.81756297"
                           z3="4.16927"
                           zFract="0.5038681"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57597"
                           xFract="0.63082053"
                           y3="6.19099"
                           yFract="0.70039897"
                           z3="5.63009"
                           zFract="0.68041233"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.78225"
                           xFract="0.88042136"
                           y3="7.18505"
                           yFract="0.81285894"
                           z3="6.89284"
                           zFract="0.83301925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10s27;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s34;s35;s36;s3s9;s32s34;s3s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s28s30s40s42s46;s11s47;s26s32s44;s39s44s49;s26s28s32s34s39s44s46s49s50;s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05285"
                           xFract="0.00597903"
                           y3="8.80693"
                           yFract="0.99634544"
                           z3="0.10023"
                           zFract="0.01211308"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32939"
                           xFract="0.15039652"
                           y3="1.56095"
                           yFract="0.17659337"
                           z3="1.55245"
                           zFract="0.18761798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80381"
                           xFract="0.99599247"
                           y3="8.82788"
                           yFract="0.99871556"
                           z3="2.77194"
                           zFract="0.3349968"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21377"
                           xFract="0.13731621"
                           y3="1.78966"
                           yFract="0.20246778"
                           z3="4.23298"
                           zFract="0.51156763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82522"
                           xFract="0.99841462"
                           y3="0.09283"
                           yFract="0.01050204"
                           z3="5.4415"
                           zFract="0.6576207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16934"
                           xFract="0.13228975"
                           y3="1.71663"
                           yFract="0.19420575"
                           z3="6.72257"
                           zFract="0.81244164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02063"
                           xFract="0.00233391"
                           y3="3.18564"
                           yFract="0.36039777"
                           z3="0.04257"
                           zFract="0.00514471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62829"
                           xFract="0.18421167"
                           y3="4.13098"
                           yFract="0.46734595"
                           z3="1.5781"
                           zFract="0.19071786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55982"
                           xFract="0.9683894"
                           y3="3.26319"
                           yFract="0.36917115"
                           z3="2.85378"
                           zFract="0.3448874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79721"
                           xFract="0.20332193"
                           y3="4.16457"
                           yFract="0.47114606"
                           z3="4.1402"
                           zFract="0.5003549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48683"
                           xFract="0.96013189"
                           y3="3.29477"
                           yFract="0.37274386"
                           z3="5.4773"
                           zFract="0.66194723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75832"
                           xFract="0.19892223"
                           y3="4.20621"
                           yFract="0.47585687"
                           z3="6.56001"
                           zFract="0.7927958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24605"
                           xFract="0.02783612"
                           y3="5.67563"
                           yFract="0.64209527"
                           z3="0.08921"
                           zFract="0.01078128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.41919"
                           xFract="0.16055578"
                           y3="7.27196"
                           yFract="0.82269124"
                           z3="1.46562"
                           zFract="0.17712433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12847"
                           xFract="0.01453407"
                           y3="5.6219"
                           yFract="0.63601669"
                           z3="2.97209"
                           zFract="0.3591855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32561"
                           xFract="0.14996889"
                           y3="7.39024"
                           yFract="0.83607249"
                           z3="4.13673"
                           zFract="0.49993554"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14165"
                           xFract="0.01602515"
                           y3="5.67274"
                           yFract="0.64176832"
                           z3="5.57811"
                           zFract="0.6741304"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34276"
                           xFract="0.1519091"
                           y3="7.19634"
                           yFract="0.8141362"
                           z3="6.91744"
                           zFract="0.83599223"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.56266"
                           xFract="0.2899188"
                           y3="0.21087"
                           yFract="0.02385614"
                           z3="8.24829"
                           zFract="0.99682922"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51876"
                           xFract="0.51121627"
                           y3="1.26821"
                           yFract="0.14347511"
                           z3="1.3865"
                           zFract="0.16756245"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82928"
                           xFract="0.32008205"
                           y3="0.12329"
                           yFract="0.01394804"
                           z3="2.93715"
                           zFract="0.3549629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.89221"
                           xFract="0.55346541"
                           y3="1.2812"
                           yFract="0.14494469"
                           z3="3.98598"
                           zFract="0.48171698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.72357"
                           xFract="0.30812287"
                           y3="0.20059"
                           yFract="0.02269314"
                           z3="5.51357"
                           zFract="0.66633056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6148"
                           xFract="0.52208147"
                           y3="1.21545"
                           yFract="0.13750627"
                           z3="7.05655"
                           zFract="0.85280407"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11889"
                           xFract="0.35284621"
                           y3="2.72859"
                           yFract="0.30869079"
                           z3="8.22322"
                           zFract="0.99379944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37605"
                           xFract="0.49507121"
                           y3="4.21518"
                           yFract="0.47687167"
                           z3="1.34896"
                           zFract="0.16302564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10787"
                           xFract="0.35159949"
                           y3="2.49008"
                           yFract="0.28170768"
                           z3="2.90325"
                           zFract="0.35086599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41369"
                           xFract="0.49932949"
                           y3="4.46935"
                           yFract="0.50562642"
                           z3="4.21079"
                           zFract="0.50888591"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12127"
                           xFract="0.35311546"
                           y3="2.5190"
                           yFract="0.28497946"
                           z3="5.38175"
                           zFract="0.65039974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33023"
                           xFract="0.4898875"
                           y3="4.32541"
                           yFract="0.4893422"
                           z3="6.80789"
                           zFract="0.8227528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88057"
                           xFract="0.32588459"
                           y3="5.87747"
                           yFract="0.66492983"
                           z3="0.17969"
                           zFract="0.02171605"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19758"
                           xFract="0.47488054"
                           y3="7.60785"
                           yFract="0.86069114"
                           z3="1.27139"
                           zFract="0.15365108"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94047"
                           xFract="0.3326612"
                           y3="5.94156"
                           yFract="0.67218046"
                           z3="2.61236"
                           zFract="0.31571111"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28885"
                           xFract="0.4852061"
                           y3="7.57195"
                           yFract="0.85662971"
                           z3="4.10639"
                           zFract="0.49626887"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92238"
                           xFract="0.33061464"
                           y3="6.17395"
                           yFract="0.6984712"
                           z3="5.38381"
                           zFract="0.6506487"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.12942"
                           xFract="0.46716947"
                           y3="7.72415"
                           yFract="0.87384839"
                           z3="6.8460"
                           zFract="0.8273585"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22018"
                           xFract="0.70370129"
                           y3="8.6292"
                           yFract="0.97623849"
                           z3="8.26649"
                           zFract="0.99902874"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38824"
                           xFract="0.83584623"
                           y3="1.46433"
                           yFract="0.16566255"
                           z3="1.35583"
                           zFract="0.1638559"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.21154"
                           xFract="0.70272383"
                           y3="8.5340"
                           yFract="0.96546833"
                           z3="2.71113"
                           zFract="0.32764774"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3882"
                           xFract="0.8358417"
                           y3="1.42492"
                           yFract="0.16120402"
                           z3="4.0284"
                           zFract="0.48684356"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15244"
                           xFract="0.69603773"
                           y3="8.74429"
                           yFract="0.98925885"
                           z3="5.57122"
                           zFract="0.67329773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43826"
                           xFract="0.84150509"
                           y3="1.58412"
                           yFract="0.17921463"
                           z3="6.80049"
                           zFract="0.82185849"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05445"
                           xFract="0.68495192"
                           y3="2.84457"
                           yFract="0.32181184"
                           z3="0.01055"
                           zFract="0.001275"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.15788"
                           xFract="0.80978515"
                           y3="4.52716"
                           yFract="0.51216658"
                           z3="1.30785"
                           zFract="0.15805738"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93305"
                           xFract="0.6712177"
                           y3="2.98417"
                           yFract="0.33760506"
                           z3="2.74938"
                           zFract="0.33227037"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.96942"
                           xFract="0.78846429"
                           y3="4.81468"
                           yFract="0.54469429"
                           z3="4.11513"
                           zFract="0.49732512"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89091"
                           xFract="0.66645032"
                           y3="2.93546"
                           yFract="0.33209441"
                           z3="5.42965"
                           zFract="0.65618859"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.10243"
                           xFract="0.80351198"
                           y3="4.71313"
                           yFract="0.53320574"
                           z3="6.84659"
                           zFract="0.82742981"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75632"
                           xFract="0.65122389"
                           y3="6.13345"
                           yFract="0.69388935"
                           z3="0.10675"
                           zFract="0.01290104"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6696"
                           xFract="0.86767704"
                           y3="7.15143"
                           yFract="0.80905545"
                           z3="1.3988"
                           zFract="0.16904894"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6772"
                           xFract="0.64227288"
                           y3="6.16048"
                           yFract="0.69694731"
                           z3="2.57143"
                           zFract="0.3107646"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.66529"
                           xFract="0.86718945"
                           y3="7.2468"
                           yFract="0.81984484"
                           z3="4.19413"
                           zFract="0.5068725"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57766"
                           xFract="0.63101173"
                           y3="6.17771"
                           yFract="0.69889657"
                           z3="5.62187"
                           zFract="0.67941892"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.76886"
                           xFract="0.87890652"
                           y3="7.19582"
                           yFract="0.81407737"
                           z3="6.87838"
                           zFract="0.83127172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s34;s35;s36;s9;s3s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s47;s26s32s44;s3s39s44s49;s26s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05195"
                           xFract="0.00587721"
                           y3="8.79769"
                           yFract="0.9953001"
                           z3="0.10819"
                           zFract="0.01307507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33864"
                           xFract="0.151443"
                           y3="1.56083"
                           yFract="0.17657979"
                           z3="1.54877"
                           zFract="0.18717324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80081"
                           xFract="0.99565307"
                           y3="8.81309"
                           yFract="0.99704233"
                           z3="2.7558"
                           zFract="0.33304624"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23249"
                           xFract="0.13943404"
                           y3="1.78538"
                           yFract="0.20198358"
                           z3="4.23739"
                           zFract="0.51210059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83083"
                           xFract="0.9990493"
                           y3="0.08885"
                           yFract="0.01005178"
                           z3="5.44335"
                           zFract="0.65784427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17715"
                           xFract="0.13317331"
                           y3="1.7159"
                           yFract="0.19412317"
                           z3="6.72855"
                           zFract="0.81316434"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01529"
                           xFract="0.00172979"
                           y3="3.1868"
                           yFract="0.360529"
                           z3="0.05854"
                           zFract="0.00707472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62904"
                           xFract="0.18429652"
                           y3="4.12696"
                           yFract="0.46689116"
                           z3="1.5714"
                           zFract="0.18990814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56383"
                           xFract="0.96884306"
                           y3="3.24664"
                           yFract="0.36729882"
                           z3="2.84948"
                           zFract="0.34436773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78849"
                           xFract="0.20233542"
                           y3="4.16037"
                           yFract="0.4706709"
                           z3="4.14285"
                           zFract="0.50067516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48763"
                           xFract="0.9602224"
                           y3="3.2912"
                           yFract="0.37233998"
                           z3="5.46888"
                           zFract="0.66092965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7618"
                           xFract="0.19931592"
                           y3="4.20253"
                           yFract="0.47544055"
                           z3="6.57686"
                           zFract="0.79483217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22078"
                           xFract="0.02497728"
                           y3="5.69047"
                           yFract="0.64377415"
                           z3="0.08465"
                           zFract="0.01023019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43169"
                           xFract="0.16196993"
                           y3="7.27295"
                           yFract="0.82280324"
                           z3="1.47371"
                           zFract="0.17810203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12103"
                           xFract="0.01369236"
                           y3="5.61321"
                           yFract="0.63503357"
                           z3="2.97609"
                           zFract="0.35966891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32467"
                           xFract="0.14986254"
                           y3="7.40168"
                           yFract="0.83736672"
                           z3="4.12422"
                           zFract="0.49842368"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14624"
                           xFract="0.01654442"
                           y3="5.68553"
                           yFract="0.64321527"
                           z3="5.58379"
                           zFract="0.67481685"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34981"
                           xFract="0.15270668"
                           y3="7.19768"
                           yFract="0.8142878"
                           z3="6.9155"
                           zFract="0.83575777"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.5560"
                           xFract="0.28916534"
                           y3="0.20317"
                           yFract="0.02298502"
                           z3="8.24811"
                           zFract="0.99680747"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52583"
                           xFract="0.51201612"
                           y3="1.27653"
                           yFract="0.14441637"
                           z3="1.39271"
                           zFract="0.16831295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83954"
                           xFract="0.32124279"
                           y3="0.12327"
                           yFract="0.01394578"
                           z3="2.9358"
                           zFract="0.35479975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.88817"
                           xFract="0.55300836"
                           y3="1.28178"
                           yFract="0.14501031"
                           z3="3.98203"
                           zFract="0.48123961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71872"
                           xFract="0.30757418"
                           y3="0.19607"
                           yFract="0.02218179"
                           z3="5.52543"
                           zFract="0.66776388"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61204"
                           xFract="0.52176922"
                           y3="1.22544"
                           yFract="0.13863646"
                           z3="7.0459"
                           zFract="0.85151698"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09854"
                           xFract="0.35054397"
                           y3="2.71535"
                           yFract="0.30719293"
                           z3="8.24237"
                           zFract="0.99611377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37514"
                           xFract="0.49496826"
                           y3="4.20325"
                           yFract="0.475522"
                           z3="1.35077"
                           zFract="0.16324438"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09485"
                           xFract="0.35012651"
                           y3="2.48887"
                           yFract="0.28157079"
                           z3="2.88188"
                           zFract="0.34828337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42635"
                           xFract="0.50076175"
                           y3="4.47508"
                           yFract="0.50627467"
                           z3="4.21188"
                           zFract="0.50901763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11503"
                           xFract="0.35240952"
                           y3="2.51729"
                           yFract="0.28478601"
                           z3="5.38215"
                           zFract="0.65044808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32742"
                           xFract="0.4895696"
                           y3="4.3253"
                           yFract="0.48932976"
                           z3="6.79497"
                           zFract="0.82119138"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87678"
                           xFract="0.32545582"
                           y3="5.87369"
                           yFract="0.66450219"
                           z3="0.18111"
                           zFract="0.02188766"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20982"
                           xFract="0.47626528"
                           y3="7.61008"
                           yFract="0.86094343"
                           z3="1.27011"
                           zFract="0.15349639"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93597"
                           xFract="0.3321521"
                           y3="5.9485"
                           yFract="0.67296559"
                           z3="2.61586"
                           zFract="0.31613409"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27768"
                           xFract="0.48394241"
                           y3="7.56729"
                           yFract="0.85610251"
                           z3="4.11312"
                           zFract="0.49708221"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91598"
                           xFract="0.3298906"
                           y3="6.17688"
                           yFract="0.69880267"
                           z3="5.40902"
                           zFract="0.6536954"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.13246"
                           xFract="0.46751339"
                           y3="7.72135"
                           yFract="0.87353162"
                           z3="6.83978"
                           zFract="0.8266068"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22711"
                           xFract="0.70448529"
                           y3="8.64444"
                           yFract="0.97796263"
                           z3="8.26642"
                           zFract="0.99902028"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38418"
                           xFract="0.83538691"
                           y3="1.45187"
                           yFract="0.16425293"
                           z3="1.35284"
                           zFract="0.16349455"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.21154"
                           xFract="0.70272383"
                           y3="8.53697"
                           yFract="0.96580433"
                           z3="2.71794"
                           zFract="0.32847075"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38323"
                           xFract="0.83527944"
                           y3="1.41585"
                           yFract="0.16017792"
                           z3="4.03062"
                           zFract="0.48711185"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15279"
                           xFract="0.69607732"
                           y3="8.74719"
                           yFract="0.98958694"
                           z3="5.57331"
                           zFract="0.67355031"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44395"
                           xFract="0.84214881"
                           y3="1.58422"
                           yFract="0.17922595"
                           z3="6.78185"
                           zFract="0.81960579"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05247"
                           xFract="0.68472792"
                           y3="2.85202"
                           yFract="0.32265467"
                           z3="0.0080"
                           zFract="0.00096682"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.16299"
                           xFract="0.81036325"
                           y3="4.52799"
                           yFract="0.51226048"
                           z3="1.30905"
                           zFract="0.1582024"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92925"
                           xFract="0.6707878"
                           y3="2.97418"
                           yFract="0.33647488"
                           z3="2.76228"
                           zFract="0.33382937"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="6.98904"
                           xFract="0.79068394"
                           y3="4.82689"
                           yFract="0.54607563"
                           z3="4.12162"
                           zFract="0.49810946"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89084"
                           xFract="0.6664424"
                           y3="2.93005"
                           yFract="0.33148236"
                           z3="5.41198"
                           zFract="0.65405312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.11886"
                           xFract="0.80537074"
                           y3="4.71065"
                           yFract="0.53292517"
                           z3="6.82638"
                           zFract="0.82498737"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75783"
                           xFract="0.65139472"
                           y3="6.1460"
                           yFract="0.69530916"
                           z3="0.0985"
                           zFract="0.011904"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65405"
                           xFract="0.86591784"
                           y3="7.15227"
                           yFract="0.80915048"
                           z3="1.40301"
                           zFract="0.16955773"/>
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                           id="a51"
                           x3="5.6869"
                           xFract="0.64337027"
                           y3="6.17344"
                           yFract="0.6984135"
                           z3="2.56823"
                           zFract="0.31037787"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.66272"
                           xFract="0.8668987"
                           y3="7.26645"
                           yFract="0.82206789"
                           z3="4.21926"
                           zFract="0.50990953"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57981"
                           xFract="0.63125496"
                           y3="6.16465"
                           yFract="0.69741907"
                           z3="5.61385"
                           zFract="0.67844968"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.75365"
                           xFract="0.87718579"
                           y3="7.20689"
                           yFract="0.81532975"
                           z3="6.86428"
                           zFract="0.82956769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s34;s35;;s9;s3s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s47;s32s44;s3s39s44s49;s26s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0510"
                           xFract="0.00576973"
                           y3="8.78916"
                           yFract="0.99433509"
                           z3="0.11538"
                           zFract="0.013944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3472"
                           xFract="0.15241141"
                           y3="1.56135"
                           yFract="0.17663862"
                           z3="1.54474"
                           zFract="0.18668621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79831"
                           xFract="0.99537024"
                           y3="8.79877"
                           yFract="0.99542228"
                           z3="2.73946"
                           zFract="0.3310715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2500"
                           xFract="0.14141498"
                           y3="1.78009"
                           yFract="0.20138511"
                           z3="4.24072"
                           zFract="0.51250303"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8367"
                           xFract="0.99971338"
                           y3="0.0845"
                           yFract="0.00955965"
                           z3="5.44588"
                           zFract="0.65815003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.18523"
                           xFract="0.13408742"
                           y3="1.71532"
                           yFract="0.19405755"
                           z3="6.73564"
                           zFract="0.81402118"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00929"
                           xFract="0.001051"
                           y3="3.18752"
                           yFract="0.36061045"
                           z3="0.07395"
                           zFract="0.00893707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63049"
                           xFract="0.18446056"
                           y3="4.12316"
                           yFract="0.46646126"
                           z3="1.56446"
                           zFract="0.18906942"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5678"
                           xFract="0.96929219"
                           y3="3.22919"
                           yFract="0.36532466"
                           z3="2.84506"
                           zFract="0.34383356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77963"
                           xFract="0.20133307"
                           y3="4.15727"
                           yFract="0.47032019"
                           z3="4.14522"
                           zFract="0.50096158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.48891"
                           xFract="0.96036721"
                           y3="3.28733"
                           yFract="0.37190216"
                           z3="5.45986"
                           zFract="0.65983955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76543"
                           xFract="0.19972659"
                           y3="4.19908"
                           yFract="0.47505024"
                           z3="6.59521"
                           zFract="0.79704982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19547"
                           xFract="0.02211391"
                           y3="5.70415"
                           yFract="0.64532179"
                           z3="0.07987"
                           zFract="0.00965252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44379"
                           xFract="0.16333882"
                           y3="7.27511"
                           yFract="0.82304761"
                           z3="1.48181"
                           zFract="0.17908094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11406"
                           xFract="0.01290383"
                           y3="5.6049"
                           yFract="0.63409344"
                           z3="2.97914"
                           zFract="0.36003751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32455"
                           xFract="0.14984897"
                           y3="7.41287"
                           yFract="0.83863267"
                           z3="4.11167"
                           zFract="0.49690697"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15119"
                           xFract="0.01710442"
                           y3="5.69772"
                           yFract="0.64459435"
                           z3="5.58822"
                           zFract="0.67535222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3581"
                           xFract="0.15364454"
                           y3="7.20054"
                           yFract="0.81461136"
                           z3="6.91378"
                           zFract="0.83554991"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.5498"
                           xFract="0.28846393"
                           y3="0.19526"
                           yFract="0.02209015"
                           z3="8.24774"
                           zFract="0.99676275"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5337"
                           xFract="0.51290646"
                           y3="1.28453"
                           yFract="0.14532142"
                           z3="1.39853"
                           zFract="0.16901631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84902"
                           xFract="0.32231528"
                           y3="0.12307"
                           yFract="0.01392315"
                           z3="2.93373"
                           zFract="0.35454958"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8828"
                           xFract="0.55240084"
                           y3="1.28139"
                           yFract="0.14496619"
                           z3="3.97883"
                           zFract="0.48085288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71348"
                           xFract="0.30698137"
                           y3="0.19088"
                           yFract="0.02159463"
                           z3="5.53695"
                           zFract="0.6691561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60939"
                           xFract="0.52146942"
                           y3="1.23613"
                           yFract="0.13984584"
                           z3="7.03471"
                           zFract="0.85016464"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07719"
                           xFract="0.3481286"
                           y3="2.70219"
                           yFract="0.30570411"
                           z3="8.26131"
                           zFract="0.99840273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37438"
                           xFract="0.49488228"
                           y3="4.19209"
                           yFract="0.47425945"
                           z3="1.35277"
                           zFract="0.16348609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08262"
                           xFract="0.34874291"
                           y3="2.48957"
                           yFract="0.28164999"
                           z3="2.86016"
                           zFract="0.34565844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43842"
                           xFract="0.50212725"
                           y3="4.48087"
                           yFract="0.5069297"
                           z3="4.21221"
                           zFract="0.50905752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11074"
                           xFract="0.35192418"
                           y3="2.51662"
                           yFract="0.28471021"
                           z3="5.38345"
                           zFract="0.65060519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32484"
                           xFract="0.48927772"
                           y3="4.32557"
                           yFract="0.4893603"
                           z3="6.78259"
                           zFract="0.81969522"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87344"
                           xFract="0.32507796"
                           y3="5.86912"
                           yFract="0.66398517"
                           z3="0.1809"
                           zFract="0.02186228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22187"
                           xFract="0.47762852"
                           y3="7.61303"
                           yFract="0.86127717"
                           z3="1.2689"
                           zFract="0.15335016"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93232"
                           xFract="0.33173917"
                           y3="5.95481"
                           yFract="0.67367945"
                           z3="2.62107"
                           zFract="0.31676374"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26748"
                           xFract="0.48278847"
                           y3="7.56283"
                           yFract="0.85559794"
                           z3="4.11969"
                           zFract="0.49787621"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90969"
                           xFract="0.32917899"
                           y3="6.17812"
                           yFract="0.69894296"
                           z3="5.43457"
                           zFract="0.65678319"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.13619"
                           xFract="0.46793537"
                           y3="7.71741"
                           yFract="0.87308588"
                           z3="6.83474"
                           zFract="0.8259977"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23362"
                           xFract="0.70522178"
                           y3="8.65962"
                           yFract="0.97967997"
                           z3="8.2661"
                           zFract="0.99898161"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38072"
                           xFract="0.83499548"
                           y3="1.43981"
                           yFract="0.16288856"
                           z3="1.35037"
                           zFract="0.16319604"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.21075"
                           xFract="0.70263445"
                           y3="8.54048"
                           yFract="0.96620142"
                           z3="2.72443"
                           zFract="0.32925509"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37833"
                           xFract="0.83472509"
                           y3="1.40746"
                           yFract="0.15922874"
                           z3="4.03325"
                           zFract="0.48742969"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15284"
                           xFract="0.69608298"
                           y3="8.74937"
                           yFract="0.98983356"
                           z3="5.57552"
                           zFract="0.67381739"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44973"
                           xFract="0.84280272"
                           y3="1.58384"
                           yFract="0.17918296"
                           z3="6.76415"
                           zFract="0.8174667"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04934"
                           xFract="0.68437382"
                           y3="2.86007"
                           yFract="0.32356539"
                           z3="0.00486"
                           zFract="0.00058734"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.16834"
                           xFract="0.81096851"
                           y3="4.52957"
                           yFract="0.51243923"
                           z3="1.3105"
                           zFract="0.15837764"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92562"
                           xFract="0.67037713"
                           y3="2.96467"
                           yFract="0.33539899"
                           z3="2.77482"
                           zFract="0.33534486"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.00866"
                           xFract="0.79290359"
                           y3="4.83846"
                           yFract="0.54738457"
                           z3="4.12837"
                           zFract="0.49892521"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89085"
                           xFract="0.66644353"
                           y3="2.92474"
                           yFract="0.33088163"
                           z3="5.39499"
                           zFract="0.65199983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.13497"
                           xFract="0.80719329"
                           y3="4.70774"
                           yFract="0.53259595"
                           z3="6.80716"
                           zFract="0.82266458"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7588"
                           xFract="0.65150445"
                           y3="6.15818"
                           yFract="0.69668711"
                           z3="0.08907"
                           zFract="0.01076436"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63847"
                           xFract="0.86415525"
                           y3="7.15242"
                           yFract="0.80916745"
                           z3="1.40716"
                           zFract="0.17005927"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6962"
                           xFract="0.64442239"
                           y3="6.18547"
                           yFract="0.69977448"
                           z3="2.56567"
                           zFract="0.31006849"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6588"
                           xFract="0.86645522"
                           y3="7.28536"
                           yFract="0.82420721"
                           z3="4.24441"
                           zFract="0.51294898"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58238"
                           xFract="0.63154571"
                           y3="6.15195"
                           yFract="0.69598229"
                           z3="5.60606"
                           zFract="0.67750824"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.73676"
                           xFract="0.87527499"
                           y3="7.21821"
                           yFract="0.8166104"
                           z3="6.85067"
                           zFract="0.82792288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s22s23s24s27s28;s12s25s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s34;s35;;s9;s3s32s34;s5s9s11s22s38;s34s36;s5s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s46s47;s32s44;s3s39s44s49;s26s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0500"
                           xFract="0.0056566"
                           y3="8.78132"
                           yFract="0.99344813"
                           z3="0.12173"
                           zFract="0.01471142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35488"
                           xFract="0.15328026"
                           y3="1.56236"
                           yFract="0.17675288"
                           z3="1.54034"
                           zFract="0.18615445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79628"
                           xFract="0.99514059"
                           y3="8.78512"
                           yFract="0.99387803"
                           z3="2.72306"
                           zFract="0.32908952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26608"
                           xFract="0.14323414"
                           y3="1.77371"
                           yFract="0.20066333"
                           z3="4.24291"
                           zFract="0.5127677"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00372"
                           xFract="0.00042085"
                           y3="0.07997"
                           yFract="0.00904716"
                           z3="5.44911"
                           zFract="0.65854039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19343"
                           xFract="0.1350151"
                           y3="1.7149"
                           yFract="0.19401003"
                           z3="6.74385"
                           zFract="0.81501339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00263"
                           xFract="0.00029754"
                           y3="3.18776"
                           yFract="0.36063761"
                           z3="0.08868"
                           zFract="0.01071723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63259"
                           xFract="0.18469814"
                           y3="4.11973"
                           yFract="0.46607322"
                           z3="1.55737"
                           zFract="0.18821258"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57171"
                           xFract="0.96973454"
                           y3="3.21093"
                           yFract="0.36325887"
                           z3="2.8405"
                           zFract="0.34328248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77068"
                           xFract="0.20032054"
                           y3="4.15529"
                           yFract="0.47009619"
                           z3="4.14733"
                           zFract="0.50121658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.49079"
                           xFract="0.9605799"
                           y3="3.28318"
                           yFract="0.37143266"
                           z3="5.45021"
                           zFract="0.65867332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76911"
                           xFract="0.20014292"
                           y3="4.19591"
                           yFract="0.47469161"
                           z3="6.61492"
                           zFract="0.79943183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17029"
                           xFract="0.01926525"
                           y3="5.71672"
                           yFract="0.64674386"
                           z3="0.07489"
                           zFract="0.00905067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45535"
                           xFract="0.16464663"
                           y3="7.27836"
                           yFract="0.82341529"
                           z3="1.48976"
                           zFract="0.18004172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10765"
                           xFract="0.01217866"
                           y3="5.59711"
                           yFract="0.63321214"
                           z3="2.9812"
                           zFract="0.36028647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32532"
                           xFract="0.14993608"
                           y3="7.42363"
                           yFract="0.83984997"
                           z3="4.09922"
                           zFract="0.49540235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15659"
                           xFract="0.01771534"
                           y3="5.70919"
                           yFract="0.64589198"
                           z3="5.59137"
                           zFract="0.67573291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36741"
                           xFract="0.1546978"
                           y3="7.20494"
                           yFract="0.81510914"
                           z3="6.91245"
                           zFract="0.83538917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.54419"
                           xFract="0.28782926"
                           y3="0.18713"
                           yFract="0.02117039"
                           z3="8.24717"
                           zFract="0.99669387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54236"
                           xFract="0.51388619"
                           y3="1.29216"
                           yFract="0.14618462"
                           z3="1.40388"
                           zFract="0.16966288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8577"
                           xFract="0.32329726"
                           y3="0.12271"
                           yFract="0.01388243"
                           z3="2.93094"
                           zFract="0.35421241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.87597"
                           xFract="0.55162815"
                           y3="1.27995"
                           yFract="0.14480328"
                           z3="3.97642"
                           zFract="0.48056163"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70789"
                           xFract="0.30634896"
                           y3="0.18506"
                           yFract="0.0209362"
                           z3="5.54806"
                           zFract="0.67049877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60682"
                           xFract="0.52117867"
                           y3="1.24746"
                           yFract="0.14112762"
                           z3="7.02308"
                           zFract="0.84875912"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05502"
                           xFract="0.34562047"
                           y3="2.68919"
                           yFract="0.30423339"
                           z3="0.00537"
                           zFract="0.00064898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37378"
                           xFract="0.4948144"
                           y3="4.1818"
                           yFract="0.47309532"
                           z3="1.35496"
                           zFract="0.16375076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07131"
                           xFract="0.34746339"
                           y3="2.49226"
                           yFract="0.28195431"
                           z3="2.83835"
                           zFract="0.34302264"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44977"
                           xFract="0.5034113"
                           y3="4.4867"
                           yFract="0.50758926"
                           z3="4.21171"
                           zFract="0.50899709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10851"
                           xFract="0.3516719"
                           y3="2.51704"
                           yFract="0.28475772"
                           z3="5.38561"
                           zFract="0.65086623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32247"
                           xFract="0.4890096"
                           y3="4.32614"
                           yFract="0.48942479"
                           z3="6.77083"
                           zFract="0.81827399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87058"
                           xFract="0.3247544"
                           y3="5.86379"
                           yFract="0.66338218"
                           z3="0.17912"
                           zFract="0.02164716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23365"
                           xFract="0.47896121"
                           y3="7.61671"
                           yFract="0.86169349"
                           z3="1.26776"
                           zFract="0.15321239"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92962"
                           xFract="0.33143372"
                           y3="5.96036"
                           yFract="0.67430734"
                           z3="2.62797"
                           zFract="0.31759762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25829"
                           xFract="0.48174879"
                           y3="7.55853"
                           yFract="0.85511148"
                           z3="4.12613"
                           zFract="0.4986545"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90351"
                           xFract="0.32847984"
                           y3="6.17761"
                           yFract="0.69888526"
                           z3="5.46018"
                           zFract="0.65987823"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.14072"
                           xFract="0.46844786"
                           y3="7.71242"
                           yFract="0.87252136"
                           z3="6.83096"
                           zFract="0.82554088"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2396"
                           xFract="0.70589831"
                           y3="8.6747"
                           yFract="0.981386"
                           z3="8.26545"
                           zFract="0.99890306"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37786"
                           xFract="0.83467192"
                           y3="1.42835"
                           yFract="0.16159207"
                           z3="1.34846"
                           zFract="0.16296521"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20913"
                           xFract="0.70245118"
                           y3="8.5445"
                           yFract="0.96665622"
                           z3="2.73059"
                           zFract="0.32999954"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37365"
                           xFract="0.83419563"
                           y3="1.39972"
                           yFract="0.1583531"
                           z3="4.03623"
                           zFract="0.48778983"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15245"
                           xFract="0.69603886"
                           y3="8.75086"
                           yFract="0.99000213"
                           z3="5.57784"
                           zFract="0.67409777"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45554"
                           xFract="0.84346001"
                           y3="1.58305"
                           yFract="0.17909358"
                           z3="6.74757"
                           zFract="0.81546296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04519"
                           xFract="0.68390432"
                           y3="2.86864"
                           yFract="0.32453493"
                           z3="0.00109"
                           zFract="0.00013173"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.17378"
                           xFract="0.81158395"
                           y3="4.53185"
                           yFract="0.51269717"
                           z3="1.31224"
                           zFract="0.15858792"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92231"
                           xFract="0.67000266"
                           y3="2.95584"
                           yFract="0.33440004"
                           z3="2.78686"
                           zFract="0.33679993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.0281"
                           xFract="0.79510288"
                           y3="4.84929"
                           yFract="0.54860979"
                           z3="4.13531"
                           zFract="0.49976393"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89096"
                           xFract="0.66645598"
                           y3="2.91958"
                           yFract="0.33029787"
                           z3="5.3788"
                           zFract="0.65004322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.15061"
                           xFract="0.80896268"
                           y3="4.70442"
                           yFract="0.53222036"
                           z3="6.78907"
                           zFract="0.82047835"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75932"
                           xFract="0.65156328"
                           y3="6.16987"
                           yFract="0.69800962"
                           z3="0.07845"
                           zFract="0.0094809"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62297"
                           xFract="0.8624017"
                           y3="7.15189"
                           yFract="0.80910749"
                           z3="1.4112"
                           zFract="0.17054752"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70504"
                           xFract="0.64542248"
                           y3="6.19643"
                           yFract="0.7010144"
                           z3="2.5638"
                           zFract="0.3098425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65358"
                           xFract="0.86586467"
                           y3="7.30333"
                           yFract="0.82624019"
                           z3="4.26933"
                           zFract="0.51596063"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58534"
                           xFract="0.63188058"
                           y3="6.13975"
                           yFract="0.69460208"
                           z3="5.59857"
                           zFract="0.67660305"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.71834"
                           xFract="0.8731911"
                           y3="7.22972"
                           yFract="0.81791255"
                           z3="6.83766"
                           zFract="0.82635059"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;s2;s2s7;;s4s8;s9;s6s10;s7s8;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s2s8s20;s25;s2s4s8s10s20s21s22s26;;s4s6s10s12s22s23s24s27s28;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s30s34;s35;;s9;s3s32s34;s9s11s22s38;s34s36;s11;s20s26s38;s9s43;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s46s47;s32s44;s3s39s44s49;s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s35s36s41s46s48;s37s41s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04897"
                           xFract="0.00554007"
                           y3="8.77413"
                           yFract="0.99263471"
                           z3="0.12718"
                           zFract="0.01537006"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36149"
                           xFract="0.15402806"
                           y3="1.56372"
                           yFract="0.17690674"
                           z3="1.53559"
                           zFract="0.1855804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79468"
                           xFract="0.99495957"
                           y3="8.77228"
                           yFract="0.99242542"
                           z3="2.70672"
                           zFract="0.32711478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28057"
                           xFract="0.14487342"
                           y3="1.76618"
                           yFract="0.19981144"
                           z3="4.24393"
                           zFract="0.51289097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01045"
                           xFract="0.00118223"
                           y3="0.07543"
                           yFract="0.00853355"
                           z3="5.45308"
                           zFract="0.65902017"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20164"
                           xFract="0.13594391"
                           y3="1.71466"
                           yFract="0.19398288"
                           z3="6.75313"
                           zFract="0.8161349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83455"
                           xFract="0.99947015"
                           y3="3.18748"
                           yFract="0.36060593"
                           z3="0.10261"
                           zFract="0.01240071"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63527"
                           xFract="0.18500134"
                           y3="4.11683"
                           yFract="0.46574513"
                           z3="1.5502"
                           zFract="0.18734606"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57555"
                           xFract="0.97016896"
                           y3="3.19195"
                           yFract="0.36111163"
                           z3="2.83582"
                           zFract="0.34271688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76174"
                           xFract="0.19930914"
                           y3="4.15444"
                           yFract="0.47000003"
                           z3="4.14924"
                           zFract="0.50144741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.49341"
                           xFract="0.9608763"
                           y3="3.27877"
                           yFract="0.37093375"
                           z3="5.43994"
                           zFract="0.65743217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77271"
                           xFract="0.20055019"
                           y3="4.19304"
                           yFract="0.47436692"
                           z3="6.63587"
                           zFract="0.8019637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1454"
                           xFract="0.01644939"
                           y3="5.72821"
                           yFract="0.64804375"
                           z3="0.0697"
                           zFract="0.00842344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.46624"
                           xFract="0.16587864"
                           y3="7.28264"
                           yFract="0.82389949"
                           z3="1.49742"
                           zFract="0.18096745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10189"
                           xFract="0.01152702"
                           y3="5.58999"
                           yFract="0.63240664"
                           z3="2.98224"
                           zFract="0.36041216"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32704"
                           xFract="0.15013066"
                           y3="7.43384"
                           yFract="0.84100505"
                           z3="4.08697"
                           zFract="0.49392191"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16254"
                           xFract="0.01838847"
                           y3="5.71988"
                           yFract="0.64710136"
                           z3="5.59325"
                           zFract="0.67596011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3775"
                           xFract="0.1558393"
                           y3="7.21088"
                           yFract="0.81578114"
                           z3="6.91166"
                           zFract="0.8352937"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.53929"
                           xFract="0.28727491"
                           y3="0.17877"
                           yFract="0.0202246"
                           z3="8.2464"
                           zFract="0.99660081"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55181"
                           xFract="0.51495528"
                           y3="1.29936"
                           yFract="0.14699917"
                           z3="1.40865"
                           zFract="0.17023934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86558"
                           xFract="0.32418874"
                           y3="0.12222"
                           yFract="0.01382699"
                           z3="2.92742"
                           zFract="0.353787"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8676"
                           xFract="0.55068123"
                           y3="1.27742"
                           yFract="0.14451706"
                           z3="3.97488"
                           zFract="0.48037551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70199"
                           xFract="0.30568148"
                           y3="0.17865"
                           yFract="0.02021103"
                           z3="5.5587"
                           zFract="0.67178465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60431"
                           xFract="0.52089471"
                           y3="1.25937"
                           yFract="0.14247502"
                           z3="7.01113"
                           zFract="0.84731493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03228"
                           xFract="0.34304784"
                           y3="2.67644"
                           yFract="0.30279096"
                           z3="0.02347"
                           zFract="0.00283642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37334"
                           xFract="0.49476462"
                           y3="4.17244"
                           yFract="0.4720364"
                           z3="1.35734"
                           zFract="0.16403839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06106"
                           xFract="0.34630378"
                           y3="2.49698"
                           yFract="0.28248829"
                           z3="2.81667"
                           zFract="0.34040255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46027"
                           xFract="0.50459918"
                           y3="4.49256"
                           yFract="0.50825221"
                           z3="4.21031"
                           zFract="0.5088279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10841"
                           xFract="0.35166058"
                           y3="2.51859"
                           yFract="0.28493308"
                           z3="5.38856"
                           zFract="0.65122275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3203"
                           xFract="0.4887641"
                           y3="4.32689"
                           yFract="0.48950964"
                           z3="6.75982"
                           zFract="0.81694341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86825"
                           xFract="0.32449081"
                           y3="5.85777"
                           yFract="0.66270113"
                           z3="0.17584"
                           zFract="0.02125076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24505"
                           xFract="0.48025092"
                           y3="7.62107"
                           yFract="0.86218675"
                           z3="1.26665"
                           zFract="0.15307824"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92793"
                           xFract="0.33124252"
                           y3="5.96503"
                           yFract="0.67483566"
                           z3="2.6365"
                           zFract="0.3186285"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25015"
                           xFract="0.48082789"
                           y3="7.55434"
                           yFract="0.85463745"
                           z3="4.13248"
                           zFract="0.49942192"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89749"
                           xFract="0.32779878"
                           y3="6.17529"
                           yFract="0.69862279"
                           z3="5.48561"
                           zFract="0.66295152"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.14611"
                           xFract="0.46905764"
                           y3="7.7065"
                           yFract="0.87185161"
                           z3="6.82852"
                           zFract="0.82524599"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24493"
                           xFract="0.7065013"
                           y3="8.6896"
                           yFract="0.98307167"
                           z3="8.2644"
                           zFract="0.99877616"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37557"
                           xFract="0.83441285"
                           y3="1.41766"
                           yFract="0.16038268"
                           z3="1.34713"
                           zFract="0.16280448"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.20665"
                           xFract="0.70217061"
                           y3="8.54901"
                           yFract="0.96716644"
                           z3="2.73644"
                           zFract="0.33070653"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36934"
                           xFract="0.83370804"
                           y3="1.3926"
                           yFract="0.1575476"
                           z3="4.03953"
                           zFract="0.48818865"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15148"
                           xFract="0.69592912"
                           y3="8.75172"
                           yFract="0.99009942"
                           z3="5.58027"
                           zFract="0.67439144"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46131"
                           xFract="0.84411278"
                           y3="1.58193"
                           yFract="0.17896688"
                           z3="6.73224"
                           zFract="0.81361028"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04015"
                           xFract="0.68333414"
                           y3="2.87764"
                           yFract="0.32555311"
                           z3="8.27121"
                           zFract="0.99959917"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.17919"
                           xFract="0.81219599"
                           y3="4.53482"
                           yFract="0.51303317"
                           z3="1.31433"
                           zFract="0.15884051"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91944"
                           xFract="0.66967798"
                           y3="2.94784"
                           yFract="0.33349498"
                           z3="2.79825"
                           zFract="0.33817644"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.04721"
                           xFract="0.79726483"
                           y3="4.85927"
                           yFract="0.54973884"
                           z3="4.14236"
                           zFract="0.50061595"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89121"
                           xFract="0.66648426"
                           y3="2.91465"
                           yFract="0.32974013"
                           z3="5.36355"
                           zFract="0.64820022"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.16566"
                           xFract="0.81066531"
                           y3="4.70071"
                           yFract="0.53180064"
                           z3="6.77227"
                           zFract="0.81844802"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75942"
                           xFract="0.6515746"
                           y3="6.18092"
                           yFract="0.69925973"
                           z3="0.06666"
                           zFract="0.00805605"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60765"
                           xFract="0.86066852"
                           y3="7.15068"
                           yFract="0.8089706"
                           z3="1.41508"
                           zFract="0.17101643"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71335"
                           xFract="0.64636261"
                           y3="6.20615"
                           yFract="0.70211405"
                           z3="2.5627"
                           zFract="0.30970956"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.64713"
                           xFract="0.86513497"
                           y3="7.32017"
                           yFract="0.82814534"
                           z3="4.29374"
                           zFract="0.51891065"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58864"
                           xFract="0.63225392"
                           y3="6.1282"
                           yFract="0.69329541"
                           z3="5.59145"
                           zFract="0.67574258"/>
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                           id="a54"
                           x3="7.69855"
                           xFract="0.87095222"
                           y3="7.24134"
                           yFract="0.81922714"
                           z3="6.82536"
                           zFract="0.8248641"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;;s4s8;s9;s6s10;s8;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s6s21;s19s23;s2s8s20;s25;s2s4s8s10s20s21s22s26;;s4s6s10s12s22s23s24s27s28;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s18s28s30s34;s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11;s24s42;s7s9;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s32s44;s3s39s44s49;s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s36s41s46s48;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04791"
                           xFract="0.00542015"
                           y3="8.76756"
                           yFract="0.99189143"
                           z3="0.13168"
                           zFract="0.0159139"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36681"
                           xFract="0.15462992"
                           y3="1.56526"
                           yFract="0.17708097"
                           z3="1.5305"
                           zFract="0.18496526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79344"
                           xFract="0.99481929"
                           y3="8.76038"
                           yFract="0.99107915"
                           z3="2.6906"
                           zFract="0.32516664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29338"
                           xFract="0.14632264"
                           y3="1.75749"
                           yFract="0.19882833"
                           z3="4.24379"
                           zFract="0.51287405"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01778"
                           xFract="0.00201149"
                           y3="0.07102"
                           yFract="0.00803463"
                           z3="5.4578"
                           zFract="0.6595906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20973"
                           xFract="0.13685915"
                           y3="1.71461"
                           yFract="0.19397723"
                           z3="6.76341"
                           zFract="0.81737727"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82659"
                           xFract="0.99856962"
                           y3="3.18664"
                           yFract="0.3605109"
                           z3="0.11565"
                           zFract="0.01397663"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63845"
                           xFract="0.18536109"
                           y3="4.11462"
                           yFract="0.46549511"
                           z3="1.54303"
                           zFract="0.18647955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5793"
                           xFract="0.97059321"
                           y3="3.17233"
                           yFract="0.35889198"
                           z3="2.83102"
                           zFract="0.34213679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75286"
                           xFract="0.19830452"
                           y3="4.15469"
                           yFract="0.47002831"
                           z3="4.15099"
                           zFract="0.50165891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.49686"
                           xFract="0.96126661"
                           y3="3.27409"
                           yFract="0.37040429"
                           z3="5.42903"
                           zFract="0.65611366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77614"
                           xFract="0.20093824"
                           y3="4.19049"
                           yFract="0.47407844"
                           z3="6.65792"
                           zFract="0.8046285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12097"
                           xFract="0.01368558"
                           y3="5.73868"
                           yFract="0.64922824"
                           z3="0.0643"
                           zFract="0.00777084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47639"
                           xFract="0.16702693"
                           y3="7.28784"
                           yFract="0.82448778"
                           z3="1.50465"
                           zFract="0.18184122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09688"
                           xFract="0.01096023"
                           y3="5.58364"
                           yFract="0.63168826"
                           z3="2.9822"
                           zFract="0.36040732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32972"
                           xFract="0.15043386"
                           y3="7.44334"
                           yFract="0.8420798"
                           z3="4.07502"
                           zFract="0.49247772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16909"
                           xFract="0.01912949"
                           y3="5.72974"
                           yFract="0.64821684"
                           z3="5.59386"
                           zFract="0.67603383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38811"
                           xFract="0.15703963"
                           y3="7.21834"
                           yFract="0.81662511"
                           z3="6.91156"
                           zFract="0.83528161"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.53521"
                           xFract="0.28681333"
                           y3="0.17019"
                           yFract="0.01925393"
                           z3="8.24544"
                           zFract="0.99648479"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56204"
                           xFract="0.51611262"
                           y3="1.30611"
                           yFract="0.14776281"
                           z3="1.41277"
                           zFract="0.17073726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87267"
                           xFract="0.32499085"
                           y3="0.12165"
                           yFract="0.01376251"
                           z3="2.92317"
                           zFract="0.35327338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8576"
                           xFract="0.54954991"
                           y3="1.27378"
                           yFract="0.14410526"
                           z3="3.97422"
                           zFract="0.48029575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69583"
                           xFract="0.30498459"
                           y3="0.17172"
                           yFract="0.01942702"
                           z3="5.56883"
                           zFract="0.67300889"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60182"
                           xFract="0.52061301"
                           y3="1.27178"
                           yFract="0.14387899"
                           z3="6.99895"
                           zFract="0.84584294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00918"
                           xFract="0.3404345"
                           y3="2.6640"
                           yFract="0.3013836"
                           z3="0.04098"
                           zFract="0.00495255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37307"
                           xFract="0.49473407"
                           y3="4.16408"
                           yFract="0.47109062"
                           z3="1.35989"
                           zFract="0.16434656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05197"
                           xFract="0.34527541"
                           y3="2.50372"
                           yFract="0.2832508"
                           z3="2.79538"
                           zFract="0.3378296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46983"
                           xFract="0.50568072"
                           y3="4.49842"
                           yFract="0.50891517"
                           z3="4.20797"
                           zFract="0.5085451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11041"
                           xFract="0.35188685"
                           y3="2.52128"
                           yFract="0.2852374"
                           z3="5.39223"
                           zFract="0.65166628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31832"
                           xFract="0.4885401"
                           y3="4.32776"
                           yFract="0.48960806"
                           z3="6.74964"
                           zFract="0.81571312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86647"
                           xFract="0.32428943"
                           y3="5.85112"
                           yFract="0.6619488"
                           z3="0.17117"
                           zFract="0.02068638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.25599"
                           xFract="0.48148858"
                           y3="7.6261"
                           yFract="0.8627558"
                           z3="1.26557"
                           zFract="0.15294772"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92731"
                           xFract="0.33117238"
                           y3="5.96873"
                           yFract="0.67525425"
                           z3="2.64659"
                           zFract="0.3198479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24307"
                           xFract="0.48002692"
                           y3="7.55022"
                           yFract="0.85417135"
                           z3="4.13876"
                           zFract="0.50018088"/>
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                           id="a35"
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                           xFract="0.32713923"
                           y3="6.17111"
                           yFract="0.6981499"
                           z3="5.51059"
                           zFract="0.66597042"/>
                     <atom elementType="Cu"
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                           x3="4.15242"
                           xFract="0.4697715"
                           y3="7.69976"
                           yFract="0.87108911"
                           z3="6.82746"
                           zFract="0.82511789"/>
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                           xFract="0.70701832"
                           y3="8.70426"
                           yFract="0.98473018"
                           z3="8.26288"
                           zFract="0.99859247"/>
                     <atom elementType="Cu"
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                           xFract="0.834216"
                           y3="1.40793"
                           yFract="0.15928191"
                           z3="1.34639"
                           zFract="0.16271505"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.70179049"
                           y3="8.55397"
                           yFract="0.96772757"
                           z3="2.74198"
                           zFract="0.33137605"/>
                     <atom elementType="Cu"
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                           x3="7.36552"
                           xFract="0.83327587"
                           y3="1.38604"
                           yFract="0.15680545"
                           z3="4.04309"
                           zFract="0.48861889"/>
                     <atom elementType="Cu"
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                           x3="6.14976"
                           xFract="0.69573453"
                           y3="8.7520"
                           yFract="0.9901311"
                           z3="5.5828"
                           zFract="0.6746972"/>
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                           x3="7.46701"
                           xFract="0.84475764"
                           y3="1.58056"
                           yFract="0.17881188"
                           z3="6.71829"
                           zFract="0.81192439"/>
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                           xFract="0.6826791"
                           y3="2.8870"
                           yFract="0.32661203"
                           z3="8.26617"
                           zFract="0.99899007"/>
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                           id="a44"
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                           xFract="0.81278993"
                           y3="4.53841"
                           yFract="0.51343932"
                           z3="1.31681"
                           zFract="0.15914022"/>
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                           x3="5.91711"
                           xFract="0.66941438"
                           y3="2.94082"
                           yFract="0.33270079"
                           z3="2.80887"
                           zFract="0.3394599"/>
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                           xFract="0.79936909"
                           y3="4.86829"
                           yFract="0.55075929"
                           z3="4.14946"
                           zFract="0.501474"/>
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                           id="a47"
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                           xFract="0.66653064"
                           y3="2.91003"
                           yFract="0.32921746"
                           z3="5.34935"
                           zFract="0.64648411"/>
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                           id="a48"
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                           xFract="0.8122865"
                           y3="4.69662"
                           yFract="0.53133793"
                           z3="6.75687"
                           zFract="0.81658689"/>
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                           xFract="0.65154405"
                           y3="6.19123"
                           yFract="0.70042612"
                           z3="0.05373"
                           zFract="0.00649342"/>
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                           xFract="0.85896588"
                           y3="7.14884"
                           yFract="0.80876243"
                           z3="1.41873"
                           zFract="0.17145754"/>
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                           xFract="0.64723146"
                           y3="6.21451"
                           yFract="0.70305983"
                           z3="2.56242"
                           zFract="0.30967572"/>
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                           xFract="0.8642729"
                           y3="7.33572"
                           yFract="0.82990454"
                           z3="4.31733"
                           zFract="0.52176157"/>
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                           id="a53"
                           x3="5.59227"
                           xFract="0.63266459"
                           y3="6.11739"
                           yFract="0.69207245"
                           z3="5.58474"
                           zFract="0.67493166"/>
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                           x3="7.6776"
                           xFract="0.8685821"
                           y3="7.25296"
                           yFract="0.82054174"
                           z3="6.81391"
                           zFract="0.82348033"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.88">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="0.04681"
                           xFract="0.00529571"
                           y3="8.76156"
                           yFract="0.99121264"
                           z3="0.13517"
                           zFract="0.01633568"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37066"
                           xFract="0.15506548"
                           y3="1.5668"
                           yFract="0.17725519"
                           z3="1.5251"
                           zFract="0.18431266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79248"
                           xFract="0.99471068"
                           y3="8.74954"
                           yFract="0.9898528"
                           z3="2.67485"
                           zFract="0.3232632"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30448"
                           xFract="0.14757841"
                           y3="1.74763"
                           yFract="0.19771284"
                           z3="4.24247"
                           zFract="0.51271452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02581"
                           xFract="0.00291994"
                           y3="0.0669"
                           yFract="0.00756853"
                           z3="5.46328"
                           zFract="0.66025287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21762"
                           xFract="0.13775176"
                           y3="1.71478"
                           yFract="0.19399646"
                           z3="6.77464"
                           zFract="0.81873444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81801"
                           xFract="0.99759894"
                           y3="3.18522"
                           yFract="0.36035025"
                           z3="0.12772"
                           zFract="0.01543532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64205"
                           xFract="0.18576837"
                           y3="4.11324"
                           yFract="0.46533899"
                           z3="1.5359"
                           zFract="0.18561787"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58299"
                           xFract="0.97101067"
                           y3="3.15219"
                           yFract="0.3566135"
                           z3="2.82609"
                           zFract="0.34154099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7441"
                           xFract="0.19731349"
                           y3="4.15599"
                           yFract="0.47017538"
                           z3="4.15265"
                           zFract="0.50185952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.50126"
                           xFract="0.96176439"
                           y3="3.26916"
                           yFract="0.36984655"
                           z3="5.4175"
                           zFract="0.65472023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77929"
                           xFract="0.2012946"
                           y3="4.18827"
                           yFract="0.47382728"
                           z3="6.68094"
                           zFract="0.80741053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09715"
                           xFract="0.01099077"
                           y3="5.74822"
                           yFract="0.65030752"
                           z3="0.05865"
                           zFract="0.00708802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.48576"
                           xFract="0.16808697"
                           y3="7.29382"
                           yFract="0.82516431"
                           z3="1.5113"
                           zFract="0.18264489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0927"
                           xFract="0.01048733"
                           y3="5.57816"
                           yFract="0.63106829"
                           z3="2.98104"
                           zFract="0.36026713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33337"
                           xFract="0.15084679"
                           y3="7.45204"
                           yFract="0.84306405"
                           z3="4.0635"
                           zFract="0.49108549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17631"
                           xFract="0.0199463"
                           y3="5.7388"
                           yFract="0.64924181"
                           z3="5.59328"
                           zFract="0.67596374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3990"
                           xFract="0.15827164"
                           y3="7.22728"
                           yFract="0.81763651"
                           z3="6.91229"
                           zFract="0.83536984"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.53206"
                           xFract="0.28645696"
                           y3="0.1614"
                           yFract="0.0182595"
                           z3="8.24431"
                           zFract="0.99634823"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57303"
                           xFract="0.51735594"
                           y3="1.31237"
                           yFract="0.14847102"
                           z3="1.41617"
                           zFract="0.17114816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8790"
                           xFract="0.32570697"
                           y3="0.12107"
                           yFract="0.01369689"
                           z3="2.91816"
                           zFract="0.35266791"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.84592"
                           xFract="0.54822853"
                           y3="1.26902"
                           yFract="0.14356675"
                           z3="3.97451"
                           zFract="0.4803308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68948"
                           xFract="0.3042662"
                           y3="0.16433"
                           yFract="0.01859098"
                           z3="5.5784"
                           zFract="0.67416545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59932"
                           xFract="0.52033018"
                           y3="1.28461"
                           yFract="0.14533047"
                           z3="6.98662"
                           zFract="0.84435283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98598"
                           xFract="0.33780983"
                           y3="2.65193"
                           yFract="0.3000181"
                           z3="0.05776"
                           zFract="0.00698046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37297"
                           xFract="0.49472276"
                           y3="4.15677"
                           yFract="0.47026363"
                           z3="1.36258"
                           zFract="0.16467165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04416"
                           xFract="0.34439185"
                           y3="2.51247"
                           yFract="0.28424071"
                           z3="2.77469"
                           zFract="0.33532915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47837"
                           xFract="0.50664687"
                           y3="4.50427"
                           yFract="0.50957699"
                           z3="4.20462"
                           zFract="0.50814024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11447"
                           xFract="0.35234616"
                           y3="2.52512"
                           yFract="0.28567183"
                           z3="5.39655"
                           zFract="0.65218836"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.48833872"
                           y3="4.32866"
                           yFract="0.48970988"
                           z3="6.74036"
                           zFract="0.81459161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86526"
                           xFract="0.32415254"
                           y3="5.84393"
                           yFract="0.66113538"
                           z3="0.16522"
                           zFract="0.01996731"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.48266515"
                           y3="7.63174"
                           yFract="0.86339387"
                           z3="1.2645"
                           zFract="0.15281841"/>
                     <atom elementType="Cu"
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                           xFract="0.33122555"
                           y3="5.97141"
                           yFract="0.67555745"
                           z3="2.65813"
                           zFract="0.32124254"/>
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                           xFract="0.47934473"
                           y3="7.54611"
                           yFract="0.85370638"
                           z3="4.14503"
                           zFract="0.50093862"/>
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                           xFract="0.32650908"
                           y3="6.16504"
                           yFract="0.69746319"
                           z3="5.53491"
                           zFract="0.66890956"/>
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                           xFract="0.47059397"
                           y3="7.69232"
                           yFract="0.8702474"
                           z3="6.82783"
                           zFract="0.82516261"/>
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                           xFract="0.70743804"
                           y3="8.71862"
                           yFract="0.98635476"
                           z3="8.26081"
                           zFract="0.9983423"/>
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                           xFract="0.83407911"
                           y3="1.39933"
                           yFract="0.15830898"
                           z3="1.34628"
                           zFract="0.16270175"/>
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                           xFract="0.70131194"
                           y3="8.55936"
                           yFract="0.96833736"
                           z3="2.74723"
                           zFract="0.33201053"/>
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                           y3="1.37999"
                           yFract="0.156121"
                           z3="4.0469"
                           zFract="0.48907933"/>
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                           yFract="0.99011074"
                           z3="5.58545"
                           zFract="0.67501746"/>
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                           yFract="0.17863653"
                           z3="6.70582"
                           zFract="0.81041735"/>
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                           y3="2.89665"
                           yFract="0.32770375"
                           z3="8.26051"
                           zFract="0.99830604"/>
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                           y3="4.54261"
                           yFract="0.51391447"
                           z3="1.31973"
                           zFract="0.15949311"/>
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                           yFract="0.33202879"
                           z3="2.81861"
                           zFract="0.34063701"/>
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                           y3="4.87628"
                           yFract="0.55166322"
                           z3="4.15655"
                           zFract="0.50233085"/>
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                           xFract="0.66659513"
                           y3="2.90577"
                           yFract="0.32873552"
                           z3="5.33628"
                           zFract="0.64490456"/>
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                           xFract="0.81381717"
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                           yFract="0.53083336"
                           z3="6.74296"
                           zFract="0.81490583"/>
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                           yFract="0.70149861"
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                           zFract="0.17186482"/>
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                           yFract="0.70383931"
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                           yFract="0.83150196"
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                           zFract="0.52447955"/>
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                           y3="6.10745"
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                           zFract="0.67417874"/>
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                           y3="7.26446"
                           yFract="0.82184275"
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                     <atomArray count="54" elementType="Cu"/>
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               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.04566"
                           xFract="0.00516561"
                           y3="8.75609"
                           yFract="0.99059381"
                           z3="0.13761"
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                     <atom elementType="Cu"
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                           xFract="0.1553155"
                           y3="1.56816"
                           yFract="0.17740905"
                           z3="1.51943"
                           zFract="0.18362742"/>
                     <atom elementType="Cu"
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                           x3="8.79174"
                           xFract="0.99462697"
                           y3="8.73983"
                           yFract="0.98875428"
                           z3="2.6596"
                           zFract="0.3214202"/>
                     <atom elementType="Cu"
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                           x3="1.3139"
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                           y3="1.73664"
                           yFract="0.19646952"
                           z3="4.24002"
                           zFract="0.51241843"/>
                     <atom elementType="Cu"
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                           x3="0.03462"
                           xFract="0.00391663"
                           y3="0.06315"
                           yFract="0.00714428"
                           z3="5.46954"
                           zFract="0.66100941"/>
                     <atom elementType="Cu"
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                           x3="1.2252"
                           xFract="0.1386093"
                           y3="1.71515"
                           yFract="0.19403832"
                           z3="6.7867"
                           zFract="0.82019193"/>
                     <atom elementType="Cu"
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                           x3="8.8088"
                           xFract="0.996557"
                           y3="3.18321"
                           yFract="0.36012285"
                           z3="0.13875"
                           zFract="0.01676833"/>
                     <atom elementType="Cu"
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                           x3="1.64594"
                           xFract="0.18620845"
                           y3="4.11283"
                           yFract="0.46529261"
                           z3="1.52889"
                           zFract="0.18477069"/>
                     <atom elementType="Cu"
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                           x3="8.58659"
                           xFract="0.97141794"
                           y3="3.13162"
                           yFract="0.35428638"
                           z3="2.82105"
                           zFract="0.34093189"/>
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                           x3="1.73552"
                           xFract="0.19634282"
                           y3="4.15829"
                           yFract="0.47043559"
                           z3="4.15425"
                           zFract="0.50205289"/>
                     <atom elementType="Cu"
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                           x3="8.50667"
                           xFract="0.96237643"
                           y3="3.26396"
                           yFract="0.36925826"
                           z3="5.40536"
                           zFract="0.65325308"/>
                     <atom elementType="Cu"
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                           xFract="0.20160685"
                           y3="4.18637"
                           yFract="0.47361233"
                           z3="6.70484"
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                     <atom elementType="Cu"
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                           xFract="0.00838082"
                           y3="5.75689"
                           yFract="0.65128837"
                           z3="0.05271"
                           zFract="0.00637015"/>
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                           xFract="0.16906104"
                           y3="7.30045"
                           yFract="0.82591437"
                           z3="1.51725"
                           zFract="0.18336396"/>
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                           xFract="0.01012192"
                           y3="5.57363"
                           yFract="0.63055581"
                           z3="2.97871"
                           zFract="0.35998555"/>
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                           y3="7.45985"
                           yFract="0.84394761"
                           z3="4.0525"
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                           y3="5.74709"
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                           zFract="0.67575708"/>
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                           y3="7.23763"
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                           zFract="0.83557166"/>
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                           yFract="0.01724358"
                           z3="8.24305"
                           zFract="0.99619595"/>
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                           xFract="0.51867959"
                           y3="1.31815"
                           yFract="0.14912492"
                           z3="1.4188"
                           zFract="0.171466"/>
                     <atom elementType="Cu"
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                           y3="0.12052"
                           yFract="0.01363467"
                           z3="2.9124"
                           zFract="0.35197179"/>
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                           xFract="0.54671596"
                           y3="1.26318"
                           yFract="0.14290606"
                           z3="3.97575"
                           zFract="0.48048066"/>
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                           x3="2.68302"
                           xFract="0.30353537"
                           y3="0.15655"
                           yFract="0.01771081"
                           z3="5.58739"
                           zFract="0.67525192"/>
                     <atom elementType="Cu"
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                           xFract="0.52004735"
                           y3="1.29779"
                           yFract="0.14682155"
                           z3="6.97425"
                           zFract="0.84285788"/>
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                           y3="2.64028"
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                           z3="0.0737"
                           zFract="0.00890685"/>
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                           xFract="0.49472955"
                           y3="4.15057"
                           yFract="0.46956221"
                           z3="1.36539"
                           zFract="0.16501125"/>
                     <atom elementType="Cu"
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                           xFract="0.34366102"
                           y3="2.52316"
                           yFract="0.28545009"
                           z3="2.75482"
                           zFract="0.3329278"/>
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                           xFract="0.50749197"
                           y3="4.51008"
                           yFract="0.51023429"
                           z3="4.20023"
                           zFract="0.5076097"/>
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                           xFract="0.35302495"
                           y3="2.5301"
                           yFract="0.28623523"
                           z3="5.4014"
                           zFract="0.6527745"/>
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                           xFract="0.48816111"
                           y3="4.32955"
                           yFract="0.48981057"
                           z3="6.73203"
                           zFract="0.8135849"/>
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                           xFract="0.3240824"
                           y3="5.83628"
                           yFract="0.66026992"
                           z3="0.1581"
                           zFract="0.01910683"/>
                     <atom elementType="Cu"
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                           xFract="0.48377498"
                           y3="7.63793"
                           yFract="0.86409415"
                           z3="1.26342"
                           zFract="0.15268789"/>
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                           y3="5.9730"
                           yFract="0.67573732"
                           z3="2.6710"
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                           y3="7.54199"
                           yFract="0.85324027"
                           z3="4.15135"
                           zFract="0.50170241"/>
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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;;s4s8;s9;s6s10;;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19s21;s19s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s27s28;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s12s16s18s28s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s42;s7s9;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s32s44;s3s39s44s49;s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s36s46s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04445"
                           xFract="0.00502872"
                           y3="8.75111"
                           yFract="0.99003041"
                           z3="0.13893"
                           zFract="0.01679008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37326"
                           xFract="0.15535962"
                           y3="1.56918"
                           yFract="0.17752444"
                           z3="1.51354"
                           zFract="0.1829156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79114"
                           xFract="0.99455909"
                           y3="8.73131"
                           yFract="0.9877904"
                           z3="2.64501"
                           zFract="0.31965695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32173"
                           xFract="0.14952993"
                           y3="1.72456"
                           yFract="0.19510289"
                           z3="4.23647"
                           zFract="0.51198941"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04427"
                           xFract="0.00500835"
                           y3="0.05985"
                           yFract="0.00677095"
                           z3="5.47659"
                           zFract="0.66186142"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2324"
                           xFract="0.13942385"
                           y3="1.71574"
                           yFract="0.19410507"
                           z3="6.79951"
                           zFract="0.82174005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79898"
                           xFract="0.99544604"
                           y3="3.18061"
                           yFract="0.35982871"
                           z3="0.14869"
                           zFract="0.01796961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65003"
                           xFract="0.18667116"
                           y3="4.11355"
                           yFract="0.46537406"
                           z3="1.52202"
                           zFract="0.18394043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59014"
                           xFract="0.97181956"
                           y3="3.11075"
                           yFract="0.35192531"
                           z3="2.81588"
                           zFract="0.34030708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72716"
                           xFract="0.19539703"
                           y3="4.1615"
                           yFract="0.47079874"
                           z3="4.15585"
                           zFract="0.50224625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.51316"
                           xFract="0.96311066"
                           y3="3.25847"
                           yFract="0.36863717"
                           z3="5.39265"
                           zFract="0.65171704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78432"
                           xFract="0.20186366"
                           y3="4.18479"
                           yFract="0.47343358"
                           z3="6.72948"
                           zFract="0.81327673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05189"
                           xFract="0.00587042"
                           y3="5.76478"
                           yFract="0.65218098"
                           z3="0.04644"
                           zFract="0.00561241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50224"
                           xFract="0.16995139"
                           y3="7.30756"
                           yFract="0.82671874"
                           z3="1.52239"
                           zFract="0.18398515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08727"
                           xFract="0.00987303"
                           y3="5.57012"
                           yFract="0.63015871"
                           z3="2.97514"
                           zFract="0.3595541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3435"
                           xFract="0.15199282"
                           y3="7.46669"
                           yFract="0.84472143"
                           z3="4.04212"
                           zFract="0.48850166"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1929"
                           xFract="0.02182316"
                           y3="5.75465"
                           yFract="0.65103496"
                           z3="5.58883"
                           zFract="0.67542594"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42059"
                           xFract="0.16071416"
                           y3="7.24932"
                           yFract="0.82012994"
                           z3="6.91665"
                           zFract="0.83589675"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.52889"
                           xFract="0.28609834"
                           y3="0.14328"
                           yFract="0.01620955"
                           z3="8.2417"
                           zFract="0.9960328"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59712"
                           xFract="0.52008129"
                           y3="1.32346"
                           yFract="0.14972565"
                           z3="1.42062"
                           zFract="0.17168595"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88946"
                           xFract="0.32689033"
                           y3="0.12008"
                           yFract="0.01358489"
                           z3="2.90588"
                           zFract="0.35118383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.81749"
                           xFract="0.54501219"
                           y3="1.25632"
                           yFract="0.14212997"
                           z3="3.97798"
                           zFract="0.48075016"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67653"
                           xFract="0.30280114"
                           y3="0.14848"
                           yFract="0.01679784"
                           z3="5.59576"
                           zFract="0.67626345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59427"
                           xFract="0.51975887"
                           y3="1.31124"
                           yFract="0.14834318"
                           z3="6.9619"
                           zFract="0.84136535"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94035"
                           xFract="0.33264762"
                           y3="2.62911"
                           yFract="0.29743642"
                           z3="0.0887"
                           zFract="0.01071965"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37326"
                           xFract="0.49475557"
                           y3="4.14552"
                           yFract="0.46899089"
                           z3="1.36829"
                           zFract="0.16536172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03265"
                           xFract="0.3430897"
                           y3="2.5357"
                           yFract="0.28686877"
                           z3="2.7360"
                           zFract="0.33065335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4922"
                           xFract="0.50821149"
                           y3="4.51584"
                           yFract="0.51088593"
                           z3="4.19477"
                           zFract="0.50694984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12823"
                           xFract="0.35390286"
                           y3="2.53618"
                           yFract="0.28692307"
                           z3="5.40669"
                           zFract="0.65341381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31362"
                           xFract="0.48800838"
                           y3="4.33037"
                           yFract="0.48990334"
                           z3="6.7247"
                           zFract="0.81269905"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86464"
                           xFract="0.3240824"
                           y3="5.82827"
                           yFract="0.65936373"
                           z3="0.14997"
                           zFract="0.0181243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.28537"
                           xFract="0.4848124"
                           y3="7.64462"
                           yFract="0.86485101"
                           z3="1.26232"
                           zFract="0.15255495"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93202"
                           xFract="0.33170523"
                           y3="5.97349"
                           yFract="0.67579276"
                           z3="2.68508"
                           zFract="0.32449953"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22798"
                           xFract="0.47831975"
                           y3="7.53782"
                           yFract="0.85276851"
                           z3="4.15774"
                           zFract="0.50247466"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87603"
                           xFract="0.32537097"
                           y3="6.14711"
                           yFract="0.69543473"
                           z3="5.58075"
                           zFract="0.67444945"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17714"
                           xFract="0.47256812"
                           y3="7.67582"
                           yFract="0.86838073"
                           z3="6.83287"
                           zFract="0.8257717"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25771"
                           xFract="0.70794713"
                           y3="8.74621"
                           yFract="0.98947607"
                           z3="8.2548"
                           zFract="0.99761597"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37167"
                           xFract="0.83397163"
                           y3="1.38607"
                           yFract="0.15680885"
                           z3="1.34795"
                           zFract="0.16290358"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1880"
                           xFract="0.7000607"
                           y3="8.57124"
                           yFract="0.96968136"
                           z3="2.75687"
                           zFract="0.33317555"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35803"
                           xFract="0.83242851"
                           y3="1.36911"
                           yFract="0.15489013"
                           z3="4.05511"
                           zFract="0.49007154"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13863"
                           xFract="0.69447537"
                           y3="8.7505"
                           yFract="0.9899614"
                           z3="5.59106"
                           zFract="0.67569545"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48328"
                           xFract="0.84659829"
                           y3="1.57566"
                           yFract="0.17825754"
                           z3="6.68564"
                           zFract="0.80797854"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01378"
                           xFract="0.68035085"
                           y3="2.91659"
                           yFract="0.32995961"
                           z3="8.24735"
                           zFract="0.99671562"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19798"
                           xFract="0.81432174"
                           y3="4.55254"
                           yFract="0.51503787"
                           z3="1.32702"
                           zFract="0.16037413"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91416"
                           xFract="0.66908064"
                           y3="2.92646"
                           yFract="0.33107622"
                           z3="2.83515"
                           zFract="0.34263591"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.11705"
                           xFract="0.80516597"
                           y3="4.88891"
                           yFract="0.55309208"
                           z3="4.17054"
                           zFract="0.50402158"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89391"
                           xFract="0.66678972"
                           y3="2.89855"
                           yFract="0.3279187"
                           z3="5.31387"
                           zFract="0.64219625"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.21794"
                           xFract="0.81657985"
                           y3="4.68216"
                           yFract="0.52970204"
                           z3="6.7199"
                           zFract="0.81211896"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75652"
                           xFract="0.65124651"
                           y3="6.21679"
                           yFract="0.70331777"
                           z3="0.00855"
                           zFract="0.00103329"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54985"
                           xFract="0.85412949"
                           y3="7.14011"
                           yFract="0.80777479"
                           z3="1.42775"
                           zFract="0.17254763"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73949"
                           xFract="0.64931988"
                           y3="6.23041"
                           yFract="0.70485863"
                           z3="2.56712"
                           zFract="0.31024373"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6106"
                           xFract="0.86100226"
                           y3="7.37334"
                           yFract="0.83416056"
                           z3="4.38033"
                           zFract="0.52937529"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6048"
                           xFract="0.63408213"
                           y3="6.09045"
                           yFract="0.68902468"
                           z3="5.56765"
                           zFract="0.67286628"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.60961"
                           xFract="0.86089026"
                           y3="7.28661"
                           yFract="0.82434863"
                           z3="6.78585"
                           zFract="0.8200892"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a5 a23" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6s10;;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s27;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s12s16s18s28s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s9s11s28s45;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s32s44;s3s39s44s49;s28s32s34s39s44s46s49s50;s3s39s41s46;s28s30s34s36s46s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04315"
                           xFract="0.00488164"
                           y3="8.74658"
                           yFract="0.98951793"
                           z3="0.13911"
                           zFract="0.01681184"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37171"
                           xFract="0.15518427"
                           y3="1.56967"
                           yFract="0.17757988"
                           z3="1.50751"
                           zFract="0.18218686"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79059"
                           xFract="0.99449686"
                           y3="8.72399"
                           yFract="0.98696227"
                           z3="2.63122"
                           zFract="0.31799039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32809"
                           xFract="0.15024945"
                           y3="1.71148"
                           yFract="0.19362312"
                           z3="4.23186"
                           zFract="0.51143227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05481"
                           xFract="0.00620076"
                           y3="0.05704"
                           yFract="0.00645305"
                           z3="5.48443"
                           zFract="0.66280891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23915"
                           xFract="0.14018749"
                           y3="1.71653"
                           yFract="0.19419444"
                           z3="6.81295"
                           zFract="0.82336432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78856"
                           xFract="0.99426721"
                           y3="3.17742"
                           yFract="0.35946782"
                           z3="0.15751"
                           zFract="0.01903553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65416"
                           xFract="0.1871384"
                           y3="4.11551"
                           yFract="0.4655958"
                           z3="1.51535"
                           zFract="0.18313434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59363"
                           xFract="0.97221439"
                           y3="3.08969"
                           yFract="0.34954275"
                           z3="2.81059"
                           zFract="0.33966777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71909"
                           xFract="0.19448406"
                           y3="4.16556"
                           yFract="0.47125806"
                           z3="4.15749"
                           zFract="0.50244445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52077"
                           xFract="0.96397159"
                           y3="3.2527"
                           yFract="0.3679844"
                           z3="5.37941"
                           zFract="0.65011694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78602"
                           xFract="0.20205598"
                           y3="4.1835"
                           yFract="0.47328764"
                           z3="6.75477"
                           zFract="0.8163331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0307"
                           xFract="0.00347315"
                           y3="5.77196"
                           yFract="0.65299327"
                           z3="0.0398"
                           zFract="0.00480994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50944"
                           xFract="0.17076594"
                           y3="7.31497"
                           yFract="0.82755705"
                           z3="1.52663"
                           zFract="0.18449756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08617"
                           xFract="0.00974858"
                           y3="5.56767"
                           yFract="0.62988154"
                           z3="2.9703"
                           zFract="0.35896917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34988"
                           xFract="0.1527146"
                           y3="7.47253"
                           yFract="0.84538212"
                           z3="4.03243"
                           zFract="0.48733059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20232"
                           xFract="0.02288886"
                           y3="5.76157"
                           yFract="0.65181783"
                           z3="5.58514"
                           zFract="0.67498"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43082"
                           xFract="0.1618715"
                           y3="7.26223"
                           yFract="0.82159047"
                           z3="6.92044"
                           zFract="0.83635479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.52904"
                           xFract="0.28611531"
                           y3="0.13403"
                           yFract="0.01516308"
                           z3="8.2403"
                           zFract="0.99586361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61014"
                           xFract="0.52155427"
                           y3="1.32831"
                           yFract="0.15027434"
                           z3="1.42161"
                           zFract="0.1718056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89364"
                           xFract="0.32736323"
                           y3="0.11981"
                           yFract="0.01355434"
                           z3="2.89859"
                           zFract="0.35030282"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80078"
                           xFract="0.54312175"
                           y3="1.24853"
                           yFract="0.14124867"
                           z3="3.98119"
                           zFract="0.48113809"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67012"
                           xFract="0.30207597"
                           y3="0.14019"
                           yFract="0.01585997"
                           z3="5.60351"
                           zFract="0.67720006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59168"
                           xFract="0.51946586"
                           y3="1.32487"
                           yFract="0.14988517"
                           z3="6.94966"
                           zFract="0.83988611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91848"
                           xFract="0.33017343"
                           y3="2.61847"
                           yFract="0.2962327"
                           z3="0.10265"
                           zFract="0.01240554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37366"
                           xFract="0.49480082"
                           y3="4.14163"
                           yFract="0.46855081"
                           z3="1.37124"
                           zFract="0.16571824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02905"
                           xFract="0.34268243"
                           y3="2.54995"
                           yFract="0.2884809"
                           z3="2.71839"
                           zFract="0.32852514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49742"
                           xFract="0.50880204"
                           y3="4.52149"
                           yFract="0.51152512"
                           z3="4.18823"
                           zFract="0.50615947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13756"
                           xFract="0.35495838"
                           y3="2.54333"
                           yFract="0.28773196"
                           z3="5.41228"
                           zFract="0.65408938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31253"
                           xFract="0.48788506"
                           y3="4.33109"
                           yFract="0.48998479"
                           z3="6.7184"
                           zFract="0.81193768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86525"
                           xFract="0.32415141"
                           y3="5.8200"
                           yFract="0.65842813"
                           z3="0.14094"
                           zFract="0.017033"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.29389"
                           xFract="0.48577628"
                           y3="7.65172"
                           yFract="0.86565424"
                           z3="1.26119"
                           zFract="0.15241839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93573"
                           xFract="0.33212495"
                           y3="5.97288"
                           yFract="0.67572375"
                           z3="2.7002"
                           zFract="0.32632682"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22488"
                           xFract="0.47796905"
                           y3="7.53358"
                           yFract="0.85228883"
                           z3="4.16426"
                           zFract="0.50326262"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87167"
                           xFract="0.32487772"
                           y3="6.13526"
                           yFract="0.69409412"
                           z3="5.60194"
                           zFract="0.67701033"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.18729"
                           xFract="0.47371641"
                           y3="7.66698"
                           yFract="0.86738064"
                           z3="6.83749"
                           zFract="0.82633004"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25835"
                           xFract="0.70801954"
                           y3="8.75936"
                           yFract="0.99096375"
                           z3="8.25078"
                           zFract="0.99713015"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37187"
                           xFract="0.83399426"
                           y3="1.38164"
                           yFract="0.15630767"
                           z3="1.34975"
                           zFract="0.16312111"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.18122"
                           xFract="0.69929367"
                           y3="8.57763"
                           yFract="0.97040428"
                           z3="2.76127"
                           zFract="0.33370731"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35708"
                           xFract="0.83232104"
                           y3="1.36414"
                           yFract="0.15432786"
                           z3="4.05948"
                           zFract="0.49059966"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.1324"
                           xFract="0.69377056"
                           y3="8.74964"
                           yFract="0.98986411"
                           z3="5.59399"
                           zFract="0.67604955"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48832"
                           xFract="0.84716848"
                           y3="1.57399"
                           yFract="0.17806861"
                           z3="6.67802"
                           zFract="0.80705764"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00624"
                           xFract="0.67949783"
                           y3="2.92678"
                           yFract="0.33111242"
                           z3="8.23988"
                           zFract="0.99581285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20142"
                           xFract="0.81471091"
                           y3="4.55817"
                           yFract="0.5156748"
                           z3="1.33146"
                           zFract="0.16091071"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91467"
                           xFract="0.66913834"
                           y3="2.92401"
                           yFract="0.33079904"
                           z3="2.84185"
                           zFract="0.34344563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.13222"
                           xFract="0.80688218"
                           y3="4.89343"
                           yFract="0.55360343"
                           z3="4.17734"
                           zFract="0.50484338"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89505"
                           xFract="0.66691869"
                           y3="2.89566"
                           yFract="0.32759175"
                           z3="5.30465"
                           zFract="0.64108199"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.22877"
                           xFract="0.81780507"
                           y3="4.6766"
                           yFract="0.52907302"
                           z3="6.71081"
                           zFract="0.81102041"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75514"
                           xFract="0.65109039"
                           y3="6.22327"
                           yFract="0.70405087"
                           z3="8.26612"
                           zFract="0.99898403"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5366"
                           xFract="0.85263049"
                           y3="7.13641"
                           yFract="0.8073562"
                           z3="1.42993"
                           zFract="0.17281109"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74382"
                           xFract="0.64980974"
                           y3="6.2324"
                           yFract="0.70508376"
                           z3="2.57069"
                           zFract="0.31067517"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5993"
                           xFract="0.85972387"
                           y3="7.38259"
                           yFract="0.83520703"
                           z3="4.39781"
                           zFract="0.5314878"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.60945"
                           xFract="0.63460819"
                           y3="6.08349"
                           yFract="0.68823728"
                           z3="5.56309"
                           zFract="0.67231519"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5859"
                           xFract="0.8582079"
                           y3="7.29698"
                           yFract="0.82552181"
                           z3="6.77902"
                           zFract="0.81926378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6s10;;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s12s16s18s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s28s45;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s36s37s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s52;s37s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04173"
                           xFract="0.004721"
                           y3="8.74244"
                           yFract="0.98904956"
                           z3="0.1381"
                           zFract="0.01668978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36808"
                           xFract="0.1547736"
                           y3="1.56949"
                           yFract="0.17755951"
                           z3="1.50145"
                           zFract="0.18145449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79001"
                           xFract="0.99443125"
                           y3="8.71791"
                           yFract="0.98627443"
                           z3="2.61836"
                           zFract="0.31643623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33315"
                           xFract="0.1508219"
                           y3="1.6975"
                           yFract="0.19204154"
                           z3="4.22625"
                           zFract="0.51075429"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06622"
                           xFract="0.0074916"
                           y3="0.05469"
                           yFract="0.00618719"
                           z3="5.49303"
                           zFract="0.66384824"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2454"
                           xFract="0.14089457"
                           y3="1.71752"
                           yFract="0.19430644"
                           z3="6.8269"
                           zFract="0.82505021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77756"
                           xFract="0.99302275"
                           y3="3.17367"
                           yFract="0.35904358"
                           z3="0.16518"
                           zFract="0.01996247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65821"
                           xFract="0.18759658"
                           y3="4.11885"
                           yFract="0.46597366"
                           z3="1.50889"
                           zFract="0.18235363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59708"
                           xFract="0.97260469"
                           y3="3.06856"
                           yFract="0.34715227"
                           z3="2.80519"
                           zFract="0.33901516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71135"
                           xFract="0.19360842"
                           y3="4.17035"
                           yFract="0.47179996"
                           z3="4.1592"
                           zFract="0.50265111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52952"
                           xFract="0.9649615"
                           y3="3.24662"
                           yFract="0.36729655"
                           z3="5.36568"
                           zFract="0.64845763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78705"
                           xFract="0.20217251"
                           y3="4.18249"
                           yFract="0.47317338"
                           z3="6.78062"
                           zFract="0.81945714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0106"
                           xFract="0.0011992"
                           y3="5.77849"
                           yFract="0.65373202"
                           z3="0.03274"
                           zFract="0.00395672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.51607"
                           xFract="0.171516"
                           y3="7.3225"
                           yFract="0.82840893"
                           z3="1.52989"
                           zFract="0.18489154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08624"
                           xFract="0.0097565"
                           y3="5.56633"
                           yFract="0.62972994"
                           z3="2.96414"
                           zFract="0.35822472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35709"
                           xFract="0.15353028"
                           y3="7.47733"
                           yFract="0.84592516"
                           z3="4.02352"
                           zFract="0.4862538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21249"
                           xFract="0.02403941"
                           y3="5.76792"
                           yFract="0.65253622"
                           z3="5.58062"
                           zFract="0.67443374"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4404"
                           xFract="0.16295531"
                           y3="7.27621"
                           yFract="0.82317205"
                           z3="6.92537"
                           zFract="0.83695059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.53048"
                           xFract="0.28627822"
                           y3="0.12473"
                           yFract="0.01411095"
                           z3="8.23892"
                           zFract="0.99569683"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62372"
                           xFract="0.52309061"
                           y3="1.33275"
                           yFract="0.15077665"
                           z3="1.42175"
                           zFract="0.17182252"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89717"
                           xFract="0.32776258"
                           y3="0.11976"
                           yFract="0.01354869"
                           z3="2.89051"
                           zFract="0.34932633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78248"
                           xFract="0.54105144"
                           y3="1.23994"
                           yFract="0.14027687"
                           z3="3.98539"
                           zFract="0.48164568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66389"
                           xFract="0.30137115"
                           y3="0.13178"
                           yFract="0.01490853"
                           z3="5.6106"
                           zFract="0.67805691"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58904"
                           xFract="0.51916719"
                           y3="1.33862"
                           yFract="0.15144073"
                           z3="6.93761"
                           zFract="0.83842983"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89765"
                           xFract="0.32781689"
                           y3="2.60842"
                           yFract="0.29509572"
                           z3="0.11543"
                           zFract="0.01395004"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37425"
                           xFract="0.49486757"
                           y3="4.13895"
                           yFract="0.46824761"
                           z3="1.37421"
                           zFract="0.16607717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02691"
                           xFract="0.34244033"
                           y3="2.56576"
                           yFract="0.29026951"
                           z3="2.70217"
                           zFract="0.3265649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50148"
                           xFract="0.50926135"
                           y3="4.52703"
                           yFract="0.51215187"
                           z3="4.18059"
                           zFract="0.50523615"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14819"
                           xFract="0.35616097"
                           y3="2.55151"
                           yFract="0.28865738"
                           z3="5.41804"
                           zFract="0.65478549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31172"
                           xFract="0.48779343"
                           y3="4.33168"
                           yFract="0.49005154"
                           z3="6.71316"
                           zFract="0.81130441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86651"
                           xFract="0.32429396"
                           y3="5.81158"
                           yFract="0.65747556"
                           z3="0.13116"
                           zFract="0.01585106"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.30174"
                           xFract="0.48666437"
                           y3="7.65916"
                           yFract="0.86649595"
                           z3="1.26002"
                           zFract="0.15227699"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94045"
                           xFract="0.33265893"
                           y3="5.97118"
                           yFract="0.67553142"
                           z3="2.71621"
                           zFract="0.32826168"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22264"
                           xFract="0.47771563"
                           y3="7.52927"
                           yFract="0.85180123"
                           z3="4.17094"
                           zFract="0.50406992"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86783"
                           xFract="0.32444329"
                           y3="6.12153"
                           yFract="0.69254082"
                           z3="5.62181"
                           zFract="0.67941167"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.19831"
                           xFract="0.47496313"
                           y3="7.65789"
                           yFract="0.86635227"
                           z3="6.84345"
                           zFract="0.82705033"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25786"
                           xFract="0.7079641"
                           y3="8.77206"
                           yFract="0.99240053"
                           z3="8.24606"
                           zFract="0.99655972"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37245"
                           xFract="0.83405988"
                           y3="1.37878"
                           yFract="0.15598411"
                           z3="1.35218"
                           zFract="0.16341479"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.17365"
                           xFract="0.69843726"
                           y3="8.58424"
                           yFract="0.97115208"
                           z3="2.76538"
                           zFract="0.33420401"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35696"
                           xFract="0.83230746"
                           y3="1.3594"
                           yFract="0.15379162"
                           z3="4.06402"
                           zFract="0.49114833"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12465"
                           xFract="0.69289379"
                           y3="8.74887"
                           yFract="0.989777"
                           z3="5.59699"
                           zFract="0.6764121"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49315"
                           xFract="0.84771491"
                           y3="1.57239"
                           yFract="0.1778876"
                           z3="6.67209"
                           zFract="0.80634099"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99855"
                           xFract="0.67862785"
                           y3="2.93708"
                           yFract="0.33227768"
                           z3="8.23185"
                           zFract="0.9948424"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20417"
                           xFract="0.81502203"
                           y3="4.56416"
                           yFract="0.51635246"
                           z3="1.33647"
                           zFract="0.16151619"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91594"
                           xFract="0.66928201"
                           y3="2.92269"
                           yFract="0.33064971"
                           z3="2.84749"
                           zFract="0.34412724"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1463"
                           xFract="0.80847508"
                           y3="4.89672"
                           yFract="0.55397564"
                           z3="4.18397"
                           zFract="0.50564463"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89637"
                           xFract="0.66706802"
                           y3="2.89329"
                           yFract="0.32732363"
                           z3="5.29682"
                           zFract="0.64013571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.23866"
                           xFract="0.81892395"
                           y3="4.67067"
                           yFract="0.52840215"
                           z3="6.70334"
                           zFract="0.81011764"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75356"
                           xFract="0.65091164"
                           y3="6.22861"
                           yFract="0.70465499"
                           z3="8.24835"
                           zFract="0.99683647"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52392"
                           xFract="0.85119598"
                           y3="7.13247"
                           yFract="0.80691046"
                           z3="1.4316"
                           zFract="0.17301292"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74707"
                           xFract="0.65017742"
                           y3="6.23266"
                           yFract="0.70511318"
                           z3="2.57531"
                           zFract="0.31123351"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5874"
                           xFract="0.8583776"
                           y3="7.3901"
                           yFract="0.83605666"
                           z3="4.41309"
                           zFract="0.53333443"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.61431"
                           xFract="0.63515801"
                           y3="6.07761"
                           yFract="0.68757206"
                           z3="5.55915"
                           zFract="0.67183903"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56202"
                           xFract="0.85550631"
                           y3="7.30672"
                           yFract="0.82662371"
                           z3="6.77367"
                           zFract="0.81861722"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6s10;;s1s13;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s12s16s17s18s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s28s45;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s36s37s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s52;s37s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04015"
                           xFract="0.00454225"
                           y3="8.73869"
                           yFract="0.98862531"
                           z3="0.13589"
                           zFract="0.01642269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36232"
                           xFract="0.15412196"
                           y3="1.5685"
                           yFract="0.17744751"
                           z3="1.49547"
                           zFract="0.18073179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78933"
                           xFract="0.99435432"
                           y3="8.71304"
                           yFract="0.98572348"
                           z3="2.60658"
                           zFract="0.31501258"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33706"
                           xFract="0.15126425"
                           y3="1.68271"
                           yFract="0.19036832"
                           z3="4.21969"
                           zFract="0.5099615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07846"
                           xFract="0.00887634"
                           y3="0.05277"
                           yFract="0.00596997"
                           z3="5.50236"
                           zFract="0.6649758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25107"
                           xFract="0.14153603"
                           y3="1.7187"
                           yFract="0.19443994"
                           z3="6.84122"
                           zFract="0.82678083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76601"
                           xFract="0.99171608"
                           y3="3.16938"
                           yFract="0.35855824"
                           z3="0.17167"
                           zFract="0.02074681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66203"
                           xFract="0.18802875"
                           y3="4.12366"
                           yFract="0.46651783"
                           z3="1.50265"
                           zFract="0.18159951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.60052"
                           xFract="0.97299387"
                           y3="3.0475"
                           yFract="0.34476971"
                           z3="2.79966"
                           zFract="0.33834685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70401"
                           xFract="0.19277803"
                           y3="4.17578"
                           yFract="0.47241427"
                           z3="4.1610"
                           zFract="0.50286864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.53942"
                           xFract="0.9660815"
                           y3="3.24023"
                           yFract="0.36657364"
                           z3="5.35154"
                           zFract="0.64674878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78732"
                           xFract="0.20220305"
                           y3="4.18171"
                           yFract="0.47308514"
                           z3="6.80692"
                           zFract="0.82263557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83094"
                           xFract="0.99906174"
                           y3="5.78445"
                           yFract="0.65440629"
                           z3="0.02522"
                           zFract="0.00304791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5222"
                           xFract="0.1722095"
                           y3="7.32996"
                           yFract="0.8292529"
                           z3="1.53211"
                           zFract="0.18515984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08751"
                           xFract="0.00990018"
                           y3="5.56611"
                           yFract="0.62970505"
                           z3="2.95662"
                           zFract="0.35731591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36504"
                           xFract="0.15442968"
                           y3="7.48107"
                           yFract="0.84634827"
                           z3="4.01546"
                           zFract="0.48527972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22339"
                           xFract="0.02527255"
                           y3="5.77377"
                           yFract="0.65319804"
                           z3="5.57538"
                           zFract="0.67380047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44916"
                           xFract="0.16394634"
                           y3="7.29107"
                           yFract="0.8248532"
                           z3="6.93142"
                           zFract="0.83768175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.53327"
                           xFract="0.28659385"
                           y3="0.11549"
                           yFract="0.01306561"
                           z3="8.23763"
                           zFract="0.99554093"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63781"
                           xFract="0.52468463"
                           y3="1.33682"
                           yFract="0.1512371"
                           z3="1.42105"
                           zFract="0.17173792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90009"
                           xFract="0.32809293"
                           y3="0.11999"
                           yFract="0.01357471"
                           z3="2.88163"
                           zFract="0.34825315"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76266"
                           xFract="0.53880916"
                           y3="1.23069"
                           yFract="0.1392304"
                           z3="3.99058"
                           zFract="0.4822729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65797"
                           xFract="0.30070141"
                           y3="0.12334"
                           yFract="0.0139537"
                           z3="5.61705"
                           zFract="0.67883641"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58636"
                           xFract="0.51886399"
                           y3="1.35239"
                           yFract="0.15299856"
                           z3="6.92585"
                           zFract="0.8370086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87815"
                           xFract="0.32561081"
                           y3="2.5990"
                           yFract="0.29403002"
                           z3="0.12694"
                           zFract="0.01534106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37503"
                           xFract="0.49495581"
                           y3="4.13752"
                           yFract="0.46808584"
                           z3="1.37714"
                           zFract="0.16643127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02622"
                           xFract="0.34236226"
                           y3="2.58295"
                           yFract="0.29221425"
                           z3="2.68751"
                           zFract="0.3247932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50438"
                           xFract="0.50958943"
                           y3="4.53239"
                           yFract="0.51275826"
                           z3="4.17188"
                           zFract="0.50418352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15987"
                           xFract="0.35748235"
                           y3="2.56067"
                           yFract="0.28969367"
                           z3="5.42383"
                           zFract="0.65548523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31124"
                           xFract="0.48773912"
                           y3="4.33213"
                           yFract="0.49010245"
                           z3="6.70902"
                           zFract="0.81080408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86844"
                           xFract="0.3245123"
                           y3="5.80312"
                           yFract="0.65651846"
                           z3="0.12075"
                           zFract="0.01459298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.30893"
                           xFract="0.48747779"
                           y3="7.66685"
                           yFract="0.86736593"
                           z3="1.25881"
                           zFract="0.15213076"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9461"
                           xFract="0.33329813"
                           y3="5.96844"
                           yFract="0.67522144"
                           z3="2.73295"
                           zFract="0.33028475"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22122"
                           xFract="0.47755498"
                           y3="7.52488"
                           yFract="0.85130458"
                           z3="4.17781"
                           zFract="0.50490018"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86456"
                           xFract="0.32407335"
                           y3="6.10598"
                           yFract="0.69078162"
                           z3="5.6403"
                           zFract="0.68164624"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21011"
                           xFract="0.47629809"
                           y3="7.64864"
                           yFract="0.8653058"
                           z3="6.85068"
                           zFract="0.82792409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25618"
                           xFract="0.70777404"
                           y3="8.78428"
                           yFract="0.993783"
                           z3="8.24064"
                           zFract="0.9959047"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37337"
                           xFract="0.83416396"
                           y3="1.37755"
                           yFract="0.15584496"
                           z3="1.35522"
                           zFract="0.16378218"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.16533"
                           xFract="0.697496"
                           y3="8.5910"
                           yFract="0.97191685"
                           z3="2.76921"
                           zFract="0.33466688"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3577"
                           xFract="0.83239118"
                           y3="1.35482"
                           yFract="0.15327347"
                           z3="4.06872"
                           zFract="0.49171634"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.11526"
                           xFract="0.69183148"
                           y3="8.74834"
                           yFract="0.98971704"
                           z3="5.6000"
                           zFract="0.67677587"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49773"
                           xFract="0.84823305"
                           y3="1.57092"
                           yFract="0.17772129"
                           z3="6.66785"
                           zFract="0.80582857"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9908"
                           xFract="0.67775107"
                           y3="2.94747"
                           yFract="0.33345312"
                           z3="8.22327"
                           zFract="0.99380549"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20616"
                           xFract="0.81524716"
                           y3="4.57043"
                           yFract="0.5170618"
                           z3="1.34204"
                           zFract="0.16218934"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91796"
                           xFract="0.66951054"
                           y3="2.92245"
                           yFract="0.33062256"
                           z3="2.85208"
                           zFract="0.34468195"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.15923"
                           xFract="0.80993788"
                           y3="4.89872"
                           yFract="0.5542019"
                           z3="4.19038"
                           zFract="0.5064193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89788"
                           xFract="0.66723885"
                           y3="2.89146"
                           yFract="0.3271166"
                           z3="5.2904"
                           zFract="0.63935983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.24764"
                           xFract="0.81993987"
                           y3="4.66434"
                           yFract="0.52768603"
                           z3="6.6975"
                           zFract="0.80941186"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75179"
                           xFract="0.6507114"
                           y3="6.23277"
                           yFract="0.70512562"
                           z3="8.2299"
                           zFract="0.99460674"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51184"
                           xFract="0.84982934"
                           y3="7.1284"
                           yFract="0.80645002"
                           z3="1.43273"
                           zFract="0.17314948"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74917"
                           xFract="0.65041499"
                           y3="6.23118"
                           yFract="0.70494574"
                           z3="2.58102"
                           zFract="0.31192358"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.57503"
                           xFract="0.85697815"
                           y3="7.39589"
                           yFract="0.83671169"
                           z3="4.42599"
                           zFract="0.53489344"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.61934"
                           xFract="0.63572707"
                           y3="6.07279"
                           yFract="0.68702677"
                           z3="5.55585"
                           zFract="0.67144022"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53818"
                           xFract="0.85280924"
                           y3="7.31569"
                           yFract="0.8276385"
                           z3="6.7699"
                           zFract="0.8181616"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6s10;s7;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24;s12s28s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s33;s12s16s17s18s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9s13;s9s20s22s26s28s38s40s44;s11s28;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s36s37s48;s3s13s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s37s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03838"
                           xFract="0.00434201"
                           y3="8.73528"
                           yFract="0.98823953"
                           z3="0.13244"
                           zFract="0.01600575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35438"
                           xFract="0.15322369"
                           y3="1.56659"
                           yFract="0.17723143"
                           z3="1.4897"
                           zFract="0.18003447"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78847"
                           xFract="0.99425702"
                           y3="8.70937"
                           yFract="0.98530828"
                           z3="2.59601"
                           zFract="0.31373517"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34004"
                           xFract="0.15160138"
                           y3="1.66723"
                           yFract="0.18861703"
                           z3="4.21222"
                           zFract="0.50905872"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09146"
                           xFract="0.01034705"
                           y3="0.0512"
                           yFract="0.00579236"
                           z3="5.51238"
                           zFract="0.66618675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25613"
                           xFract="0.14210848"
                           y3="1.72005"
                           yFract="0.19459266"
                           z3="6.85579"
                           zFract="0.82854165"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75393"
                           xFract="0.99034945"
                           y3="3.16462"
                           yFract="0.35801973"
                           z3="0.17699"
                           zFract="0.02138974"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66546"
                           xFract="0.18841679"
                           y3="4.13004"
                           yFract="0.46723961"
                           z3="1.49664"
                           zFract="0.18087319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.60396"
                           xFract="0.97338304"
                           y3="3.02665"
                           yFract="0.34241091"
                           z3="2.79402"
                           zFract="0.33766524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69711"
                           xFract="0.19199742"
                           y3="4.18175"
                           yFract="0.47308966"
                           z3="4.16292"
                           zFract="0.50310068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.55046"
                           xFract="0.96733048"
                           y3="3.2335"
                           yFract="0.36581226"
                           z3="5.33708"
                           zFract="0.64500124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78676"
                           xFract="0.2021397"
                           y3="4.18115"
                           yFract="0.47302178"
                           z3="6.8336"
                           zFract="0.82585993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81331"
                           xFract="0.99706722"
                           y3="5.78989"
                           yFract="0.65502173"
                           z3="0.01721"
                           zFract="0.00207988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52796"
                           xFract="0.17286114"
                           y3="7.33716"
                           yFract="0.83006745"
                           z3="1.53323"
                           zFract="0.18529519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0900"
                           xFract="0.01018188"
                           y3="5.56705"
                           yFract="0.6298114"
                           z3="2.94773"
                           zFract="0.35624152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37369"
                           xFract="0.15540827"
                           y3="7.48374"
                           yFract="0.84665033"
                           z3="4.00831"
                           zFract="0.48441562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23499"
                           xFract="0.02658488"
                           y3="5.77923"
                           yFract="0.65381574"
                           z3="5.56954"
                           zFract="0.67309469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45696"
                           xFract="0.16482877"
                           y3="7.30661"
                           yFract="0.82661127"
                           z3="6.93857"
                           zFract="0.83854585"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.5375"
                           xFract="0.2870724"
                           y3="0.1064"
                           yFract="0.01203724"
                           z3="8.23649"
                           zFract="0.99540316"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65231"
                           xFract="0.52632505"
                           y3="1.34058"
                           yFract="0.15166247"
                           z3="1.41952"
                           zFract="0.17155302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90243"
                           xFract="0.32835766"
                           y3="0.12055"
                           yFract="0.01363806"
                           z3="2.87192"
                           zFract="0.34707967"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74143"
                           xFract="0.53640737"
                           y3="1.22095"
                           yFract="0.13812849"
                           z3="3.99673"
                           zFract="0.48301615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6525"
                           xFract="0.30008258"
                           y3="0.11498"
                           yFract="0.01300792"
                           z3="5.62282"
                           zFract="0.67953373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58363"
                           xFract="0.51855514"
                           y3="1.36609"
                           yFract="0.15454847"
                           z3="6.91444"
                           zFract="0.83562967"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8603"
                           xFract="0.32359141"
                           y3="2.59027"
                           yFract="0.29304238"
                           z3="0.13711"
                           zFract="0.01657013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37602"
                           xFract="0.49506781"
                           y3="4.13737"
                           yFract="0.46806887"
                           z3="1.37999"
                           zFract="0.1667757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02694"
                           xFract="0.34244372"
                           y3="2.60132"
                           yFract="0.29429249"
                           z3="2.67453"
                           zFract="0.32322453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50615"
                           xFract="0.50978968"
                           y3="4.53756"
                           yFract="0.51334315"
                           z3="4.16214"
                           zFract="0.50300641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17229"
                           xFract="0.35888745"
                           y3="2.57078"
                           yFract="0.29083744"
                           z3="5.4295"
                           zFract="0.65617046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31115"
                           xFract="0.48772894"
                           y3="4.33243"
                           yFract="0.49013639"
                           z3="6.70599"
                           zFract="0.8104379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87107"
                           xFract="0.32480984"
                           y3="5.79474"
                           yFract="0.65557042"
                           z3="0.10985"
                           zFract="0.01327568"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.31547"
                           xFract="0.48821767"
                           y3="7.67469"
                           yFract="0.86825289"
                           z3="1.25755"
                           zFract="0.15197848"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95261"
                           xFract="0.33403462"
                           y3="5.96469"
                           yFract="0.6747972"
                           z3="2.75023"
                           zFract="0.33237309"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22055"
                           xFract="0.47747918"
                           y3="7.52043"
                           yFract="0.85080115"
                           z3="4.18488"
                           zFract="0.50575461"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86186"
                           xFract="0.32376789"
                           y3="6.08871"
                           yFract="0.68882783"
                           z3="5.65735"
                           zFract="0.68370678"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.22257"
                           xFract="0.47770771"
                           y3="7.63932"
                           yFract="0.86425141"
                           z3="6.85911"
                           zFract="0.82894288"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2533"
                           xFract="0.70744822"
                           y3="8.79604"
                           yFract="0.99511343"
                           z3="8.23454"
                           zFract="0.9951675"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37457"
                           xFract="0.83429972"
                           y3="1.37794"
                           yFract="0.15588908"
                           z3="1.35882"
                           zFract="0.16421725"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1563"
                           xFract="0.69647442"
                           y3="8.59786"
                           yFract="0.97269294"
                           z3="2.77274"
                           zFract="0.33509349"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35928"
                           xFract="0.83256993"
                           y3="1.35033"
                           yFract="0.15276551"
                           z3="4.07358"
                           zFract="0.49230369"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10412"
                           xFract="0.69057119"
                           y3="8.74822"
                           yFract="0.98970346"
                           z3="5.60299"
                           zFract="0.67713722"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50206"
                           xFract="0.84872291"
                           y3="1.56961"
                           yFract="0.17757309"
                           z3="6.66531"
                           zFract="0.8055216"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98306"
                           xFract="0.67687543"
                           y3="2.95792"
                           yFract="0.33463535"
                           z3="8.21418"
                           zFract="0.99270693"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20733"
                           xFract="0.81537952"
                           y3="4.57691"
                           yFract="0.5177949"
                           z3="1.34821"
                           zFract="0.162935"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92073"
                           xFract="0.66982392"
                           y3="2.9232"
                           yFract="0.33070741"
                           z3="2.85563"
                           zFract="0.34511098"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1710"
                           xFract="0.81126944"
                           y3="4.89944"
                           yFract="0.55428335"
                           z3="4.19651"
                           zFract="0.50716013"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89954"
                           xFract="0.66742665"
                           y3="2.89018"
                           yFract="0.32697179"
                           z3="5.2854"
                           zFract="0.63875557"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25573"
                           xFract="0.82085511"
                           y3="4.65761"
                           yFract="0.52692465"
                           z3="6.69323"
                           zFract="0.80889581"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74986"
                           xFract="0.65049305"
                           y3="6.23567"
                           yFract="0.7054537"
                           z3="8.21087"
                           zFract="0.99230691"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50035"
                           xFract="0.84852946"
                           y3="7.12433"
                           yFract="0.80598957"
                           z3="1.43327"
                           zFract="0.17321474"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.75006"
                           xFract="0.65051568"
                           y3="6.22798"
                           yFract="0.70458372"
                           z3="2.58785"
                           zFract="0.31274901"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.56234"
                           xFract="0.85554251"
                           y3="7.39998"
                           yFract="0.8371744"
                           z3="4.43633"
                           zFract="0.53614305"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.62452"
                           xFract="0.63631309"
                           y3="6.0690"
                           yFract="0.686598"
                           z3="5.55319"
                           zFract="0.67111875"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51458"
                           xFract="0.85013932"
                           y3="7.32377"
                           yFract="0.82855261"
                           z3="6.7678"
                           zFract="0.81790781"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6s10;s7;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24;s12s28s29;s8s14s26;s31;s8s10s14s16s28s31s32;s33;s10s12s16s17s18s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9s13;s9s20s22s26s28s38s40s44;s11s28;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s36s37s48;s3s13s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s37s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03636"
                           xFract="0.00411348"
                           y3="8.73221"
                           yFract="0.98789222"
                           z3="0.12776"
                           zFract="0.01544016"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34426"
                           xFract="0.1520788"
                           y3="1.56368"
                           yFract="0.17690222"
                           z3="1.48426"
                           zFract="0.17937703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78737"
                           xFract="0.99413258"
                           y3="8.70685"
                           yFract="0.98502319"
                           z3="2.58675"
                           zFract="0.31261607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34225"
                           xFract="0.1518514"
                           y3="1.65119"
                           yFract="0.1868024"
                           z3="4.2039"
                           zFract="0.50805323"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10512"
                           xFract="0.01189243"
                           y3="0.04987"
                           yFract="0.00564189"
                           z3="5.52304"
                           zFract="0.66747504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26052"
                           xFract="0.14260513"
                           y3="1.72154"
                           yFract="0.19476123"
                           z3="6.87045"
                           zFract="0.83031335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74134"
                           xFract="0.98892511"
                           y3="3.15941"
                           yFract="0.35743031"
                           z3="0.18111"
                           zFract="0.02188766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66837"
                           xFract="0.188746"
                           y3="4.13804"
                           yFract="0.46814466"
                           z3="1.49086"
                           zFract="0.18017466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.60742"
                           xFract="0.97377448"
                           y3="3.00613"
                           yFract="0.34008944"
                           z3="2.78829"
                           zFract="0.33697275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69071"
                           xFract="0.19127337"
                           y3="4.18816"
                           yFract="0.47381484"
                           z3="4.16495"
                           zFract="0.50334601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.56259"
                           xFract="0.96870277"
                           y3="3.22645"
                           yFract="0.36501468"
                           z3="5.3224"
                           zFract="0.64322712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78525"
                           xFract="0.20196887"
                           y3="4.18073"
                           yFract="0.47297427"
                           z3="6.86056"
                           zFract="0.82911812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79703"
                           xFract="0.99522543"
                           y3="5.79485"
                           yFract="0.65558286"
                           z3="0.00866"
                           zFract="0.00104659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53341"
                           xFract="0.17347771"
                           y3="7.34389"
                           yFract="0.83082883"
                           z3="1.53323"
                           zFract="0.18529519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09369"
                           xFract="0.01059934"
                           y3="5.56914"
                           yFract="0.63004784"
                           z3="2.93747"
                           zFract="0.35500157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38295"
                           xFract="0.15645587"
                           y3="7.48534"
                           yFract="0.84683135"
                           z3="4.00212"
                           zFract="0.48366754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24723"
                           xFract="0.02796962"
                           y3="5.78435"
                           yFract="0.65439498"
                           z3="5.56319"
                           zFract="0.67232728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46371"
                           xFract="0.16559241"
                           y3="7.32254"
                           yFract="0.82841346"
                           z3="6.94674"
                           zFract="0.83953322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.54324"
                           xFract="0.28772178"
                           y3="0.09759"
                           yFract="0.01104055"
                           z3="8.2356"
                           zFract="0.9952956"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66713"
                           xFract="0.52800166"
                           y3="1.3441"
                           yFract="0.1520607"
                           z3="1.41716"
                           zFract="0.1712678"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90421"
                           xFract="0.32855903"
                           y3="0.12146"
                           yFract="0.01374101"
                           z3="2.86138"
                           zFract="0.34580588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.7189"
                           xFract="0.53385851"
                           y3="1.21089"
                           yFract="0.13699038"
                           z3="4.00384"
                           zFract="0.48387541"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64761"
                           xFract="0.29952937"
                           y3="0.10678"
                           yFract="0.01208023"
                           z3="5.6279"
                           zFract="0.68014767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58087"
                           xFract="0.5182429"
                           y3="1.37963"
                           yFract="0.15608028"
                           z3="6.9035"
                           zFract="0.83430754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84439"
                           xFract="0.32179148"
                           y3="2.58228"
                           yFract="0.29213845"
                           z3="0.14586"
                           zFract="0.01762759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37727"
                           xFract="0.49520923"
                           y3="4.13856"
                           yFract="0.46820349"
                           z3="1.38271"
                           zFract="0.16710442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0290"
                           xFract="0.34267677"
                           y3="2.62065"
                           yFract="0.29647933"
                           z3="2.66335"
                           zFract="0.3218734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5068"
                           xFract="0.50986321"
                           y3="4.54247"
                           yFract="0.51389863"
                           z3="4.15143"
                           zFract="0.50171208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18515"
                           xFract="0.36034233"
                           y3="2.5818"
                           yFract="0.29208415"
                           z3="5.43489"
                           zFract="0.65682186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31148"
                           xFract="0.48776628"
                           y3="4.33256"
                           yFract="0.4901511"
                           z3="6.70409"
                           zFract="0.81020828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87443"
                           xFract="0.32518996"
                           y3="5.78656"
                           yFract="0.654645"
                           z3="0.09858"
                           zFract="0.01191367"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3214"
                           xFract="0.48888854"
                           y3="7.68256"
                           yFract="0.86914324"
                           z3="1.25623"
                           zFract="0.15181896"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95989"
                           xFract="0.33485822"
                           y3="5.9600"
                           yFract="0.67426661"
                           z3="2.76789"
                           zFract="0.33450735"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22055"
                           xFract="0.47747918"
                           y3="7.51594"
                           yFract="0.85029318"
                           z3="4.19219"
                           zFract="0.50663804"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85973"
                           xFract="0.32352692"
                           y3="6.06984"
                           yFract="0.68669303"
                           z3="5.67293"
                           zFract="0.68558967"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.23556"
                           xFract="0.4791773"
                           y3="7.63001"
                           yFract="0.86319815"
                           z3="6.86861"
                           zFract="0.83009098"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2492"
                           xFract="0.70698438"
                           y3="8.80735"
                           yFract="0.99639296"
                           z3="8.2278"
                           zFract="0.99435295"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37599"
                           xFract="0.83446036"
                           y3="1.37996"
                           yFract="0.15611761"
                           z3="1.36293"
                           zFract="0.16471395"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14661"
                           xFract="0.69537817"
                           y3="8.60473"
                           yFract="0.97347015"
                           z3="2.77599"
                           zFract="0.33548626"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36171"
                           xFract="0.83284484"
                           y3="1.34586"
                           yFract="0.15225981"
                           z3="4.07862"
                           zFract="0.49291279"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.09115"
                           xFract="0.68910387"
                           y3="8.74865"
                           yFract="0.98975211"
                           z3="5.6059"
                           zFract="0.6774889"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50613"
                           xFract="0.84918336"
                           y3="1.56853"
                           yFract="0.17745091"
                           z3="6.66444"
                           zFract="0.80541646"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97543"
                           xFract="0.67601224"
                           y3="2.96842"
                           yFract="0.33582324"
                           z3="8.2046"
                           zFract="0.99154916"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20763"
                           xFract="0.81541346"
                           y3="4.58354"
                           yFract="0.51854496"
                           z3="1.35495"
                           zFract="0.16374955"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92421"
                           xFract="0.67021762"
                           y3="2.92487"
                           yFract="0.33089634"
                           z3="2.8582"
                           zFract="0.34542157"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.18163"
                           xFract="0.81247203"
                           y3="4.89885"
                           yFract="0.55421661"
                           z3="4.2023"
                           zFract="0.50785986"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90134"
                           xFract="0.66763029"
                           y3="2.88945"
                           yFract="0.3268892"
                           z3="5.2818"
                           zFract="0.6383205"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26298"
                           xFract="0.82167532"
                           y3="4.65046"
                           yFract="0.52611575"
                           z3="6.6905"
                           zFract="0.80856589"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74779"
                           xFract="0.65025887"
                           y3="6.23725"
                           yFract="0.70563245"
                           z3="8.19144"
                           zFract="0.98995874"/>
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                           id="a50"
                           x3="7.48945"
                           xFract="0.84729632"
                           y3="7.12036"
                           yFract="0.80554044"
                           z3="1.43321"
                           zFract="0.17320749"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74968"
                           xFract="0.65047269"
                           y3="6.22309"
                           yFract="0.7040305"
                           z3="2.59578"
                           zFract="0.31370737"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5495"
                           xFract="0.85408989"
                           y3="7.40241"
                           yFract="0.83744931"
                           z3="4.4440"
                           zFract="0.53706999"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.62982"
                           xFract="0.63691269"
                           y3="6.06621"
                           yFract="0.68628236"
                           z3="5.55117"
                           zFract="0.67087463"/>
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                           id="a54"
                           x3="7.49144"
                           xFract="0.84752145"
                           y3="7.33087"
                           yFract="0.82935585"
                           z3="6.76742"
                           zFract="0.81786189"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;s2;s7;s4s8;s9;s6;s7;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24;s12s28s29;s8s14s26;s31;s8s10s14s16s28s31s32;s33;s10s12s16s17s18s30s34;s34s35;;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9s13;s9s20s22s26s28s38s40s44;s11;s11s22s24s28s30s40s42s45s46;s11s43s46s47;s36s37s48;s3s13s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03403"
                           xFract="0.00384988"
                           y3="8.72948"
                           yFract="0.98758337"
                           z3="0.12187"
                           zFract="0.01472833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33203"
                           xFract="0.15069519"
                           y3="1.55971"
                           yFract="0.17645308"
                           z3="1.47925"
                           zFract="0.17877155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78599"
                           xFract="0.99397646"
                           y3="8.7054"
                           yFract="0.98485915"
                           z3="2.57892"
                           zFract="0.31166979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34388"
                           xFract="0.15203581"
                           y3="1.63468"
                           yFract="0.18493459"
                           z3="4.19478"
                           zFract="0.50695105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11929"
                           xFract="0.01349551"
                           y3="0.04867"
                           yFract="0.00550613"
                           z3="5.53428"
                           zFract="0.66883342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2642"
                           xFract="0.14302145"
                           y3="1.72313"
                           yFract="0.19494111"
                           z3="6.88507"
                           zFract="0.83208022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72827"
                           xFract="0.98744648"
                           y3="3.15384"
                           yFract="0.35680017"
                           z3="0.18405"
                           zFract="0.02224296"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67061"
                           xFract="0.18899942"
                           y3="4.14771"
                           yFract="0.46923865"
                           z3="1.48529"
                           zFract="0.17950151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61093"
                           xFract="0.97417157"
                           y3="2.98612"
                           yFract="0.33782567"
                           z3="2.7825"
                           zFract="0.33627301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68488"
                           xFract="0.19061381"
                           y3="4.19492"
                           yFract="0.47457961"
                           z3="4.16708"
                           zFract="0.50360343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.57578"
                           xFract="0.97019498"
                           y3="3.21904"
                           yFract="0.36417637"
                           z3="5.30761"
                           zFract="0.64143971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78272"
                           xFract="0.20168265"
                           y3="4.18042"
                           yFract="0.4729392"
                           z3="6.8877"
                           zFract="0.83239807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.78217"
                           xFract="0.99354429"
                           y3="5.79938"
                           yFract="0.65609535"
                           z3="8.2741"
                           zFract="0.99994843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53866"
                           xFract="0.17407165"
                           y3="7.34998"
                           yFract="0.8315178"
                           z3="1.53208"
                           zFract="0.18515621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09857"
                           xFract="0.01115142"
                           y3="5.57239"
                           yFract="0.63041552"
                           z3="2.92587"
                           zFract="0.35359968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39276"
                           xFract="0.1575657"
                           y3="7.48591"
                           yFract="0.84689583"
                           z3="3.99693"
                           zFract="0.48304032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26004"
                           xFract="0.02941884"
                           y3="5.78923"
                           yFract="0.65494706"
                           z3="5.55644"
                           zFract="0.67151152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46934"
                           xFract="0.16622935"
                           y3="7.33857"
                           yFract="0.83022696"
                           z3="6.95585"
                           zFract="0.84063419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.55058"
                           xFract="0.28855217"
                           y3="0.08921"
                           yFract="0.0100925"
                           z3="8.23505"
                           zFract="0.99522913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.68217"
                           xFract="0.52970317"
                           y3="1.34746"
                           yFract="0.15244082"
                           z3="1.41402"
                           zFract="0.17088832"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90548"
                           xFract="0.32870271"
                           y3="0.12275"
                           yFract="0.01388695"
                           z3="2.84999"
                           zFract="0.34442937"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69521"
                           xFract="0.53117841"
                           y3="1.2007"
                           yFract="0.13583757"
                           z3="4.01186"
                           zFract="0.48484465"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64346"
                           xFract="0.29905987"
                           y3="0.09886"
                           yFract="0.01118423"
                           z3="5.63229"
                           zFract="0.68067821"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57811"
                           xFract="0.51793066"
                           y3="1.39292"
                           yFract="0.1575838"
                           z3="6.89313"
                           zFract="0.8330543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83068"
                           xFract="0.32024044"
                           y3="2.57507"
                           yFract="0.29132277"
                           z3="0.15318"
                           zFract="0.01851224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3788"
                           xFract="0.49538232"
                           y3="4.14113"
                           yFract="0.46849424"
                           z3="1.38522"
                           zFract="0.16740776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03232"
                           xFract="0.34305237"
                           y3="2.64069"
                           yFract="0.29874649"
                           z3="2.65407"
                           zFract="0.32075188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50639"
                           xFract="0.50981683"
                           y3="4.54707"
                           yFract="0.51441904"
                           z3="4.13984"
                           zFract="0.5003114"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19815"
                           xFract="0.36181305"
                           y3="2.59371"
                           yFract="0.29343155"
                           z3="5.43987"
                           zFract="0.65742371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31232"
                           xFract="0.48786131"
                           y3="4.33254"
                           yFract="0.49014883"
                           z3="6.70335"
                           zFract="0.81011885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87857"
                           xFract="0.32565833"
                           y3="5.77873"
                           yFract="0.65375917"
                           z3="0.08706"
                           zFract="0.01052145"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32675"
                           xFract="0.4894938"
                           y3="7.69038"
                           yFract="0.87002793"
                           z3="1.25487"
                           zFract="0.1516546"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96783"
                           xFract="0.33575649"
                           y3="5.95443"
                           yFract="0.67363646"
                           z3="2.78576"
                           zFract="0.33666699"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22115"
                           xFract="0.47754706"
                           y3="7.51143"
                           yFract="0.84978296"
                           z3="4.19974"
                           zFract="0.50755048"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85817"
                           xFract="0.32335044"
                           y3="6.04953"
                           yFract="0.68439532"
                           z3="5.68703"
                           zFract="0.68729369"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24889"
                           xFract="0.48068534"
                           y3="7.6208"
                           yFract="0.8621562"
                           z3="6.87909"
                           zFract="0.83135752"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24391"
                           xFract="0.70638591"
                           y3="8.81823"
                           yFract="0.99762383"
                           z3="8.2205"
                           zFract="0.99347072"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37752"
                           xFract="0.83463346"
                           y3="1.38353"
                           yFract="0.15652149"
                           z3="1.36749"
                           zFract="0.16526504"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13632"
                           xFract="0.69421404"
                           y3="8.61155"
                           yFract="0.97424171"
                           z3="2.77894"
                           zFract="0.33584277"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36495"
                           xFract="0.83321139"
                           y3="1.34137"
                           yFract="0.15175185"
                           z3="4.08384"
                           zFract="0.49354364"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.07633"
                           xFract="0.68742725"
                           y3="8.74977"
                           yFract="0.98987882"
                           z3="5.60868"
                           zFract="0.67782487"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50994"
                           xFract="0.84961439"
                           y3="1.56768"
                           yFract="0.17735474"
                           z3="6.66521"
                           zFract="0.80550952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96796"
                           xFract="0.67516714"
                           y3="2.97897"
                           yFract="0.33701678"
                           z3="8.19457"
                           zFract="0.99033701"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20704"
                           xFract="0.81534672"
                           y3="4.59024"
                           yFract="0.51930295"
                           z3="1.36225"
                           zFract="0.16463177"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92835"
                           xFract="0.67068598"
                           y3="2.92736"
                           yFract="0.33117804"
                           z3="2.85983"
                           zFract="0.34561856"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.19114"
                           xFract="0.81354792"
                           y3="4.89697"
                           yFract="0.55400392"
                           z3="4.20771"
                           zFract="0.50851368"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90328"
                           xFract="0.66784976"
                           y3="2.88928"
                           yFract="0.32686997"
                           z3="5.2796"
                           zFract="0.63805462"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26945"
                           xFract="0.82240728"
                           y3="4.64286"
                           yFract="0.52525595"
                           z3="6.6892"
                           zFract="0.80840878"/>
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                           id="a49"
                           x3="5.74562"
                           xFract="0.65001337"
                           y3="6.23741"
                           yFract="0.70565055"
                           z3="8.17177"
                           zFract="0.98758156"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47912"
                           xFract="0.84612766"
                           y3="7.11662"
                           yFract="0.80511732"
                           z3="1.43253"
                           zFract="0.17312531"/>
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                           id="a51"
                           x3="5.74799"
                           xFract="0.6502815"
                           y3="6.21657"
                           yFract="0.70329288"
                           z3="2.60482"
                           zFract="0.31479988"/>
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                           id="a52"
                           x3="7.53666"
                           xFract="0.85263728"
                           y3="7.40328"
                           yFract="0.83754774"
                           z3="4.44891"
                           zFract="0.53766338"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.63521"
                           xFract="0.63752247"
                           y3="6.06435"
                           yFract="0.68607193"
                           z3="5.54977"
                           zFract="0.67070543"/>
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                           id="a54"
                           x3="7.46898"
                           xFract="0.84498051"
                           y3="7.33692"
                           yFract="0.8300403"
                           z3="6.76877"
                           zFract="0.81802504"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s2;s7;s4s8;s9;s6;;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s28;s12s28s29;s8s14s26;s31;s8s10s14s16s28s32;s33;s10s12s16s17s18s30s34;s34s35;s36;s7s9;s3s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11;s22s24s28s30s40s42s45s46;s11s13s43s46s47;s36s37s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03134"
                           xFract="0.00354556"
                           y3="8.72707"
                           yFract="0.98731072"
                           z3="0.11479"
                           zFract="0.0138727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31781"
                           xFract="0.14908646"
                           y3="1.55469"
                           yFract="0.17588516"
                           z3="1.47477"
                           zFract="0.17823013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78426"
                           xFract="0.99378074"
                           y3="8.70495"
                           yFract="0.98480824"
                           z3="2.57261"
                           zFract="0.31090721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34511"
                           xFract="0.15217496"
                           y3="1.61782"
                           yFract="0.18302718"
                           z3="4.18487"
                           zFract="0.5057534"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13378"
                           xFract="0.0151348"
                           y3="0.04748"
                           yFract="0.00537151"
                           z3="5.54603"
                           zFract="0.67025344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26713"
                           xFract="0.14335293"
                           y3="1.72478"
                           yFract="0.19512778"
                           z3="6.89949"
                           zFract="0.83382292"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71474"
                           xFract="0.9859158"
                           y3="3.14798"
                           yFract="0.35613721"
                           z3="0.18582"
                           zFract="0.02245687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67206"
                           xFract="0.18916346"
                           y3="4.15906"
                           yFract="0.4705227"
                           z3="1.4799"
                           zFract="0.17885011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61451"
                           xFract="0.97457659"
                           y3="2.96677"
                           yFract="0.33563657"
                           z3="2.77668"
                           zFract="0.33556965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67967"
                           xFract="0.1900244"
                           y3="4.20193"
                           yFract="0.47537267"
                           z3="4.1693"
                           zFract="0.50387172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.58994"
                           xFract="0.97179693"
                           y3="3.21129"
                           yFract="0.3632996"
                           z3="5.29284"
                           zFract="0.63965471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77906"
                           xFract="0.20126858"
                           y3="4.18015"
                           yFract="0.47290865"
                           z3="6.91492"
                           zFract="0.83568768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76879"
                           xFract="0.99203059"
                           y3="5.80349"
                           yFract="0.65656032"
                           z3="8.26446"
                           zFract="0.99878341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54378"
                           xFract="0.17465089"
                           y3="7.35528"
                           yFract="0.8321174"
                           z3="1.52977"
                           zFract="0.18487704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10459"
                           xFract="0.01183247"
                           y3="5.57679"
                           yFract="0.6309133"
                           z3="2.91296"
                           zFract="0.35203947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40306"
                           xFract="0.15873096"
                           y3="7.48545"
                           yFract="0.84684379"
                           z3="3.99277"
                           zFract="0.48253757"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27334"
                           xFract="0.0309235"
                           y3="5.79392"
                           yFract="0.65547765"
                           z3="5.54942"
                           zFract="0.67066313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4738"
                           xFract="0.16673391"
                           y3="7.35436"
                           yFract="0.83201332"
                           z3="6.96576"
                           zFract="0.84183184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.55959"
                           xFract="0.28957149"
                           y3="0.08142"
                           yFract="0.00921121"
                           z3="8.23493"
                           zFract="0.99521463"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.69732"
                           xFract="0.53141712"
                           y3="1.35072"
                           yFract="0.15280963"
                           z3="1.41012"
                           zFract="0.170417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90625"
                           xFract="0.32878982"
                           y3="0.12444"
                           yFract="0.01407814"
                           z3="2.83772"
                           zFract="0.3429465"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6705"
                           xFract="0.52838292"
                           y3="1.19055"
                           yFract="0.13468928"
                           z3="4.02076"
                           zFract="0.48592024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64021"
                           xFract="0.29869219"
                           y3="0.09132"
                           yFract="0.01033121"
                           z3="5.63597"
                           zFract="0.68112295"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57534"
                           xFract="0.51761728"
                           y3="1.40587"
                           yFract="0.15904886"
                           z3="6.88342"
                           zFract="0.83188082"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81941"
                           xFract="0.31896544"
                           y3="2.56868"
                           yFract="0.29059986"
                           z3="0.1591"
                           zFract="0.01922769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38066"
                           xFract="0.49559275"
                           y3="4.14513"
                           yFract="0.46894677"
                           z3="1.38748"
                           zFract="0.16768089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03677"
                           xFract="0.34355581"
                           y3="2.66121"
                           yFract="0.30106796"
                           z3="2.64674"
                           zFract="0.31986603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50497"
                           xFract="0.50965618"
                           y3="4.55129"
                           yFract="0.51489646"
                           z3="4.12748"
                           zFract="0.49881766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21094"
                           xFract="0.36326"
                           y3="2.60648"
                           yFract="0.29487625"
                           z3="5.44428"
                           zFract="0.65795667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31372"
                           xFract="0.48801969"
                           y3="4.33236"
                           yFract="0.49012847"
                           z3="6.70379"
                           zFract="0.81017202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88355"
                           xFract="0.32622172"
                           y3="5.77138"
                           yFract="0.65292765"
                           z3="0.07542"
                           zFract="0.00911472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33159"
                           xFract="0.49004136"
                           y3="7.6980"
                           yFract="0.87088999"
                           z3="1.25345"
                           zFract="0.15148298"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97633"
                           xFract="0.33671811"
                           y3="5.94808"
                           yFract="0.67291808"
                           z3="2.80366"
                           zFract="0.33883026"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22226"
                           xFract="0.47767264"
                           y3="7.50693"
                           yFract="0.84927387"
                           z3="4.20754"
                           zFract="0.50849313"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85715"
                           xFract="0.32323504"
                           y3="6.02797"
                           yFract="0.68195619"
                           z3="5.69967"
                           zFract="0.68882127"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26237"
                           xFract="0.48221036"
                           y3="7.61178"
                           yFract="0.86113575"
                           z3="6.89039"
                           zFract="0.83272316"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23743"
                           xFract="0.70565281"
                           y3="8.8287"
                           yFract="0.99880832"
                           z3="8.2127"
                           zFract="0.99252807"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37909"
                           xFract="0.83481107"
                           y3="1.38859"
                           yFract="0.15709394"
                           z3="1.3724"
                           zFract="0.16585843"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.12548"
                           xFract="0.69298769"
                           y3="8.61826"
                           yFract="0.97500083"
                           z3="2.78159"
                           zFract="0.33616303"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36896"
                           xFract="0.83366505"
                           y3="1.33677"
                           yFract="0.15123144"
                           z3="4.08926"
                           zFract="0.49419866"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05967"
                           xFract="0.68554247"
                           y3="8.75168"
                           yFract="0.9900949"
                           z3="5.61124"
                           zFract="0.67813426"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51346"
                           xFract="0.85001262"
                           y3="1.56711"
                           yFract="0.17729026"
                           z3="6.66756"
                           zFract="0.80579352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96072"
                           xFract="0.67434806"
                           y3="2.98953"
                           yFract="0.33821145"
                           z3="8.18414"
                           zFract="0.98907651"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20553"
                           xFract="0.81517589"
                           y3="4.59692"
                           yFract="0.52005867"
                           z3="1.37011"
                           zFract="0.16558168"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93311"
                           xFract="0.67122449"
                           y3="2.93055"
                           yFract="0.33153893"
                           z3="2.86061"
                           zFract="0.34571283"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1996"
                           xFract="0.81450501"
                           y3="4.8938"
                           yFract="0.55364529"
                           z3="4.21267"
                           zFract="0.50911311"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90534"
                           xFract="0.66808282"
                           y3="2.88965"
                           yFract="0.32691183"
                           z3="5.27876"
                           zFract="0.63795311"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27518"
                           xFract="0.82305553"
                           y3="4.6348"
                           yFract="0.52434411"
                           z3="6.68927"
                           zFract="0.80841724"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74337"
                           xFract="0.64975883"
                           y3="6.23606"
                           yFract="0.70549782"
                           z3="8.15206"
                           zFract="0.98519955"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46932"
                           xFract="0.84501897"
                           y3="7.1132"
                           yFract="0.80473041"
                           z3="1.43123"
                           zFract="0.1729682"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74499"
                           xFract="0.6499421"
                           y3="6.20851"
                           yFract="0.70238104"
                           z3="2.61495"
                           zFract="0.31602412"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52395"
                           xFract="0.85119937"
                           y3="7.40268"
                           yFract="0.83747986"
                           z3="4.45107"
                           zFract="0.53792442"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64066"
                           xFract="0.63813904"
                           y3="6.06333"
                           yFract="0.68595654"
                           z3="5.54896"
                           zFract="0.67060754"/>
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                           id="a54"
                           x3="7.44739"
                           xFract="0.84253799"
                           y3="7.34188"
                           yFract="0.83060143"
                           z3="6.77182"
                           zFract="0.81839364"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.02821"
                           xFract="0.00319145"
                           y3="8.72501"
                           yFract="0.98707767"
                           z3="0.10657"
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                     <atom elementType="Cu"
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                           x3="1.30177"
                           xFract="0.14727182"
                           y3="1.54863"
                           yFract="0.17519958"
                           z3="1.47086"
                           zFract="0.1777576"/>
                     <atom elementType="Cu"
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                           x3="8.78216"
                           xFract="0.99354316"
                           y3="8.70537"
                           yFract="0.98485576"
                           z3="2.56789"
                           zFract="0.31033678"/>
                     <atom elementType="Cu"
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                           xFract="0.15228357"
                           y3="1.60072"
                           yFract="0.18109263"
                           z3="4.17424"
                           zFract="0.50446873"/>
                     <atom elementType="Cu"
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                           x3="0.1484"
                           xFract="0.01678879"
                           y3="0.04617"
                           yFract="0.0052233"
                           z3="5.5582"
                           zFract="0.67172422"/>
                     <atom elementType="Cu"
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                           x3="1.26926"
                           xFract="0.1435939"
                           y3="1.72644"
                           yFract="0.19531558"
                           z3="6.91358"
                           zFract="0.83552574"/>
                     <atom elementType="Cu"
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                           x3="8.70079"
                           xFract="0.98433761"
                           y3="3.14192"
                           yFract="0.35545163"
                           z3="0.18642"
                           zFract="0.02252939"/>
                     <atom elementType="Cu"
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                           x3="1.67261"
                           xFract="0.18922568"
                           y3="4.17206"
                           yFract="0.47199341"
                           z3="1.47465"
                           zFract="0.17821563"/>
                     <atom elementType="Cu"
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                           x3="8.61818"
                           xFract="0.97499178"
                           y3="2.94829"
                           yFract="0.33354589"
                           z3="2.77089"
                           zFract="0.33486991"/>
                     <atom elementType="Cu"
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                           x3="1.67514"
                           xFract="0.18951191"
                           y3="4.20912"
                           yFract="0.47618609"
                           z3="4.17157"
                           zFract="0.50414606"/>
                     <atom elementType="Cu"
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                           x3="8.60501"
                           xFract="0.97350183"
                           y3="3.20319"
                           yFract="0.36238323"
                           z3="5.27824"
                           zFract="0.63789026"/>
                     <atom elementType="Cu"
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                           xFract="0.20071763"
                           y3="4.17986"
                           yFract="0.47287584"
                           z3="6.9421"
                           zFract="0.83897246"/>
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                           y3="5.80722"
                           yFract="0.65698231"
                           z3="8.25429"
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                           xFract="0.17521994"
                           y3="7.35963"
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                           z3="1.52632"
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                           xFract="0.01263232"
                           y3="5.58233"
                           yFract="0.63154005"
                           z3="2.89881"
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                           y3="7.48401"
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                           y3="5.79848"
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                           zFract="0.66979179"/>
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                           y3="7.36956"
                           yFract="0.83373292"
                           z3="6.97635"
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                     <atom elementType="Cu"
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                           xFract="0.29078539"
                           y3="0.0744"
                           yFract="0.00841702"
                           z3="8.23534"
                           zFract="0.99526418"/>
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                           y3="1.35398"
                           yFract="0.15317844"
                           z3="1.40553"
                           zFract="0.16986228"/>
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                           xFract="0.32882263"
                           y3="0.12653"
                           yFract="0.01431459"
                           z3="2.82457"
                           zFract="0.34135729"/>
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                           xFract="0.525489"
                           y3="1.18064"
                           yFract="0.13356814"
                           z3="4.03051"
                           zFract="0.48709856"/>
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                           x3="2.6380"
                           xFract="0.29844217"
                           y3="0.08426"
                           yFract="0.0095325"
                           z3="5.63894"
                           zFract="0.68148188"/>
                     <atom elementType="Cu"
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                           xFract="0.5173073"
                           y3="1.41838"
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                           z3="6.87448"
                           zFract="0.83080039"/>
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                           xFract="0.31799024"
                           y3="2.56314"
                           yFract="0.28997311"
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                           zFract="0.01978119"/>
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                           xFract="0.49584616"
                           y3="4.15062"
                           yFract="0.46956786"
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                           zFract="0.16791293"/>
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                           xFract="0.34417464"
                           y3="2.68197"
                           yFract="0.30341658"
                           z3="2.64143"
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                           y3="4.55504"
                           yFract="0.5153207"
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                           zFract="0.49724657"/>
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                           z3="5.44798"
                           zFract="0.65840382"/>
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                           xFract="0.48824822"
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                           yFract="0.49009114"
                           z3="6.70543"
                           zFract="0.81037022"/>
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                           y3="5.76466"
                           yFract="0.65216741"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s2;s7;s4;s9;s6;;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s28;s12s28s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s16s17s18s30s34;s34s35;s36;s7s9s20;s3s32s34;s9s11;s34s36s37;s11s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11;s22s24s28s30s40s42s45s46;s11s13s43s46s47;s36s37s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02458"
                           xFract="0.00278078"
                           y3="8.7233"
                           yFract="0.98688421"
                           z3="0.09729"
                           zFract="0.01175777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28415"
                           xFract="0.14527843"
                           y3="1.5416"
                           yFract="0.17440426"
                           z3="1.46751"
                           zFract="0.17735274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77966"
                           xFract="0.99326033"
                           y3="8.70655"
                           yFract="0.98498925"
                           z3="2.56482"
                           zFract="0.30996577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34693"
                           xFract="0.15238086"
                           y3="1.58348"
                           yFract="0.17914223"
                           z3="4.1629"
                           zFract="0.50309826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16292"
                           xFract="0.01843146"
                           y3="0.04462"
                           yFract="0.00504795"
                           z3="5.57071"
                           zFract="0.67323609"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27057"
                           xFract="0.1437421"
                           y3="1.72805"
                           yFract="0.19549772"
                           z3="6.9272"
                           zFract="0.83717175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68649"
                           xFract="0.98271983"
                           y3="3.13576"
                           yFract="0.35475474"
                           z3="0.18589"
                           zFract="0.02246533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67219"
                           xFract="0.18917817"
                           y3="4.18664"
                           yFract="0.47364288"
                           z3="1.46953"
                           zFract="0.17759687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62195"
                           xFract="0.97541829"
                           y3="2.93085"
                           yFract="0.33157287"
                           z3="2.76518"
                           zFract="0.33417984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67134"
                           xFract="0.18908201"
                           y3="4.2164"
                           yFract="0.47700969"
                           z3="4.17385"
                           zFract="0.5044216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62087"
                           xFract="0.9752961"
                           y3="3.19472"
                           yFract="0.361425"
                           z3="5.26395"
                           zFract="0.63616328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76801"
                           xFract="0.20001847"
                           y3="4.1795"
                           yFract="0.47283512"
                           z3="6.96911"
                           zFract="0.84223669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74668"
                           xFract="0.98952924"
                           y3="5.81058"
                           yFract="0.65736243"
                           z3="8.24363"
                           zFract="0.99626605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5538"
                           xFract="0.17578447"
                           y3="7.36293"
                           yFract="0.83298286"
                           z3="1.52175"
                           zFract="0.1839078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1197"
                           xFract="0.0135419"
                           y3="5.58899"
                           yFract="0.63229351"
                           z3="2.88352"
                           zFract="0.34848156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42484"
                           xFract="0.16119497"
                           y3="7.48163"
                           yFract="0.84641163"
                           z3="3.98754"
                           zFract="0.48190551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30091"
                           xFract="0.03404254"
                           y3="5.80297"
                           yFract="0.65650149"
                           z3="5.53493"
                           zFract="0.66891198"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47913"
                           xFract="0.16733691"
                           y3="7.38379"
                           yFract="0.83534279"
                           z3="6.98746"
                           zFract="0.84445434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.58283"
                           xFract="0.29220068"
                           y3="0.06835"
                           yFract="0.00773257"
                           z3="8.23638"
                           zFract="0.99538987"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7275"
                           xFract="0.53483144"
                           y3="1.35731"
                           yFract="0.15355517"
                           z3="1.40028"
                           zFract="0.16922781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90638"
                           xFract="0.32880453"
                           y3="0.12901"
                           yFract="0.01459516"
                           z3="2.81053"
                           zFract="0.33966052"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61863"
                           xFract="0.52251476"
                           y3="1.17113"
                           yFract="0.13249226"
                           z3="4.04105"
                           zFract="0.48837235"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63698"
                           xFract="0.29832677"
                           y3="0.07777"
                           yFract="0.00879827"
                           z3="5.64119"
                           zFract="0.6817538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56989"
                           xFract="0.51700071"
                           y3="1.43036"
                           yFract="0.16181946"
                           z3="6.86644"
                           zFract="0.82982873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80497"
                           xFract="0.31733181"
                           y3="2.55847"
                           yFract="0.28944478"
                           z3="0.16704"
                           zFract="0.02018726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38555"
                           xFract="0.49614596"
                           y3="4.15764"
                           yFract="0.47036205"
                           z3="1.39091"
                           zFract="0.16809542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04858"
                           xFract="0.3448919"
                           y3="2.70272"
                           yFract="0.30576407"
                           z3="2.63815"
                           zFract="0.3188279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49944"
                           xFract="0.50903056"
                           y3="4.55824"
                           yFract="0.51568272"
                           z3="4.10102"
                           zFract="0.49561989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23473"
                           xFract="0.36595141"
                           y3="2.63457"
                           yFract="0.29805412"
                           z3="5.45084"
                           zFract="0.65874946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31846"
                           xFract="0.48855594"
                           y3="4.33156"
                           yFract="0.49003797"
                           z3="6.7083"
                           zFract="0.81071707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89622"
                           xFract="0.32765511"
                           y3="5.75872"
                           yFract="0.6514954"
                           z3="0.05226"
                           zFract="0.00631577"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33993"
                           xFract="0.49098488"
                           y3="7.71215"
                           yFract="0.87249081"
                           z3="1.25053"
                           zFract="0.15113009"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99445"
                           xFract="0.33876806"
                           y3="5.93344"
                           yFract="0.67126182"
                           z3="2.83874"
                           zFract="0.34306977"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22569"
                           xFract="0.47806068"
                           y3="7.49812"
                           yFract="0.84827717"
                           z3="4.22381"
                           zFract="0.51045941"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85654"
                           xFract="0.32316603"
                           y3="5.98201"
                           yFract="0.67675664"
                           z3="5.72064"
                           zFract="0.69135556"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28888"
                           xFract="0.48520949"
                           y3="7.59466"
                           yFract="0.85919893"
                           z3="6.91491"
                           zFract="0.83568647"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2211"
                           xFract="0.70380537"
                           y3="0.00939"
                           yFract="0.00106231"
                           z3="8.19604"
                           zFract="0.99051466"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38184"
                           xFract="0.83512219"
                           y3="1.40267"
                           yFract="0.15868684"
                           z3="1.38289"
                           zFract="0.16712618"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.10243"
                           xFract="0.69038"
                           y3="8.63112"
                           yFract="0.97645571"
                           z3="2.78604"
                           zFract="0.33670083"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37911"
                           xFract="0.83481334"
                           y3="1.32709"
                           yFract="0.15013632"
                           z3="4.10081"
                           zFract="0.49559451"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02123"
                           xFract="0.68119368"
                           y3="8.75808"
                           yFract="0.99081894"
                           z3="5.61544"
                           zFract="0.67864184"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51966"
                           xFract="0.85071404"
                           y3="1.56684"
                           yFract="0.17725971"
                           z3="6.67675"
                           zFract="0.80690416"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94722"
                           xFract="0.67282078"
                           y3="3.01064"
                           yFract="0.34059967"
                           z3="8.16229"
                           zFract="0.98643588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19979"
                           xFract="0.81452651"
                           y3="4.60997"
                           yFract="0.52153504"
                           z3="1.38729"
                           zFract="0.16765793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94431"
                           xFract="0.67249157"
                           y3="2.93867"
                           yFract="0.33245756"
                           z3="2.85987"
                           zFract="0.34562339"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.21369"
                           xFract="0.81609904"
                           y3="4.88369"
                           yFract="0.55250153"
                           z3="4.22092"
                           zFract="0.51011014"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90974"
                           xFract="0.6685806"
                           y3="2.89197"
                           yFract="0.3271743"
                           z3="5.28093"
                           zFract="0.63821536"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28477"
                           xFract="0.82414046"
                           y3="4.61726"
                           yFract="0.52235977"
                           z3="6.69307"
                           zFract="0.80887648"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73886"
                           xFract="0.6492486"
                           y3="6.22832"
                           yFract="0.70462218"
                           z3="8.11348"
                           zFract="0.98053705"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45106"
                           xFract="0.84295318"
                           y3="7.10773"
                           yFract="0.80411158"
                           z3="1.42683"
                           zFract="0.17243645"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73511"
                           xFract="0.64882436"
                           y3="6.18827"
                           yFract="0.70009125"
                           z3="2.63824"
                           zFract="0.31883878"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49942"
                           xFract="0.84842424"
                           y3="7.39753"
                           yFract="0.83689723"
                           z3="4.44733"
                           zFract="0.53747243"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.65159"
                           xFract="0.63937557"
                           y3="6.06339"
                           yFract="0.68596332"
                           z3="5.54892"
                           zFract="0.67060271"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40764"
                           xFract="0.83804099"
                           y3="7.34847"
                           yFract="0.83134697"
                           z3="6.78256"
                           zFract="0.8196916"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s2;s7;s4;s9;s6;;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s28;s12s28s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s30s34;s35;s24;s7s9s20;s3s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11;s22s24s28s30s40s42s45s46;s11s13s43s46s47;s36s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02038"
                           xFract="0.00230563"
                           y3="8.72196"
                           yFract="0.98673262"
                           z3="0.08705"
                           zFract="0.01052024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26525"
                           xFract="0.14314024"
                           y3="1.53369"
                           yFract="0.17350939"
                           z3="1.46467"
                           zFract="0.17700952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77674"
                           xFract="0.99292999"
                           y3="8.70834"
                           yFract="0.98519176"
                           z3="2.56343"
                           zFract="0.30979778"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34779"
                           xFract="0.15247815"
                           y3="1.56619"
                           yFract="0.17718618"
                           z3="4.1509"
                           zFract="0.50164803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17712"
                           xFract="0.02003794"
                           y3="0.04272"
                           yFract="0.004833"
                           z3="5.58346"
                           zFract="0.67477697"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27104"
                           xFract="0.14379527"
                           y3="1.72957"
                           yFract="0.19566968"
                           z3="6.94021"
                           zFract="0.83874405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67188"
                           xFract="0.98106697"
                           y3="3.1296"
                           yFract="0.35405785"
                           z3="0.18426"
                           zFract="0.02226834"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67074"
                           xFract="0.18901413"
                           y3="4.20268"
                           yFract="0.47545752"
                           z3="1.46447"
                           zFract="0.17698535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62586"
                           xFract="0.97586063"
                           y3="2.91466"
                           yFract="0.32974126"
                           z3="2.75964"
                           zFract="0.33351032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66834"
                           xFract="0.18874261"
                           y3="4.22369"
                           yFract="0.47783442"
                           z3="4.17606"
                           zFract="0.50468869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63741"
                           xFract="0.97716731"
                           y3="3.18591"
                           yFract="0.36042831"
                           z3="5.25013"
                           zFract="0.63449309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76044"
                           xFract="0.19916207"
                           y3="4.17902"
                           yFract="0.47278081"
                           z3="6.99582"
                           zFract="0.84546467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73803"
                           xFract="0.98855065"
                           y3="5.81358"
                           yFract="0.65770182"
                           z3="8.23252"
                           zFract="0.99492337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55875"
                           xFract="0.17634448"
                           y3="7.36505"
                           yFract="0.8332227"
                           z3="1.51608"
                           zFract="0.18322256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12857"
                           xFract="0.01454538"
                           y3="5.59674"
                           yFract="0.63317029"
                           z3="2.8672"
                           zFract="0.34650925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43619"
                           xFract="0.16247902"
                           y3="7.47839"
                           yFract="0.84604508"
                           z3="3.98645"
                           zFract="0.48177378"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31493"
                           xFract="0.03562865"
                           y3="5.80741"
                           yFract="0.6570038"
                           z3="5.52765"
                           zFract="0.66803217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48006"
                           xFract="0.16744212"
                           y3="7.3967"
                           yFract="0.83680333"
                           z3="6.99895"
                           zFract="0.84584294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.59713"
                           xFract="0.29381846"
                           y3="0.06343"
                           yFract="0.00717596"
                           z3="8.23812"
                           zFract="0.99560015"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.74228"
                           xFract="0.53650353"
                           y3="1.3608"
                           yFract="0.15395"
                           z3="1.39444"
                           zFract="0.16852203"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90577"
                           xFract="0.32873552"
                           y3="0.13185"
                           yFract="0.01491645"
                           z3="2.7956"
                           zFract="0.33785618"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59179"
                           xFract="0.5194783"
                           y3="1.1622"
                           yFract="0.13148199"
                           z3="4.05233"
                           zFract="0.48973557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.63728"
                           xFract="0.29836071"
                           y3="0.07193"
                           yFract="0.00813758"
                           z3="5.64272"
                           zFract="0.6819387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56723"
                           xFract="0.51669978"
                           y3="1.44171"
                           yFract="0.16310351"
                           z3="6.8594"
                           zFract="0.82897793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80205"
                           xFract="0.31700147"
                           y3="2.55467"
                           yFract="0.28901488"
                           z3="0.16935"
                           zFract="0.02046643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38868"
                           xFract="0.49650006"
                           y3="4.16621"
                           yFract="0.47133159"
                           z3="1.39195"
                           zFract="0.1682211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05562"
                           xFract="0.34568834"
                           y3="2.72325"
                           yFract="0.30808667"
                           z3="2.63692"
                           zFract="0.31867926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49555"
                           xFract="0.50859048"
                           y3="4.56075"
                           yFract="0.51596668"
                           z3="4.08732"
                           zFract="0.49396421"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24515"
                           xFract="0.36713025"
                           y3="2.64986"
                           yFract="0.29978391"
                           z3="5.45273"
                           zFract="0.65897787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32193"
                           xFract="0.4889485"
                           y3="4.33098"
                           yFract="0.48997235"
                           z3="6.71242"
                           zFract="0.81121498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9040"
                           xFract="0.32853527"
                           y3="5.75372"
                           yFract="0.65092974"
                           z3="0.04099"
                           zFract="0.00495376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34356"
                           xFract="0.49139555"
                           y3="7.71842"
                           yFract="0.87320015"
                           z3="1.24905"
                           zFract="0.15095123"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00379"
                           xFract="0.33982471"
                           y3="5.9254"
                           yFract="0.67035224"
                           z3="2.85554"
                           zFract="0.3451001"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22782"
                           xFract="0.47830165"
                           y3="7.49389"
                           yFract="0.84779862"
                           z3="4.23225"
                           zFract="0.51147941"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85687"
                           xFract="0.32320336"
                           y3="5.95809"
                           yFract="0.67405053"
                           z3="5.72901"
                           zFract="0.6923671"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30138"
                           xFract="0.48662364"
                           y3="7.58676"
                           yFract="0.85830519"
                           z3="6.92778"
                           zFract="0.83724185"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21138"
                           xFract="0.70270573"
                           y3="0.01892"
                           yFract="0.00214046"
                           z3="8.18739"
                           zFract="0.98946929"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38277"
                           xFract="0.8352274"
                           y3="1.41137"
                           yFract="0.15967108"
                           z3="1.38824"
                           zFract="0.16777274"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.09036"
                           xFract="0.68901449"
                           y3="8.63717"
                           yFract="0.97714016"
                           z3="2.78787"
                           zFract="0.33692199"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38513"
                           xFract="0.83549439"
                           y3="1.32192"
                           yFract="0.14955143"
                           z3="4.10698"
                           zFract="0.49634017"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99977"
                           xFract="0.67876587"
                           y3="8.7626"
                           yFract="0.9913303"
                           z3="5.61693"
                           zFract="0.67882191"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52233"
                           xFract="0.8510161"
                           y3="1.56716"
                           yFract="0.17729592"
                           z3="6.68341"
                           zFract="0.80770904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94107"
                           xFract="0.67212502"
                           y3="3.02114"
                           yFract="0.34178755"
                           z3="8.1510"
                           zFract="0.98507145"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19561"
                           xFract="0.81405362"
                           y3="4.6162"
                           yFract="0.52223985"
                           z3="1.39651"
                           zFract="0.16877219"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95063"
                           xFract="0.67320656"
                           y3="2.94339"
                           yFract="0.33299154"
                           z3="2.85854"
                           zFract="0.34546266"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.21952"
                           xFract="0.8167586"
                           y3="4.87681"
                           yFract="0.55172318"
                           z3="4.22408"
                           zFract="0.51049204"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91207"
                           xFract="0.66884419"
                           y3="2.89386"
                           yFract="0.32738812"
                           z3="5.2838"
                           zFract="0.6385622"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28877"
                           xFract="0.82459299"
                           y3="4.60776"
                           yFract="0.52128502"
                           z3="6.69654"
                           zFract="0.80929584"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7367"
                           xFract="0.64900424"
                           y3="6.22165"
                           yFract="0.70386759"
                           z3="8.09513"
                           zFract="0.9783194"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44245"
                           xFract="0.84197911"
                           y3="7.10584"
                           yFract="0.80389776"
                           z3="1.42379"
                           zFract="0.17206906"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.72835"
                           xFract="0.64805959"
                           y3="6.17639"
                           yFract="0.69874724"
                           z3="2.65126"
                           zFract="0.32041228"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48782"
                           xFract="0.84711191"
                           y3="7.39326"
                           yFract="0.83641415"
                           z3="4.44166"
                           zFract="0.5367872"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.65699"
                           xFract="0.63998649"
                           y3="6.06423"
                           yFract="0.68605836"
                           z3="5.54958"
                           zFract="0.67068247"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38982"
                           xFract="0.83602498"
                           y3="7.35019"
                           yFract="0.83154156"
                           z3="6.78992"
                           zFract="0.82058108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s4;s9;s6;;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s20s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s28;s12s28s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s30s34;s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s36s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01553"
                           xFract="0.00175694"
                           y3="8.72101"
                           yFract="0.98662514"
                           z3="0.07596"
                           zFract="0.00917998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24538"
                           xFract="0.14089231"
                           y3="1.52503"
                           yFract="0.17252967"
                           z3="1.46224"
                           zFract="0.17671585"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77339"
                           xFract="0.99255099"
                           y3="8.71055"
                           yFract="0.98544178"
                           z3="2.56376"
                           zFract="0.30983766"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34877"
                           xFract="0.15258902"
                           y3="1.54894"
                           yFract="0.17523465"
                           z3="4.13829"
                           zFract="0.50012407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19075"
                           xFract="0.02157993"
                           y3="0.04041"
                           yFract="0.00457166"
                           z3="5.59633"
                           zFract="0.67633234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27068"
                           xFract="0.14375455"
                           y3="1.73093"
                           yFract="0.19582354"
                           z3="6.95251"
                           zFract="0.84023054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65703"
                           xFract="0.97938696"
                           y3="3.12355"
                           yFract="0.3533734"
                           z3="0.18155"
                           zFract="0.02194083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66826"
                           xFract="0.18873356"
                           y3="4.22003"
                           yFract="0.47742036"
                           z3="1.45946"
                           zFract="0.17637988"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62991"
                           xFract="0.97631882"
                           y3="2.89993"
                           yFract="0.32807483"
                           z3="2.75436"
                           zFract="0.33287221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66617"
                           xFract="0.18849711"
                           y3="4.23094"
                           yFract="0.47865463"
                           z3="4.17815"
                           zFract="0.50494127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6545"
                           xFract="0.97910073"
                           y3="3.17675"
                           yFract="0.35939202"
                           z3="5.23693"
                           zFract="0.63289783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75142"
                           xFract="0.19814161"
                           y3="4.17837"
                           yFract="0.47270728"
                           z3="7.0221"
                           zFract="0.84864069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73102"
                           xFract="0.98775759"
                           y3="5.81621"
                           yFract="0.65799936"
                           z3="8.22106"
                           zFract="0.9935384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56367"
                           xFract="0.17690109"
                           y3="7.36594"
                           yFract="0.83332339"
                           z3="1.50938"
                           zFract="0.18241285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13817"
                           xFract="0.01563145"
                           y3="5.60555"
                           yFract="0.63416698"
                           z3="2.84997"
                           zFract="0.34442695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44777"
                           xFract="0.16378909"
                           y3="7.47434"
                           yFract="0.84558689"
                           z3="3.98634"
                           zFract="0.48176049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32889"
                           xFract="0.03720798"
                           y3="5.81185"
                           yFract="0.65750611"
                           z3="5.52048"
                           zFract="0.66716565"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4799"
                           xFract="0.16742402"
                           y3="7.40798"
                           yFract="0.83807946"
                           z3="7.01066"
                           zFract="0.84725813"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.61324"
                           xFract="0.29564102"
                           y3="0.05982"
                           yFract="0.00676756"
                           z3="8.24061"
                           zFract="0.99590107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75666"
                           xFract="0.53813037"
                           y3="1.36453"
                           yFract="0.15437198"
                           z3="1.38807"
                           zFract="0.16775219"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90473"
                           xFract="0.32861786"
                           y3="0.13502"
                           yFract="0.01527508"
                           z3="2.77977"
                           zFract="0.33594308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56456"
                           xFract="0.51639772"
                           y3="1.1540"
                           yFract="0.13055431"
                           z3="4.06428"
                           zFract="0.49117976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6390"
                           xFract="0.2985553"
                           y3="0.06682"
                           yFract="0.00755948"
                           z3="5.64356"
                           zFract="0.68204022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5646"
                           xFract="0.51640224"
                           y3="1.45237"
                           yFract="0.1643095"
                           z3="6.85346"
                           zFract="0.82826006"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80209"
                           xFract="0.31700599"
                           y3="2.55174"
                           yFract="0.2886834"
                           z3="0.17081"
                           zFract="0.02064287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39232"
                           xFract="0.49691186"
                           y3="4.17636"
                           yFract="0.47247988"
                           z3="1.39243"
                           zFract="0.16827911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06322"
                           xFract="0.34654815"
                           y3="2.74336"
                           yFract="0.31036175"
                           z3="2.6377"
                           zFract="0.31877352"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49107"
                           xFract="0.50808365"
                           y3="4.56246"
                           yFract="0.51616014"
                           z3="4.0736"
                           zFract="0.4923061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25422"
                           xFract="0.36815636"
                           y3="2.66595"
                           yFract="0.30160421"
                           z3="5.45354"
                           zFract="0.65907576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32619"
                           xFract="0.48943045"
                           y3="4.33029"
                           yFract="0.48989429"
                           z3="6.71779"
                           zFract="0.81186396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91282"
                           xFract="0.3295331"
                           y3="5.7498"
                           yFract="0.65048627"
                           z3="0.0301"
                           zFract="0.00363767"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34695"
                           xFract="0.49177907"
                           y3="7.72397"
                           yFract="0.87382803"
                           z3="1.2476"
                           zFract="0.150776"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01307"
                           xFract="0.34087458"
                           y3="5.91706"
                           yFract="0.66940872"
                           z3="2.87156"
                           zFract="0.34703616"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23012"
                           xFract="0.47856186"
                           y3="7.48982"
                           yFract="0.84733818"
                           z3="4.24085"
                           zFract="0.51251874"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85755"
                           xFract="0.32328029"
                           y3="5.93387"
                           yFract="0.67131047"
                           z3="5.73597"
                           zFract="0.69320823"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31303"
                           xFract="0.48794163"
                           y3="7.57945"
                           yFract="0.8574782"
                           z3="6.94082"
                           zFract="0.83881777"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20073"
                           xFract="0.70150087"
                           y3="0.0282"
                           yFract="0.00319032"
                           z3="8.17868"
                           zFract="0.98841666"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38322"
                           xFract="0.83527831"
                           y3="1.42093"
                           yFract="0.16075263"
                           z3="1.3935"
                           zFract="0.16840842"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07802"
                           xFract="0.68761845"
                           y3="8.6429"
                           yFract="0.9777884"
                           z3="2.78948"
                           zFract="0.33711656"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39168"
                           xFract="0.8362354"
                           y3="1.31648"
                           yFract="0.14893599"
                           z3="4.11345"
                           zFract="0.49712209"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97711"
                           xFract="0.6762023"
                           y3="8.76794"
                           yFract="0.99193442"
                           z3="5.61791"
                           zFract="0.67894035"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5247"
                           xFract="0.85128422"
                           y3="1.56779"
                           yFract="0.17736719"
                           z3="6.69131"
                           zFract="0.80866378"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9354"
                           xFract="0.67148356"
                           y3="3.03155"
                           yFract="0.34296526"
                           z3="8.13959"
                           zFract="0.98369252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19062"
                           xFract="0.81348909"
                           y3="4.62216"
                           yFract="0.52291412"
                           z3="1.40607"
                           zFract="0.16992754"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95737"
                           xFract="0.67396907"
                           y3="2.94842"
                           yFract="0.3335606"
                           z3="2.85669"
                           zFract="0.34523908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2247"
                           xFract="0.81734463"
                           y3="4.86878"
                           yFract="0.55081473"
                           z3="4.22653"
                           zFract="0.51078813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91449"
                           xFract="0.66911797"
                           y3="2.89621"
                           yFract="0.32765398"
                           z3="5.28775"
                           zFract="0.63903957"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29232"
                           xFract="0.82499461"
                           y3="4.59778"
                           yFract="0.52015596"
                           z3="6.70086"
                           zFract="0.80981792"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73467"
                           xFract="0.64877458"
                           y3="6.21292"
                           yFract="0.70287995"
                           z3="8.07778"
                           zFract="0.97622261"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43407"
                           xFract="0.84103107"
                           y3="7.1046"
                           yFract="0.80375748"
                           z3="1.42024"
                           zFract="0.17164003"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.72049"
                           xFract="0.64717037"
                           y3="6.16359"
                           yFract="0.69729915"
                           z3="2.66505"
                           zFract="0.32207885"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47676"
                           xFract="0.84586067"
                           y3="7.38806"
                           yFract="0.83582587"
                           z3="4.43368"
                           zFract="0.53582279"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66231"
                           xFract="0.64058835"
                           y3="6.06543"
                           yFract="0.68619411"
                           z3="5.55058"
                           zFract="0.67080332"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3736"
                           xFract="0.83418998"
                           y3="7.35094"
                           yFract="0.83162641"
                           z3="6.7983"
                           zFract="0.82159382"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;;s9;s6;;s1;s8s10s14;s14s15;s10s12s15s16;s17;s6;;s2s4s20;s21;s4s5s6s19;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s23s24s28;s12s28s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s30s34;s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s36s48;s3s39s44;s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00997"
                           xFract="0.00112793"
                           y3="8.72049"
                           yFract="0.98656631"
                           z3="0.06415"
                           zFract="0.00775271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22493"
                           xFract="0.13857876"
                           y3="1.51574"
                           yFract="0.17147867"
                           z3="1.4601"
                           zFract="0.17645722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76962"
                           xFract="0.99212449"
                           y3="8.71301"
                           yFract="0.98572009"
                           z3="2.56579"
                           zFract="0.31008299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34995"
                           xFract="0.15272252"
                           y3="1.53178"
                           yFract="0.17329331"
                           z3="4.12512"
                           zFract="0.49853244"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20361"
                           xFract="0.0230348"
                           y3="0.03761"
                           yFract="0.00425489"
                           z3="5.60922"
                           zFract="0.67789013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2695"
                           xFract="0.14362105"
                           y3="1.73209"
                           yFract="0.19595477"
                           z3="6.96399"
                           zFract="0.84161793"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64201"
                           xFract="0.97768771"
                           y3="3.11773"
                           yFract="0.35271497"
                           z3="0.17783"
                           zFract="0.02149126"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66474"
                           xFract="0.18833533"
                           y3="4.23852"
                           yFract="0.47951217"
                           z3="1.45445"
                           zFract="0.1757744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.6341"
                           xFract="0.97679284"
                           y3="2.88688"
                           yFract="0.32659845"
                           z3="2.74944"
                           zFract="0.33227762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66489"
                           xFract="0.1883523"
                           y3="4.23807"
                           yFract="0.47946126"
                           z3="4.18002"
                           zFract="0.50516726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67201"
                           xFract="0.98108167"
                           y3="3.16725"
                           yFract="0.35831727"
                           z3="5.22453"
                           zFract="0.63139926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74088"
                           xFract="0.1969492"
                           y3="4.17751"
                           yFract="0.47260998"
                           z3="7.04781"
                           zFract="0.85174781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72567"
                           xFract="0.98715234"
                           y3="5.81849"
                           yFract="0.6582573"
                           z3="8.20932"
                           zFract="0.99211959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56853"
                           xFract="0.17745091"
                           y3="7.36554"
                           yFract="0.83327813"
                           z3="1.5017"
                           zFract="0.1814847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14834"
                           xFract="0.016782"
                           y3="5.61541"
                           yFract="0.63528246"
                           z3="2.8320"
                           zFract="0.34225523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45952"
                           xFract="0.16511839"
                           y3="7.46957"
                           yFract="0.84504725"
                           z3="3.98715"
                           zFract="0.48185838"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34262"
                           xFract="0.03876128"
                           y3="5.81631"
                           yFract="0.65801067"
                           z3="5.51349"
                           zFract="0.66632089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47877"
                           xFract="0.16729618"
                           y3="7.41734"
                           yFract="0.83913837"
                           z3="7.02246"
                           zFract="0.84868419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.63109"
                           xFract="0.29766042"
                           y3="0.05768"
                           yFract="0.00652545"
                           z3="8.24388"
                           zFract="0.99629626"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7705"
                           xFract="0.53969612"
                           y3="1.36859"
                           yFract="0.1548313"
                           z3="1.38125"
                           zFract="0.16692798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90329"
                           xFract="0.32845495"
                           y3="0.13849"
                           yFract="0.01566765"
                           z3="2.76307"
                           zFract="0.33392484"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5371"
                           xFract="0.51329111"
                           y3="1.14668"
                           yFract="0.12972618"
                           z3="4.07681"
                           zFract="0.49269404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64224"
                           xFract="0.29892185"
                           y3="0.0625"
                           yFract="0.00707075"
                           z3="5.64374"
                           zFract="0.68206197"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56198"
                           xFract="0.51610584"
                           y3="1.46227"
                           yFract="0.1654295"
                           z3="6.84871"
                           zFract="0.82768601"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80508"
                           xFract="0.31734426"
                           y3="2.54967"
                           yFract="0.28844922"
                           z3="0.17163"
                           zFract="0.02074197"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39652"
                           xFract="0.49738702"
                           y3="4.18806"
                           yFract="0.47380353"
                           z3="1.39231"
                           zFract="0.16826461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07121"
                           xFract="0.34745207"
                           y3="2.76288"
                           yFract="0.31257009"
                           z3="2.64044"
                           zFract="0.31910466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48616"
                           xFract="0.50752817"
                           y3="4.56319"
                           yFract="0.51624273"
                           z3="4.06013"
                           zFract="0.49067822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26172"
                           xFract="0.36900485"
                           y3="2.68282"
                           yFract="0.30351274"
                           z3="5.4532"
                           zFract="0.65903467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3313"
                           xFract="0.49000855"
                           y3="4.32951"
                           yFract="0.48980604"
                           z3="6.72442"
                           zFract="0.81266521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9227"
                           xFract="0.33065084"
                           y3="5.7471"
                           yFract="0.65018081"
                           z3="0.01968"
                           zFract="0.00237838"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35015"
                           xFract="0.49214109"
                           y3="7.72866"
                           yFract="0.87435862"
                           z3="1.24619"
                           zFract="0.15060559"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02214"
                           xFract="0.34190069"
                           y3="5.90861"
                           yFract="0.66845276"
                           z3="2.8866"
                           zFract="0.34885379"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.2325"
                           xFract="0.47883111"
                           y3="7.48595"
                           yFract="0.84690036"
                           z3="4.24955"
                           zFract="0.51357016"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85856"
                           xFract="0.32339456"
                           y3="5.9096"
                           yFract="0.66856476"
                           z3="5.74156"
                           zFract="0.6938838"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32356"
                           xFract="0.48913291"
                           y3="7.57281"
                           yFract="0.856727"
                           z3="6.95383"
                           zFract="0.84039006"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18926"
                           xFract="0.70020325"
                           y3="0.03727"
                           yFract="0.00421643"
                           z3="8.17004"
                           zFract="0.98737249"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38305"
                           xFract="0.83525908"
                           y3="1.43114"
                           yFract="0.1619077"
                           z3="1.39854"
                           zFract="0.16901752"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06547"
                           xFract="0.68619864"
                           y3="8.64831"
                           yFract="0.97840045"
                           z3="2.7909"
                           zFract="0.33728817"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39868"
                           xFract="0.83702733"
                           y3="1.31076"
                           yFract="0.14828888"
                           z3="4.12023"
                           zFract="0.49794147"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95354"
                           xFract="0.67353578"
                           y3="8.77402"
                           yFract="0.99262227"
                           z3="5.61834"
                           zFract="0.67899231"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52677"
                           xFract="0.8515184"
                           y3="1.56871"
                           yFract="0.17747127"
                           z3="6.70032"
                           zFract="0.80975266"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93026"
                           xFract="0.67090206"
                           y3="3.04184"
                           yFract="0.34412939"
                           z3="8.12816"
                           zFract="0.98231117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18489"
                           xFract="0.81284084"
                           y3="4.62778"
                           yFract="0.52354992"
                           z3="1.41588"
                           zFract="0.17111311"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96444"
                           xFract="0.67476892"
                           y3="2.95366"
                           yFract="0.33415341"
                           z3="2.85443"
                           zFract="0.34496596"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.22936"
                           xFract="0.81787182"
                           y3="4.85965"
                           yFract="0.54978183"
                           z3="4.22821"
                           zFract="0.51099116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91698"
                           xFract="0.66939967"
                           y3="2.89896"
                           yFract="0.32796509"
                           z3="5.29268"
                           zFract="0.63963538"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29552"
                           xFract="0.82535663"
                           y3="4.58733"
                           yFract="0.51897373"
                           z3="6.70589"
                           zFract="0.81042581"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73284"
                           xFract="0.64856755"
                           y3="6.20197"
                           yFract="0.70164115"
                           z3="8.06172"
                           zFract="0.97428171"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42585"
                           xFract="0.84010112"
                           y3="7.10407"
                           yFract="0.80369752"
                           z3="1.41622"
                           zFract="0.1711542"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71165"
                           xFract="0.64617028"
                           y3="6.15006"
                           yFract="0.69576847"
                           z3="2.6795"
                           zFract="0.32382517"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46631"
                           xFract="0.84467844"
                           y3="7.38206"
                           yFract="0.83514707"
                           z3="4.42357"
                           zFract="0.53460097"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66751"
                           xFract="0.64117664"
                           y3="6.06684"
                           yFract="0.68635363"
                           z3="5.55185"
                           zFract="0.67095681"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35908"
                           xFract="0.8325473"
                           y3="7.35084"
                           yFract="0.83161509"
                           z3="6.80744"
                           zFract="0.82269842"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;;s9;s6;;s1;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s30s34;s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s36s48;s3s39s44;s26s28s32s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00365"
                           xFract="0.00041293"
                           y3="8.72042"
                           yFract="0.98655839"
                           z3="0.05181"
                           zFract="0.00626139"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20427"
                           xFract="0.13624145"
                           y3="1.5060"
                           yFract="0.17037676"
                           z3="1.45806"
                           zFract="0.17621068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76542"
                           xFract="0.99164933"
                           y3="8.71551"
                           yFract="0.98600292"
                           z3="2.56951"
                           zFract="0.31053257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3514"
                           xFract="0.15288656"
                           y3="1.51481"
                           yFract="0.17137346"
                           z3="4.11146"
                           zFract="0.49688159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21548"
                           xFract="0.02437768"
                           y3="0.03427"
                           yFract="0.00387703"
                           z3="5.6220"
                           zFract="0.67943463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26752"
                           xFract="0.14339705"
                           y3="1.7330"
                           yFract="0.19605772"
                           z3="6.9746"
                           zFract="0.84290018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6269"
                           xFract="0.97597829"
                           y3="3.11226"
                           yFract="0.35209614"
                           z3="0.17315"
                           zFract="0.02092567"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66023"
                           xFract="0.18782511"
                           y3="4.25796"
                           yFract="0.48171145"
                           z3="1.44941"
                           zFract="0.17516531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.63844"
                           xFract="0.97728383"
                           y3="2.87572"
                           yFract="0.3253359"
                           z3="2.74498"
                           zFract="0.33173861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6645"
                           xFract="0.18830818"
                           y3="4.24504"
                           yFract="0.48024979"
                           z3="4.18159"
                           zFract="0.505357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68981"
                           xFract="0.98309542"
                           y3="3.15744"
                           yFract="0.35720744"
                           z3="5.21307"
                           zFract="0.63001428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72879"
                           xFract="0.19558144"
                           y3="4.17644"
                           yFract="0.47248893"
                           z3="7.0728"
                           zFract="0.85476793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72197"
                           xFract="0.98673375"
                           y3="5.82039"
                           yFract="0.65847225"
                           z3="8.19743"
                           zFract="0.99068265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57328"
                           xFract="0.17798828"
                           y3="7.36383"
                           yFract="0.83308468"
                           z3="1.49309"
                           zFract="0.18044416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15893"
                           xFract="0.01798007"
                           y3="5.62628"
                           yFract="0.6365122"
                           z3="2.81343"
                           zFract="0.34001099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47139"
                           xFract="0.16646127"
                           y3="7.46417"
                           yFract="0.84443634"
                           z3="3.98884"
                           zFract="0.48206262"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.35594"
                           xFract="0.0402682"
                           y3="5.82079"
                           yFract="0.65851751"
                           z3="5.50677"
                           zFract="0.66550876"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47681"
                           xFract="0.16707444"
                           y3="7.42453"
                           yFract="0.83995179"
                           z3="7.03421"
                           zFract="0.85010421"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.65061"
                           xFract="0.29986876"
                           y3="0.05713"
                           yFract="0.00646323"
                           z3="8.24793"
                           zFract="0.99678572"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78367"
                           xFract="0.54118607"
                           y3="1.37305"
                           yFract="0.15533587"
                           z3="1.37406"
                           zFract="0.16605905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90146"
                           xFract="0.32824792"
                           y3="0.14223"
                           yFract="0.01609076"
                           z3="2.74551"
                           zFract="0.33180266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50954"
                           xFract="0.5101732"
                           y3="1.14034"
                           yFract="0.12900892"
                           z3="4.08983"
                           zFract="0.49426755"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.64703"
                           xFract="0.29946375"
                           y3="0.0590"
                           yFract="0.00667479"
                           z3="5.64332"
                           zFract="0.68201122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55933"
                           xFract="0.51580604"
                           y3="1.47138"
                           yFract="0.16646013"
                           z3="6.84522"
                           zFract="0.82726424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81098"
                           xFract="0.31801174"
                           y3="2.54844"
                           yFract="0.28831007"
                           z3="0.17205"
                           zFract="0.02079273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40129"
                           xFract="0.49792666"
                           y3="4.2013"
                           yFract="0.47530139"
                           z3="1.39154"
                           zFract="0.16817155"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07944"
                           xFract="0.34838315"
                           y3="2.78165"
                           yFract="0.31469358"
                           z3="2.64506"
                           zFract="0.319663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48097"
                           xFract="0.50694101"
                           y3="4.56279"
                           yFract="0.51619747"
                           z3="4.04719"
                           zFract="0.48911438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26745"
                           xFract="0.36965309"
                           y3="2.70045"
                           yFract="0.30550726"
                           z3="5.45166"
                           zFract="0.65884856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33728"
                           xFract="0.49068508"
                           y3="4.32866"
                           yFract="0.48970988"
                           z3="6.73231"
                           zFract="0.81361874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93366"
                           xFract="0.33189077"
                           y3="5.74571"
                           yFract="0.65002356"
                           z3="0.00986"
                           zFract="0.00119161"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35327"
                           xFract="0.49249406"
                           y3="7.73237"
                           yFract="0.87477834"
                           z3="1.24486"
                           zFract="0.15044486"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03079"
                           xFract="0.34287928"
                           y3="5.90022"
                           yFract="0.66750358"
                           z3="2.90043"
                           zFract="0.35052519"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23485"
                           xFract="0.47909697"
                           y3="7.48232"
                           yFract="0.84648969"
                           z3="4.25831"
                           zFract="0.51462883"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85984"
                           xFract="0.32353937"
                           y3="5.8855"
                           yFract="0.66583828"
                           z3="5.74579"
                           zFract="0.69439501"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33274"
                           xFract="0.49017146"
                           y3="7.56693"
                           yFract="0.85606178"
                           z3="6.96663"
                           zFract="0.84193698"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1771"
                           xFract="0.69882756"
                           y3="0.04613"
                           yFract="0.00521878"
                           z3="8.16157"
                           zFract="0.98634887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38214"
                           xFract="0.83515613"
                           y3="1.44175"
                           yFract="0.16310803"
                           z3="1.40324"
                           zFract="0.16958553"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0528"
                           xFract="0.68476526"
                           y3="8.65336"
                           yFract="0.97897176"
                           z3="2.79217"
                           zFract="0.33744166"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40605"
                           xFract="0.83786111"
                           y3="1.30473"
                           yFract="0.14760669"
                           z3="4.12733"
                           zFract="0.49879953"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92939"
                           xFract="0.67080364"
                           y3="8.78074"
                           yFract="0.99338251"
                           z3="5.61817"
                           zFract="0.67897177"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52853"
                           xFract="0.85171752"
                           y3="1.56989"
                           yFract="0.17760477"
                           z3="6.71032"
                           zFract="0.81096119"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9257"
                           xFract="0.67038618"
                           y3="3.05195"
                           yFract="0.34527315"
                           z3="8.11683"
                           zFract="0.98094191"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.17851"
                           xFract="0.81211906"
                           y3="4.63302"
                           yFract="0.52414273"
                           z3="1.42585"
                           zFract="0.17231801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97178"
                           xFract="0.6755993"
                           y3="2.95902"
                           yFract="0.3347598"
                           z3="2.85186"
                           zFract="0.34465536"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23361"
                           xFract="0.81835263"
                           y3="4.84947"
                           yFract="0.54863015"
                           z3="4.22909"
                           zFract="0.51109751"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91954"
                           xFract="0.66968929"
                           y3="2.90208"
                           yFract="0.32831806"
                           z3="5.29849"
                           zFract="0.64033753"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29844"
                           xFract="0.82568698"
                           y3="4.57645"
                           yFract="0.51774286"
                           z3="6.71145"
                           zFract="0.81109775"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73126"
                           xFract="0.6483888"
                           y3="6.18867"
                           yFract="0.7001365"
                           z3="8.04724"
                           zFract="0.97253176"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41769"
                           xFract="0.83917797"
                           y3="7.10427"
                           yFract="0.80372014"
                           z3="1.41178"
                           zFract="0.17061761"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70199"
                           xFract="0.64507743"
                           y3="6.13604"
                           yFract="0.69418236"
                           z3="2.69446"
                           zFract="0.32563313"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4565"
                           xFract="0.84356862"
                           y3="7.3754"
                           yFract="0.83439362"
                           z3="4.41156"
                           zFract="0.53314953"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67256"
                           xFract="0.64174795"
                           y3="6.06834"
                           yFract="0.68652333"
                           z3="5.55329"
                           zFract="0.67113084"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34639"
                           xFract="0.83111166"
                           y3="7.35002"
                           yFract="0.83152233"
                           z3="6.81706"
                           zFract="0.82386102"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;;s9;s6;;s1;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;s26s27;s4s10s12s22s24s28;s12s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s30s34;s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83575"
                           xFract="0.9996059"
                           y3="8.72083"
                           yFract="0.98660478"
                           z3="0.03908"
                           zFract="0.00472293"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18379"
                           xFract="0.13392451"
                           y3="1.49594"
                           yFract="0.16923866"
                           z3="1.45592"
                           zFract="0.17595206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76081"
                           xFract="0.99112779"
                           y3="8.71787"
                           yFract="0.98626991"
                           z3="2.57486"
                           zFract="0.31117913"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35317"
                           xFract="0.1530868"
                           y3="1.49807"
                           yFract="0.16947963"
                           z3="4.09738"
                           zFract="0.49517999"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22619"
                           xFract="0.02558932"
                           y3="0.03037"
                           yFract="0.00343582"
                           z3="5.63453"
                           zFract="0.68094892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2648"
                           xFract="0.14308933"
                           y3="1.73362"
                           yFract="0.19612787"
                           z3="6.98427"
                           zFract="0.84406882"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6118"
                           xFract="0.97427"
                           y3="3.10724"
                           yFract="0.35152822"
                           z3="0.16759"
                           zFract="0.02025373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65481"
                           xFract="0.18721193"
                           y3="4.27813"
                           yFract="0.48399332"
                           z3="1.44431"
                           zFract="0.17454896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.64293"
                           xFract="0.9777918"
                           y3="2.86667"
                           yFract="0.32431206"
                           z3="2.74109"
                           zFract="0.3312685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66501"
                           xFract="0.18836588"
                           y3="4.2518"
                           yFract="0.48101456"
                           z3="4.18277"
                           zFract="0.50549961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70775"
                           xFract="0.98512501"
                           y3="3.14731"
                           yFract="0.35606142"
                           z3="5.20271"
                           zFract="0.62876225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71513"
                           xFract="0.19403606"
                           y3="4.17513"
                           yFract="0.47234073"
                           z3="7.09696"
                           zFract="0.85768773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7199"
                           xFract="0.98649956"
                           y3="5.82193"
                           yFract="0.65864648"
                           z3="8.1855"
                           zFract="0.98924087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57789"
                           xFract="0.17850982"
                           y3="7.36081"
                           yFract="0.83274302"
                           z3="1.48363"
                           zFract="0.17930089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16977"
                           xFract="0.01920642"
                           y3="5.63813"
                           yFract="0.63785282"
                           z3="2.79445"
                           zFract="0.3377172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48335"
                           xFract="0.16781432"
                           y3="7.45823"
                           yFract="0.84376434"
                           z3="3.99132"
                           zFract="0.48236233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.36869"
                           xFract="0.04171063"
                           y3="5.82529"
                           yFract="0.6590266"
                           z3="5.50038"
                           zFract="0.66473651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4742"
                           xFract="0.16677917"
                           y3="7.42941"
                           yFract="0.84050387"
                           z3="7.04582"
                           zFract="0.85150732"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.67165"
                           xFract="0.30224906"
                           y3="0.05826"
                           yFract="0.00659107"
                           z3="8.25273"
                           zFract="0.99736581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79603"
                           xFract="0.54258438"
                           y3="1.37799"
                           yFract="0.15589474"
                           z3="1.36657"
                           zFract="0.16515386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89928"
                           xFract="0.32800129"
                           y3="0.14618"
                           yFract="0.01653763"
                           z3="2.72712"
                           zFract="0.32958018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48204"
                           xFract="0.50706207"
                           y3="1.1351"
                           yFract="0.12841611"
                           z3="4.10321"
                           zFract="0.49588456"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.65338"
                           xFract="0.30018214"
                           y3="0.05635"
                           yFract="0.00637499"
                           z3="5.64238"
                           zFract="0.68189761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55658"
                           xFract="0.51549492"
                           y3="1.47969"
                           yFract="0.16740026"
                           z3="6.84303"
                           zFract="0.82699957"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81968"
                           xFract="0.31899599"
                           y3="2.54805"
                           yFract="0.28826595"
                           z3="0.17226"
                           zFract="0.02081811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40666"
                           xFract="0.49853418"
                           y3="4.21602"
                           yFract="0.4769667"
                           z3="1.39006"
                           zFract="0.16799269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08776"
                           xFract="0.34932441"
                           y3="2.79956"
                           yFract="0.31671977"
                           z3="2.65144"
                           zFract="0.32043404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47568"
                           xFract="0.50634255"
                           y3="4.56104"
                           yFract="0.51599949"
                           z3="4.03508"
                           zFract="0.48765085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27126"
                           xFract="0.37008413"
                           y3="2.71879"
                           yFract="0.3075821"
                           z3="5.4489"
                           zFract="0.65851501"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34412"
                           xFract="0.4914589"
                           y3="4.32776"
                           yFract="0.48960806"
                           z3="6.74143"
                           zFract="0.81472092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94568"
                           xFract="0.33325061"
                           y3="5.74573"
                           yFract="0.65002582"
                           z3="0.0007"
                           zFract="0.0000846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35638"
                           xFract="0.4928459"
                           y3="7.73495"
                           yFract="0.87507022"
                           z3="1.24365"
                           zFract="0.15029863"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03884"
                           xFract="0.34378999"
                           y3="5.89209"
                           yFract="0.66658382"
                           z3="2.91285"
                           zFract="0.35202618"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23709"
                           xFract="0.47935039"
                           y3="7.47895"
                           yFract="0.84610843"
                           z3="4.26706"
                           zFract="0.51568629"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86138"
                           xFract="0.32371359"
                           y3="5.86179"
                           yFract="0.66315592"
                           z3="5.74867"
                           zFract="0.69474306"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34038"
                           xFract="0.49103579"
                           y3="7.56189"
                           yFract="0.8554916"
                           z3="6.97905"
                           zFract="0.84343797"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.16436"
                           xFract="0.69738626"
                           y3="0.05479"
                           yFract="0.0061985"
                           z3="8.15336"
                           zFract="0.98535666"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38035"
                           xFract="0.83495362"
                           y3="1.45253"
                           yFract="0.1643276"
                           z3="1.4075"
                           zFract="0.17010036"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04007"
                           xFract="0.68332509"
                           y3="8.65807"
                           yFract="0.97950461"
                           z3="2.79336"
                           zFract="0.33758547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41369"
                           xFract="0.83872544"
                           y3="1.29842"
                           yFract="0.14689283"
                           z3="4.13478"
                           zFract="0.49969988"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9050"
                           xFract="0.66804435"
                           y3="8.78796"
                           yFract="0.99419933"
                           z3="5.61738"
                           zFract="0.67887629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52998"
                           xFract="0.85188156"
                           y3="1.57133"
                           yFract="0.17776768"
                           z3="6.72114"
                           zFract="0.81226882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92177"
                           xFract="0.66994157"
                           y3="3.06182"
                           yFract="0.34638976"
                           z3="8.10574"
                           zFract="0.97960165"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.17158"
                           xFract="0.81133506"
                           y3="4.63785"
                           yFract="0.52468916"
                           z3="1.43587"
                           zFract="0.17352896"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97932"
                           xFract="0.67645232"
                           y3="2.96443"
                           yFract="0.33537184"
                           z3="2.8491"
                           zFract="0.34432181"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23759"
                           xFract="0.8188029"
                           y3="4.83833"
                           yFract="0.54736986"
                           z3="4.22914"
                           zFract="0.51110355"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92217"
                           xFract="0.66998683"
                           y3="2.90551"
                           yFract="0.3287061"
                           z3="5.30506"
                           zFract="0.64113154"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30115"
                           xFract="0.82599357"
                           y3="4.56517"
                           yFract="0.51646673"
                           z3="6.71738"
                           zFract="0.81181441"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.72996"
                           xFract="0.64824173"
                           y3="6.17292"
                           yFract="0.69835467"
                           z3="8.03458"
                           zFract="0.97100176"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40954"
                           xFract="0.83825594"
                           y3="7.10524"
                           yFract="0.80382988"
                           z3="1.40699"
                           zFract="0.17003873"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69166"
                           xFract="0.64390877"
                           y3="6.12177"
                           yFract="0.69256797"
                           z3="2.70978"
                           zFract="0.32748459"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44737"
                           xFract="0.84253572"
                           y3="7.36821"
                           yFract="0.8335802"
                           z3="4.39787"
                           zFract="0.53149505"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67745"
                           xFract="0.64230117"
                           y3="6.06978"
                           yFract="0.68668624"
                           z3="5.55481"
                           zFract="0.67131453"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33557"
                           xFract="0.82988757"
                           y3="7.34859"
                           yFract="0.83136055"
                           z3="6.82687"
                           zFract="0.82504659"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;;;s7;;s9;s6;;;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;s26s27;s4s10s22s24s28;s12s29;s8s14s26;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s34;s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s1s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82777"
                           xFract="0.99870311"
                           y3="8.72174"
                           yFract="0.98670773"
                           z3="0.02616"
                           zFract="0.00316151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16384"
                           xFract="0.13166753"
                           y3="1.48572"
                           yFract="0.16808245"
                           z3="1.45349"
                           zFract="0.17565839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7558"
                           xFract="0.990561"
                           y3="8.71987"
                           yFract="0.98649617"
                           z3="2.58177"
                           zFract="0.31201422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35531"
                           xFract="0.15332891"
                           y3="1.48163"
                           yFract="0.16761974"
                           z3="4.08297"
                           zFract="0.4934385"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23556"
                           xFract="0.02664937"
                           y3="0.02591"
                           yFract="0.00293125"
                           z3="5.6467"
                           zFract="0.6824197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26143"
                           xFract="0.14270808"
                           y3="1.73392"
                           yFract="0.19616181"
                           z3="6.99299"
                           zFract="0.84512266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.59679"
                           xFract="0.97257189"
                           y3="3.1028"
                           yFract="0.35102591"
                           z3="0.16124"
                           zFract="0.01948631"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64859"
                           xFract="0.18650825"
                           y3="4.29879"
                           yFract="0.48633063"
                           z3="1.43911"
                           zFract="0.17392052"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.64758"
                           xFract="0.97831786"
                           y3="2.85989"
                           yFract="0.32354502"
                           z3="2.73789"
                           zFract="0.33088177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66641"
                           xFract="0.18852427"
                           y3="4.25832"
                           yFract="0.48175218"
                           z3="4.18347"
                           zFract="0.50558421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7257"
                           xFract="0.98715573"
                           y3="3.13689"
                           yFract="0.35488258"
                           z3="5.19359"
                           zFract="0.62766007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69993"
                           xFract="0.19231645"
                           y3="4.17363"
                           yFract="0.47217103"
                           z3="7.12015"
                           zFract="0.86049031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71943"
                           xFract="0.98644639"
                           y3="5.82308"
                           yFract="0.65877658"
                           z3="8.17368"
                           zFract="0.98781239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58231"
                           xFract="0.17900987"
                           y3="7.35654"
                           yFract="0.83225995"
                           z3="1.47339"
                           zFract="0.17806336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18069"
                           xFract="0.02044182"
                           y3="5.65092"
                           yFract="0.63929978"
                           z3="2.77525"
                           zFract="0.33539683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49536"
                           xFract="0.16917304"
                           y3="7.45187"
                           yFract="0.84304482"
                           z3="3.99451"
                           zFract="0.48274785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.38068"
                           xFract="0.04306708"
                           y3="5.82982"
                           yFract="0.65953909"
                           z3="5.4944"
                           zFract="0.66401381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47114"
                           xFract="0.16643298"
                           y3="7.43189"
                           yFract="0.84078444"
                           z3="7.05719"
                           zFract="0.85288141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.69405"
                           xFract="0.30478321"
                           y3="0.06112"
                           yFract="0.00691463"
                           z3="8.25818"
                           zFract="0.99802446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.80746"
                           xFract="0.54387748"
                           y3="1.38346"
                           yFract="0.15651357"
                           z3="1.35886"
                           zFract="0.16422208"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89679"
                           xFract="0.32771959"
                           y3="0.15031"
                           yFract="0.01700487"
                           z3="2.70797"
                           zFract="0.32726585"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45471"
                           xFract="0.50397017"
                           y3="1.13103"
                           yFract="0.12795566"
                           z3="4.11683"
                           zFract="0.49753057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.66124"
                           xFract="0.30107135"
                           y3="0.05454"
                           yFract="0.00617022"
                           z3="5.64102"
                           zFract="0.68173325"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55367"
                           xFract="0.51516571"
                           y3="1.48722"
                           yFract="0.16825215"
                           z3="6.84215"
                           zFract="0.82689322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83104"
                           xFract="0.32028116"
                           y3="2.54847"
                           yFract="0.28831346"
                           z3="0.17248"
                           zFract="0.0208447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41261"
                           xFract="0.49920731"
                           y3="4.23213"
                           yFract="0.47878925"
                           z3="1.38787"
                           zFract="0.16772802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09605"
                           xFract="0.35026227"
                           y3="2.8165"
                           yFract="0.31863623"
                           z3="2.65944"
                           zFract="0.32140086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47044"
                           xFract="0.50574973"
                           y3="4.55777"
                           yFract="0.51562955"
                           z3="4.0241"
                           zFract="0.48632389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27303"
                           xFract="0.37028437"
                           y3="2.73778"
                           yFract="0.30973048"
                           z3="5.44495"
                           zFract="0.65803764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35179"
                           xFract="0.49232663"
                           y3="4.3268"
                           yFract="0.48949946"
                           z3="6.75173"
                           zFract="0.81596571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95876"
                           xFract="0.33473038"
                           y3="5.7472"
                           yFract="0.65019212"
                           z3="8.26682"
                           zFract="0.99906863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35958"
                           xFract="0.49320792"
                           y3="7.7363"
                           yFract="0.87522295"
                           z3="1.24262"
                           zFract="0.15017415"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04608"
                           xFract="0.34460907"
                           y3="5.88441"
                           yFract="0.66571496"
                           z3="2.92366"
                           zFract="0.3533326"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23913"
                           xFract="0.47958118"
                           y3="7.47585"
                           yFract="0.84575772"
                           z3="4.27572"
                           zFract="0.51673288"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86314"
                           xFract="0.3239127"
                           y3="5.83865"
                           yFract="0.66053804"
                           z3="5.75025"
                           zFract="0.69493401"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3463"
                           xFract="0.49170553"
                           y3="7.55771"
                           yFract="0.85501871"
                           z3="6.99093"
                           zFract="0.8448737"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.15117"
                           xFract="0.69589405"
                           y3="0.06324"
                           yFract="0.00715447"
                           z3="8.1455"
                           zFract="0.98440676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37758"
                           xFract="0.83464024"
                           y3="1.46324"
                           yFract="0.16553924"
                           z3="1.41122"
                           zFract="0.17054994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02735"
                           xFract="0.68188605"
                           y3="8.66243"
                           yFract="0.97999787"
                           z3="2.79452"
                           zFract="0.33772566"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42151"
                           xFract="0.83961013"
                           y3="1.29183"
                           yFract="0.14614729"
                           z3="4.14256"
                           zFract="0.50064012"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88072"
                           xFract="0.66529751"
                           y3="8.79553"
                           yFract="0.99505574"
                           z3="5.61595"
                           zFract="0.67870347"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5311"
                           xFract="0.85200827"
                           y3="1.57298"
                           yFract="0.17795434"
                           z3="6.73265"
                           zFract="0.81365983"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91851"
                           xFract="0.66957276"
                           y3="3.07136"
                           yFract="0.34746904"
                           z3="8.09503"
                           zFract="0.97830732"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.16419"
                           xFract="0.81049901"
                           y3="4.64226"
                           yFract="0.52518807"
                           z3="1.44585"
                           zFract="0.17473507"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98699"
                           xFract="0.67732004"
                           y3="2.96979"
                           yFract="0.33597823"
                           z3="2.84624"
                           zFract="0.34397617"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24139"
                           xFract="0.8192328"
                           y3="4.82631"
                           yFract="0.54601001"
                           z3="4.22836"
                           zFract="0.51100929"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92486"
                           xFract="0.67029115"
                           y3="2.90919"
                           yFract="0.32912243"
                           z3="5.31228"
                           zFract="0.64200409"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30373"
                           xFract="0.82628545"
                           y3="4.55357"
                           yFract="0.5151544"
                           z3="6.7235"
                           zFract="0.81255403"/>
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                           id="a49"
                           x3="5.72899"
                           xFract="0.64813199"
                           y3="6.15463"
                           yFract="0.69628549"
                           z3="8.02398"
                           zFract="0.96972072"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40131"
                           xFract="0.83732487"
                           y3="7.10697"
                           yFract="0.8040256"
                           z3="1.40188"
                           zFract="0.16942117"/>
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                           id="a51"
                           x3="5.68087"
                           xFract="0.64268808"
                           y3="6.10752"
                           yFract="0.69095584"
                           z3="2.7253"
                           zFract="0.32936023"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43892"
                           xFract="0.84157976"
                           y3="7.36062"
                           yFract="0.83272152"
                           z3="4.38271"
                           zFract="0.52966292"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68215"
                           xFract="0.64283289"
                           y3="6.07104"
                           yFract="0.68682878"
                           z3="5.55633"
                           zFract="0.67149823"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32665"
                           xFract="0.82887843"
                           y3="7.34671"
                           yFract="0.83114786"
                           z3="6.83662"
                           zFract="0.8262249"/>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;;;s7;;s9;s6;;;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;s26s27;s4s10s22s24s28;s12s29;s12s18s30;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s31s34;s31s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s1s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81891"
                           xFract="0.99770076"
                           y3="8.72315"
                           yFract="0.98686724"
                           z3="0.01322"
                           zFract="0.00159767"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14476"
                           xFract="0.12950897"
                           y3="1.47548"
                           yFract="0.16692398"
                           z3="1.45057"
                           zFract="0.1753055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75039"
                           xFract="0.98994896"
                           y3="8.72135"
                           yFract="0.98666361"
                           z3="2.59017"
                           zFract="0.31302939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35784"
                           xFract="0.15361513"
                           y3="1.46553"
                           yFract="0.16579831"
                           z3="4.06834"
                           zFract="0.49167042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24349"
                           xFract="0.02754651"
                           y3="0.02088"
                           yFract="0.0023622"
                           z3="5.65835"
                           zFract="0.68382763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25751"
                           xFract="0.1422646"
                           y3="1.7339"
                           yFract="0.19615954"
                           z3="7.00078"
                           zFract="0.8460641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.58198"
                           xFract="0.9708964"
                           y3="3.09903"
                           yFract="0.3505994"
                           z3="0.15421"
                           zFract="0.01863672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64169"
                           xFract="0.18572764"
                           y3="4.31969"
                           yFract="0.48869509"
                           z3="1.4338"
                           zFract="0.17327879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.65237"
                           xFract="0.97885976"
                           y3="2.85554"
                           yFract="0.3230529"
                           z3="2.73545"
                           zFract="0.33058689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66865"
                           xFract="0.18877768"
                           y3="4.26456"
                           yFract="0.48245812"
                           z3="4.18358"
                           zFract="0.5055975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74354"
                           xFract="0.989174"
                           y3="3.12619"
                           yFract="0.35367207"
                           z3="5.18583"
                           zFract="0.62672225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68326"
                           xFract="0.19043054"
                           y3="4.17195"
                           yFract="0.47198097"
                           z3="7.14226"
                           zFract="0.86316236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72051"
                           xFract="0.98656858"
                           y3="5.82385"
                           yFract="0.65886369"
                           z3="8.1621"
                           zFract="0.98641292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58649"
                           xFract="0.17948276"
                           y3="7.35107"
                           yFract="0.83164111"
                           z3="1.46243"
                           zFract="0.17673881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1915"
                           xFract="0.02166477"
                           y3="5.66462"
                           yFract="0.64084968"
                           z3="2.75603"
                           zFract="0.33307404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50739"
                           xFract="0.17053402"
                           y3="7.4452"
                           yFract="0.84229023"
                           z3="3.99834"
                           zFract="0.48321072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.39176"
                           xFract="0.04432059"
                           y3="5.83436"
                           yFract="0.66005271"
                           z3="5.48887"
                           zFract="0.6633455"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46788"
                           xFract="0.16606417"
                           y3="7.43193"
                           yFract="0.84078897"
                           z3="7.06827"
                           zFract="0.85422046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71757"
                           xFract="0.30744408"
                           y3="0.06573"
                           yFract="0.00743617"
                           z3="8.26419"
                           zFract="0.99875078"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.81782"
                           xFract="0.54504952"
                           y3="1.38952"
                           yFract="0.15719915"
                           z3="1.35105"
                           zFract="0.16327822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89403"
                           xFract="0.32740735"
                           y3="0.15458"
                           yFract="0.01748794"
                           z3="2.68809"
                           zFract="0.32486329"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42767"
                           xFract="0.50091108"
                           y3="1.1282"
                           yFract="0.1276355"
                           z3="4.13052"
                           zFract="0.49918505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.67052"
                           xFract="0.30212122"
                           y3="0.05356"
                           yFract="0.00605935"
                           z3="5.63936"
                           zFract="0.68153264"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55049"
                           xFract="0.51480595"
                           y3="1.4940"
                           yFract="0.16901918"
                           z3="6.84257"
                           zFract="0.82694398"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84485"
                           xFract="0.32184352"
                           y3="2.54969"
                           yFract="0.28845148"
                           z3="0.17284"
                           zFract="0.0208882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41914"
                           xFract="0.49994606"
                           y3="4.24952"
                           yFract="0.48075662"
                           z3="1.38496"
                           zFract="0.16737634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1042"
                           xFract="0.3511843"
                           y3="2.83242"
                           yFract="0.32043729"
                           z3="2.66888"
                           zFract="0.32254171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46544"
                           xFract="0.50518408"
                           y3="4.55279"
                           yFract="0.51506615"
                           z3="4.01456"
                           zFract="0.48517095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27268"
                           xFract="0.37024477"
                           y3="2.75736"
                           yFract="0.3119456"
                           z3="5.43985"
                           zFract="0.65742129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36024"
                           xFract="0.49328259"
                           y3="4.32582"
                           yFract="0.48938859"
                           z3="6.76313"
                           zFract="0.81734343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97283"
                           xFract="0.33632215"
                           y3="5.75014"
                           yFract="0.65052473"
                           z3="8.25919"
                           zFract="0.99814652"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36295"
                           xFract="0.49358918"
                           y3="7.73629"
                           yFract="0.87522182"
                           z3="1.24182"
                           zFract="0.15007747"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05233"
                           xFract="0.34531614"
                           y3="5.87739"
                           yFract="0.66492078"
                           z3="2.93267"
                           zFract="0.35442148"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24088"
                           xFract="0.47977916"
                           y3="7.47303"
                           yFract="0.84543869"
                           z3="4.28422"
                           zFract="0.51776013"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86511"
                           xFract="0.32413557"
                           y3="5.81627"
                           yFract="0.65800615"
                           z3="5.75054"
                           zFract="0.69496906"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35042"
                           xFract="0.49217163"
                           y3="7.55441"
                           yFract="0.85464537"
                           z3="7.00213"
                           zFract="0.84622726"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13769"
                           xFract="0.69436903"
                           y3="0.07144"
                           yFract="0.00808215"
                           z3="8.13807"
                           zFract="0.98350882"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37375"
                           xFract="0.83420695"
                           y3="1.47367"
                           yFract="0.16671921"
                           z3="1.41433"
                           zFract="0.17092579"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01471"
                           xFract="0.68045606"
                           y3="8.66647"
                           yFract="0.98045492"
                           z3="2.7957"
                           zFract="0.33786827"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42942"
                           xFract="0.84050501"
                           y3="1.28497"
                           yFract="0.1453712"
                           z3="4.1507"
                           zFract="0.50162386"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85692"
                           xFract="0.66260496"
                           y3="8.80331"
                           yFract="0.9959359"
                           z3="5.61389"
                           zFract="0.67845452"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53187"
                           xFract="0.85209538"
                           y3="1.5748"
                           yFract="0.17816024"
                           z3="6.74467"
                           zFract="0.81511248"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91597"
                           xFract="0.66928541"
                           y3="3.0805"
                           yFract="0.34850307"
                           z3="8.08486"
                           zFract="0.97707824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.15649"
                           xFract="0.80962789"
                           y3="4.64621"
                           yFract="0.52563494"
                           z3="1.45568"
                           zFract="0.17592305"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99471"
                           xFract="0.67819342"
                           y3="2.97502"
                           yFract="0.33656991"
                           z3="2.84341"
                           zFract="0.34363416"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24514"
                           xFract="0.81965704"
                           y3="4.81351"
                           yFract="0.54456192"
                           z3="4.22676"
                           zFract="0.51081593"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9276"
                           xFract="0.67060113"
                           y3="2.91304"
                           yFract="0.32955799"
                           z3="5.32002"
                           zFract="0.64293949"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30624"
                           xFract="0.82656941"
                           y3="4.54171"
                           yFract="0.51381265"
                           z3="6.72963"
                           zFract="0.81329486"/>
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                           id="a49"
                           x3="5.72836"
                           xFract="0.64806072"
                           y3="6.13379"
                           yFract="0.69392782"
                           z3="8.01561"
                           zFract="0.96870919"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39295"
                           xFract="0.83637908"
                           y3="7.10946"
                           yFract="0.8043073"
                           z3="1.39651"
                           zFract="0.16877219"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6698"
                           xFract="0.64143571"
                           y3="6.09353"
                           yFract="0.68937312"
                           z3="2.74084"
                           zFract="0.33123828"/>
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                           id="a52"
                           x3="7.43115"
                           xFract="0.84070072"
                           y3="7.35272"
                           yFract="0.83182778"
                           z3="4.36632"
                           zFract="0.52768215"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68665"
                           xFract="0.64334198"
                           y3="6.07202"
                           yFract="0.68693965"
                           z3="5.55777"
                           zFract="0.67167226"/>
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                           id="a54"
                           x3="7.31964"
                           xFract="0.82808538"
                           y3="7.3445"
                           yFract="0.83089784"
                           z3="6.84605"
                           zFract="0.82736454"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;;;s7;;s9;s6;;;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s2s4s8s10s20s21s22s25s26;s26s27;s4s10s22s24s28;s29;s12s18s30;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s31s34;s31s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s1s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80915"
                           xFract="0.99659659"
                           y3="8.72509"
                           yFract="0.98708672"
                           z3="0.00044"
                           zFract="0.00005318"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.12687"
                           xFract="0.12748504"
                           y3="1.46536"
                           yFract="0.16577908"
                           z3="1.44695"
                           zFract="0.17486801"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74461"
                           xFract="0.98929506"
                           y3="8.72212"
                           yFract="0.98675072"
                           z3="2.59994"
                           zFract="0.31421012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36076"
                           xFract="0.15394548"
                           y3="1.44983"
                           yFract="0.16402214"
                           z3="4.05358"
                           zFract="0.48988663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24987"
                           xFract="0.02826829"
                           y3="0.01533"
                           yFract="0.00173431"
                           z3="5.66935"
                           zFract="0.68515702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25315"
                           xFract="0.14177134"
                           y3="1.73355"
                           yFract="0.19611995"
                           z3="7.00765"
                           zFract="0.84689436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.56748"
                           xFract="0.96925599"
                           y3="3.09602"
                           yFract="0.35025888"
                           z3="0.14664"
                           zFract="0.01772186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63426"
                           xFract="0.18488707"
                           y3="4.3406"
                           yFract="0.49106068"
                           z3="1.42834"
                           zFract="0.17261894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.65729"
                           xFract="0.97941637"
                           y3="2.85372"
                           yFract="0.322847"
                           z3="2.73386"
                           zFract="0.33039473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67167"
                           xFract="0.18911934"
                           y3="4.27051"
                           yFract="0.48313126"
                           z3="4.18303"
                           zFract="0.50553103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76115"
                           xFract="0.99116626"
                           y3="3.11524"
                           yFract="0.35243327"
                           z3="5.17955"
                           zFract="0.6259633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66523"
                           xFract="0.18839077"
                           y3="4.17015"
                           yFract="0.47177733"
                           z3="7.16321"
                           zFract="0.86569423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72305"
                           xFract="0.98685593"
                           y3="5.82422"
                           yFract="0.65890555"
                           z3="8.15092"
                           zFract="0.98506178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59038"
                           xFract="0.17992284"
                           y3="7.34449"
                           yFract="0.83089671"
                           z3="1.45083"
                           zFract="0.17533692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20204"
                           xFract="0.02285719"
                           y3="5.6792"
                           yFract="0.64249915"
                           z3="2.73699"
                           zFract="0.330773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5194"
                           xFract="0.17189273"
                           y3="7.43834"
                           yFract="0.84151414"
                           z3="4.0027"
                           zFract="0.48373764"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.40176"
                           xFract="0.0454519"
                           y3="5.8389"
                           yFract="0.66056633"
                           z3="5.48386"
                           zFract="0.66274002"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46466"
                           xFract="0.16569989"
                           y3="7.42959"
                           yFract="0.84052424"
                           z3="7.07902"
                           zFract="0.85551963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.74195"
                           xFract="0.31020224"
                           y3="0.07206"
                           yFract="0.00815229"
                           z3="8.27064"
                           zFract="0.99953028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.82702"
                           xFract="0.54609034"
                           y3="1.3962"
                           yFract="0.15795487"
                           z3="1.34322"
                           zFract="0.16233194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89107"
                           xFract="0.32707248"
                           y3="0.15894"
                           yFract="0.0179812"
                           z3="2.66756"
                           zFract="0.32238219"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40103"
                           xFract="0.49789724"
                           y3="1.12666"
                           yFract="0.12746128"
                           z3="4.14413"
                           zFract="0.50082986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68109"
                           xFract="0.30331702"
                           y3="0.05338"
                           yFract="0.00603899"
                           z3="5.63753"
                           zFract="0.68131148"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54696"
                           xFract="0.51440659"
                           y3="1.50012"
                           yFract="0.16971155"
                           z3="6.84425"
                           zFract="0.82714701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86091"
                           xFract="0.32366042"
                           y3="2.55173"
                           yFract="0.28868227"
                           z3="0.17349"
                           zFract="0.02096676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42621"
                           xFract="0.50074591"
                           y3="4.26807"
                           yFract="0.48285522"
                           z3="1.38134"
                           zFract="0.16693885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11211"
                           xFract="0.35207917"
                           y3="2.84724"
                           yFract="0.3221139"
                           z3="2.67956"
                           zFract="0.32383242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4608"
                           xFract="0.50465914"
                           y3="4.54592"
                           yFract="0.51428894"
                           z3="4.00674"
                           zFract="0.48422588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27021"
                           xFract="0.36996534"
                           y3="2.77744"
                           yFract="0.31421729"
                           z3="5.43373"
                           zFract="0.65668167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36938"
                           xFract="0.49431662"
                           y3="4.3248"
                           yFract="0.48927319"
                           z3="6.77554"
                           zFract="0.81884321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9878"
                           xFract="0.33801573"
                           y3="5.75454"
                           yFract="0.65102251"
                           z3="8.25238"
                           zFract="0.99732351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36657"
                           xFract="0.49399872"
                           y3="7.73481"
                           yFract="0.87505438"
                           z3="1.2413"
                           zFract="0.15001462"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05744"
                           xFract="0.34589425"
                           y3="5.87119"
                           yFract="0.66421936"
                           z3="2.93973"
                           zFract="0.3552747"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24226"
                           xFract="0.47993528"
                           y3="7.47049"
                           yFract="0.84515134"
                           z3="4.29248"
                           zFract="0.51875837"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86729"
                           xFract="0.3243822"
                           y3="5.79476"
                           yFract="0.65557268"
                           z3="5.74963"
                           zFract="0.69485908"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3527"
                           xFract="0.49242958"
                           y3="7.55195"
                           yFract="0.85436707"
                           z3="7.01253"
                           zFract="0.84748412"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12405"
                           xFract="0.69282591"
                           y3="0.07936"
                           yFract="0.00897815"
                           z3="8.13112"
                           zFract="0.9826689"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36882"
                           xFract="0.83364921"
                           y3="1.4836"
                           yFract="0.16784261"
                           z3="1.41678"
                           zFract="0.17122188"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00221"
                           xFract="0.67904191"
                           y3="8.67022"
                           yFract="0.98087917"
                           z3="2.79697"
                           zFract="0.33802175"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43732"
                           xFract="0.84139875"
                           y3="1.27789"
                           yFract="0.14457023"
                           z3="4.15917"
                           zFract="0.50264748"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83394"
                           xFract="0.66000519"
                           y3="8.81113"
                           yFract="0.9968206"
                           z3="5.61122"
                           zFract="0.67813184"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53228"
                           xFract="0.85214176"
                           y3="1.57675"
                           yFract="0.17838085"
                           z3="6.75703"
                           zFract="0.81660623"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91418"
                           xFract="0.6690829"
                           y3="3.08913"
                           yFract="0.3494794"
                           z3="8.0754"
                           zFract="0.97593498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1486"
                           xFract="0.80873528"
                           y3="4.64973"
                           yFract="0.52603317"
                           z3="1.46526"
                           zFract="0.17708082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00241"
                           xFract="0.67906454"
                           y3="2.98005"
                           yFract="0.33713896"
                           z3="2.84069"
                           zFract="0.34330544"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24894"
                           xFract="0.82008695"
                           y3="4.80002"
                           yFract="0.54303577"
                           z3="4.22435"
                           zFract="0.51052467"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93037"
                           xFract="0.67091451"
                           y3="2.9170"
                           yFract="0.33000599"
                           z3="5.32817"
                           zFract="0.64392445"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30877"
                           xFract="0.82685563"
                           y3="4.5297"
                           yFract="0.51245394"
                           z3="6.73559"
                           zFract="0.81401514"/>
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                           id="a49"
                           x3="5.72808"
                           xFract="0.64802904"
                           y3="6.11046"
                           yFract="0.69128845"
                           z3="8.00958"
                           zFract="0.96798044"/>
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                           id="a50"
                           x3="7.38442"
                           xFract="0.83541407"
                           y3="7.1127"
                           yFract="0.80467384"
                           z3="1.3909"
                           zFract="0.16809421"/>
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                           id="a51"
                           x3="5.65867"
                           xFract="0.64017655"
                           y3="6.08009"
                           yFract="0.68785263"
                           z3="2.75625"
                           zFract="0.33310062"/>
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                           id="a52"
                           x3="7.42409"
                           xFract="0.83990201"
                           y3="7.3446"
                           yFract="0.83090915"
                           z3="4.34891"
                           zFract="0.5255781"/>
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                           id="a53"
                           x3="5.69095"
                           xFract="0.64382845"
                           y3="6.0726"
                           yFract="0.68700527"
                           z3="5.55906"
                           zFract="0.67182816"/>
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                           id="a54"
                           x3="7.31448"
                           xFract="0.82750162"
                           y3="7.34209"
                           yFract="0.83062519"
                           z3="6.85495"
                           zFract="0.82844014"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;;;s7;;s9;s6;;;s8s10s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s4s5s6s19s22;s23;s2s8s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s28;s29;s12s18s30;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s31s34;s31s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s1s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46;s28s30s34s36s46s48s49s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79852"
                           xFract="0.995394"
                           y3="8.72753"
                           yFract="0.98736276"
                           z3="8.26253"
                           zFract="0.99855017"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11041"
                           xFract="0.12562288"
                           y3="1.45547"
                           yFract="0.1646602"
                           z3="1.44249"
                           zFract="0.174329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73849"
                           xFract="0.98860269"
                           y3="8.72205"
                           yFract="0.9867428"
                           z3="2.61095"
                           zFract="0.31554071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36407"
                           xFract="0.15431994"
                           y3="1.43457"
                           yFract="0.16229575"
                           z3="4.03882"
                           zFract="0.48810284"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25469"
                           xFract="0.02881358"
                           y3="0.00928"
                           yFract="0.00104986"
                           z3="5.67956"
                           zFract="0.68639092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24849"
                           xFract="0.14124415"
                           y3="1.73287"
                           yFract="0.19604302"
                           z3="7.01368"
                           zFract="0.84762311"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.55339"
                           xFract="0.96766196"
                           y3="3.09385"
                           yFract="0.35001338"
                           z3="0.13867"
                           zFract="0.01675866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62647"
                           xFract="0.18400577"
                           y3="4.36128"
                           yFract="0.49340025"
                           z3="1.4227"
                           zFract="0.17193733"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66234"
                           xFract="0.97998769"
                           y3="2.85451"
                           yFract="0.32293637"
                           z3="2.73314"
                           zFract="0.33030771"/>
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                           id="a10"
                           x3="1.67537"
                           xFract="0.18953793"
                           y3="4.27614"
                           yFract="0.48376819"
                           z3="4.18172"
                           zFract="0.50537271"/>
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                           id="a11"
                           x3="8.77844"
                           xFract="0.99312231"
                           y3="3.10405"
                           yFract="0.35116733"
                           z3="5.17484"
                           zFract="0.62539408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64596"
                           xFract="0.18621072"
                           y3="4.16829"
                           yFract="0.47156691"
                           z3="7.18288"
                           zFract="0.86807141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72698"
                           xFract="0.98730054"
                           y3="5.82419"
                           yFract="0.65890215"
                           z3="8.14029"
                           zFract="0.98377712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59397"
                           xFract="0.18032898"
                           y3="7.33691"
                           yFract="0.83003917"
                           z3="1.43864"
                           zFract="0.17386372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21211"
                           xFract="0.02399642"
                           y3="5.69461"
                           yFract="0.64424251"
                           z3="2.71833"
                           zFract="0.32851788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53137"
                           xFract="0.17324692"
                           y3="7.43141"
                           yFract="0.84073014"
                           z3="4.0075"
                           zFract="0.48431773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.41053"
                           xFract="0.04644407"
                           y3="5.8434"
                           yFract="0.66107542"
                           z3="5.4794"
                           zFract="0.66220102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46174"
                           xFract="0.16536954"
                           y3="7.42498"
                           yFract="0.8400027"
                           z3="7.08939"
                           zFract="0.85677287"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.76691"
                           xFract="0.31302601"
                           y3="0.08006"
                           yFract="0.00905735"
                           z3="0.00285"
                           zFract="0.00034443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.83494"
                           xFract="0.54698634"
                           y3="1.40355"
                           yFract="0.15878639"
                           z3="1.33548"
                           zFract="0.16139654"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88796"
                           xFract="0.32672064"
                           y3="0.16336"
                           yFract="0.01848124"
                           z3="2.64647"
                           zFract="0.3198334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37488"
                           xFract="0.49493884"
                           y3="1.12645"
                           yFract="0.12743752"
                           z3="4.15748"
                           zFract="0.50244324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69276"
                           xFract="0.30463727"
                           y3="0.05394"
                           yFract="0.00610234"
                           z3="5.63569"
                           zFract="0.68108911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54297"
                           xFract="0.5139552"
                           y3="1.50566"
                           yFract="0.1703383"
                           z3="6.8471"
                           zFract="0.82749144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87896"
                           xFract="0.32570245"
                           y3="2.55458"
                           yFract="0.2890047"
                           z3="0.17451"
                           zFract="0.02109003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43378"
                           xFract="0.50160232"
                           y3="4.28761"
                           yFract="0.48506581"
                           z3="1.37704"
                           zFract="0.16641919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1197"
                           xFract="0.35293784"
                           y3="2.86094"
                           yFract="0.32366381"
                           z3="2.69126"
                           zFract="0.3252464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45667"
                           xFract="0.50419191"
                           y3="4.53707"
                           yFract="0.51328772"
                           z3="4.00086"
                           zFract="0.48351527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26561"
                           xFract="0.36944493"
                           y3="2.79792"
                           yFract="0.31653423"
                           z3="5.42673"
                           zFract="0.6558357"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.495414"
                           y3="4.32375"
                           yFract="0.4891544"
                           z3="6.78881"
                           zFract="0.82044693"/>
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                           xFract="0.33979869"
                           y3="5.76032"
                           yFract="0.65167642"
                           z3="8.2464"
                           zFract="0.99660081"/>
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                           xFract="0.49444672"
                           y3="7.73178"
                           yFract="0.87471159"
                           z3="1.24113"
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                           xFract="0.3463298"
                           y3="5.86599"
                           yFract="0.66363107"
                           z3="2.9447"
                           zFract="0.35587534"/>
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                           xFract="0.48004275"
                           y3="7.46821"
                           yFract="0.84489339"
                           z3="4.30042"
                           zFract="0.51971794"/>
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                           y3="5.77424"
                           yFract="0.65325121"
                           z3="5.74757"
                           zFract="0.69461012"/>
                     <atom elementType="Cu"
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                           xFract="0.49248162"
                           y3="7.55025"
                           yFract="0.85417474"
                           z3="7.02202"
                           zFract="0.84863102"/>
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                           xFract="0.69128392"
                           y3="0.08692"
                           yFract="0.00983343"
                           z3="8.1247"
                           zFract="0.98189302"/>
                     <atom elementType="Cu"
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                           xFract="0.83296476"
                           y3="1.49287"
                           yFract="0.16889134"
                           z3="1.41855"
                           zFract="0.17143579"/>
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                           xFract="0.67764926"
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                           yFract="0.981274"
                           z3="2.79839"
                           zFract="0.33819336"/>
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                           id="a40"
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                           xFract="0.84228231"
                           y3="1.27063"
                           yFract="0.14374889"
                           z3="4.16797"
                           zFract="0.50371099"/>
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                           xFract="0.65753439"
                           y3="8.81886"
                           yFract="0.99769511"
                           z3="5.60797"
                           zFract="0.67773907"/>
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                           xFract="0.85214402"
                           y3="1.57878"
                           yFract="0.17861051"
                           z3="6.76955"
                           zFract="0.8181193"/>
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                           xFract="0.66896751"
                           y3="3.09713"
                           yFract="0.35038445"
                           z3="8.06682"
                           zFract="0.97489806"/>
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                           xFract="0.80783475"
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                           yFract="0.52638388"
                           z3="1.47449"
                           zFract="0.1781963"/>
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                           xFract="0.67992208"
                           y3="2.98478"
                           yFract="0.33767408"
                           z3="2.8382"
                           zFract="0.34300451"/>
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                           xFract="0.82053269"
                           y3="4.78595"
                           yFract="0.54144401"
                           z3="4.22118"
                           zFract="0.51014157"/>
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                           xFract="0.67123015"
                           y3="2.92099"
                           yFract="0.33045739"
                           z3="5.33661"
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                           y3="4.51765"
                           yFract="0.5110907"
                           z3="6.74121"
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                           xFract="0.64803583"
                           y3="6.08479"
                           yFract="0.68838435"
                           z3="8.00595"
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                           xFract="0.83442529"
                           y3="7.11666"
                           yFract="0.80512185"
                           z3="1.3851"
                           zFract="0.16739326"/>
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                           xFract="0.6389321"
                           y3="6.06741"
                           yFract="0.68641812"
                           z3="2.77138"
                           zFract="0.33492913"/>
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                           xFract="0.83918136"
                           y3="7.33633"
                           yFract="0.82997355"
                           z3="4.33067"
                           zFract="0.52337374"/>
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                           x3="5.69504"
                           xFract="0.64429116"
                           y3="6.0727"
                           yFract="0.68701658"
                           z3="5.56013"
                           zFract="0.67195747"/>
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                           xFract="0.82711697"
                           y3="7.33956"
                           yFract="0.83033897"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="8.78704"
                           xFract="0.99409525"
                           y3="8.73047"
                           yFract="0.98769537"
                           z3="8.25058"
                           zFract="0.99710598"/>
                     <atom elementType="Cu"
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                           x3="1.09556"
                           xFract="0.12394287"
                           y3="1.44594"
                           yFract="0.16358206"
                           z3="1.43707"
                           zFract="0.17367398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73207"
                           xFract="0.98787638"
                           y3="8.7210"
                           yFract="0.98662401"
                           z3="2.62304"
                           zFract="0.31700182"/>
                     <atom elementType="Cu"
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                           x3="1.36777"
                           xFract="0.15473853"
                           y3="1.4198"
                           yFract="0.16062479"
                           z3="4.02417"
                           zFract="0.48633235"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25791"
                           xFract="0.02917787"
                           y3="0.00275"
                           yFract="0.00031111"
                           z3="5.68888"
                           zFract="0.68751727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24369"
                           xFract="0.14070111"
                           y3="1.73189"
                           yFract="0.19593215"
                           z3="7.01891"
                           zFract="0.84825517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.53981"
                           xFract="0.96612563"
                           y3="3.09259"
                           yFract="0.34987083"
                           z3="0.13047"
                           zFract="0.01576767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61849"
                           xFract="0.18310298"
                           y3="4.3815"
                           yFract="0.49568778"
                           z3="1.41687"
                           zFract="0.17123276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66748"
                           xFract="0.98056919"
                           y3="2.85792"
                           yFract="0.32332215"
                           z3="2.73333"
                           zFract="0.33033068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67965"
                           xFract="0.19002213"
                           y3="4.28145"
                           yFract="0.48436892"
                           z3="4.17959"
                           zFract="0.5051153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79533"
                           xFract="0.99503311"
                           y3="3.09266"
                           yFract="0.34987875"
                           z3="5.17174"
                           zFract="0.62501944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62565"
                           xFract="0.18391301"
                           y3="4.16645"
                           yFract="0.47135874"
                           z3="7.2012"
                           zFract="0.87028543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73216"
                           xFract="0.98788656"
                           y3="5.82377"
                           yFract="0.65885464"
                           z3="8.13035"
                           zFract="0.98257584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59721"
                           xFract="0.18069553"
                           y3="7.32849"
                           yFract="0.82908659"
                           z3="1.42593"
                           zFract="0.17232768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22151"
                           xFract="0.02505987"
                           y3="5.71082"
                           yFract="0.64607638"
                           z3="2.70027"
                           zFract="0.32633528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54327"
                           xFract="0.17459319"
                           y3="7.42456"
                           yFract="0.83995518"
                           z3="4.01265"
                           zFract="0.48494012"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.41794"
                           xFract="0.04728238"
                           y3="5.84783"
                           yFract="0.66157659"
                           z3="5.47554"
                           zFract="0.66173453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45935"
                           xFract="0.16509916"
                           y3="7.41825"
                           yFract="0.83924132"
                           z3="7.09935"
                           zFract="0.85797657"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.79215"
                           xFract="0.31588146"
                           y3="0.08965"
                           yFract="0.01014228"
                           z3="0.00973"
                           zFract="0.0011759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.84149"
                           xFract="0.54772736"
                           y3="1.41156"
                           yFract="0.15969258"
                           z3="1.32796"
                           zFract="0.16048773"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88479"
                           xFract="0.32636201"
                           y3="0.1678"
                           yFract="0.01898355"
                           z3="2.62491"
                           zFract="0.31722781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34933"
                           xFract="0.49204832"
                           y3="1.12759"
                           yFract="0.12756649"
                           z3="4.17038"
                           zFract="0.50400224"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70532"
                           xFract="0.30605821"
                           y3="0.05519"
                           yFract="0.00624375"
                           z3="5.63399"
                           zFract="0.68088366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53844"
                           xFract="0.51344271"
                           y3="1.51072"
                           yFract="0.17091075"
                           z3="6.85102"
                           zFract="0.82796518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89873"
                           xFract="0.32793907"
                           y3="2.55828"
                           yFract="0.28942329"
                           z3="0.17596"
                           zFract="0.02126526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44179"
                           xFract="0.5025085"
                           y3="4.30795"
                           yFract="0.48736692"
                           z3="1.37211"
                           zFract="0.16582338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12691"
                           xFract="0.35375352"
                           y3="2.87349"
                           yFract="0.32508362"
                           z3="2.70374"
                           zFract="0.32675464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45314"
                           xFract="0.50379255"
                           y3="4.52616"
                           yFract="0.51205345"
                           z3="3.99713"
                           zFract="0.48306449"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.36869147"
                           y3="2.81872"
                           yFract="0.31888738"
                           z3="5.41902"
                           zFract="0.65490393"/>
                     <atom elementType="Cu"
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                           xFract="0.49655663"
                           y3="4.32268"
                           yFract="0.48903335"
                           z3="6.80276"
                           zFract="0.82213283"/>
                     <atom elementType="Cu"
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                           xFract="0.34165293"
                           y3="5.76741"
                           yFract="0.65247852"
                           z3="8.24126"
                           zFract="0.99597963"/>
                     <atom elementType="Cu"
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                           xFract="0.49493997"
                           y3="7.72711"
                           yFract="0.87418326"
                           z3="1.24136"
                           zFract="0.15002187"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.34661376"
                           y3="5.86191"
                           yFract="0.66316949"
                           z3="2.9475"
                           zFract="0.35621373"/>
                     <atom elementType="Cu"
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                           xFract="0.48009253"
                           y3="7.46619"
                           yFract="0.84466487"
                           z3="4.30794"
                           zFract="0.52062676"/>
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                           xFract="0.32493994"
                           y3="5.75479"
                           yFract="0.6510508"
                           z3="5.74445"
                           zFract="0.69423306"/>
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                           xFract="0.49233907"
                           y3="7.5492"
                           yFract="0.85405595"
                           z3="7.03054"
                           zFract="0.84966068"/>
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                           xFract="0.68976117"
                           y3="0.09407"
                           yFract="0.01064233"
                           z3="8.11882"
                           zFract="0.98118241"/>
                     <atom elementType="Cu"
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                           xFract="0.832157"
                           y3="1.50132"
                           yFract="0.16984731"
                           z3="1.41963"
                           zFract="0.17156631"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97783"
                           xFract="0.67628375"
                           y3="8.67699"
                           yFract="0.98164507"
                           z3="2.8000"
                           zFract="0.33838794"/>
                     <atom elementType="Cu"
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                           xFract="0.84314437"
                           y3="1.26326"
                           yFract="0.14291511"
                           z3="4.17707"
                           zFract="0.50481075"/>
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                           xFract="0.65522876"
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                           yFract="0.9985436"
                           z3="5.6042"
                           zFract="0.67728345"/>
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                           y3="1.58084"
                           yFract="0.17884356"
                           z3="6.78205"
                           zFract="0.81962996"/>
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                           y3="3.10439"
                           yFract="0.35120579"
                           z3="8.05931"
                           zFract="0.97399045"/>
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                           xFract="0.80694553"
                           y3="4.65553"
                           yFract="0.52668933"
                           z3="1.48329"
                           zFract="0.1792598"/>
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                           x3="6.01738"
                           xFract="0.68075812"
                           y3="2.98916"
                           yFract="0.33816959"
                           z3="2.83602"
                           zFract="0.34274105"/>
                     <atom elementType="Cu"
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                           xFract="0.82100331"
                           y3="4.77141"
                           yFract="0.53979907"
                           z3="4.21727"
                           zFract="0.50966903"/>
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                           id="a47"
                           x3="5.93594"
                           xFract="0.67154465"
                           y3="2.92492"
                           yFract="0.330902"
                           z3="5.34524"
                           zFract="0.6459874"/>
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                           xFract="0.82746541"
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                           yFract="0.50973651"
                           z3="6.7463"
                           zFract="0.81530947"/>
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                           xFract="0.64807995"
                           y3="6.05698"
                           yFract="0.68523815"
                           z3="8.00471"
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                           xFract="0.83340937"
                           y3="7.12129"
                           yFract="0.80564565"
                           z3="1.37914"
                           zFract="0.16667298"/>
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                           x3="5.63701"
                           xFract="0.63772611"
                           y3="6.05572"
                           yFract="0.6850956"
                           z3="2.7861"
                           zFract="0.33670808"/>
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                           id="a52"
                           x3="7.41204"
                           xFract="0.83853877"
                           y3="7.32797"
                           yFract="0.82902777"
                           z3="4.31181"
                           zFract="0.52109446"/>
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                           x3="5.69895"
                           xFract="0.64473351"
                           y3="6.07226"
                           yFract="0.68696681"
                           z3="5.56096"
                           zFract="0.67205778"/>
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                           xFract="0.82691785"
                           y3="7.3370"
                           yFract="0.83004935"
                           z3="6.87042"
                           zFract="0.83030973"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.110">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.77478"
                           xFract="0.99270825"
                           y3="8.73386"
                           yFract="0.98807889"
                           z3="8.23927"
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                           y3="1.43684"
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                           z3="1.4306"
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                     <atom elementType="Cu"
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                           xFract="0.98712066"
                           y3="8.71891"
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                     <atom elementType="Cu"
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                           y3="1.40556"
                           yFract="0.15901379"
                           z3="4.00975"
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                           y3="8.83502"
                           yFract="0.99952332"
                           z3="5.6972"
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                           xFract="0.14016147"
                           y3="1.73061"
                           yFract="0.19578734"
                           z3="7.02342"
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                     <atom elementType="Cu"
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                           x3="8.52684"
                           xFract="0.9646583"
                           y3="3.09226"
                           yFract="0.3498335"
                           z3="0.12223"
                           zFract="0.01477184"/>
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                           x3="1.61049"
                           xFract="0.18219792"
                           y3="4.40104"
                           yFract="0.49789838"
                           z3="1.41082"
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                           xFract="0.9811586"
                           y3="2.8639"
                           yFract="0.32399868"
                           z3="2.73439"
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                           x3="1.68433"
                           xFract="0.19055159"
                           y3="4.28644"
                           yFract="0.48493345"
                           z3="4.17655"
                           zFract="0.5047479"/>
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                           x3="8.81174"
                           xFract="0.99688961"
                           y3="3.08112"
                           yFract="0.34857321"
                           z3="5.17031"
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                     <atom elementType="Cu"
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                           y3="4.16467"
                           yFract="0.47115737"
                           z3="7.21809"
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                           xFract="0.02602714"
                           y3="5.72779"
                           yFract="0.64799623"
                           z3="2.68301"
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                           y3="0.10074"
                           yFract="0.01139692"
                           z3="0.01661"
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                           y3="1.42023"
                           yFract="0.16067343"
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                           zFract="0.15961759"/>
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                           y3="0.1722"
                           yFract="0.01948133"
                           z3="2.6030"
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                           y3="1.13011"
                           yFract="0.12785158"
                           z3="4.18263"
                           zFract="0.50548269"/>
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                           xFract="0.30755155"
                           y3="0.05703"
                           yFract="0.00645192"
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                           yFract="0.4897359"
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                           z3="6.8172"
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s9;s6;;;s8s10s14;s5s14s15;s10s16;s5s17;s2;;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s28;s29;s12s18s30;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s31s34;s31s35;s24;s7s9s20;s32s34;s9s11;s34s36;s11s37s40;s24s30s42;s7s9;s9s20s26s28s38s40s44;s11s45;s22s24s28s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s41s46s51;s28s30s34s36s46s48s49s52;s1s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76182"
                           xFract="0.99124206"
                           y3="8.73765"
                           yFract="0.98850766"
                           z3="8.22873"
                           zFract="0.99446534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07112"
                           xFract="0.12117793"
                           y3="1.42829"
                           yFract="0.16158528"
                           z3="1.42305"
                           zFract="0.17197963"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71854"
                           xFract="0.98634571"
                           y3="8.71572"
                           yFract="0.98602667"
                           z3="2.64975"
                           zFract="0.3202298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37622"
                           xFract="0.1556945"
                           y3="1.39189"
                           yFract="0.15746727"
                           z3="3.99568"
                           zFract="0.48288925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25977"
                           xFract="0.02938829"
                           y3="8.82764"
                           yFract="0.9986884"
                           z3="5.70443"
                           zFract="0.68939653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23432"
                           xFract="0.13964107"
                           y3="1.72907"
                           yFract="0.19561312"
                           z3="7.02731"
                           zFract="0.84927033"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.5146"
                           xFract="0.96327357"
                           y3="3.09288"
                           yFract="0.34990364"
                           z3="0.11415"
                           zFract="0.01379535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60265"
                           xFract="0.18131097"
                           y3="4.4197"
                           yFract="0.50000942"
                           z3="1.40454"
                           zFract="0.16974264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67795"
                           xFract="0.98175368"
                           y3="2.87236"
                           yFract="0.32495578"
                           z3="2.73627"
                           zFract="0.33068598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68925"
                           xFract="0.1911082"
                           y3="4.29114"
                           yFract="0.48546517"
                           z3="4.17256"
                           zFract="0.5042657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82761"
                           xFract="0.99868501"
                           y3="3.06945"
                           yFract="0.34725296"
                           z3="5.17056"
                           zFract="0.62487683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58274"
                           xFract="0.17905851"
                           y3="4.16302"
                           yFract="0.4709707"
                           z3="7.23347"
                           zFract="0.87418535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74573"
                           xFract="0.98942176"
                           y3="5.82176"
                           yFract="0.65862724"
                           z3="8.11314"
                           zFract="0.98049596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60269"
                           xFract="0.1813155"
                           y3="7.3097"
                           yFract="0.82696084"
                           z3="1.39918"
                           zFract="0.16909487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23756"
                           xFract="0.02687563"
                           y3="5.74547"
                           yFract="0.64999641"
                           z3="2.66674"
                           zFract="0.32228309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56674"
                           xFract="0.1772484"
                           y3="7.41154"
                           yFract="0.83848221"
                           z3="4.02369"
                           zFract="0.48627434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.42827"
                           xFract="0.04845103"
                           y3="5.85635"
                           yFract="0.66254048"
                           z3="5.46967"
                           zFract="0.66102512"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45705"
                           xFract="0.16483895"
                           y3="7.39934"
                           yFract="0.837102"
                           z3="7.11792"
                           zFract="0.8602208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8423"
                           xFract="0.32155503"
                           y3="0.11323"
                           yFract="0.01280993"
                           z3="0.02336"
                           zFract="0.00282312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85026"
                           xFract="0.54871952"
                           y3="1.42953"
                           yFract="0.16172556"
                           z3="1.3140"
                           zFract="0.15880062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87856"
                           xFract="0.3256572"
                           y3="0.17654"
                           yFract="0.01997232"
                           z3="2.58086"
                           zFract="0.31190425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30038"
                           xFract="0.48651051"
                           y3="1.1340"
                           yFract="0.12829167"
                           z3="4.19404"
                           zFract="0.50686162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.73208"
                           xFract="0.30908562"
                           y3="0.0594"
                           yFract="0.00672004"
                           z3="5.63171"
                           zFract="0.68060811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52746"
                           xFract="0.51220052"
                           y3="1.51984"
                           yFract="0.17194251"
                           z3="6.8615"
                           zFract="0.82923172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94215"
                           xFract="0.33285126"
                           y3="2.56836"
                           yFract="0.29056366"
                           z3="0.18022"
                           zFract="0.0217801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45885"
                           xFract="0.50443854"
                           y3="4.35023"
                           yFract="0.49215014"
                           z3="1.36072"
                           zFract="0.16444687"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13993"
                           xFract="0.3552265"
                           y3="2.89507"
                           yFract="0.32752501"
                           z3="2.72994"
                           zFract="0.32992099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44813"
                           xFract="0.50322576"
                           y3="4.49833"
                           yFract="0.50890499"
                           z3="3.99659"
                           zFract="0.48299923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23984"
                           xFract="0.36652952"
                           y3="2.86076"
                           yFract="0.32364345"
                           z3="5.40238"
                           zFract="0.65289293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40975"
                           xFract="0.49888375"
                           y3="4.3204"
                           yFract="0.48877541"
                           z3="6.8319"
                           zFract="0.82565448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.05393"
                           xFract="0.34549715"
                           y3="5.78497"
                           yFract="0.65446512"
                           z3="8.23338"
                           zFract="0.99502731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38507"
                           xFract="0.49609166"
                           y3="7.71265"
                           yFract="0.87254738"
                           z3="1.2432"
                           zFract="0.15024424"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06482"
                           xFract="0.34672916"
                           y3="5.85736"
                           yFract="0.66265474"
                           z3="2.94645"
                           zFract="0.35608683"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24283"
                           xFract="0.47999976"
                           y3="7.4628"
                           yFract="0.84428135"
                           z3="4.32148"
                           zFract="0.52226311"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87797"
                           xFract="0.32559045"
                           y3="5.71937"
                           yFract="0.64704366"
                           z3="5.7355"
                           zFract="0.69315143"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34487"
                           xFract="0.49154375"
                           y3="7.54849"
                           yFract="0.85397563"
                           z3="7.04444"
                           zFract="0.85134054"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07109"
                           xFract="0.68683444"
                           y3="0.10682"
                           yFract="0.01208476"
                           z3="8.10875"
                           zFract="0.97996542"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33844"
                           xFract="0.83021226"
                           y3="1.51529"
                           yFract="0.17142776"
                           z3="1.41988"
                           zFract="0.17159652"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95456"
                           xFract="0.67365117"
                           y3="8.68312"
                           yFract="0.98233857"
                           z3="2.80399"
                           zFract="0.33887014"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.46712"
                           xFract="0.84477008"
                           y3="1.24845"
                           yFract="0.14123962"
                           z3="4.19606"
                           zFract="0.50710574"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75626"
                           xFract="0.6512171"
                           y3="0.00099"
                           yFract="0.000112"
                           z3="5.59534"
                           zFract="0.6762127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52987"
                           xFract="0.85186911"
                           y3="1.58481"
                           yFract="0.1792927"
                           z3="6.80623"
                           zFract="0.82255219"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91507"
                           xFract="0.66918359"
                           y3="3.11616"
                           yFract="0.35253736"
                           z3="8.04823"
                           zFract="0.9726514"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.11788"
                           xFract="0.80525987"
                           y3="4.65989"
                           yFract="0.52718259"
                           z3="1.49926"
                           zFract="0.18118982"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.0312"
                           xFract="0.68232161"
                           y3="2.99655"
                           yFract="0.33900564"
                           z3="2.83294"
                           zFract="0.34236883"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2663"
                           xFract="0.82205092"
                           y3="4.74135"
                           yFract="0.53639832"
                           z3="4.2075"
                           zFract="0.5084883"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94138"
                           xFract="0.67216009"
                           y3="2.93228"
                           yFract="0.33173465"
                           z3="5.36264"
                           zFract="0.64809024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3205"
                           xFract="0.82818267"
                           y3="4.48246"
                           yFract="0.50710958"
                           z3="6.75421"
                           zFract="0.81626542"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73027"
                           xFract="0.6482768"
                           y3="5.99616"
                           yFract="0.67835746"
                           z3="8.00914"
                           zFract="0.96792727"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34796"
                           xFract="0.83128927"
                           y3="7.13239"
                           yFract="0.80690141"
                           z3="1.36679"
                           zFract="0.16518045"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61743"
                           xFract="0.63551099"
                           y3="6.0361"
                           yFract="0.68287595"
                           z3="2.81386"
                           zFract="0.34006296"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40267"
                           xFract="0.83747872"
                           y3="7.3111"
                           yFract="0.82711923"
                           z3="4.27293"
                           zFract="0.5163957"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70628"
                           xFract="0.64556276"
                           y3="6.06956"
                           yFract="0.68666135"
                           z3="5.56179"
                           zFract="0.67215808"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31004"
                           xFract="0.82699931"
                           y3="7.33189"
                           yFract="0.82947124"
                           z3="6.88199"
                           zFract="0.831708"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s9;s6;;;s8s10s14;s5s14s15;s10s16;s5s17;s2;;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s33;s10s12s17s18s28s30s31s34;s31s35;s24;s7s9s20;s32s34;s9s11;s22s24s37s40;s11s37s40s41;s24s30s42;s7s9s26;s9s20s26s28s38s40s44;s11s45;s24s28s30s40s42s45s46;s11s13s43s46s47;s30s36s48;s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74826"
                           xFract="0.98970799"
                           y3="8.74179"
                           yFract="0.98897602"
                           z3="8.21907"
                           zFract="0.9932979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0616"
                           xFract="0.12010091"
                           y3="1.42035"
                           yFract="0.16068701"
                           z3="1.41443"
                           zFract="0.17093787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71158"
                           xFract="0.98555831"
                           y3="8.71143"
                           yFract="0.98554134"
                           z3="2.66397"
                           zFract="0.32194832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38091"
                           xFract="0.15622508"
                           y3="1.37884"
                           yFract="0.1559909"
                           z3="3.98207"
                           zFract="0.48124445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25855"
                           xFract="0.02925027"
                           y3="8.81987"
                           yFract="0.99780937"
                           z3="5.71051"
                           zFract="0.69013132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23005"
                           xFract="0.13915799"
                           y3="1.72727"
                           yFract="0.19540948"
                           z3="7.03065"
                           zFract="0.84967398"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.50315"
                           xFract="0.96197821"
                           y3="3.09445"
                           yFract="0.35008126"
                           z3="0.10644"
                           zFract="0.01286358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59513"
                           xFract="0.18046022"
                           y3="4.43729"
                           yFract="0.50199941"
                           z3="1.39804"
                           zFract="0.1689571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68325"
                           xFract="0.98235328"
                           y3="2.88316"
                           yFract="0.3261776"
                           z3="2.7389"
                           zFract="0.33100383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69422"
                           xFract="0.19167047"
                           y3="4.29556"
                           yFract="0.48596521"
                           z3="4.16756"
                           zFract="0.50366144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00369"
                           xFract="0.00041746"
                           y3="3.05771"
                           yFract="0.34592479"
                           z3="5.17249"
                           zFract="0.62511008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56065"
                           xFract="0.17655943"
                           y3="4.16154"
                           yFract="0.47080327"
                           z3="7.24726"
                           zFract="0.87585191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75378"
                           xFract="0.99033248"
                           y3="5.8202"
                           yFract="0.65845076"
                           z3="8.10612"
                           zFract="0.97964758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60494"
                           xFract="0.18157004"
                           y3="7.29971"
                           yFract="0.82583066"
                           z3="1.38525"
                           zFract="0.16741139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24382"
                           xFract="0.02758384"
                           y3="5.76381"
                           yFract="0.65207125"
                           z3="2.65165"
                           zFract="0.32045942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57827"
                           xFract="0.17855281"
                           y3="7.40561"
                           yFract="0.83781133"
                           z3="4.02944"
                           zFract="0.48696924"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.43104"
                           xFract="0.04876441"
                           y3="5.86035"
                           yFract="0.66299301"
                           z3="5.46767"
                           zFract="0.66078342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45749"
                           xFract="0.16488873"
                           y3="7.38767"
                           yFract="0.83578175"
                           z3="7.12645"
                           zFract="0.86125168"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86663"
                           xFract="0.32430753"
                           y3="0.12698"
                           yFract="0.0143655"
                           z3="0.02986"
                           zFract="0.00360867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85241"
                           xFract="0.54896276"
                           y3="1.43942"
                           yFract="0.16284444"
                           z3="1.3078"
                           zFract="0.15805134"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87567"
                           xFract="0.32533024"
                           y3="0.18077"
                           yFract="0.02045087"
                           z3="2.5586"
                           zFract="0.30921406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2772"
                           xFract="0.48388811"
                           y3="1.13925"
                           yFract="0.12888561"
                           z3="4.2044"
                           zFract="0.50811366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7457"
                           xFract="0.31062648"
                           y3="0.06219"
                           yFract="0.00703568"
                           z3="5.63145"
                           zFract="0.68057669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52093"
                           xFract="0.51146177"
                           y3="1.52412"
                           yFract="0.17242672"
                           z3="6.86773"
                           zFract="0.82998463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96515"
                           xFract="0.33545329"
                           y3="2.57487"
                           yFract="0.29130014"
                           z3="0.18301"
                           zFract="0.02211728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46772"
                           xFract="0.50544202"
                           y3="4.37172"
                           yFract="0.49458135"
                           z3="1.35447"
                           zFract="0.16369154"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14567"
                           xFract="0.35587588"
                           y3="2.90405"
                           yFract="0.32854093"
                           z3="2.74311"
                           zFract="0.33151262"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4467"
                           xFract="0.50306398"
                           y3="4.48169"
                           yFract="0.50702247"
                           z3="3.99984"
                           zFract="0.483392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2276"
                           xFract="0.36514478"
                           y3="2.88173"
                           yFract="0.32601582"
                           z3="5.39394"
                           zFract="0.65187294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41976"
                           xFract="0.50001621"
                           y3="4.31916"
                           yFract="0.48863513"
                           z3="6.84661"
                           zFract="0.82743222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.07114"
                           xFract="0.34744415"
                           y3="5.79515"
                           yFract="0.6556168"
                           z3="8.23059"
                           zFract="0.99469013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39095"
                           xFract="0.49675687"
                           y3="7.70281"
                           yFract="0.87143416"
                           z3="1.24487"
                           zFract="0.15044607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06349"
                           xFract="0.34657869"
                           y3="5.85689"
                           yFract="0.66260157"
                           z3="2.94264"
                           zFract="0.35562638"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.2415"
                           xFract="0.4798493"
                           y3="7.46137"
                           yFract="0.84411957"
                           z3="4.32735"
                           zFract="0.52297251"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88119"
                           xFract="0.32595473"
                           y3="5.70348"
                           yFract="0.64524599"
                           z3="5.72991"
                           zFract="0.69247586"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3395"
                           xFract="0.49093623"
                           y3="7.5485"
                           yFract="0.85397676"
                           z3="7.04973"
                           zFract="0.85197985"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05894"
                           xFract="0.68545989"
                           y3="0.11224"
                           yFract="0.01269793"
                           z3="8.10453"
                           zFract="0.97945542"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32866"
                           xFract="0.82910583"
                           y3="1.52065"
                           yFract="0.17203415"
                           z3="1.41917"
                           zFract="0.17151072"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94342"
                           xFract="0.67239088"
                           y3="8.68608"
                           yFract="0.98267344"
                           z3="2.80645"
                           zFract="0.33916744"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.47373"
                           xFract="0.84551788"
                           y3="1.24118"
                           yFract="0.14041715"
                           z3="4.20588"
                           zFract="0.50829252"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74159"
                           xFract="0.64955745"
                           y3="0.00718"
                           yFract="0.00081229"
                           z3="5.59039"
                           zFract="0.67561448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52814"
                           xFract="0.85167339"
                           y3="1.58661"
                           yFract="0.17949633"
                           z3="6.81755"
                           zFract="0.82392024"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91747"
                           xFract="0.66945511"
                           y3="3.12043"
                           yFract="0.35302043"
                           z3="8.0450"
                           zFract="0.97226105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.11112"
                           xFract="0.8044951"
                           y3="4.66165"
                           yFract="0.5273817"
                           z3="1.50632"
                           zFract="0.18204304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03747"
                           xFract="0.68303094"
                           y3="2.99942"
                           yFract="0.33933033"
                           z3="2.83218"
                           zFract="0.34227698"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.27152"
                           xFract="0.82264147"
                           y3="4.72607"
                           yFract="0.53466966"
                           z3="4.20176"
                           zFract="0.5077946"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94398"
                           xFract="0.67245423"
                           y3="2.93554"
                           yFract="0.33210346"
                           z3="5.37124"
                           zFract="0.64912958"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.32419"
                           xFract="0.82860013"
                           y3="4.4715"
                           yFract="0.50586965"
                           z3="6.75671"
                           zFract="0.81656755"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73165"
                           xFract="0.64843292"
                           y3="5.96392"
                           yFract="0.67471009"
                           z3="8.01456"
                           zFract="0.96858229"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33818"
                           xFract="0.83018284"
                           y3="7.13876"
                           yFract="0.80762206"
                           z3="1.36044"
                           zFract="0.16441303"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60879"
                           xFract="0.63453353"
                           y3="6.02845"
                           yFract="0.68201049"
                           z3="2.82675"
                           zFract="0.34162075"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39894"
                           xFract="0.83705674"
                           y3="7.30264"
                           yFract="0.82616213"
                           z3="4.25327"
                           zFract="0.51401973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70972"
                           xFract="0.64595194"
                           y3="6.06724"
                           yFract="0.68639888"
                           z3="5.56179"
                           zFract="0.67215808"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31215"
                           xFract="0.82723802"
                           y3="7.32936"
                           yFract="0.82918502"
                           z3="6.88614"
                           zFract="0.83220954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s4s6s10;s6;;;s8s10s14;s5s14s15;s10s16;s5s17;s2;;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s9s20s26s28s38s40s44;s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s48;s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73422"
                           xFract="0.98811961"
                           y3="8.7462"
                           yFract="0.98947494"
                           z3="8.21039"
                           zFract="0.9922489"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05384"
                           xFract="0.11922301"
                           y3="1.41311"
                           yFract="0.15986793"
                           z3="1.40479"
                           zFract="0.16977285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70461"
                           xFract="0.98476978"
                           y3="8.70604"
                           yFract="0.98493156"
                           z3="2.67849"
                           zFract="0.32370311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38585"
                           xFract="0.15678396"
                           y3="1.36643"
                           yFract="0.15458693"
                           z3="3.96902"
                           zFract="0.47966732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25604"
                           xFract="0.02896631"
                           y3="8.81175"
                           yFract="0.99689074"
                           z3="5.7154"
                           zFract="0.69072229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22626"
                           xFract="0.13872922"
                           y3="1.72524"
                           yFract="0.19517982"
                           z3="7.03352"
                           zFract="0.85002083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.4926"
                           xFract="0.96078467"
                           y3="3.09692"
                           yFract="0.3503607"
                           z3="0.09931"
                           zFract="0.01200189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58808"
                           xFract="0.17966264"
                           y3="4.45368"
                           yFract="0.50385364"
                           z3="1.39132"
                           zFract="0.16814497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68856"
                           xFract="0.98295401"
                           y3="2.8961"
                           yFract="0.32764153"
                           z3="2.74216"
                           zFract="0.33139781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69901"
                           xFract="0.19221237"
                           y3="4.29976"
                           yFract="0.48644037"
                           z3="4.16151"
                           zFract="0.50293028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01842"
                           xFract="0.00208389"
                           y3="3.04596"
                           yFract="0.34459549"
                           z3="5.17607"
                           zFract="0.62554273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53849"
                           xFract="0.17405242"
                           y3="4.16027"
                           yFract="0.47065959"
                           z3="7.25937"
                           zFract="0.87731544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76241"
                           xFract="0.99130881"
                           y3="5.81829"
                           yFract="0.65823468"
                           z3="8.10031"
                           zFract="0.97894542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60692"
                           xFract="0.18179404"
                           y3="7.28956"
                           yFract="0.82468237"
                           z3="1.37103"
                           zFract="0.16569286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2487"
                           xFract="0.02813592"
                           y3="5.78274"
                           yFract="0.65421283"
                           z3="2.6379"
                           zFract="0.31879769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58965"
                           xFract="0.17984025"
                           y3="7.40022"
                           yFract="0.83720155"
                           z3="4.03527"
                           zFract="0.48767382"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.43215"
                           xFract="0.04888999"
                           y3="5.86412"
                           yFract="0.66341951"
                           z3="5.46629"
                           zFract="0.66061664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45914"
                           xFract="0.1650754"
                           y3="7.37493"
                           yFract="0.83434044"
                           z3="7.13442"
                           zFract="0.86221488"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89014"
                           xFract="0.32696726"
                           y3="0.14183"
                           yFract="0.01604551"
                           z3="0.03598"
                           zFract="0.00434828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85307"
                           xFract="0.54903742"
                           y3="1.44984"
                           yFract="0.16402327"
                           z3="1.30227"
                           zFract="0.15738302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87303"
                           xFract="0.32503158"
                           y3="0.18486"
                           yFract="0.02091358"
                           z3="2.53637"
                           zFract="0.3065275"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25502"
                           xFract="0.48137884"
                           y3="1.14587"
                           yFract="0.12963454"
                           z3="4.21355"
                           zFract="0.50921946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7591"
                           xFract="0.31214245"
                           y3="0.0653"
                           yFract="0.00738752"
                           z3="5.6320"
                           zFract="0.68064316"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51369"
                           xFract="0.51064269"
                           y3="1.52832"
                           yFract="0.17290187"
                           z3="6.87437"
                           zFract="0.8307871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98856"
                           xFract="0.33810171"
                           y3="2.58245"
                           yFract="0.29215769"
                           z3="0.18622"
                           zFract="0.02250521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47669"
                           xFract="0.50645681"
                           y3="4.39315"
                           yFract="0.49700576"
                           z3="1.34805"
                           zFract="0.16291566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15084"
                           xFract="0.35646077"
                           y3="2.9118"
                           yFract="0.3294177"
                           z3="2.75596"
                           zFract="0.33306558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4460"
                           xFract="0.50298479"
                           y3="4.46357"
                           yFract="0.50497252"
                           z3="4.00536"
                           zFract="0.48405911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21374"
                           xFract="0.36357677"
                           y3="2.90246"
                           yFract="0.32836105"
                           z3="5.38578"
                           zFract="0.65088678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42924"
                           xFract="0.5010887"
                           y3="4.31782"
                           yFract="0.48848353"
                           z3="6.86108"
                           zFract="0.82918096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.08823"
                           xFract="0.34937758"
                           y3="5.80604"
                           yFract="0.65684881"
                           z3="8.2285"
                           zFract="0.99443755"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39738"
                           xFract="0.49748431"
                           y3="7.69123"
                           yFract="0.87012409"
                           z3="1.24707"
                           zFract="0.15071194"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06111"
                           xFract="0.34630944"
                           y3="5.85754"
                           yFract="0.66267511"
                           z3="2.93674"
                           zFract="0.35491335"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23951"
                           xFract="0.47962417"
                           y3="7.46007"
                           yFract="0.8439725"
                           z3="4.33255"
                           zFract="0.52360095"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88463"
                           xFract="0.32634391"
                           y3="5.68883"
                           yFract="0.64358861"
                           z3="5.72375"
                           zFract="0.69173141"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3332"
                           xFract="0.4902235"
                           y3="7.54854"
                           yFract="0.85398129"
                           z3="7.05386"
                           zFract="0.85247897"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04744"
                           xFract="0.68415887"
                           y3="0.11691"
                           yFract="0.01322626"
                           z3="8.10084"
                           zFract="0.97900947"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31831"
                           xFract="0.82793491"
                           y3="1.52487"
                           yFract="0.17251156"
                           z3="1.41799"
                           zFract="0.17136811"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93264"
                           xFract="0.67117132"
                           y3="8.68906"
                           yFract="0.98301057"
                           z3="2.80927"
                           zFract="0.33950824"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.47987"
                           xFract="0.84621251"
                           y3="1.23411"
                           yFract="0.13961731"
                           z3="4.21587"
                           zFract="0.50949984"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72913"
                           xFract="0.64814783"
                           y3="0.01279"
                           yFract="0.00144696"
                           z3="5.58518"
                           zFract="0.67498483"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52591"
                           xFract="0.85142111"
                           y3="1.58821"
                           yFract="0.17967734"
                           z3="6.82815"
                           zFract="0.82520128"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92077"
                           xFract="0.66982844"
                           y3="3.12345"
                           yFract="0.35336209"
                           z3="8.04352"
                           zFract="0.97208219"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.10498"
                           xFract="0.80380047"
                           y3="4.6632"
                           yFract="0.52755706"
                           z3="1.5127"
                           zFract="0.18281408"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.0432"
                           xFract="0.68367919"
                           y3="3.00166"
                           yFract="0.33958374"
                           z3="2.83202"
                           zFract="0.34225764"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.27719"
                           xFract="0.82328292"
                           y3="4.71076"
                           yFract="0.53293761"
                           z3="4.19554"
                           zFract="0.5070429"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94645"
                           xFract="0.67273367"
                           y3="2.93841"
                           yFract="0.33242815"
                           z3="5.37967"
                           zFract="0.65014837"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.32831"
                           xFract="0.82906623"
                           y3="4.46117"
                           yFract="0.504701"
                           z3="6.75806"
                           zFract="0.8167307"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7334"
                           xFract="0.6486309"
                           y3="5.93104"
                           yFract="0.67099031"
                           z3="8.02189"
                           zFract="0.96946814"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32813"
                           xFract="0.82904587"
                           y3="7.14559"
                           yFract="0.80839475"
                           z3="1.35399"
                           zFract="0.16363353"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60106"
                           xFract="0.63365902"
                           y3="6.02237"
                           yFract="0.68132265"
                           z3="2.83894"
                           zFract="0.34309394"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3958"
                           xFract="0.83670151"
                           y3="7.29415"
                           yFract="0.82520164"
                           z3="4.23367"
                           zFract="0.51165102"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71306"
                           xFract="0.6463298"
                           y3="6.06427"
                           yFract="0.68606288"
                           z3="5.56154"
                           zFract="0.67212787"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31513"
                           xFract="0.82757515"
                           y3="7.32682"
                           yFract="0.82889766"
                           z3="6.88914"
                           zFract="0.83257209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s4s6s10;s6;;;s8s10s14;s5s14s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s40s44;s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s48;s3s39s44;s26s28s32s33s34s39s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71983"
                           xFract="0.98649165"
                           y3="8.7508"
                           yFract="0.98999534"
                           z3="8.20275"
                           zFract="0.99132558"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04773"
                           xFract="0.11853177"
                           y3="1.40661"
                           yFract="0.15913258"
                           z3="1.39422"
                           zFract="0.16849544"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69775"
                           xFract="0.98399369"
                           y3="8.69962"
                           yFract="0.98420525"
                           z3="2.69308"
                           zFract="0.32546635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39101"
                           xFract="0.15736772"
                           y3="1.3547"
                           yFract="0.1532599"
                           z3="3.95663"
                           zFract="0.47816995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25237"
                           xFract="0.02855112"
                           y3="8.80328"
                           yFract="0.99593251"
                           z3="5.71905"
                           zFract="0.6911634"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22307"
                           xFract="0.13836833"
                           y3="1.72299"
                           yFract="0.19492527"
                           z3="7.0360"
                           zFract="0.85032054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.48298"
                           xFract="0.95969634"
                           y3="3.10025"
                           yFract="0.35073743"
                           z3="0.09296"
                           zFract="0.01123448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58162"
                           xFract="0.1789318"
                           y3="4.46872"
                           yFract="0.50555515"
                           z3="1.3844"
                           zFract="0.16730866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69387"
                           xFract="0.98355474"
                           y3="2.91097"
                           yFract="0.3293238"
                           z3="2.74594"
                           zFract="0.33185463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70341"
                           xFract="0.19271015"
                           y3="4.3038"
                           yFract="0.48689742"
                           z3="4.15437"
                           zFract="0.50206739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03257"
                           xFract="0.00368471"
                           y3="3.03423"
                           yFract="0.34326845"
                           z3="5.18126"
                           zFract="0.62616996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51654"
                           xFract="0.17156918"
                           y3="4.15922"
                           yFract="0.4705408"
                           z3="7.26972"
                           zFract="0.87856627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77141"
                           xFract="0.99232699"
                           y3="5.81606"
                           yFract="0.65798239"
                           z3="8.0958"
                           zFract="0.97840037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60867"
                           xFract="0.18199202"
                           y3="7.27947"
                           yFract="0.82354086"
                           z3="1.35657"
                           zFract="0.16394533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25204"
                           xFract="0.02851378"
                           y3="5.80219"
                           yFract="0.65641325"
                           z3="2.62564"
                           zFract="0.31731604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60083"
                           xFract="0.18110507"
                           y3="7.39546"
                           yFract="0.83666304"
                           z3="4.04114"
                           zFract="0.48838322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.43159"
                           xFract="0.04882663"
                           y3="5.86762"
                           yFract="0.66381548"
                           z3="5.46549"
                           zFract="0.66051996"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46208"
                           xFract="0.16540801"
                           y3="7.36139"
                           yFract="0.83280864"
                           z3="7.14175"
                           zFract="0.86310073"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91264"
                           xFract="0.32951273"
                           y3="0.15763"
                           yFract="0.01783299"
                           z3="0.04165"
                           zFract="0.00503352"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85227"
                           xFract="0.54894692"
                           y3="1.46071"
                           yFract="0.16525302"
                           z3="1.29752"
                           zFract="0.15680897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87073"
                           xFract="0.32477137"
                           y3="0.18876"
                           yFract="0.02135479"
                           z3="2.5143"
                           zFract="0.30386028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23396"
                           xFract="0.47899628"
                           y3="1.15384"
                           yFract="0.13053621"
                           z3="4.22131"
                           zFract="0.51015728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77199"
                           xFract="0.31360072"
                           y3="0.06863"
                           yFract="0.00776425"
                           z3="5.6335"
                           zFract="0.68082444"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50578"
                           xFract="0.50974782"
                           y3="1.53254"
                           yFract="0.17337929"
                           z3="6.88122"
                           zFract="0.83161494"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01205"
                           xFract="0.34075918"
                           y3="2.5912"
                           yFract="0.29314759"
                           z3="0.1898"
                           zFract="0.02293787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48567"
                           xFract="0.50747273"
                           y3="4.41426"
                           yFract="0.49939398"
                           z3="1.3416"
                           zFract="0.16213616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15539"
                           xFract="0.35697552"
                           y3="2.91828"
                           yFract="0.3301508"
                           z3="2.76821"
                           zFract="0.33454602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44604"
                           xFract="0.50298931"
                           y3="4.4443"
                           yFract="0.50279246"
                           z3="4.0130"
                           zFract="0.48498242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19839"
                           xFract="0.3618402"
                           y3="2.92279"
                           yFract="0.33066102"
                           z3="5.3782"
                           zFract="0.64997071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43794"
                           xFract="0.50207295"
                           y3="4.31634"
                           yFract="0.4883161"
                           z3="6.87503"
                           zFract="0.83086686"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.10499"
                           xFract="0.35127367"
                           y3="5.81746"
                           yFract="0.65814078"
                           z3="8.22708"
                           zFract="0.99426593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40434"
                           xFract="0.49827171"
                           y3="7.67796"
                           yFract="0.86862283"
                           z3="1.24978"
                           zFract="0.15103946"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05788"
                           xFract="0.34594402"
                           y3="5.85922"
                           yFract="0.66286517"
                           z3="2.92886"
                           zFract="0.35396103"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23686"
                           xFract="0.47932437"
                           y3="7.45886"
                           yFract="0.84383561"
                           z3="4.33703"
                           zFract="0.52414237"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88832"
                           xFract="0.32676136"
                           y3="5.67542"
                           yFract="0.64207151"
                           z3="5.71716"
                           zFract="0.69093499"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32623"
                           xFract="0.48943497"
                           y3="7.54848"
                           yFract="0.8539745"
                           z3="7.05682"
                           zFract="0.8528367"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03667"
                           xFract="0.68294044"
                           y3="0.12078"
                           yFract="0.01366408"
                           z3="8.09765"
                           zFract="0.97862395"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3076"
                           xFract="0.82672327"
                           y3="1.52795"
                           yFract="0.17286001"
                           z3="1.41643"
                           zFract="0.17117958"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92224"
                           xFract="0.66999475"
                           y3="8.6921"
                           yFract="0.9833545"
                           z3="2.81246"
                           zFract="0.33989376"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48549"
                           xFract="0.84684832"
                           y3="1.22734"
                           yFract="0.13885141"
                           z3="4.22598"
                           zFract="0.51072166"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71896"
                           xFract="0.64699728"
                           y3="0.0178"
                           yFract="0.00201375"
                           z3="5.5798"
                           zFract="0.67433464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52316"
                           xFract="0.85111"
                           y3="1.58957"
                           yFract="0.1798312"
                           z3="6.83788"
                           zFract="0.82637718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9250"
                           xFract="0.67030699"
                           y3="3.12515"
                           yFract="0.35355441"
                           z3="8.04389"
                           zFract="0.9721269"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.09959"
                           xFract="0.80319068"
                           y3="4.66458"
                           yFract="0.52771318"
                           z3="1.5184"
                           zFract="0.18350294"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04833"
                           xFract="0.68425956"
                           y3="3.00321"
                           yFract="0.3397591"
                           z3="2.8325"
                           zFract="0.34231565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28334"
                           xFract="0.82397869"
                           y3="4.69554"
                           yFract="0.53121574"
                           z3="4.18893"
                           zFract="0.50624406"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94877"
                           xFract="0.67299614"
                           y3="2.94083"
                           yFract="0.33270192"
                           z3="5.38786"
                           zFract="0.65113815"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33292"
                           xFract="0.82958777"
                           y3="4.4516"
                           yFract="0.50361833"
                           z3="6.75815"
                           zFract="0.81674158"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73562"
                           xFract="0.64888206"
                           y3="5.8980"
                           yFract="0.66725243"
                           z3="8.03093"
                           zFract="0.97056065"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31782"
                           xFract="0.82787948"
                           y3="7.15284"
                           yFract="0.80921496"
                           z3="1.34746"
                           zFract="0.16284436"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59431"
                           xFract="0.63289537"
                           y3="6.01787"
                           yFract="0.68081356"
                           z3="2.85044"
                           zFract="0.34448375"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39319"
                           xFract="0.83640623"
                           y3="7.28562"
                           yFract="0.82423663"
                           z3="4.2143"
                           zFract="0.5093101"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71629"
                           xFract="0.64669521"
                           y3="6.06065"
                           yFract="0.68565334"
                           z3="5.56107"
                           zFract="0.67207107"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31879"
                           xFract="0.82798921"
                           y3="7.32421"
                           yFract="0.82860239"
                           z3="6.89101"
                           zFract="0.83279809"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s4s6s10;s6;;;s8s10s14;s5s14s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s40s44;s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70522"
                           xFract="0.98483879"
                           y3="8.7555"
                           yFract="0.99052706"
                           z3="8.19619"
                           zFract="0.99053279"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04318"
                           xFract="0.11801702"
                           y3="1.40092"
                           yFract="0.15848886"
                           z3="1.38285"
                           zFract="0.16712134"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69109"
                           xFract="0.98324023"
                           y3="8.69225"
                           yFract="0.98337147"
                           z3="2.70752"
                           zFract="0.32721147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39632"
                           xFract="0.15796845"
                           y3="1.34367"
                           yFract="0.15201205"
                           z3="3.94496"
                           zFract="0.4767596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24767"
                           xFract="0.0280194"
                           y3="8.7945"
                           yFract="0.99493921"
                           z3="5.72147"
                           zFract="0.69145586"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22058"
                           xFract="0.13808663"
                           y3="1.72052"
                           yFract="0.19464584"
                           z3="7.03816"
                           zFract="0.85058158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.47437"
                           xFract="0.95872227"
                           y3="3.10434"
                           yFract="0.35120014"
                           z3="0.08762"
                           zFract="0.01058913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57587"
                           xFract="0.1782813"
                           y3="4.48231"
                           yFract="0.50709261"
                           z3="1.37733"
                           zFract="0.16645423"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69914"
                           xFract="0.98415094"
                           y3="2.92752"
                           yFract="0.33119614"
                           z3="2.75011"
                           zFract="0.33235859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70717"
                           xFract="0.19313552"
                           y3="4.30776"
                           yFract="0.48734542"
                           z3="4.14612"
                           zFract="0.50107035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04616"
                           xFract="0.00522217"
                           y3="3.02256"
                           yFract="0.3419482"
                           z3="5.18797"
                           zFract="0.62698088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49506"
                           xFract="0.1691391"
                           y3="4.15839"
                           yFract="0.4704469"
                           z3="7.27822"
                           zFract="0.87959351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.78055"
                           xFract="0.99336102"
                           y3="5.81357"
                           yFract="0.65770069"
                           z3="8.09267"
                           zFract="0.9780221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61023"
                           xFract="0.18216851"
                           y3="7.26962"
                           yFract="0.82242651"
                           z3="1.34192"
                           zFract="0.16217484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25375"
                           xFract="0.02870724"
                           y3="5.8221"
                           yFract="0.65866571"
                           z3="2.61498"
                           zFract="0.31602774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61181"
                           xFract="0.18234726"
                           y3="7.39141"
                           yFract="0.83620486"
                           z3="4.04702"
                           zFract="0.48909384"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.42937"
                           xFract="0.04857548"
                           y3="5.87082"
                           yFract="0.6641775"
                           z3="5.46526"
                           zFract="0.66049216"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46635"
                           xFract="0.16589108"
                           y3="7.34737"
                           yFract="0.83122253"
                           z3="7.14838"
                           zFract="0.86390198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93394"
                           xFract="0.33192245"
                           y3="0.1742"
                           yFract="0.01970759"
                           z3="0.04678"
                           zFract="0.0056535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85008"
                           xFract="0.54869916"
                           y3="1.47194"
                           yFract="0.16652349"
                           z3="1.29367"
                           zFract="0.15634369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86884"
                           xFract="0.32455755"
                           y3="0.19244"
                           yFract="0.02177112"
                           z3="2.49256"
                           zFract="0.30123294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21412"
                           xFract="0.47675175"
                           y3="1.16312"
                           yFract="0.13158607"
                           z3="4.22754"
                           zFract="0.51091019"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7841"
                           xFract="0.31497075"
                           y3="0.07207"
                           yFract="0.00815342"
                           z3="5.63609"
                           zFract="0.68113745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49723"
                           xFract="0.50878054"
                           y3="1.53682"
                           yFract="0.17386349"
                           z3="6.88807"
                           zFract="0.83244278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03528"
                           xFract="0.34338724"
                           y3="2.60121"
                           yFract="0.29428004"
                           z3="0.19372"
                           zFract="0.02341161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49454"
                           xFract="0.50847622"
                           y3="4.43483"
                           yFract="0.50172111"
                           z3="1.33531"
                           zFract="0.161376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1593"
                           xFract="0.35741787"
                           y3="2.92349"
                           yFract="0.33074022"
                           z3="2.77961"
                           zFract="0.33592375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44682"
                           xFract="0.50307756"
                           y3="4.42428"
                           yFract="0.50052756"
                           z3="4.0226"
                           zFract="0.48614261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18166"
                           xFract="0.3599475"
                           y3="2.94251"
                           yFract="0.33289199"
                           z3="5.3715"
                           zFract="0.649161"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44563"
                           xFract="0.50294293"
                           y3="4.31465"
                           yFract="0.4881249"
                           z3="6.8882"
                           zFract="0.83245849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12124"
                           xFract="0.35311207"
                           y3="5.82924"
                           yFract="0.65947347"
                           z3="8.22628"
                           zFract="0.99416925"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41181"
                           xFract="0.49911681"
                           y3="7.66306"
                           yFract="0.86693716"
                           z3="1.2530"
                           zFract="0.1514286"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05402"
                           xFract="0.34550733"
                           y3="5.86178"
                           yFract="0.66315479"
                           z3="2.91914"
                           zFract="0.35278634"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23356"
                           xFract="0.47895103"
                           y3="7.45771"
                           yFract="0.84370551"
                           z3="4.34075"
                           zFract="0.52459194"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89225"
                           xFract="0.32720597"
                           y3="5.66328"
                           yFract="0.64069809"
                           z3="5.71026"
                           zFract="0.6901011"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31881"
                           xFract="0.48859553"
                           y3="7.54819"
                           yFract="0.85394169"
                           z3="7.05858"
                           zFract="0.8530494"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02669"
                           xFract="0.68181138"
                           y3="0.12375"
                           yFract="0.01400008"
                           z3="8.09495"
                           zFract="0.97829765"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29673"
                           xFract="0.82549352"
                           y3="1.5299"
                           yFract="0.17308062"
                           z3="1.4146"
                           zFract="0.17095842"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91221"
                           xFract="0.66886003"
                           y3="8.69529"
                           yFract="0.98371539"
                           z3="2.81604"
                           zFract="0.34032641"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49055"
                           xFract="0.84742076"
                           y3="1.22094"
                           yFract="0.13812736"
                           z3="4.23617"
                           zFract="0.51195315"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71109"
                           xFract="0.64610693"
                           y3="0.02219"
                           yFract="0.0025104"
                           z3="5.57431"
                           zFract="0.67367116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51988"
                           xFract="0.85073892"
                           y3="1.59063"
                           yFract="0.17995112"
                           z3="6.84659"
                           zFract="0.82742981"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93016"
                           xFract="0.67089075"
                           y3="3.12544"
                           yFract="0.35358722"
                           z3="8.0462"
                           zFract="0.97240607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.09505"
                           xFract="0.80267706"
                           y3="4.66584"
                           yFract="0.52785572"
                           z3="1.52341"
                           zFract="0.18410842"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05281"
                           xFract="0.68476639"
                           y3="3.00401"
                           yFract="0.3398496"
                           z3="2.83365"
                           zFract="0.34245463"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28998"
                           xFract="0.82472988"
                           y3="4.68052"
                           yFract="0.5295165"
                           z3="4.1820"
                           zFract="0.50540655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95091"
                           xFract="0.67323824"
                           y3="2.94271"
                           yFract="0.33291461"
                           z3="5.39577"
                           zFract="0.6520941"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33803"
                           xFract="0.83016587"
                           y3="4.44292"
                           yFract="0.50263634"
                           z3="6.75686"
                           zFract="0.81658568"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7384"
                           xFract="0.64919656"
                           y3="5.86527"
                           yFract="0.66354962"
                           z3="8.04147"
                           zFract="0.97183444"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30727"
                           xFract="0.82668593"
                           y3="7.16044"
                           yFract="0.81007476"
                           z3="1.34086"
                           zFract="0.16204673"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58856"
                           xFract="0.63224487"
                           y3="6.01495"
                           yFract="0.68048321"
                           z3="2.86127"
                           zFract="0.34579259"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39106"
                           xFract="0.83616526"
                           y3="7.27704"
                           yFract="0.82326595"
                           z3="4.1953"
                           zFract="0.50701389"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71945"
                           xFract="0.64705271"
                           y3="6.05638"
                           yFract="0.68517027"
                           z3="5.5604"
                           zFract="0.6719901"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32292"
                           xFract="0.82845645"
                           y3="7.32149"
                           yFract="0.82829467"
                           z3="6.89173"
                           zFract="0.8328851"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s26s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s40s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69054"
                           xFract="0.98317801"
                           y3="8.7602"
                           yFract="0.99105878"
                           z3="8.19075"
                           zFract="0.98987535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04004"
                           xFract="0.11766179"
                           y3="1.39609"
                           yFract="0.15794243"
                           z3="1.37079"
                           zFract="0.16566386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68475"
                           xFract="0.98252298"
                           y3="8.68403"
                           yFract="0.98244152"
                           z3="2.7216"
                           zFract="0.32891307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40175"
                           xFract="0.15858275"
                           y3="1.33338"
                           yFract="0.15084792"
                           z3="3.93407"
                           zFract="0.47544351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24208"
                           xFract="0.02738699"
                           y3="8.78541"
                           yFract="0.99391084"
                           z3="5.72267"
                           zFract="0.69160089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21889"
                           xFract="0.13789544"
                           y3="1.71783"
                           yFract="0.19434151"
                           z3="7.04007"
                           zFract="0.85081241"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.46679"
                           xFract="0.95786473"
                           y3="3.10911"
                           yFract="0.35173977"
                           z3="0.08345"
                           zFract="0.01008517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57089"
                           xFract="0.1777179"
                           y3="4.49441"
                           yFract="0.50846151"
                           z3="1.37017"
                           zFract="0.16558893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70438"
                           xFract="0.98474376"
                           y3="2.94551"
                           yFract="0.33323138"
                           z3="2.75455"
                           zFract="0.33289517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71007"
                           xFract="0.19346361"
                           y3="4.31173"
                           yFract="0.48779456"
                           z3="4.13673"
                           zFract="0.49993554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05919"
                           xFract="0.00669628"
                           y3="3.01101"
                           yFract="0.34064153"
                           z3="5.19613"
                           zFract="0.62796704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47433"
                           xFract="0.16679387"
                           y3="4.15778"
                           yFract="0.47037789"
                           z3="7.2848"
                           zFract="0.88038873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7896"
                           xFract="0.99438486"
                           y3="5.81087"
                           yFract="0.65739524"
                           z3="8.09098"
                           zFract="0.97781786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61167"
                           xFract="0.18233142"
                           y3="7.26019"
                           yFract="0.82135968"
                           z3="1.32715"
                           zFract="0.16038984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25375"
                           xFract="0.02870724"
                           y3="5.84237"
                           yFract="0.66095889"
                           z3="2.60602"
                           zFract="0.3149449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62255"
                           xFract="0.1835623"
                           y3="7.38813"
                           yFract="0.83583379"
                           z3="4.05289"
                           zFract="0.48980324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.42552"
                           xFract="0.04813992"
                           y3="5.87368"
                           yFract="0.66450106"
                           z3="5.46555"
                           zFract="0.66052721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47196"
                           xFract="0.16652575"
                           y3="7.33315"
                           yFract="0.82961379"
                           z3="7.15422"
                           zFract="0.86460776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95394"
                           xFract="0.33418509"
                           y3="0.19135"
                           yFract="0.0216478"
                           z3="0.05132"
                           zFract="0.00620217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.84659"
                           xFract="0.54830433"
                           y3="1.48343"
                           yFract="0.16782338"
                           z3="1.29082"
                           zFract="0.15599926"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86742"
                           xFract="0.32439691"
                           y3="0.19586"
                           yFract="0.02215803"
                           z3="2.47127"
                           zFract="0.29865998"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19563"
                           xFract="0.47465994"
                           y3="1.17368"
                           yFract="0.13278074"
                           z3="4.23216"
                           zFract="0.51146853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7952"
                           xFract="0.31622651"
                           y3="0.07554"
                           yFract="0.00854599"
                           z3="5.63988"
                           zFract="0.68159548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48815"
                           xFract="0.5077533"
                           y3="1.54123"
                           yFract="0.1743624"
                           z3="6.8947"
                           zFract="0.83324404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05795"
                           xFract="0.34595194"
                           y3="2.61259"
                           yFract="0.29556748"
                           z3="0.19793"
                           zFract="0.0239204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50319"
                           xFract="0.50945481"
                           y3="4.45461"
                           yFract="0.50395886"
                           z3="1.32938"
                           zFract="0.16065934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16252"
                           xFract="0.35778215"
                           y3="2.9274"
                           yFract="0.33118256"
                           z3="2.78991"
                           zFract="0.33716853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44838"
                           xFract="0.50325404"
                           y3="4.40392"
                           yFract="0.4982242"
                           z3="4.03393"
                           zFract="0.48751187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16365"
                           xFract="0.35790999"
                           y3="2.96145"
                           yFract="0.33503471"
                           z3="5.36595"
                           zFract="0.64849027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45208"
                           xFract="0.50367263"
                           y3="4.3127"
                           yFract="0.4879043"
                           z3="6.90038"
                           zFract="0.83393048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13678"
                           xFract="0.35487014"
                           y3="5.84118"
                           yFract="0.66082427"
                           z3="8.22606"
                           zFract="0.99414266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41975"
                           xFract="0.50001507"
                           y3="7.64664"
                           yFract="0.86507953"
                           z3="1.25669"
                           zFract="0.15187455"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04974"
                           xFract="0.34502313"
                           y3="5.86509"
                           yFract="0.66352925"
                           z3="2.90773"
                           zFract="0.35140741"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22962"
                           xFract="0.47850529"
                           y3="7.4566"
                           yFract="0.84357993"
                           z3="4.34369"
                           zFract="0.52494725"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8964"
                           xFract="0.32767547"
                           y3="5.65239"
                           yFract="0.63946608"
                           z3="5.70317"
                           zFract="0.68924426"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31116"
                           xFract="0.48773007"
                           y3="7.5476"
                           yFract="0.85387494"
                           z3="7.05912"
                           zFract="0.85311466"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01753"
                           xFract="0.68077509"
                           y3="0.12579"
                           yFract="0.01423087"
                           z3="8.0927"
                           zFract="0.97802573"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28591"
                           xFract="0.82426943"
                           y3="1.53074"
                           yFract="0.17317565"
                           z3="1.41257"
                           zFract="0.17071309"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90257"
                           xFract="0.66776944"
                           y3="8.69866"
                           yFract="0.98409664"
                           z3="2.82002"
                           zFract="0.34080741"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49502"
                           xFract="0.84792646"
                           y3="1.2150"
                           yFract="0.13745536"
                           z3="4.2464"
                           zFract="0.51318947"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70551"
                           xFract="0.64547565"
                           y3="0.02598"
                           yFract="0.00293917"
                           z3="5.56877"
                           zFract="0.67300164"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51606"
                           xFract="0.85030676"
                           y3="1.59137"
                           yFract="0.18003484"
                           z3="6.8542"
                           zFract="0.8283495"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93624"
                           xFract="0.67157859"
                           y3="3.12429"
                           yFract="0.35345712"
                           z3="8.05048"
                           zFract="0.97292332"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.09147"
                           xFract="0.80227205"
                           y3="4.66701"
                           yFract="0.52798809"
                           z3="1.52776"
                           zFract="0.18463413"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.0566"
                           xFract="0.68519516"
                           y3="3.00404"
                           yFract="0.339853"
                           z3="2.83548"
                           zFract="0.34267579"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29714"
                           xFract="0.82553991"
                           y3="4.66578"
                           yFract="0.52784894"
                           z3="4.17483"
                           zFract="0.50454004"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95286"
                           xFract="0.67345885"
                           y3="2.9440"
                           yFract="0.33306055"
                           z3="5.40334"
                           zFract="0.65300895"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34367"
                           xFract="0.83080394"
                           y3="4.43524"
                           yFract="0.50176749"
                           z3="6.75413"
                           zFract="0.81625575"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74185"
                           xFract="0.64958687"
                           y3="5.83333"
                           yFract="0.65993618"
                           z3="8.05326"
                           zFract="0.97325929"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29648"
                           xFract="0.82546524"
                           y3="7.16835"
                           yFract="0.81096964"
                           z3="1.33419"
                           zFract="0.16124064"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58383"
                           xFract="0.63170975"
                           y3="6.01355"
                           yFract="0.68032483"
                           z3="2.8715"
                           zFract="0.34702891"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38938"
                           xFract="0.8359752"
                           y3="7.26836"
                           yFract="0.82228397"
                           z3="4.17681"
                           zFract="0.50477933"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.72253"
                           xFract="0.64740116"
                           y3="6.0515"
                           yFract="0.68461819"
                           z3="5.55958"
                           zFract="0.671891"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32736"
                           xFract="0.82895876"
                           y3="7.31859"
                           yFract="0.82796659"
                           z3="6.89133"
                           zFract="0.83283676"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67593"
                           xFract="0.98152515"
                           y3="8.76482"
                           yFract="0.99158145"
                           z3="8.18643"
                           zFract="0.98935327"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03816"
                           xFract="0.1174491"
                           y3="1.39214"
                           yFract="0.15749556"
                           z3="1.35819"
                           zFract="0.16414111"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67886"
                           xFract="0.98185663"
                           y3="8.67507"
                           yFract="0.98142786"
                           z3="2.73511"
                           zFract="0.3305458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40722"
                           xFract="0.15920159"
                           y3="1.32385"
                           yFract="0.14976977"
                           z3="3.92402"
                           zFract="0.47422894"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23575"
                           xFract="0.02667086"
                           y3="8.77604"
                           yFract="0.99285079"
                           z3="5.72269"
                           zFract="0.69160331"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21805"
                           xFract="0.13780041"
                           y3="1.71492"
                           yFract="0.1940123"
                           z3="7.04177"
                           zFract="0.85101786"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.46025"
                           xFract="0.95712485"
                           y3="3.11446"
                           yFract="0.35234503"
                           z3="0.08062"
                           zFract="0.00974316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56672"
                           xFract="0.17724614"
                           y3="4.50495"
                           yFract="0.50965392"
                           z3="1.36298"
                           zFract="0.16472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70959"
                           xFract="0.98533317"
                           y3="2.96468"
                           yFract="0.33540012"
                           z3="2.75912"
                           zFract="0.33344747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71188"
                           xFract="0.19366838"
                           y3="4.31579"
                           yFract="0.48825387"
                           z3="4.12618"
                           zFract="0.49866055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07169"
                           xFract="0.00811043"
                           y3="2.99963"
                           yFract="0.33935409"
                           z3="5.20562"
                           zFract="0.62911393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45459"
                           xFract="0.16456065"
                           y3="4.15733"
                           yFract="0.47032698"
                           z3="7.28935"
                           zFract="0.88093861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79834"
                           xFract="0.99537364"
                           y3="5.80803"
                           yFract="0.65707394"
                           z3="8.09078"
                           zFract="0.97779369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61302"
                           xFract="0.18248415"
                           y3="7.25136"
                           yFract="0.82036072"
                           z3="1.31232"
                           zFract="0.15859759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25199"
                           xFract="0.02850813"
                           y3="5.8629"
                           yFract="0.66328149"
                           z3="2.59881"
                           zFract="0.31407355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63302"
                           xFract="0.18474679"
                           y3="7.38567"
                           yFract="0.83555548"
                           z3="4.05873"
                           zFract="0.49050902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.42009"
                           xFract="0.04752561"
                           y3="5.87618"
                           yFract="0.66478389"
                           z3="5.46631"
                           zFract="0.66061906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47888"
                           xFract="0.16730862"
                           y3="7.31901"
                           yFract="0.8280141"
                           z3="7.15919"
                           zFract="0.8652084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97254"
                           xFract="0.33628934"
                           y3="0.20888"
                           yFract="0.02363101"
                           z3="0.05521"
                           zFract="0.00667228"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.84192"
                           xFract="0.547776"
                           y3="1.49506"
                           yFract="0.1691391"
                           z3="1.28906"
                           zFract="0.15578655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86654"
                           xFract="0.32429735"
                           y3="0.19897"
                           yFract="0.02250987"
                           z3="2.45059"
                           zFract="0.29616075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17857"
                           xFract="0.4727299"
                           y3="1.18545"
                           yFract="0.13411231"
                           z3="4.2351"
                           zFract="0.51182384"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80508"
                           xFract="0.31734426"
                           y3="0.07895"
                           yFract="0.00893177"
                           z3="5.64494"
                           zFract="0.682207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47864"
                           xFract="0.50667742"
                           y3="1.54578"
                           yFract="0.17487715"
                           z3="6.90092"
                           zFract="0.83399574"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07976"
                           xFract="0.34841935"
                           y3="2.62544"
                           yFract="0.29702123"
                           z3="0.2024"
                           zFract="0.02446061"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51151"
                           xFract="0.51039607"
                           y3="4.47339"
                           yFract="0.50608347"
                           z3="1.32403"
                           zFract="0.16001278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16502"
                           xFract="0.35806498"
                           y3="2.93002"
                           yFract="0.33147897"
                           z3="2.79888"
                           zFract="0.33825258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45075"
                           xFract="0.50352217"
                           y3="4.38363"
                           yFract="0.49592875"
                           z3="4.04675"
                           zFract="0.48906121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14445"
                           xFract="0.35573786"
                           y3="2.9794"
                           yFract="0.33706543"
                           z3="5.36182"
                           zFract="0.64799114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45711"
                           xFract="0.50424169"
                           y3="4.31041"
                           yFract="0.48764522"
                           z3="6.91135"
                           zFract="0.83525623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15147"
                           xFract="0.35653205"
                           y3="5.85312"
                           yFract="0.66217506"
                           z3="8.22636"
                           zFract="0.99417892"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42809"
                           xFract="0.5009586"
                           y3="7.62879"
                           yFract="0.86306013"
                           z3="1.2608"
                           zFract="0.15237125"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04526"
                           xFract="0.3445163"
                           y3="5.86899"
                           yFract="0.66397047"
                           z3="2.89476"
                           zFract="0.34983995"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22507"
                           xFract="0.47799054"
                           y3="7.45553"
                           yFract="0.84345888"
                           z3="4.34585"
                           zFract="0.52520829"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90077"
                           xFract="0.32816986"
                           y3="5.64277"
                           yFract="0.63837775"
                           z3="5.69599"
                           zFract="0.68837653"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30349"
                           xFract="0.48686235"
                           y3="7.54664"
                           yFract="0.85376634"
                           z3="7.05844"
                           zFract="0.85303248"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00918"
                           xFract="0.67983044"
                           y3="0.12684"
                           yFract="0.01434966"
                           z3="8.0909"
                           zFract="0.9778082"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27534"
                           xFract="0.82307363"
                           y3="1.53051"
                           yFract="0.17314963"
                           z3="1.41044"
                           zFract="0.17045567"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8933"
                           xFract="0.66672071"
                           y3="8.70227"
                           yFract="0.98450505"
                           z3="2.82441"
                           zFract="0.34133795"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49888"
                           xFract="0.84836315"
                           y3="1.20959"
                           yFract="0.13684331"
                           z3="4.25661"
                           zFract="0.51442338"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70216"
                           xFract="0.64509666"
                           y3="0.02919"
                           yFract="0.00330232"
                           z3="5.56324"
                           zFract="0.67233332"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51172"
                           xFract="0.84981577"
                           y3="1.59177"
                           yFract="0.18008009"
                           z3="6.8606"
                           zFract="0.82912295"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9432"
                           xFract="0.67236599"
                           y3="3.12168"
                           yFract="0.35316184"
                           z3="8.05674"
                           zFract="0.97367986"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.08893"
                           xFract="0.8019847"
                           y3="4.66813"
                           yFract="0.5281148"
                           z3="1.53148"
                           zFract="0.1850837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05966"
                           xFract="0.68554134"
                           y3="3.00324"
                           yFract="0.33976249"
                           z3="2.8380"
                           zFract="0.34298034"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30481"
                           xFract="0.82640763"
                           y3="4.65142"
                           yFract="0.52622436"
                           z3="4.16751"
                           zFract="0.50365539"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9546"
                           xFract="0.6736557"
                           y3="2.94463"
                           yFract="0.33313183"
                           z3="5.41056"
                           zFract="0.65388151"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34985"
                           xFract="0.83150309"
                           y3="4.42864"
                           yFract="0.50102082"
                           z3="6.74992"
                           zFract="0.81574696"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74614"
                           xFract="0.6500722"
                           y3="5.80264"
                           yFract="0.65646416"
                           z3="8.06605"
                           zFract="0.974805"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28547"
                           xFract="0.82421966"
                           y3="7.17651"
                           yFract="0.8118928"
                           z3="1.32746"
                           zFract="0.1604273"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.5801"
                           xFract="0.63128777"
                           y3="6.01357"
                           yFract="0.68032709"
                           z3="2.8812"
                           zFract="0.34820119"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38807"
                           xFract="0.835827"
                           y3="7.25955"
                           yFract="0.82128728"
                           z3="4.15896"
                           zFract="0.5026221"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.72556"
                           xFract="0.64774395"
                           y3="6.04602"
                           yFract="0.68399822"
                           z3="5.55863"
                           zFract="0.67177619"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33192"
                           xFract="0.82947464"
                           y3="7.31544"
                           yFract="0.82761022"
                           z3="6.88984"
                           zFract="0.83265669"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66151"
                           xFract="0.97989379"
                           y3="8.76928"
                           yFract="0.99208602"
                           z3="8.18324"
                           zFract="0.98896775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03741"
                           xFract="0.11736425"
                           y3="1.38912"
                           yFract="0.1571539"
                           z3="1.34521"
                           zFract="0.16257244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67354"
                           xFract="0.98125477"
                           y3="8.66552"
                           yFract="0.98034745"
                           z3="2.74788"
                           zFract="0.33208909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41268"
                           xFract="0.15981929"
                           y3="1.31507"
                           yFract="0.14877647"
                           z3="3.91483"
                           zFract="0.4731183"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2288"
                           xFract="0.0258846"
                           y3="8.7664"
                           yFract="0.9917602"
                           z3="5.72157"
                           zFract="0.69146795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21812"
                           xFract="0.13780833"
                           y3="1.71176"
                           yFract="0.1936548"
                           z3="7.04332"
                           zFract="0.85120518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.45476"
                           xFract="0.95650375"
                           y3="3.12027"
                           yFract="0.35300233"
                           z3="0.07927"
                           zFract="0.00958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56337"
                           xFract="0.17686715"
                           y3="4.51396"
                           yFract="0.51067324"
                           z3="1.35584"
                           zFract="0.16385711"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71477"
                           xFract="0.9859192"
                           y3="2.98481"
                           yFract="0.33767747"
                           z3="2.76373"
                           zFract="0.3340046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71243"
                           xFract="0.1937306"
                           y3="4.32008"
                           yFract="0.48873921"
                           z3="4.11445"
                           zFract="0.49724294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08368"
                           xFract="0.00946688"
                           y3="2.98844"
                           yFract="0.33808814"
                           z3="5.21633"
                           zFract="0.63040826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43607"
                           xFract="0.16246544"
                           y3="4.15704"
                           yFract="0.47029417"
                           z3="7.29179"
                           zFract="0.88123349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80654"
                           xFract="0.99630132"
                           y3="5.80511"
                           yFract="0.6567436"
                           z3="8.09212"
                           zFract="0.97795564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61434"
                           xFract="0.18263348"
                           y3="7.24327"
                           yFract="0.81944549"
                           z3="1.29748"
                           zFract="0.15680414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24846"
                           xFract="0.02810877"
                           y3="5.88359"
                           yFract="0.66562219"
                           z3="2.59336"
                           zFract="0.31341491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64321"
                           xFract="0.1858996"
                           y3="7.38406"
                           yFract="0.83537334"
                           z3="4.06455"
                           zFract="0.49121239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.41314"
                           xFract="0.04673935"
                           y3="5.87831"
                           yFract="0.66502486"
                           z3="5.46752"
                           zFract="0.66076529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48707"
                           xFract="0.16823518"
                           y3="7.30518"
                           yFract="0.82644949"
                           z3="7.16318"
                           zFract="0.8656906"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98969"
                           xFract="0.33822955"
                           y3="0.2266"
                           yFract="0.02563571"
                           z3="0.05841"
                           zFract="0.00705901"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.83618"
                           xFract="0.54712663"
                           y3="1.50672"
                           yFract="0.17045822"
                           z3="1.28849"
                           zFract="0.15571767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86623"
                           xFract="0.32426228"
                           y3="0.20172"
                           yFract="0.02282098"
                           z3="2.43065"
                           zFract="0.29375094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16304"
                           xFract="0.47097296"
                           y3="1.19835"
                           yFract="0.13557171"
                           z3="4.23635"
                           zFract="0.5119749"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81359"
                           xFract="0.31830701"
                           y3="0.08225"
                           yFract="0.00930511"
                           z3="5.65133"
                           zFract="0.68297925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46883"
                           xFract="0.50556759"
                           y3="1.55051"
                           yFract="0.17541227"
                           z3="6.90652"
                           zFract="0.83467252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10043"
                           xFract="0.35075779"
                           y3="2.63985"
                           yFract="0.29865146"
                           z3="0.20707"
                           zFract="0.025025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51938"
                           xFract="0.51128641"
                           y3="4.49094"
                           yFract="0.50806894"
                           z3="1.31948"
                           zFract="0.1594629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16676"
                           xFract="0.35826183"
                           y3="2.93136"
                           yFract="0.33163056"
                           z3="2.80632"
                           zFract="0.33915173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45395"
                           xFract="0.50388419"
                           y3="4.36379"
                           yFract="0.49368421"
                           z3="4.06083"
                           zFract="0.49076281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12411"
                           xFract="0.35343675"
                           y3="2.99617"
                           yFract="0.33896265"
                           z3="5.35936"
                           zFract="0.64769384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4606"
                           xFract="0.50463652"
                           y3="4.30768"
                           yFract="0.48733637"
                           z3="6.92096"
                           zFract="0.83641763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.16518"
                           xFract="0.35808308"
                           y3="5.86486"
                           yFract="0.66350323"
                           z3="8.22717"
                           zFract="0.99427681"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43679"
                           xFract="0.50194284"
                           y3="7.60966"
                           yFract="0.86089591"
                           z3="1.26526"
                           zFract="0.15291026"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04076"
                           xFract="0.3440072"
                           y3="5.87335"
                           yFract="0.66446372"
                           z3="2.88041"
                           zFract="0.34810571"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21992"
                           xFract="0.47740791"
                           y3="7.45447"
                           yFract="0.84333896"
                           z3="4.34723"
                           zFract="0.52537507"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90532"
                           xFract="0.32868461"
                           y3="5.63441"
                           yFract="0.63743197"
                           z3="5.68882"
                           zFract="0.68751002"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29598"
                           xFract="0.48601273"
                           y3="7.54529"
                           yFract="0.85361361"
                           z3="7.05653"
                           zFract="0.85280165"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00163"
                           xFract="0.67897629"
                           y3="0.1269"
                           yFract="0.01435645"
                           z3="8.08952"
                           zFract="0.97764142"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2652"
                           xFract="0.82192647"
                           y3="1.52924"
                           yFract="0.17300595"
                           z3="1.40829"
                           zFract="0.17019584"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88439"
                           xFract="0.6657127"
                           y3="8.70618"
                           yFract="0.98494739"
                           z3="2.8292"
                           zFract="0.34191684"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50212"
                           xFract="0.8487297"
                           y3="1.20479"
                           yFract="0.13630028"
                           z3="4.26676"
                           zFract="0.51565004"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70093"
                           xFract="0.64495751"
                           y3="0.03187"
                           yFract="0.00360552"
                           z3="5.55775"
                           zFract="0.67166984"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50686"
                           xFract="0.84926595"
                           y3="1.5918"
                           yFract="0.18008349"
                           z3="6.86574"
                           zFract="0.82974414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95099"
                           xFract="0.67324729"
                           y3="3.11764"
                           yFract="0.35270479"
                           z3="8.06491"
                           zFract="0.97466723"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.0875"
                           xFract="0.80182292"
                           y3="4.66922"
                           yFract="0.52823811"
                           z3="1.53465"
                           zFract="0.1854668"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06197"
                           xFract="0.68580268"
                           y3="3.0016"
                           yFract="0.33957696"
                           z3="2.84119"
                           zFract="0.34336586"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31297"
                           xFract="0.82733079"
                           y3="4.63753"
                           yFract="0.52465296"
                           z3="4.16013"
                           zFract="0.5027635"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95614"
                           xFract="0.67382992"
                           y3="2.94457"
                           yFract="0.33312504"
                           z3="5.41741"
                           zFract="0.65470935"/>
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                           id="a48"
                           x3="7.35655"
                           xFract="0.83226108"
                           y3="4.42318"
                           yFract="0.50040312"
                           z3="6.7442"
                           zFract="0.81505568"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75141"
                           xFract="0.65066841"
                           y3="5.77362"
                           yFract="0.65318107"
                           z3="8.07956"
                           zFract="0.97643772"/>
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                           id="a50"
                           x3="7.27422"
                           xFract="0.82294692"
                           y3="7.18489"
                           yFract="0.81284084"
                           z3="1.32068"
                           zFract="0.15960792"/>
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                           id="a51"
                           x3="5.57736"
                           xFract="0.63097779"
                           y3="6.01489"
                           yFract="0.68047642"
                           z3="2.89043"
                           zFract="0.34931666"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38706"
                           xFract="0.83571273"
                           y3="7.25054"
                           yFract="0.82026796"
                           z3="4.14188"
                           zFract="0.50055794"/>
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                           id="a53"
                           x3="5.72853"
                           xFract="0.64807995"
                           y3="6.03997"
                           yFract="0.68331377"
                           z3="5.55758"
                           zFract="0.67164929"/>
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                           id="a54"
                           x3="7.33648"
                           xFract="0.82999052"
                           y3="7.31198"
                           yFract="0.82721879"
                           z3="6.8873"
                           zFract="0.83234972"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s8s10s20s22s25s26;s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s29s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64741"
                           xFract="0.97829863"
                           y3="8.77349"
                           yFract="0.99256231"
                           z3="8.18115"
                           zFract="0.98871516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03764"
                           xFract="0.11739027"
                           y3="1.38704"
                           yFract="0.15691858"
                           z3="1.33199"
                           zFract="0.16097477"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66888"
                           xFract="0.98072757"
                           y3="8.6555"
                           yFract="0.97921386"
                           z3="2.75973"
                           zFract="0.33352119"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41808"
                           xFract="0.1604302"
                           y3="1.30704"
                           yFract="0.14786802"
                           z3="3.90651"
                           zFract="0.4721128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22137"
                           xFract="0.02504403"
                           y3="8.75651"
                           yFract="0.99064133"
                           z3="5.71937"
                           zFract="0.69120207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21913"
                           xFract="0.13792259"
                           y3="1.70833"
                           yFract="0.19326676"
                           z3="7.04476"
                           zFract="0.85137921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.45032"
                           xFract="0.95600145"
                           y3="3.12641"
                           yFract="0.35369696"
                           z3="0.07951"
                           zFract="0.00960901"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56083"
                           xFract="0.17657979"
                           y3="4.52144"
                           yFract="0.51151947"
                           z3="1.34886"
                           zFract="0.16301355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71993"
                           xFract="0.98650296"
                           y3="3.00565"
                           yFract="0.34003514"
                           z3="2.76825"
                           zFract="0.33455086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71153"
                           xFract="0.19362878"
                           y3="4.3247"
                           yFract="0.48926188"
                           z3="4.10154"
                           zFract="0.49568273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09522"
                           xFract="0.01077243"
                           y3="2.9775"
                           yFract="0.33685047"
                           z3="5.22813"
                           zFract="0.63183433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41895"
                           xFract="0.16052863"
                           y3="4.15685"
                           yFract="0.47027268"
                           z3="7.29204"
                           zFract="0.8812637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8140"
                           xFract="0.99714528"
                           y3="5.8022"
                           yFract="0.65641438"
                           z3="8.0950"
                           zFract="0.97830369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61565"
                           xFract="0.18278169"
                           y3="7.23607"
                           yFract="0.81863094"
                           z3="1.28272"
                           zFract="0.15502035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24319"
                           xFract="0.02751257"
                           y3="5.90434"
                           yFract="0.66796968"
                           z3="2.58967"
                           zFract="0.31296896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65309"
                           xFract="0.18701735"
                           y3="7.38331"
                           yFract="0.83528849"
                           z3="4.07035"
                           zFract="0.49191333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.40475"
                           xFract="0.04579017"
                           y3="5.88006"
                           yFract="0.66522284"
                           z3="5.4691"
                           zFract="0.66095623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49646"
                           xFract="0.16929748"
                           y3="7.29188"
                           yFract="0.82494483"
                           z3="7.16608"
                           zFract="0.86604108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00537"
                           xFract="0.34000346"
                           y3="0.24431"
                           yFract="0.02763927"
                           z3="0.06087"
                           zFract="0.00735631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.82954"
                           xFract="0.54637543"
                           y3="1.51827"
                           yFract="0.17176489"
                           z3="1.28919"
                           zFract="0.15580227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86654"
                           xFract="0.32429735"
                           y3="0.20409"
                           yFract="0.02308911"
                           z3="2.41161"
                           zFract="0.2914499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14909"
                           xFract="0.46939477"
                           y3="1.21231"
                           yFract="0.13715103"
                           z3="4.23593"
                           zFract="0.51192415"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8206"
                           xFract="0.31910007"
                           y3="0.0854"
                           yFract="0.00966147"
                           z3="5.65905"
                           zFract="0.68391223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45887"
                           xFract="0.5044408"
                           y3="1.55543"
                           yFract="0.17596888"
                           z3="6.91133"
                           zFract="0.83525382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1197"
                           xFract="0.35293784"
                           y3="2.65594"
                           yFract="0.30047175"
                           z3="0.21192"
                           zFract="0.02561113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52667"
                           xFract="0.51211115"
                           y3="4.50703"
                           yFract="0.50988923"
                           z3="1.31599"
                           zFract="0.15904112"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16771"
                           xFract="0.35836931"
                           y3="2.93149"
                           yFract="0.33164527"
                           z3="2.81207"
                           zFract="0.33984663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45802"
                           xFract="0.50434464"
                           y3="4.34475"
                           yFract="0.49153018"
                           z3="4.07593"
                           zFract="0.49258769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10267"
                           xFract="0.3510112"
                           y3="3.01159"
                           yFract="0.34070714"
                           z3="5.35877"
                           zFract="0.64762254"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46246"
                           xFract="0.50484694"
                           y3="4.30445"
                           yFract="0.48697096"
                           z3="6.92907"
                           zFract="0.83739775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.17778"
                           xFract="0.35950855"
                           y3="5.87623"
                           yFract="0.66478954"
                           z3="8.22843"
                           zFract="0.99442909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44579"
                           xFract="0.50296103"
                           y3="7.5894"
                           yFract="0.85860386"
                           z3="1.27002"
                           zFract="0.15348552"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03641"
                           xFract="0.34351508"
                           y3="5.87806"
                           yFract="0.66499657"
                           z3="2.86483"
                           zFract="0.34622282"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21423"
                           xFract="0.47676419"
                           y3="7.45344"
                           yFract="0.84322244"
                           z3="4.34786"
                           zFract="0.5254512"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91003"
                           xFract="0.32921746"
                           y3="5.62731"
                           yFract="0.63662873"
                           z3="5.68173"
                           zFract="0.68665317"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28882"
                           xFract="0.4852027"
                           y3="7.54355"
                           yFract="0.85341676"
                           z3="7.05339"
                           zFract="0.85242217"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99481"
                           xFract="0.67820473"
                           y3="0.12596"
                           yFract="0.0142501"
                           z3="8.08854"
                           zFract="0.97752298"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25564"
                           xFract="0.82084493"
                           y3="1.52698"
                           yFract="0.17275027"
                           z3="1.4062"
                           zFract="0.16994326"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87582"
                           xFract="0.66474316"
                           y3="8.71042"
                           yFract="0.98542707"
                           z3="2.83438"
                           zFract="0.34254286"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50474"
                           xFract="0.84902611"
                           y3="1.20067"
                           yFract="0.13583418"
                           z3="4.27679"
                           zFract="0.51686219"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7017"
                           xFract="0.64504462"
                           y3="0.03403"
                           yFract="0.00384988"
                           z3="5.55235"
                           zFract="0.67101723"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50152"
                           xFract="0.84866182"
                           y3="1.59148"
                           yFract="0.18004729"
                           z3="6.86958"
                           zFract="0.83020821"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95955"
                           xFract="0.6742157"
                           y3="3.11223"
                           yFract="0.35209275"
                           z3="8.07491"
                           zFract="0.97587576"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.08724"
                           xFract="0.8017935"
                           y3="4.67028"
                           yFract="0.52835803"
                           z3="1.53735"
                           zFract="0.1857931"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06354"
                           xFract="0.68598029"
                           y3="2.9991"
                           yFract="0.33929413"
                           z3="2.84503"
                           zFract="0.34382994"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32163"
                           xFract="0.82831051"
                           y3="4.62418"
                           yFract="0.52314265"
                           z3="4.15275"
                           zFract="0.50187161"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95746"
                           xFract="0.67397925"
                           y3="2.94375"
                           yFract="0.33303227"
                           z3="5.42388"
                           zFract="0.65549127"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36374"
                           xFract="0.8330745"
                           y3="4.41891"
                           yFract="0.49992004"
                           z3="6.73698"
                           zFract="0.81418313"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75783"
                           xFract="0.65139472"
                           y3="5.74666"
                           yFract="0.65013103"
                           z3="8.09349"
                           zFract="0.9781212"/>
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                           id="a50"
                           x3="7.26276"
                           xFract="0.82165043"
                           y3="7.19344"
                           yFract="0.81380812"
                           z3="1.31386"
                           zFract="0.1587837"/>
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                           id="a51"
                           x3="5.57555"
                           xFract="0.63077302"
                           y3="6.01738"
                           yFract="0.68075812"
                           z3="2.89926"
                           zFract="0.35038379"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3863"
                           xFract="0.83562675"
                           y3="7.2413"
                           yFract="0.81922262"
                           z3="4.1257"
                           zFract="0.49860254"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73145"
                           xFract="0.64841029"
                           y3="6.03338"
                           yFract="0.68256823"
                           z3="5.55647"
                           zFract="0.67151515"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34091"
                           xFract="0.83049169"
                           y3="7.30815"
                           yFract="0.82678549"
                           z3="6.88373"
                           zFract="0.83191828"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s2s8s19s20;s25;s4s10s20s22s25s26;s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s17s18s28s29s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63373"
                           xFract="0.97675098"
                           y3="8.77737"
                           yFract="0.99300126"
                           z3="8.18014"
                           zFract="0.9885931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.03873"
                           xFract="0.11751358"
                           y3="1.38591"
                           yFract="0.15679074"
                           z3="1.31867"
                           zFract="0.15936501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66501"
                           xFract="0.98028975"
                           y3="8.64516"
                           yFract="0.97804408"
                           z3="2.77053"
                           zFract="0.3348264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42337"
                           xFract="0.16102867"
                           y3="1.29977"
                           yFract="0.14704556"
                           z3="3.89907"
                           zFract="0.47121366"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21358"
                           xFract="0.02416273"
                           y3="8.74636"
                           yFract="0.98949304"
                           z3="5.71616"
                           zFract="0.69081414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2211"
                           xFract="0.13814546"
                           y3="1.70462"
                           yFract="0.19284704"
                           z3="7.04614"
                           zFract="0.85154599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44688"
                           xFract="0.95561227"
                           y3="3.13275"
                           yFract="0.35441421"
                           z3="0.08141"
                           zFract="0.00983863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55909"
                           xFract="0.17638294"
                           y3="4.52743"
                           yFract="0.51219713"
                           z3="1.34212"
                           zFract="0.16219901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.72509"
                           xFract="0.98708672"
                           y3="3.02698"
                           yFract="0.34244825"
                           z3="2.7726"
                           zFract="0.33507657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70905"
                           xFract="0.19334821"
                           y3="4.32977"
                           yFract="0.48983546"
                           z3="4.08746"
                           zFract="0.49398113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10634"
                           xFract="0.01203045"
                           y3="2.96685"
                           yFract="0.33564562"
                           z3="5.24088"
                           zFract="0.6333752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40343"
                           xFract="0.15877282"
                           y3="4.15673"
                           yFract="0.4702591"
                           z3="7.29004"
                           zFract="0.88102199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82054"
                           xFract="0.99788517"
                           y3="5.79939"
                           yFract="0.65609648"
                           z3="8.09943"
                           zFract="0.97883907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61698"
                           xFract="0.18293215"
                           y3="7.22988"
                           yFract="0.81793065"
                           z3="1.26811"
                           zFract="0.15325469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23624"
                           xFract="0.0267263"
                           y3="5.92506"
                           yFract="0.67031378"
                           z3="2.58768"
                           zFract="0.31272846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66264"
                           xFract="0.18809776"
                           y3="7.3834"
                           yFract="0.83529867"
                           z3="4.07613"
                           zFract="0.49261186"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.39501"
                           xFract="0.04468826"
                           y3="5.88142"
                           yFract="0.6653767"
                           z3="5.47101"
                           zFract="0.66118706"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50697"
                           xFract="0.1704865"
                           y3="7.27931"
                           yFract="0.82352276"
                           z3="7.16778"
                           zFract="0.86624653"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01957"
                           xFract="0.34160994"
                           y3="0.26181"
                           yFract="0.02961908"
                           z3="0.06255"
                           zFract="0.00755934"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.82213"
                           xFract="0.54553712"
                           y3="1.5296"
                           yFract="0.17304668"
                           z3="1.29124"
                           zFract="0.15605001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86749"
                           xFract="0.32440483"
                           y3="0.20602"
                           yFract="0.02330745"
                           z3="2.39359"
                           zFract="0.28927214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13678"
                           xFract="0.46800212"
                           y3="1.22722"
                           yFract="0.13883783"
                           z3="4.23391"
                           zFract="0.51168002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82605"
                           xFract="0.31971664"
                           y3="0.08838"
                           yFract="0.0099986"
                           z3="5.66807"
                           zFract="0.68500232"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44891"
                           xFract="0.503314"
                           y3="1.56057"
                           yFract="0.17655038"
                           z3="6.91518"
                           zFract="0.8357191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13735"
                           xFract="0.35493462"
                           y3="2.67377"
                           yFract="0.3024889"
                           z3="0.21689"
                           zFract="0.02621177"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53325"
                           xFract="0.51285555"
                           y3="4.52148"
                           yFract="0.51152399"
                           z3="1.31379"
                           zFract="0.15877524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16786"
                           xFract="0.35838628"
                           y3="2.93045"
                           yFract="0.33152761"
                           z3="2.81601"
                           zFract="0.34032279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46298"
                           xFract="0.50490577"
                           y3="4.32682"
                           yFract="0.48950172"
                           z3="4.09182"
                           zFract="0.49450804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08012"
                           xFract="0.34846008"
                           y3="3.0255"
                           yFract="0.34228081"
                           z3="5.36023"
                           zFract="0.64779899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46268"
                           xFract="0.50487183"
                           y3="4.30065"
                           yFract="0.48654106"
                           z3="6.93562"
                           zFract="0.83818933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.18918"
                           xFract="0.36079825"
                           y3="5.88704"
                           yFract="0.6660125"
                           z3="8.23013"
                           zFract="0.99463454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45502"
                           xFract="0.50400524"
                           y3="7.56816"
                           yFract="0.85620094"
                           z3="1.27501"
                           zFract="0.15408857"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03236"
                           xFract="0.3430569"
                           y3="5.88299"
                           yFract="0.66555432"
                           z3="2.84814"
                           zFract="0.34420579"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20803"
                           xFract="0.47606277"
                           y3="7.45244"
                           yFract="0.8431093"
                           z3="4.34776"
                           zFract="0.52543912"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91487"
                           xFract="0.32976502"
                           y3="5.62146"
                           yFract="0.63596691"
                           z3="5.67476"
                           zFract="0.68581083"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28214"
                           xFract="0.48444698"
                           y3="7.54142"
                           yFract="0.85317579"
                           z3="7.04903"
                           zFract="0.85189525"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98867"
                           xFract="0.6775101"
                           y3="0.12403"
                           yFract="0.01403176"
                           z3="8.08794"
                           zFract="0.97745047"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24681"
                           xFract="0.81984597"
                           y3="1.52378"
                           yFract="0.17238825"
                           z3="1.40425"
                           zFract="0.16970759"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86759"
                           xFract="0.66381208"
                           y3="8.71503"
                           yFract="0.98594861"
                           z3="2.83997"
                           zFract="0.34321842"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50676"
                           xFract="0.84925463"
                           y3="1.19727"
                           yFract="0.13544953"
                           z3="4.28663"
                           zFract="0.51805138"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70433"
                           xFract="0.64534216"
                           y3="0.03574"
                           yFract="0.00404334"
                           z3="5.54706"
                           zFract="0.67037792"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49573"
                           xFract="0.84800679"
                           y3="1.5908"
                           yFract="0.17997036"
                           z3="6.87211"
                           zFract="0.83051397"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96881"
                           xFract="0.6752633"
                           y3="3.10556"
                           yFract="0.35133816"
                           z3="8.08662"
                           zFract="0.97729095"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.08821"
                           xFract="0.80190324"
                           y3="4.67131"
                           yFract="0.52847456"
                           z3="1.5397"
                           zFract="0.18607711"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06436"
                           xFract="0.68607306"
                           y3="2.99572"
                           yFract="0.33891174"
                           z3="2.8495"
                           zFract="0.34437015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33075"
                           xFract="0.82934227"
                           y3="4.61146"
                           yFract="0.52170361"
                           z3="4.14548"
                           zFract="0.50099301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95859"
                           xFract="0.67410709"
                           y3="2.94214"
                           yFract="0.33285013"
                           z3="5.42999"
                           zFract="0.65622968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37141"
                           xFract="0.83394222"
                           y3="4.41582"
                           yFract="0.49957047"
                           z3="6.7283"
                           zFract="0.81313412"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.76555"
                           xFract="0.6522681"
                           y3="5.72209"
                           yFract="0.64735138"
                           z3="8.10753"
                           zFract="0.97981798"/>
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                           id="a50"
                           x3="7.25106"
                           xFract="0.82032679"
                           y3="7.20213"
                           yFract="0.81479124"
                           z3="1.30702"
                           zFract="0.15795707"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57463"
                           xFract="0.63066894"
                           y3="6.02089"
                           yFract="0.68115522"
                           z3="2.90779"
                           zFract="0.35141466"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3857"
                           xFract="0.83555888"
                           y3="7.23179"
                           yFract="0.81814673"
                           z3="4.11051"
                           zFract="0.49676678"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7343"
                           xFract="0.64873272"
                           y3="6.02627"
                           yFract="0.68176387"
                           z3="5.55532"
                           zFract="0.67137617"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34512"
                           xFract="0.83096798"
                           y3="7.30388"
                           yFract="0.82630242"
                           z3="6.87919"
                           zFract="0.83136961"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6;;;s8s10s14;s5s15;s10s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s22s24s27s28;s29;s12s18s30;;s8s10s14s16s26s28;s16s33;s10s12s16s17s18s28s29s30s31s34;s31;s24;s7s9s20;s32s34;s9;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62058"
                           xFract="0.9752633"
                           y3="8.78085"
                           yFract="0.99339496"
                           z3="8.18017"
                           zFract="0.98859673"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04056"
                           xFract="0.11772061"
                           y3="1.38574"
                           yFract="0.15677151"
                           z3="1.30539"
                           zFract="0.15776008"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6620"
                           xFract="0.97994922"
                           y3="8.63463"
                           yFract="0.9768528"
                           z3="2.78014"
                           zFract="0.3359878"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4285"
                           xFract="0.16160904"
                           y3="1.29325"
                           yFract="0.14630793"
                           z3="3.8925"
                           zFract="0.47041966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20554"
                           xFract="0.02325315"
                           y3="8.73596"
                           yFract="0.98831646"
                           z3="5.71202"
                           zFract="0.69031381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22402"
                           xFract="0.13847581"
                           y3="1.70059"
                           yFract="0.19239112"
                           z3="7.04749"
                           zFract="0.85170914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44444"
                           xFract="0.95533623"
                           y3="3.13919"
                           yFract="0.35514278"
                           z3="0.08501"
                           zFract="0.0102737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55809"
                           xFract="0.17626981"
                           y3="4.5320"
                           yFract="0.51271414"
                           z3="1.33573"
                           zFract="0.16142676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73028"
                           xFract="0.98767387"
                           y3="3.04858"
                           yFract="0.3448919"
                           z3="2.77668"
                           zFract="0.33556965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7049"
                           xFract="0.19287872"
                           y3="4.33539"
                           yFract="0.49047126"
                           z3="4.07222"
                           zFract="0.49213933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11708"
                           xFract="0.01324549"
                           y3="2.95651"
                           yFract="0.33447583"
                           z3="5.25446"
                           zFract="0.63501638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38964"
                           xFract="0.15721273"
                           y3="4.15665"
                           yFract="0.47025005"
                           z3="7.28571"
                           zFract="0.8804987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8260"
                           xFract="0.99850287"
                           y3="5.79676"
                           yFract="0.65579894"
                           z3="8.10541"
                           zFract="0.97956177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61832"
                           xFract="0.18308375"
                           y3="7.22482"
                           yFract="0.8173582"
                           z3="1.25374"
                           zFract="0.15151803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2277"
                           xFract="0.02576015"
                           y3="5.94565"
                           yFract="0.67264317"
                           z3="2.58733"
                           zFract="0.31268616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67184"
                           xFract="0.18913857"
                           y3="7.38433"
                           yFract="0.83540388"
                           z3="4.08191"
                           zFract="0.49331039"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3840"
                           xFract="0.04344268"
                           y3="5.88242"
                           yFract="0.66548983"
                           z3="5.4732"
                           zFract="0.66145173"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51849"
                           xFract="0.17178978"
                           y3="7.2676"
                           yFract="0.82219799"
                           z3="7.16817"
                           zFract="0.86629366"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03229"
                           xFract="0.34304898"
                           y3="0.27892"
                           yFract="0.03155477"
                           z3="0.06343"
                           zFract="0.0076657"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.81413"
                           xFract="0.54463207"
                           y3="1.54057"
                           yFract="0.17428774"
                           z3="1.2947"
                           zFract="0.15646816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86911"
                           xFract="0.3245881"
                           y3="0.20748"
                           yFract="0.02347262"
                           z3="2.37671"
                           zFract="0.28723214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12613"
                           xFract="0.46679726"
                           y3="1.24294"
                           yFract="0.14061626"
                           z3="4.23041"
                           zFract="0.51125704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82989"
                           xFract="0.32015106"
                           y3="0.09121"
                           yFract="0.01031877"
                           z3="5.67832"
                           zFract="0.68624106"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43912"
                           xFract="0.50220644"
                           y3="1.56596"
                           yFract="0.17716016"
                           z3="6.91792"
                           zFract="0.83605024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.15319"
                           xFract="0.35672663"
                           y3="2.69343"
                           yFract="0.30471307"
                           z3="0.22195"
                           zFract="0.02682329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5390"
                           xFract="0.51350606"
                           y3="4.5341"
                           yFract="0.51295172"
                           z3="1.31311"
                           zFract="0.15869306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16718"
                           xFract="0.35830935"
                           y3="2.92836"
                           yFract="0.33129117"
                           z3="2.81804"
                           zFract="0.34056812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46882"
                           xFract="0.50556646"
                           y3="4.31021"
                           yFract="0.4876226"
                           z3="4.1083"
                           zFract="0.4964997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05646"
                           xFract="0.34578338"
                           y3="3.03776"
                           yFract="0.34366781"
                           z3="5.36385"
                           zFract="0.64823647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46129"
                           xFract="0.50471458"
                           y3="4.29622"
                           yFract="0.48603988"
                           z3="6.94059"
                           zFract="0.83878997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.19933"
                           xFract="0.36194654"
                           y3="5.89713"
                           yFract="0.667154"
                           z3="8.23221"
                           zFract="0.99488591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46444"
                           xFract="0.50507094"
                           y3="7.54611"
                           yFract="0.85370638"
                           z3="1.28016"
                           zFract="0.15471096"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02872"
                           xFract="0.34264509"
                           y3="5.88807"
                           yFract="0.66612903"
                           z3="2.83051"
                           zFract="0.34207516"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20136"
                           xFract="0.47530818"
                           y3="7.4515"
                           yFract="0.84300296"
                           z3="4.34698"
                           zFract="0.52534485"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91978"
                           xFract="0.3303205"
                           y3="5.61686"
                           yFract="0.6354465"
                           z3="5.66794"
                           zFract="0.68498661"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27609"
                           xFract="0.48376253"
                           y3="7.53895"
                           yFract="0.85289635"
                           z3="7.04346"
                           zFract="0.8512221"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98311"
                           xFract="0.67688109"
                           y3="0.12112"
                           yFract="0.01370255"
                           z3="8.08772"
                           zFract="0.97742388"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23883"
                           xFract="0.81894318"
                           y3="1.51966"
                           yFract="0.17192215"
                           z3="1.40251"
                           zFract="0.16949731"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85966"
                           xFract="0.66291495"
                           y3="8.72002"
                           yFract="0.98651314"
                           z3="2.84593"
                           zFract="0.34393871"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.5082"
                           xFract="0.84941754"
                           y3="1.19465"
                           yFract="0.13515312"
                           z3="4.29622"
                           zFract="0.51921036"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70866"
                           xFract="0.64583202"
                           y3="0.03701"
                           yFract="0.00418701"
                           z3="5.54191"
                           zFract="0.66975553"/>
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                           id="a42"
                           x3="7.48956"
                           xFract="0.84730876"
                           y3="1.58979"
                           yFract="0.17985609"
                           z3="6.87332"
                           zFract="0.8306602"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97865"
                           xFract="0.67637652"
                           y3="3.09774"
                           yFract="0.35045346"
                           z3="8.09989"
                           zFract="0.97889466"/>
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                           xFract="0.80215553"
                           y3="4.67231"
                           yFract="0.52858769"
                           z3="1.54181"
                           zFract="0.18633211"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06445"
                           xFract="0.68608324"
                           y3="2.99147"
                           yFract="0.33843093"
                           z3="2.85456"
                           zFract="0.34498167"/>
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                           id="a46"
                           x3="7.34029"
                           xFract="0.83042155"
                           y3="4.59942"
                           yFract="0.5203415"
                           z3="4.13839"
                           zFract="0.50013616"/>
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                           xFract="0.67421344"
                           y3="2.9397"
                           yFract="0.33257409"
                           z3="5.43575"
                           zFract="0.65692579"/>
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                           xFract="0.83485972"
                           y3="4.41392"
                           yFract="0.49935552"
                           z3="6.71822"
                           zFract="0.81191593"/>
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                           xFract="0.65330325"
                           y3="5.7002"
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                           z3="8.12133"
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                           id="a50"
                           x3="7.23915"
                           xFract="0.81897938"
                           y3="7.21094"
                           yFract="0.81578793"
                           z3="1.30018"
                           zFract="0.15713044"/>
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                           x3="5.57457"
                           xFract="0.63066215"
                           y3="6.02523"
                           yFract="0.68164621"
                           z3="2.91607"
                           zFract="0.35241532"/>
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                           x3="7.38519"
                           xFract="0.83550118"
                           y3="7.22198"
                           yFract="0.81703691"
                           z3="4.09644"
                           zFract="0.49506638"/>
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                           id="a53"
                           x3="5.73709"
                           xFract="0.64904836"
                           y3="6.01869"
                           yFract="0.68090633"
                           z3="5.55415"
                           zFract="0.67123477"/>
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                           id="a54"
                           x3="7.34903"
                           xFract="0.83141033"
                           y3="7.29914"
                           yFract="0.82576617"
                           z3="6.87372"
                           zFract="0.83070854"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60805"
                           xFract="0.97384575"
                           y3="8.78389"
                           yFract="0.99373888"
                           z3="8.18119"
                           zFract="0.98872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04304"
                           xFract="0.11800118"
                           y3="1.38654"
                           yFract="0.15686202"
                           z3="1.29227"
                           zFract="0.15617449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65995"
                           xFract="0.9797173"
                           y3="8.62406"
                           yFract="0.975657"
                           z3="2.78848"
                           zFract="0.33699571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43342"
                           xFract="0.16216564"
                           y3="1.28746"
                           yFract="0.1456529"
                           z3="3.88681"
                           zFract="0.469732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19736"
                           xFract="0.02232773"
                           y3="8.72534"
                           yFract="0.987115"
                           z3="5.70702"
                           zFract="0.68970954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22789"
                           xFract="0.13891363"
                           y3="1.69621"
                           yFract="0.1918956"
                           z3="7.04884"
                           zFract="0.85187229"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44295"
                           xFract="0.95516766"
                           y3="3.14561"
                           yFract="0.35586909"
                           z3="0.09033"
                           zFract="0.01091664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55778"
                           xFract="0.17623474"
                           y3="4.5352"
                           yFract="0.51307616"
                           z3="1.32976"
                           zFract="0.16070526"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73552"
                           xFract="0.98826669"
                           y3="3.07025"
                           yFract="0.34734347"
                           z3="2.78041"
                           zFract="0.33602043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69904"
                           xFract="0.19221576"
                           y3="4.34165"
                           yFract="0.49117947"
                           z3="4.05587"
                           zFract="0.49016338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12747"
                           xFract="0.01442093"
                           y3="2.94653"
                           yFract="0.33334678"
                           z3="5.26871"
                           zFract="0.63673854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37769"
                           xFract="0.1558608"
                           y3="4.15658"
                           yFract="0.47024213"
                           z3="7.27904"
                           zFract="0.87969261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83025"
                           xFract="0.99898368"
                           y3="5.79441"
                           yFract="0.65553308"
                           z3="8.11292"
                           zFract="0.98046937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61967"
                           xFract="0.18323648"
                           y3="7.22098"
                           yFract="0.81692378"
                           z3="1.23969"
                           zFract="0.14982005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2177"
                           xFract="0.02462883"
                           y3="5.96601"
                           yFract="0.67494653"
                           z3="2.58851"
                           zFract="0.31282877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68067"
                           xFract="0.19013753"
                           y3="7.38606"
                           yFract="0.8355996"
                           z3="4.08769"
                           zFract="0.49400892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.37183"
                           xFract="0.04206586"
                           y3="5.88306"
                           yFract="0.66556223"
                           z3="5.47563"
                           zFract="0.6617454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53092"
                           xFract="0.17319601"
                           y3="7.25687"
                           yFract="0.82098408"
                           z3="7.16715"
                           zFract="0.86617039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04355"
                           xFract="0.34432284"
                           y3="0.29546"
                           yFract="0.03342598"
                           z3="0.06346"
                           zFract="0.00766932"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.80566"
                           xFract="0.54367384"
                           y3="1.55105"
                           yFract="0.17547336"
                           z3="1.29962"
                           zFract="0.15706276"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87139"
                           xFract="0.32484604"
                           y3="0.20841"
                           yFract="0.02357784"
                           z3="2.36112"
                           zFract="0.28534804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.11714"
                           xFract="0.46578021"
                           y3="1.25932"
                           yFract="0.14246937"
                           z3="4.22558"
                           zFract="0.51067332"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83214"
                           xFract="0.32040561"
                           y3="0.09392"
                           yFract="0.01062536"
                           z3="5.6897"
                           zFract="0.68761637"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42962"
                           xFract="0.50113169"
                           y3="1.57162"
                           yFract="0.17780048"
                           z3="6.91943"
                           zFract="0.83623273"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.16704"
                           xFract="0.35829351"
                           y3="2.71496"
                           yFract="0.3071488"
                           z3="0.22703"
                           zFract="0.02743722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54381"
                           xFract="0.51405023"
                           y3="4.54474"
                           yFract="0.51415544"
                           z3="1.31417"
                           zFract="0.15882117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16565"
                           xFract="0.35813626"
                           y3="2.92533"
                           yFract="0.33094838"
                           z3="2.81811"
                           zFract="0.34057658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4755"
                           xFract="0.50632218"
                           y3="4.29508"
                           yFract="0.48591091"
                           z3="4.12517"
                           zFract="0.49853849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03167"
                           xFract="0.34297883"
                           y3="3.0483"
                           yFract="0.34486022"
                           z3="5.36967"
                           zFract="0.64893984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45838"
                           xFract="0.50438536"
                           y3="4.29112"
                           yFract="0.48546291"
                           z3="6.94401"
                           zFract="0.83920329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20819"
                           xFract="0.36294889"
                           y3="5.90632"
                           yFract="0.66819368"
                           z3="8.23465"
                           zFract="0.99518079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47399"
                           xFract="0.50615135"
                           y3="7.52343"
                           yFract="0.85114054"
                           z3="1.28539"
                           zFract="0.15534302"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02558"
                           xFract="0.34228986"
                           y3="5.89321"
                           yFract="0.66671052"
                           z3="2.81204"
                           zFract="0.339843"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19427"
                           xFract="0.47450608"
                           y3="7.45065"
                           yFract="0.8429068"
                           z3="4.34556"
                           zFract="0.52517324"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92472"
                           xFract="0.33087937"
                           y3="5.61349"
                           yFract="0.63506525"
                           z3="5.6613"
                           zFract="0.68418415"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27078"
                           xFract="0.4831618"
                           y3="7.53617"
                           yFract="0.85258184"
                           z3="7.03668"
                           zFract="0.85040272"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97803"
                           xFract="0.67630638"
                           y3="0.11728"
                           yFract="0.01326812"
                           z3="8.08786"
                           zFract="0.9774408"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23181"
                           xFract="0.81814899"
                           y3="1.51466"
                           yFract="0.17135649"
                           z3="1.40106"
                           zFract="0.16932207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85201"
                           xFract="0.66204949"
                           y3="8.72541"
                           yFract="0.98712292"
                           z3="2.85227"
                           zFract="0.34470491"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50908"
                           xFract="0.8495171"
                           y3="1.19286"
                           yFract="0.13495062"
                           z3="4.30548"
                           zFract="0.52032946"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71453"
                           xFract="0.6464961"
                           y3="0.0379"
                           yFract="0.0042877"
                           z3="5.53691"
                           zFract="0.66915127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48306"
                           xFract="0.8465734"
                           y3="1.58845"
                           yFract="0.1797045"
                           z3="6.87326"
                           zFract="0.83065295"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98897"
                           xFract="0.67754404"
                           y3="3.08894"
                           yFract="0.3494579"
                           z3="8.11454"
                           zFract="0.98066516"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.09397"
                           xFract="0.80255488"
                           y3="4.67325"
                           yFract="0.52869403"
                           z3="1.54383"
                           zFract="0.18657623"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06386"
                           xFract="0.6860165"
                           y3="2.98635"
                           yFract="0.33785169"
                           z3="2.86017"
                           zFract="0.34565965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3502"
                           xFract="0.83154269"
                           y3="4.58811"
                           yFract="0.51906198"
                           z3="4.13157"
                           zFract="0.49931194"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96033"
                           xFract="0.67430394"
                           y3="2.93641"
                           yFract="0.33220188"
                           z3="5.44119"
                           zFract="0.65758323"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38803"
                           xFract="0.83582247"
                           y3="4.41314"
                           yFract="0.49926727"
                           z3="6.70683"
                           zFract="0.81053941"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78537"
                           xFract="0.65451037"
                           y3="5.68118"
                           yFract="0.64272315"
                           z3="8.13455"
                           zFract="0.98308342"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22701"
                           xFract="0.81760596"
                           y3="7.21983"
                           yFract="0.81679367"
                           z3="1.29335"
                           zFract="0.15630501"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57532"
                           xFract="0.630747"
                           y3="6.03026"
                           yFract="0.68221526"
                           z3="2.92417"
                           zFract="0.35339423"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38468"
                           xFract="0.83544348"
                           y3="7.21184"
                           yFract="0.81588975"
                           z3="4.0836"
                           zFract="0.49351463"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73979"
                           xFract="0.64935382"
                           y3="6.01066"
                           yFract="0.67999788"
                           z3="5.55296"
                           zFract="0.67109095"/>
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                           id="a54"
                           x3="7.35259"
                           xFract="0.83181308"
                           y3="7.29389"
                           yFract="0.82517223"
                           z3="6.86738"
                           zFract="0.82994234"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           xFract="0.97250627"
                           y3="8.78642"
                           yFract="0.9940251"
                           z3="8.18313"
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                           z3="1.27943"
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                     <atom elementType="Cu"
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                           xFract="0.97959965"
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                           yFract="0.97447477"
                           z3="2.79547"
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                     <atom elementType="Cu"
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                           y3="1.28239"
                           yFract="0.14507932"
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                     <atom elementType="Cu"
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                           y3="8.71449"
                           yFract="0.98588752"
                           z3="5.70124"
                           zFract="0.68901101"/>
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                           xFract="0.13945553"
                           y3="1.69145"
                           yFract="0.19135709"
                           z3="7.05022"
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                     <atom elementType="Cu"
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                           xFract="0.95510318"
                           y3="3.15191"
                           yFract="0.35658182"
                           z3="0.09733"
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                     <atom elementType="Cu"
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                           x3="1.55809"
                           xFract="0.17626981"
                           y3="4.53712"
                           yFract="0.51329338"
                           z3="1.32429"
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                           xFract="0.98886742"
                           y3="3.09178"
                           yFract="0.3497792"
                           z3="2.7837"
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                           xFract="0.19135935"
                           y3="4.34863"
                           yFract="0.49196913"
                           z3="4.03845"
                           zFract="0.48805813"/>
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                           xFract="0.01556017"
                           y3="2.93692"
                           yFract="0.33225958"
                           z3="5.28347"
                           zFract="0.63852232"/>
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                           y3="4.15652"
                           yFract="0.47023534"
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                           z3="8.1219"
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                           xFract="0.02334705"
                           y3="5.98603"
                           yFract="0.67721143"
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                           z3="7.16461"
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                           y3="0.31128"
                           yFract="0.03521572"
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                           zFract="0.00756901"/>
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                           y3="1.56093"
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                           y3="0.20877"
                           yFract="0.02361856"
                           z3="2.34692"
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                           y3="1.27622"
                           yFract="0.1443813"
                           z3="4.21961"
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                           y3="0.09656"
                           yFract="0.01092402"
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6s11;;s8;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s22s24s27s28;s29;s18s30;;s8s10s14s16s26s28s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s31s34;s24;s7s9s20;s32s34;;s22s24s37s40;s37s40;s24s30s42;s7s9s26;s9s20s26s28s38s44;s9s44s45;s24s28s30s40s42s43s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58512"
                           xFract="0.97125164"
                           y3="8.78839"
                           yFract="0.99424797"
                           z3="8.18593"
                           zFract="0.98929284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.04962"
                           xFract="0.11874559"
                           y3="1.39105"
                           yFract="0.15737224"
                           z3="1.26698"
                           zFract="0.15311812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65895"
                           xFract="0.97960417"
                           y3="8.60342"
                           yFract="0.97332195"
                           z3="2.80103"
                           zFract="0.33851241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44249"
                           xFract="0.16319175"
                           y3="1.27802"
                           yFract="0.14458493"
                           z3="3.87799"
                           zFract="0.46866608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1809"
                           xFract="0.02046558"
                           y3="8.70345"
                           yFract="0.98463854"
                           z3="5.69474"
                           zFract="0.68822547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23837"
                           xFract="0.14009925"
                           y3="1.68627"
                           yFract="0.19077107"
                           z3="7.05167"
                           zFract="0.8522143"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44271"
                           xFract="0.95514051"
                           y3="3.15802"
                           yFract="0.35727306"
                           z3="0.10595"
                           zFract="0.01280436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55896"
                           xFract="0.17636823"
                           y3="4.53783"
                           yFract="0.5133737"
                           z3="1.31939"
                           zFract="0.15945202"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74626"
                           xFract="0.98948172"
                           y3="3.11296"
                           yFract="0.35217533"
                           z3="2.78648"
                           zFract="0.33675401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68224"
                           xFract="0.19031514"
                           y3="4.35637"
                           yFract="0.49284477"
                           z3="4.02006"
                           zFract="0.48583564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14731"
                           xFract="0.01666547"
                           y3="2.92774"
                           yFract="0.33122103"
                           z3="5.29858"
                           zFract="0.64034841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35955"
                           xFract="0.15380859"
                           y3="4.15648"
                           yFract="0.47023082"
                           z3="7.25868"
                           zFract="0.87723205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8348"
                           xFract="0.99949843"
                           y3="5.79086"
                           yFract="0.65513147"
                           z3="8.13229"
                           zFract="0.98281029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62222"
                           xFract="0.18352496"
                           y3="7.21719"
                           yFract="0.816495"
                           z3="1.2130"
                           zFract="0.14659449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19388"
                           xFract="0.02193403"
                           y3="6.00562"
                           yFract="0.67942769"
                           z3="2.59502"
                           zFract="0.31361552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69708"
                           xFract="0.19199402"
                           y3="7.39169"
                           yFract="0.83623654"
                           z3="4.09928"
                           zFract="0.49540961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3444"
                           xFract="0.03896265"
                           y3="5.88338"
                           yFract="0.66559844"
                           z3="5.48098"
                           zFract="0.66239197"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55798"
                           xFract="0.17625736"
                           y3="7.23862"
                           yFract="0.81891942"
                           z3="7.16047"
                           zFract="0.86536309"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06182"
                           xFract="0.34638976"
                           y3="0.32623"
                           yFract="0.03690705"
                           z3="0.06091"
                           zFract="0.00736115"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78789"
                           xFract="0.54166348"
                           y3="1.57011"
                           yFract="0.17762966"
                           z3="1.31389"
                           zFract="0.15878733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87797"
                           xFract="0.32559045"
                           y3="0.20851"
                           yFract="0.02358915"
                           z3="2.33423"
                           zFract="0.28209831"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10416"
                           xFract="0.46431175"
                           y3="1.29346"
                           yFract="0.14633169"
                           z3="4.21271"
                           zFract="0.50911794"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83197"
                           xFract="0.32038638"
                           y3="0.09922"
                           yFract="0.01122496"
                           z3="5.71526"
                           zFract="0.69070537"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41211"
                           xFract="0.49915075"
                           y3="1.58392"
                           yFract="0.17919201"
                           z3="6.91843"
                           zFract="0.83611187"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18832"
                           xFract="0.36070096"
                           y3="2.76354"
                           yFract="0.31264476"
                           z3="0.23706"
                           zFract="0.02864937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55032"
                           xFract="0.51478672"
                           y3="4.55963"
                           yFract="0.51583998"
                           z3="1.32214"
                           zFract="0.15978437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1600"
                           xFract="0.35749706"
                           y3="2.9171"
                           yFract="0.3300173"
                           z3="2.8124"
                           zFract="0.33988651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49096"
                           xFract="0.5080712"
                           y3="4.26961"
                           yFract="0.48302944"
                           z3="4.15947"
                           zFract="0.50268374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97862"
                           xFract="0.33697718"
                           y3="3.06406"
                           yFract="0.34664318"
                           z3="5.38783"
                           zFract="0.65113453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44864"
                           xFract="0.50328346"
                           y3="4.27893"
                           yFract="0.48408383"
                           z3="6.94649"
                           zFract="0.839503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.2220"
                           xFract="0.36451124"
                           y3="5.92133"
                           yFract="0.6698918"
                           z3="8.24046"
                           zFract="0.99588295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49333"
                           xFract="0.50833933"
                           y3="7.47694"
                           yFract="0.84588104"
                           z3="1.29586"
                           zFract="0.15660835"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02104"
                           xFract="0.34177624"
                           y3="5.90351"
                           yFract="0.66787578"
                           z3="2.77321"
                           zFract="0.33515029"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.17908"
                           xFract="0.4727876"
                           y3="7.44935"
                           yFract="0.84275973"
                           z3="4.34107"
                           zFract="0.52463061"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9345"
                           xFract="0.3319858"
                           y3="5.61035"
                           yFract="0.63471001"
                           z3="5.64853"
                           zFract="0.68264086"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26279"
                           xFract="0.48225788"
                           y3="7.52982"
                           yFract="0.85186346"
                           z3="7.01968"
                           zFract="0.84834822"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96889"
                           xFract="0.67527235"
                           y3="0.10699"
                           yFract="0.01210399"
                           z3="8.08911"
                           zFract="0.97759187"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22099"
                           xFract="0.81692491"
                           y3="1.50215"
                           yFract="0.16994121"
                           z3="1.39928"
                           zFract="0.16910695"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83753"
                           xFract="0.66041134"
                           y3="8.73742"
                           yFract="0.98848164"
                           z3="2.8660"
                           zFract="0.34636422"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50938"
                           xFract="0.84955104"
                           y3="1.19186"
                           yFract="0.13483748"
                           z3="4.32267"
                           zFract="0.52240692"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73019"
                           xFract="0.64826775"
                           y3="0.03861"
                           yFract="0.00436803"
                           z3="5.52742"
                           zFract="0.66800437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46937"
                           xFract="0.84502463"
                           y3="1.5849"
                           yFract="0.17930288"
                           z3="6.8695"
                           zFract="0.83019854"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01057"
                           xFract="0.67998769"
                           y3="3.06912"
                           yFract="0.34721563"
                           z3="8.14717"
                           zFract="0.98460858"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.10498"
                           xFract="0.80380047"
                           y3="4.67486"
                           yFract="0.52887617"
                           z3="1.54814"
                           zFract="0.18709711"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06076"
                           xFract="0.68566579"
                           y3="2.97359"
                           yFract="0.33640813"
                           z3="2.8729"
                           zFract="0.34719811"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37087"
                           xFract="0.83388113"
                           y3="4.56791"
                           yFract="0.51677671"
                           z3="4.11906"
                           zFract="0.49780007"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96161"
                           xFract="0.67444875"
                           y3="2.92721"
                           yFract="0.33116107"
                           z3="5.45123"
                           zFract="0.65879659"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40605"
                           xFract="0.83786111"
                           y3="4.41474"
                           yFract="0.49944828"
                           z3="6.68061"
                           zFract="0.80737065"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81141"
                           xFract="0.65745633"
                           y3="5.65222"
                           yFract="0.63944685"
                           z3="8.15795"
                           zFract="0.98591138"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20215"
                           xFract="0.8147935"
                           y3="7.23778"
                           yFract="0.81882439"
                           z3="1.27986"
                           zFract="0.15467471"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.57906"
                           xFract="0.63117011"
                           y3="6.04168"
                           yFract="0.68350723"
                           z3="2.94004"
                           zFract="0.35531217"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38339"
                           xFract="0.83529754"
                           y3="7.19061"
                           yFract="0.81348796"
                           z3="4.06203"
                           zFract="0.49090784"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74486"
                           xFract="0.64992739"
                           y3="5.99334"
                           yFract="0.67803843"
                           z3="5.5506"
                           zFract="0.67080574"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35848"
                           xFract="0.83247942"
                           y3="7.28173"
                           yFract="0.82379654"
                           z3="6.85232"
                           zFract="0.82812229"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6s11;;s8;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s22s24s27s28;s29;s18s30;;s8s10s14s16s26s28s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s31s34;s24;s7s9s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s26s28s38s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s36s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57486"
                           xFract="0.9700909"
                           y3="8.78977"
                           yFract="0.9944041"
                           z3="8.1895"
                           zFract="0.98972428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05363"
                           xFract="0.11919925"
                           y3="1.39474"
                           yFract="0.1577897"
                           z3="1.25503"
                           zFract="0.15167393"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6601"
                           xFract="0.97973427"
                           y3="8.59363"
                           yFract="0.97221439"
                           z3="2.80513"
                           zFract="0.33900791"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44656"
                           xFract="0.1636522"
                           y3="1.27433"
                           yFract="0.14416748"
                           z3="3.87483"
                           zFract="0.46828419"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17278"
                           xFract="0.01954694"
                           y3="8.69225"
                           yFract="0.98337147"
                           z3="5.68761"
                           zFract="0.68736379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24492"
                           xFract="0.14084027"
                           y3="1.68066"
                           yFract="0.1901364"
                           z3="7.05322"
                           zFract="0.85240163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44392"
                           xFract="0.9552774"
                           y3="3.16386"
                           yFract="0.35793375"
                           z3="0.11608"
                           zFract="0.0140286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56031"
                           xFract="0.17652096"
                           y3="4.53739"
                           yFract="0.51332392"
                           z3="1.31508"
                           zFract="0.15893115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75184"
                           xFract="0.990113"
                           y3="3.13358"
                           yFract="0.35450811"
                           z3="2.78865"
                           zFract="0.33701626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67146"
                           xFract="0.18909558"
                           y3="4.36492"
                           yFract="0.49381205"
                           z3="4.00082"
                           zFract="0.48351044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15679"
                           xFract="0.01773796"
                           y3="2.91899"
                           yFract="0.33023112"
                           z3="5.31388"
                           zFract="0.64219746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35339"
                           xFract="0.15311169"
                           y3="4.1565"
                           yFract="0.47023308"
                           z3="7.24508"
                           zFract="0.87558845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83502"
                           xFract="0.99952332"
                           y3="5.7898"
                           yFract="0.65501155"
                           z3="8.14402"
                           zFract="0.9842279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62331"
                           xFract="0.18364828"
                           y3="7.21736"
                           yFract="0.81651424"
                           z3="1.20055"
                           zFract="0.14508987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18041"
                           xFract="0.02041014"
                           y3="6.0247"
                           yFract="0.68158625"
                           z3="2.60005"
                           zFract="0.31422341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70461"
                           xFract="0.19284591"
                           y3="7.39547"
                           yFract="0.83666417"
                           z3="4.10508"
                           zFract="0.49611055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32937"
                           xFract="0.03726228"
                           y3="5.88312"
                           yFract="0.66556902"
                           z3="5.48381"
                           zFract="0.66273398"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57232"
                           xFract="0.17787968"
                           y3="7.23118"
                           yFract="0.81807772"
                           z3="7.15465"
                           zFract="0.86465973"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06888"
                           xFract="0.34718848"
                           y3="0.3402"
                           yFract="0.0384875"
                           z3="0.05831"
                           zFract="0.00704693"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7788"
                           xFract="0.54063511"
                           y3="1.57851"
                           yFract="0.17857996"
                           z3="1.32322"
                           zFract="0.15991489"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88225"
                           xFract="0.32607465"
                           y3="0.20758"
                           yFract="0.02348394"
                           z3="2.32316"
                           zFract="0.28076047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10016"
                           xFract="0.46385922"
                           y3="1.31088"
                           yFract="0.14830245"
                           z3="4.20508"
                           zFract="0.50819584"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82967"
                           xFract="0.32012617"
                           y3="0.10195"
                           yFract="0.01153381"
                           z3="5.72908"
                           zFract="0.69237555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40435"
                           xFract="0.49827284"
                           y3="1.59062"
                           yFract="0.17994999"
                           z3="6.91583"
                           zFract="0.83579766"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.19558"
                           xFract="0.3615223"
                           y3="2.79045"
                           yFract="0.31568914"
                           z3="0.24187"
                           zFract="0.02923067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55199"
                           xFract="0.51497565"
                           y3="4.56377"
                           yFract="0.51630834"
                           z3="1.32925"
                           zFract="0.16064363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15582"
                           xFract="0.35702417"
                           y3="2.91227"
                           yFract="0.32947088"
                           z3="2.80669"
                           zFract="0.33919644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49944"
                           xFract="0.50903056"
                           y3="4.2593"
                           yFract="0.48186305"
                           z3="4.17661"
                           zFract="0.50475516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95035"
                           xFract="0.33377894"
                           y3="3.06929"
                           yFract="0.34723486"
                           z3="5.39994"
                           zFract="0.65259805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4422"
                           xFract="0.50255489"
                           y3="4.27189"
                           yFract="0.48328738"
                           z3="6.94577"
                           zFract="0.83941599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.22699"
                           xFract="0.36507577"
                           y3="5.92683"
                           yFract="0.67051402"
                           z3="8.24376"
                           zFract="0.99628176"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50304"
                           xFract="0.50943784"
                           y3="7.45352"
                           yFract="0.84323149"
                           z3="1.30095"
                           zFract="0.15722349"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0197"
                           xFract="0.34162464"
                           y3="5.90861"
                           yFract="0.66845276"
                           z3="2.75314"
                           zFract="0.33272477"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.1711"
                           xFract="0.47188481"
                           y3="7.44899"
                           yFract="0.842719"
                           z3="4.33811"
                           zFract="0.52427289"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93922"
                           xFract="0.33251978"
                           y3="5.61052"
                           yFract="0.63472924"
                           z3="5.64236"
                           zFract="0.6818952"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26028"
                           xFract="0.48197392"
                           y3="7.52633"
                           yFract="0.85146863"
                           z3="7.00953"
                           zFract="0.84712157"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96462"
                           xFract="0.67478928"
                           y3="0.10067"
                           yFract="0.011389"
                           z3="8.09018"
                           zFract="0.97772118"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21731"
                           xFract="0.81650858"
                           y3="1.49468"
                           yFract="0.16909611"
                           z3="1.3991"
                           zFract="0.1690852"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83066"
                           xFract="0.65963412"
                           y3="8.74403"
                           yFract="0.98922944"
                           z3="2.87335"
                           zFract="0.34725249"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50891"
                           xFract="0.84949787"
                           y3="1.19272"
                           yFract="0.13493478"
                           z3="4.33041"
                           zFract="0.52334232"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73964"
                           xFract="0.64933685"
                           y3="0.03845"
                           yFract="0.00434992"
                           z3="5.52295"
                           zFract="0.66746416"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46235"
                           xFract="0.84423044"
                           y3="1.58272"
                           yFract="0.17905625"
                           z3="6.86596"
                           zFract="0.82977072"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02157"
                           xFract="0.68123215"
                           y3="3.0585"
                           yFract="0.34601417"
                           z3="8.16474"
                           zFract="0.98673197"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.11243"
                           xFract="0.8046433"
                           y3="4.67548"
                           yFract="0.52894632"
                           z3="1.55073"
                           zFract="0.18741012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05835"
                           xFract="0.68539314"
                           y3="2.96599"
                           yFract="0.33554833"
                           z3="2.87993"
                           zFract="0.3480477"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38147"
                           xFract="0.83508033"
                           y3="4.55913"
                           yFract="0.51578341"
                           z3="4.11353"
                           zFract="0.49713176"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96218"
                           xFract="0.67451324"
                           y3="2.92127"
                           yFract="0.33048906"
                           z3="5.45588"
                           zFract="0.65935856"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41546"
                           xFract="0.83892568"
                           y3="4.41694"
                           yFract="0.49969717"
                           z3="6.66609"
                           zFract="0.80561587"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82671"
                           xFract="0.65918725"
                           y3="5.64233"
                           yFract="0.63832797"
                           z3="8.16753"
                           zFract="0.98706915"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18947"
                           xFract="0.81335899"
                           y3="7.24679"
                           yFract="0.81984371"
                           z3="1.27329"
                           zFract="0.15388071"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58196"
                           xFract="0.63149819"
                           y3="6.04771"
                           yFract="0.68418942"
                           z3="2.94788"
                           zFract="0.35625965"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38247"
                           xFract="0.83519346"
                           y3="7.17959"
                           yFract="0.81224124"
                           z3="4.05352"
                           zFract="0.48987938"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74719"
                           xFract="0.65019099"
                           y3="5.98413"
                           yFract="0.67699648"
                           z3="5.54943"
                           zFract="0.67066434"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36077"
                           xFract="0.83273849"
                           y3="7.27481"
                           yFract="0.82301367"
                           z3="6.84374"
                           zFract="0.82708537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;;s4s6s10;s6s11;;s8;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s12s22s24s27s28;s24s29;s18s30;;s8s10s14s16s26s28s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s31s34;s24;s7s9s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s26s28s38s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s43s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56547"
                           xFract="0.96902859"
                           y3="8.79051"
                           yFract="0.99448781"
                           z3="8.19376"
                           zFract="0.99023912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.05804"
                           xFract="0.11969816"
                           y3="1.39935"
                           yFract="0.15831124"
                           z3="1.2437"
                           zFract="0.15030467"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66238"
                           xFract="0.97999221"
                           y3="8.58438"
                           yFract="0.97116792"
                           z3="2.80776"
                           zFract="0.33932575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4503"
                           xFract="0.16407531"
                           y3="1.27131"
                           yFract="0.14382582"
                           z3="3.87248"
                           zFract="0.46800018"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16482"
                           xFract="0.01864641"
                           y3="8.68092"
                           yFract="0.98208968"
                           z3="5.67991"
                           zFract="0.68643322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25227"
                           xFract="0.14167179"
                           y3="1.67459"
                           yFract="0.18944968"
                           z3="7.05488"
                           zFract="0.85260224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44601"
                           xFract="0.95551385"
                           y3="3.16938"
                           yFract="0.35855824"
                           z3="0.12759"
                           zFract="0.01541961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56206"
                           xFract="0.17671894"
                           y3="4.53589"
                           yFract="0.51315422"
                           z3="1.3114"
                           zFract="0.15848641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75758"
                           xFract="0.99076238"
                           y3="3.15341"
                           yFract="0.35675152"
                           z3="2.79014"
                           zFract="0.33719633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65927"
                           xFract="0.1877165"
                           y3="4.37428"
                           yFract="0.49487096"
                           z3="3.98088"
                           zFract="0.48110063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16597"
                           xFract="0.01877651"
                           y3="2.91072"
                           yFract="0.32929552"
                           z3="5.32918"
                           zFract="0.64404651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34913"
                           xFract="0.15262975"
                           y3="4.15664"
                           yFract="0.47024892"
                           z3="7.22935"
                           zFract="0.87368744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83387"
                           xFract="0.99939322"
                           y3="5.78927"
                           yFract="0.65495159"
                           z3="8.15697"
                           zFract="0.98579294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62418"
                           xFract="0.1837467"
                           y3="7.21896"
                           yFract="0.81669525"
                           z3="1.18884"
                           zFract="0.14367468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16617"
                           xFract="0.01879914"
                           y3="6.04315"
                           yFract="0.68367353"
                           z3="2.60605"
                           zFract="0.31494853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71163"
                           xFract="0.19364009"
                           y3="7.3998"
                           yFract="0.83715404"
                           z3="4.11088"
                           zFract="0.4968115"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31365"
                           xFract="0.03548385"
                           y3="5.88266"
                           yFract="0.66551698"
                           z3="5.48668"
                           zFract="0.66308083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58698"
                           xFract="0.17953819"
                           y3="7.22487"
                           yFract="0.81736386"
                           z3="7.14712"
                           zFract="0.86374971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07462"
                           xFract="0.34783785"
                           y3="0.35306"
                           yFract="0.03994238"
                           z3="0.05482"
                           zFract="0.00662515"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.76969"
                           xFract="0.53960448"
                           y3="1.58606"
                           yFract="0.17943411"
                           z3="1.33394"
                           zFract="0.16121043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88715"
                           xFract="0.326629"
                           y3="0.20593"
                           yFract="0.02329727"
                           z3="2.31379"
                           zFract="0.27962808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.09778"
                           xFract="0.46358997"
                           y3="1.32831"
                           yFract="0.15027434"
                           z3="4.19699"
                           zFract="0.50721814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82599"
                           xFract="0.31970985"
                           y3="0.10486"
                           yFract="0.01186302"
                           z3="5.74332"
                           zFract="0.6940965"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39739"
                           xFract="0.49748544"
                           y3="1.59775"
                           yFract="0.18075662"
                           z3="6.91183"
                           zFract="0.83531424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20054"
                           xFract="0.36208343"
                           y3="2.81892"
                           yFract="0.31891"
                           z3="0.24647"
                           zFract="0.0297866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55266"
                           xFract="0.51505145"
                           y3="4.56571"
                           yFract="0.51652782"
                           z3="1.33847"
                           zFract="0.16175789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15072"
                           xFract="0.3564472"
                           y3="2.90722"
                           yFract="0.32889956"
                           z3="2.79918"
                           zFract="0.33828884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50817"
                           xFract="0.5100182"
                           y3="4.25056"
                           yFract="0.48087427"
                           z3="4.1936"
                           zFract="0.50680845"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92095"
                           xFract="0.33045286"
                           y3="3.07282"
                           yFract="0.34763422"
                           z3="5.41385"
                           zFract="0.65427912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43502"
                           xFract="0.5017426"
                           y3="4.26431"
                           yFract="0.48242984"
                           z3="6.94394"
                           zFract="0.83919483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23076"
                           xFract="0.36550228"
                           y3="5.93081"
                           yFract="0.67096429"
                           z3="8.24726"
                           zFract="0.99670474"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51275"
                           xFract="0.51053635"
                           y3="7.43025"
                           yFract="0.8405989"
                           z3="1.30585"
                           zFract="0.15781567"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01897"
                           xFract="0.34154206"
                           y3="5.91366"
                           yFract="0.66902407"
                           z3="2.73281"
                           zFract="0.33026783"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.16297"
                           xFract="0.47096504"
                           y3="7.4489"
                           yFract="0.84270882"
                           z3="4.33475"
                           zFract="0.52386682"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94376"
                           xFract="0.3330334"
                           y3="5.61181"
                           yFract="0.63487518"
                           z3="5.6363"
                           zFract="0.68116283"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25885"
                           xFract="0.48181214"
                           y3="7.52265"
                           yFract="0.8510523"
                           z3="6.99838"
                           zFract="0.84577406"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96041"
                           xFract="0.67431299"
                           y3="0.09367"
                           yFract="0.01059707"
                           z3="8.09151"
                           zFract="0.97788192"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21484"
                           xFract="0.81622914"
                           y3="1.48642"
                           yFract="0.16816164"
                           z3="1.39949"
                           zFract="0.16913233"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82402"
                           xFract="0.65888292"
                           y3="8.75101"
                           yFract="0.9900191"
                           z3="2.88099"
                           zFract="0.34817581"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50811"
                           xFract="0.84940736"
                           y3="1.19451"
                           yFract="0.13513728"
                           z3="4.33745"
                           zFract="0.52419313"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74995"
                           xFract="0.65050324"
                           y3="0.03796"
                           yFract="0.00429449"
                           z3="5.51868"
                           zFract="0.66694812"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45532"
                           xFract="0.84343512"
                           y3="1.58028"
                           yFract="0.17878021"
                           z3="6.86143"
                           zFract="0.82922326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0325"
                           xFract="0.68246868"
                           y3="3.04769"
                           yFract="0.34479121"
                           z3="8.18286"
                           zFract="0.98892182"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.12113"
                           xFract="0.80562755"
                           y3="4.67593"
                           yFract="0.52899723"
                           z3="1.55379"
                           zFract="0.18777993"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05546"
                           xFract="0.68506619"
                           y3="2.95763"
                           yFract="0.33460254"
                           z3="2.88735"
                           zFract="0.34894443"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39212"
                           xFract="0.83628518"
                           y3="4.55129"
                           yFract="0.51489646"
                           z3="4.10861"
                           zFract="0.49653716"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96276"
                           xFract="0.67457885"
                           y3="2.91445"
                           yFract="0.3297175"
                           z3="5.46035"
                           zFract="0.65989877"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42508"
                           xFract="0.84001401"
                           y3="4.41992"
                           yFract="0.50003431"
                           z3="6.65088"
                           zFract="0.8037777"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84336"
                           xFract="0.66107089"
                           y3="5.63541"
                           yFract="0.6375451"
                           z3="8.17537"
                           zFract="0.98801663"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17666"
                           xFract="0.81190977"
                           y3="7.25578"
                           yFract="0.82086077"
                           z3="1.26691"
                           zFract="0.15310966"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58547"
                           xFract="0.63189529"
                           y3="6.05372"
                           yFract="0.68486934"
                           z3="2.95571"
                           zFract="0.35720593"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38129"
                           xFract="0.83505996"
                           y3="7.16838"
                           yFract="0.81097303"
                           z3="4.04666"
                           zFract="0.48905033"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74933"
                           xFract="0.65043309"
                           y3="5.97459"
                           yFract="0.6759172"
                           z3="5.54828"
                           zFract="0.67052536"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3626"
                           xFract="0.83294553"
                           y3="7.26735"
                           yFract="0.82216971"
                           z3="6.83458"
                           zFract="0.82597836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;;s8;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s12s22s24s27s28;s24s29;s18s30;;s8s10s14s16s26s28s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s28s38s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s43s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55701"
                           xFract="0.9680715"
                           y3="8.79058"
                           yFract="0.99449573"
                           z3="8.1986"
                           zFract="0.99082405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.06284"
                           xFract="0.1202412"
                           y3="1.40485"
                           yFract="0.15893346"
                           z3="1.23311"
                           zFract="0.14902484"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66579"
                           xFract="0.98037799"
                           y3="8.5758"
                           yFract="0.97019725"
                           z3="2.80892"
                           zFract="0.33946594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45368"
                           xFract="0.1644577"
                           y3="1.26894"
                           yFract="0.1435577"
                           z3="3.87092"
                           zFract="0.46781165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15709"
                           xFract="0.0177719"
                           y3="8.6695"
                           yFract="0.98079771"
                           z3="5.67171"
                           zFract="0.68544223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26035"
                           xFract="0.14258589"
                           y3="1.66804"
                           yFract="0.18870867"
                           z3="7.05669"
                           zFract="0.85282099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.44897"
                           xFract="0.95584872"
                           y3="3.17452"
                           yFract="0.35913974"
                           z3="0.14031"
                           zFract="0.01695686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56413"
                           xFract="0.17695313"
                           y3="4.53342"
                           yFract="0.51287479"
                           z3="1.30834"
                           zFract="0.1581166"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76351"
                           xFract="0.99143325"
                           y3="3.17224"
                           yFract="0.3588818"
                           z3="2.79083"
                           zFract="0.33727971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64587"
                           xFract="0.18620053"
                           y3="4.38445"
                           yFract="0.49602152"
                           z3="3.96044"
                           zFract="0.4786304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17483"
                           xFract="0.01977886"
                           y3="2.90295"
                           yFract="0.32841649"
                           z3="5.3443"
                           zFract="0.6458738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3467"
                           xFract="0.15235484"
                           y3="4.15698"
                           yFract="0.47028738"
                           z3="7.21165"
                           zFract="0.87154834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8314"
                           xFract="0.99911378"
                           y3="5.78932"
                           yFract="0.65495724"
                           z3="8.1710"
                           zFract="0.98748851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62477"
                           xFract="0.18381345"
                           y3="7.2220"
                           yFract="0.81703917"
                           z3="1.17793"
                           zFract="0.14235618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15138"
                           xFract="0.01712592"
                           y3="6.06086"
                           yFract="0.6856771"
                           z3="2.61285"
                           zFract="0.31577033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7181"
                           xFract="0.19437206"
                           y3="7.40461"
                           yFract="0.8376982"
                           z3="4.11664"
                           zFract="0.49750761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2974"
                           xFract="0.03364545"
                           y3="5.88203"
                           yFract="0.66544571"
                           z3="5.48952"
                           zFract="0.66342405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6018"
                           xFract="0.18121481"
                           y3="7.21967"
                           yFract="0.81677557"
                           z3="7.13786"
                           zFract="0.86263061"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07906"
                           xFract="0.34834016"
                           y3="0.36474"
                           yFract="0.04126376"
                           z3="0.05049"
                           zFract="0.00610186"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.76059"
                           xFract="0.53857498"
                           y3="1.59271"
                           yFract="0.18018644"
                           z3="1.34594"
                           zFract="0.16266066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89264"
                           xFract="0.32725009"
                           y3="0.20355"
                           yFract="0.02302801"
                           z3="2.3062"
                           zFract="0.27871081"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.0970"
                           xFract="0.46350173"
                           y3="1.34559"
                           yFract="0.15222926"
                           z3="4.18866"
                           zFract="0.50621143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82102"
                           xFract="0.31914758"
                           y3="0.1080"
                           yFract="0.01221825"
                           z3="5.75777"
                           zFract="0.69584282"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39132"
                           xFract="0.49679873"
                           y3="1.60534"
                           yFract="0.1816153"
                           z3="6.90645"
                           zFract="0.83466406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20322"
                           xFract="0.36238663"
                           y3="2.84873"
                           yFract="0.32228247"
                           z3="0.25077"
                           zFract="0.03030627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55246"
                           xFract="0.51502882"
                           y3="4.56551"
                           yFract="0.51650519"
                           z3="1.34973"
                           zFract="0.1631187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14465"
                           xFract="0.35576049"
                           y3="2.90216"
                           yFract="0.32832711"
                           z3="2.78999"
                           zFract="0.3371782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5169"
                           xFract="0.51100585"
                           y3="4.2433"
                           yFract="0.48005294"
                           z3="4.21031"
                           zFract="0.5088279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89048"
                           xFract="0.32700573"
                           y3="3.07473"
                           yFract="0.3478503"
                           z3="5.42928"
                           zFract="0.65614388"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42735"
                           xFract="0.50087488"
                           y3="4.25627"
                           yFract="0.48152026"
                           z3="6.94114"
                           zFract="0.83885644"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23337"
                           xFract="0.36579755"
                           y3="5.93314"
                           yFract="0.67122788"
                           z3="8.25089"
                           zFract="0.99714344"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52244"
                           xFract="0.5116326"
                           y3="7.40736"
                           yFract="0.83800931"
                           z3="1.31049"
                           zFract="0.15837643"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01884"
                           xFract="0.34152735"
                           y3="5.91865"
                           yFract="0.6695886"
                           z3="2.71242"
                           zFract="0.32780364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.15476"
                           xFract="0.47003623"
                           y3="7.44912"
                           yFract="0.84273371"
                           z3="4.33106"
                           zFract="0.52342088"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94805"
                           xFract="0.33351874"
                           y3="5.61417"
                           yFract="0.63514218"
                           z3="5.63032"
                           zFract="0.68044013"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25853"
                           xFract="0.48177594"
                           y3="7.51878"
                           yFract="0.85061448"
                           z3="6.98629"
                           zFract="0.84431295"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95616"
                           xFract="0.67383218"
                           y3="0.08609"
                           yFract="0.00973953"
                           z3="8.09305"
                           zFract="0.97806803"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21361"
                           xFract="0.81608999"
                           y3="1.47739"
                           yFract="0.16714006"
                           z3="1.40051"
                           zFract="0.1692556"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81761"
                           xFract="0.65815775"
                           y3="8.75835"
                           yFract="0.99084949"
                           z3="2.88889"
                           zFract="0.34913054"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50707"
                           xFract="0.8492897"
                           y3="1.19726"
                           yFract="0.1354484"
                           z3="4.34366"
                           zFract="0.52494362"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76093"
                           xFract="0.65174543"
                           y3="0.03714"
                           yFract="0.00420172"
                           z3="5.51464"
                           zFract="0.66645987"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44838"
                           xFract="0.84264999"
                           y3="1.5776"
                           yFract="0.17847701"
                           z3="6.85605"
                           zFract="0.82857307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04321"
                           xFract="0.68368032"
                           y3="3.03687"
                           yFract="0.34356712"
                           z3="8.20132"
                           zFract="0.99115277"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1310"
                           xFract="0.80674416"
                           y3="4.67619"
                           yFract="0.52902664"
                           z3="1.55745"
                           zFract="0.18822225"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05216"
                           xFract="0.68469285"
                           y3="2.94857"
                           yFract="0.33357757"
                           z3="2.89511"
                           zFract="0.34988225"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40269"
                           xFract="0.83748099"
                           y3="4.54442"
                           yFract="0.51411924"
                           z3="4.10438"
                           zFract="0.49602596"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96341"
                           xFract="0.67465239"
                           y3="2.90678"
                           yFract="0.32884978"
                           z3="5.46464"
                           zFract="0.66041723"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43484"
                           xFract="0.84111818"
                           y3="4.42356"
                           yFract="0.50044611"
                           z3="6.6352"
                           zFract="0.80188272"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86116"
                           xFract="0.66308464"
                           y3="5.63132"
                           yFract="0.63708239"
                           z3="8.18132"
                           zFract="0.98873571"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16378"
                           xFract="0.81045263"
                           y3="7.26474"
                           yFract="0.82187443"
                           z3="1.2608"
                           zFract="0.15237125"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.58956"
                           xFract="0.632358"
                           y3="6.05954"
                           yFract="0.68552777"
                           z3="2.96353"
                           zFract="0.358151"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37982"
                           xFract="0.83489366"
                           y3="7.1571"
                           yFract="0.8096969"
                           z3="4.04157"
                           zFract="0.48843519"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75125"
                           xFract="0.65065031"
                           y3="5.96477"
                           yFract="0.67480625"
                           z3="5.54716"
                           zFract="0.67039001"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36397"
                           xFract="0.83310052"
                           y3="7.25938"
                           yFract="0.82126804"
                           z3="6.82493"
                           zFract="0.82481213"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s10s12s22s24s27s28;s24s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s18s31s34s35;s24;s7s9s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s28s38s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s43s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54952"
                           xFract="0.96722414"
                           y3="8.78998"
                           yFract="0.99442785"
                           z3="8.20392"
                           zFract="0.99146698"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.0680"
                           xFract="0.12082496"
                           y3="1.41121"
                           yFract="0.15965298"
                           z3="1.22336"
                           zFract="0.14784652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6703"
                           xFract="0.98088822"
                           y3="8.56801"
                           yFract="0.96931595"
                           z3="2.80862"
                           zFract="0.33942969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45669"
                           xFract="0.16479823"
                           y3="1.26719"
                           yFract="0.14335972"
                           z3="3.87013"
                           zFract="0.46771618"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14962"
                           xFract="0.01692681"
                           y3="8.65806"
                           yFract="0.97950348"
                           z3="5.66308"
                           zFract="0.68439927"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26909"
                           xFract="0.14357467"
                           y3="1.66101"
                           yFract="0.18791335"
                           z3="7.05867"
                           zFract="0.85306027"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.45281"
                           xFract="0.95628314"
                           y3="3.17928"
                           yFract="0.35967825"
                           z3="0.15402"
                           zFract="0.01861375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56644"
                           xFract="0.17721446"
                           y3="4.53005"
                           yFract="0.51249353"
                           z3="1.30589"
                           zFract="0.15782051"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76963"
                           xFract="0.99212562"
                           y3="3.18981"
                           yFract="0.36086953"
                           z3="2.79065"
                           zFract="0.33725796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63146"
                           xFract="0.1845703"
                           y3="4.39543"
                           yFract="0.4972637"
                           z3="3.93971"
                           zFract="0.47612512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18334"
                           xFract="0.02074162"
                           y3="2.8957"
                           yFract="0.32759628"
                           z3="5.35906"
                           zFract="0.64765759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34597"
                           xFract="0.15227225"
                           y3="4.15763"
                           yFract="0.47036092"
                           z3="7.1922"
                           zFract="0.86919775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82768"
                           xFract="0.99869293"
                           y3="5.78994"
                           yFract="0.65502738"
                           z3="8.18597"
                           zFract="0.98929767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62499"
                           xFract="0.18383834"
                           y3="7.22648"
                           yFract="0.817546"
                           z3="1.16791"
                           zFract="0.14114523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13627"
                           xFract="0.0154165"
                           y3="6.07772"
                           yFract="0.68758451"
                           z3="2.62024"
                           zFract="0.31666343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72397"
                           xFract="0.19503614"
                           y3="7.40979"
                           yFract="0.83828422"
                           z3="4.12234"
                           zFract="0.49819647"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2808"
                           xFract="0.03176746"
                           y3="5.8813"
                           yFract="0.66536312"
                           z3="5.4923"
                           zFract="0.66376002"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6166"
                           xFract="0.18288916"
                           y3="7.21553"
                           yFract="0.81630721"
                           z3="7.1269"
                           zFract="0.86130606"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08228"
                           xFract="0.34870444"
                           y3="0.37517"
                           yFract="0.04244373"
                           z3="0.04536"
                           zFract="0.00548188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75155"
                           xFract="0.53755227"
                           y3="1.59841"
                           yFract="0.18083129"
                           z3="1.35908"
                           zFract="0.16424867"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89867"
                           xFract="0.32793228"
                           y3="0.20038"
                           yFract="0.02266939"
                           z3="2.30045"
                           zFract="0.2780159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.09777"
                           xFract="0.46358884"
                           y3="1.3626"
                           yFract="0.15415364"
                           z3="4.18032"
                           zFract="0.50520352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81487"
                           xFract="0.31845182"
                           y3="0.11147"
                           yFract="0.01261082"
                           z3="5.77219"
                           zFract="0.69758552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3862"
                           xFract="0.4962195"
                           y3="1.61342"
                           yFract="0.1825294"
                           z3="6.89977"
                           zFract="0.83385676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20365"
                           xFract="0.36243527"
                           y3="2.87959"
                           yFract="0.32577372"
                           z3="0.2547"
                           zFract="0.03078122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55159"
                           xFract="0.5149304"
                           y3="4.56328"
                           yFract="0.51625291"
                           z3="1.36292"
                           zFract="0.16471274"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13757"
                           xFract="0.35495951"
                           y3="2.8973"
                           yFract="0.32777729"
                           z3="2.77925"
                           zFract="0.33588024"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5254"
                           xFract="0.51196747"
                           y3="4.23743"
                           yFract="0.47938885"
                           z3="4.22664"
                           zFract="0.51080142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85908"
                           xFract="0.32345339"
                           y3="3.0751"
                           yFract="0.34789216"
                           z3="5.44595"
                           zFract="0.65815849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41945"
                           xFract="0.49998114"
                           y3="4.24788"
                           yFract="0.48057108"
                           z3="6.9375"
                           zFract="0.83841654"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23491"
                           xFract="0.36597178"
                           y3="5.93372"
                           yFract="0.6712935"
                           z3="8.25461"
                           zFract="0.99759301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53207"
                           xFract="0.51272206"
                           y3="7.38506"
                           yFract="0.83548647"
                           z3="1.31479"
                           zFract="0.1588961"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01926"
                           xFract="0.34157487"
                           y3="5.9236"
                           yFract="0.67014861"
                           z3="2.69213"
                           zFract="0.32535154"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.14655"
                           xFract="0.46910742"
                           y3="7.44971"
                           yFract="0.84280045"
                           z3="4.32709"
                           zFract="0.52294109"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95205"
                           xFract="0.33397127"
                           y3="5.61752"
                           yFract="0.63552117"
                           z3="5.62436"
                           zFract="0.67971985"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25937"
                           xFract="0.48187097"
                           y3="7.51473"
                           yFract="0.85015629"
                           z3="6.97337"
                           zFract="0.84275153"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95179"
                           xFract="0.6733378"
                           y3="0.07802"
                           yFract="0.00882656"
                           z3="8.09476"
                           zFract="0.97827469"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21364"
                           xFract="0.81609339"
                           y3="1.46762"
                           yFract="0.16603476"
                           z3="1.40223"
                           zFract="0.16946347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81144"
                           xFract="0.65745972"
                           y3="8.76598"
                           yFract="0.99171269"
                           z3="2.89699"
                           zFract="0.35010945"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50589"
                           xFract="0.84915621"
                           y3="1.20096"
                           yFract="0.13586698"
                           z3="4.34894"
                           zFract="0.52558172"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77242"
                           xFract="0.65304531"
                           y3="0.03598"
                           yFract="0.00407049"
                           z3="5.51084"
                           zFract="0.66600063"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44164"
                           xFract="0.84188748"
                           y3="1.57467"
                           yFract="0.17814554"
                           z3="6.84995"
                           zFract="0.82783587"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05355"
                           xFract="0.68485011"
                           y3="3.02625"
                           yFract="0.34236566"
                           z3="8.21993"
                           zFract="0.99340184"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.14194"
                           xFract="0.80798182"
                           y3="4.67626"
                           yFract="0.52903456"
                           z3="1.5618"
                           zFract="0.18874796"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04853"
                           xFract="0.68428218"
                           y3="2.93885"
                           yFract="0.33247792"
                           z3="2.90317"
                           zFract="0.35085632"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41306"
                           xFract="0.83865417"
                           y3="4.53856"
                           yFract="0.51345629"
                           z3="4.10092"
                           zFract="0.4956078"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96417"
                           xFract="0.67473837"
                           y3="2.89829"
                           yFract="0.32788929"
                           z3="5.46878"
                           zFract="0.66091756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44469"
                           xFract="0.84223253"
                           y3="4.42771"
                           yFract="0.50091561"
                           z3="6.61928"
                           zFract="0.79995875"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87986"
                           xFract="0.66520021"
                           y3="5.62984"
                           yFract="0.63691495"
                           z3="8.18527"
                           zFract="0.98921308"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.15089"
                           xFract="0.80899435"
                           y3="7.27364"
                           yFract="0.82288131"
                           z3="1.25503"
                           zFract="0.15167393"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59415"
                           xFract="0.63287727"
                           y3="6.0650"
                           yFract="0.68614547"
                           z3="2.97135"
                           zFract="0.35909607"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37802"
                           xFract="0.83469002"
                           y3="7.14592"
                           yFract="0.80843209"
                           z3="4.03832"
                           zFract="0.48804242"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75291"
                           xFract="0.65083811"
                           y3="5.95471"
                           yFract="0.67366814"
                           z3="5.54607"
                           zFract="0.67025828"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36487"
                           xFract="0.83320234"
                           y3="7.25094"
                           yFract="0.82031321"
                           z3="6.8149"
                           zFract="0.82359998"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s6s10s11s12s22s24s27s28;s24s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s17s18s28s29s30s31s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s28s38s40s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s43s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54304"
                           xFract="0.96649104"
                           y3="8.78869"
                           yFract="0.99428191"
                           z3="8.2096"
                           zFract="0.99215343"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07351"
                           xFract="0.12144831"
                           y3="1.41836"
                           yFract="0.16046188"
                           z3="1.21457"
                           zFract="0.14678423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67585"
                           xFract="0.9815161"
                           y3="8.56111"
                           yFract="0.96853534"
                           z3="2.80691"
                           zFract="0.33922303"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4593"
                           xFract="0.1650935"
                           y3="1.26606"
                           yFract="0.14323188"
                           z3="3.87008"
                           zFract="0.46771014"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14248"
                           xFract="0.01611904"
                           y3="8.64665"
                           yFract="0.97821265"
                           z3="5.65409"
                           zFract="0.6833128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27837"
                           xFract="0.14462453"
                           y3="1.65351"
                           yFract="0.18706486"
                           z3="7.06085"
                           zFract="0.85332373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.45753"
                           xFract="0.95681713"
                           y3="3.18361"
                           yFract="0.36016811"
                           z3="0.16851"
                           zFract="0.02036491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56889"
                           xFract="0.17749163"
                           y3="4.52589"
                           yFract="0.5120229"
                           z3="1.30401"
                           zFract="0.1575933"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77594"
                           xFract="0.99283948"
                           y3="3.20588"
                           yFract="0.36268756"
                           z3="2.78951"
                           zFract="0.33712019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6163"
                           xFract="0.18285522"
                           y3="4.4072"
                           yFract="0.49859527"
                           z3="3.91894"
                           zFract="0.47361501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19144"
                           xFract="0.02165799"
                           y3="2.88897"
                           yFract="0.3268349"
                           z3="5.37327"
                           zFract="0.64937491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34679"
                           xFract="0.15236502"
                           y3="4.15869"
                           yFract="0.47048084"
                           z3="7.17128"
                           zFract="0.86666951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82283"
                           xFract="0.99814424"
                           y3="5.79113"
                           yFract="0.65516201"
                           z3="8.20172"
                           zFract="0.99120111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62477"
                           xFract="0.18381345"
                           y3="7.23242"
                           yFract="0.818218"
                           z3="1.15882"
                           zFract="0.14004668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1211"
                           xFract="0.01370028"
                           y3="6.09361"
                           yFract="0.68938217"
                           z3="2.62804"
                           zFract="0.31760608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72919"
                           xFract="0.19562669"
                           y3="7.41528"
                           yFract="0.83890532"
                           z3="4.12795"
                           zFract="0.49887446"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26404"
                           xFract="0.02987137"
                           y3="5.88054"
                           yFract="0.66527714"
                           z3="5.49494"
                           zFract="0.66407907"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63118"
                           xFract="0.18453863"
                           y3="7.2124"
                           yFract="0.8159531"
                           z3="7.11431"
                           zFract="0.85978453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08433"
                           xFract="0.34893636"
                           y3="0.38428"
                           yFract="0.04347436"
                           z3="0.03951"
                           zFract="0.0047749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.74258"
                           xFract="0.53653747"
                           y3="1.60314"
                           yFract="0.1813664"
                           z3="1.3732"
                           zFract="0.16595511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9052"
                           xFract="0.32867103"
                           y3="0.19641"
                           yFract="0.02222025"
                           z3="2.29656"
                           zFract="0.27754578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10006"
                           xFract="0.46384791"
                           y3="1.37919"
                           yFract="0.1560305"
                           z3="4.17221"
                           zFract="0.5042234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80764"
                           xFract="0.31763388"
                           y3="0.11533"
                           yFract="0.01304751"
                           z3="5.78635"
                           zFract="0.6992968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3821"
                           xFract="0.49575566"
                           y3="1.6220"
                           yFract="0.18350007"
                           z3="6.8919"
                           zFract="0.83290565"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20192"
                           xFract="0.36223955"
                           y3="2.91118"
                           yFract="0.32934756"
                           z3="0.2582"
                           zFract="0.0312042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55026"
                           xFract="0.51477993"
                           y3="4.55917"
                           yFract="0.51578794"
                           z3="1.37786"
                           zFract="0.16651829"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12945"
                           xFract="0.35404088"
                           y3="2.89282"
                           yFract="0.32727046"
                           z3="2.76714"
                           zFract="0.33441671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53343"
                           xFract="0.51287592"
                           y3="4.23283"
                           yFract="0.47886844"
                           z3="4.24247"
                           zFract="0.51271452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82688"
                           xFract="0.31981054"
                           y3="3.07405"
                           yFract="0.34777337"
                           z3="5.46354"
                           zFract="0.66028429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41155"
                           xFract="0.49908739"
                           y3="4.23926"
                           yFract="0.47959588"
                           z3="6.93314"
                           zFract="0.83788962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23544"
                           xFract="0.36603174"
                           y3="5.9325"
                           yFract="0.67115548"
                           z3="8.25833"
                           zFract="0.99804259"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54163"
                           xFract="0.5138036"
                           y3="7.36355"
                           yFract="0.833053"
                           z3="1.31867"
                           zFract="0.15936501"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02017"
                           xFract="0.34167782"
                           y3="5.92852"
                           yFract="0.67070521"
                           z3="2.67214"
                           zFract="0.32293569"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.13845"
                           xFract="0.46819105"
                           y3="7.45072"
                           yFract="0.84291472"
                           z3="4.32291"
                           zFract="0.52243593"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9557"
                           xFract="0.3343842"
                           y3="5.6218"
                           yFract="0.63600537"
                           z3="5.6184"
                           zFract="0.67899956"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26136"
                           xFract="0.4820961"
                           y3="7.51048"
                           yFract="0.84967548"
                           z3="6.95972"
                           zFract="0.84110189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94721"
                           xFract="0.67281965"
                           y3="0.06958"
                           yFract="0.00787172"
                           z3="8.09659"
                           zFract="0.97849585"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21491"
                           xFract="0.81623706"
                           y3="1.45711"
                           yFract="0.16484574"
                           z3="1.4047"
                           zFract="0.16976198"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80551"
                           xFract="0.65678885"
                           y3="8.77385"
                           yFract="0.99260303"
                           z3="2.90526"
                           zFract="0.3511089"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50466"
                           xFract="0.84901706"
                           y3="1.20563"
                           yFract="0.13639531"
                           z3="4.35316"
                           zFract="0.52609172"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78425"
                           xFract="0.65438366"
                           y3="0.03448"
                           yFract="0.00390079"
                           z3="5.5073"
                           zFract="0.66557281"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43518"
                           xFract="0.84115665"
                           y3="1.57149"
                           yFract="0.17778578"
                           z3="6.84331"
                           zFract="0.82703341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0634"
                           xFract="0.68596446"
                           y3="3.0160"
                           yFract="0.34120606"
                           z3="8.23849"
                           zFract="0.99564487"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.1538"
                           xFract="0.80932357"
                           y3="4.67612"
                           yFract="0.52901872"
                           z3="1.56693"
                           zFract="0.18936793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04467"
                           xFract="0.68384549"
                           y3="2.92856"
                           yFract="0.3313138"
                           z3="2.91148"
                           zFract="0.35186061"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42308"
                           xFract="0.83978775"
                           y3="4.53372"
                           yFract="0.51290873"
                           z3="4.0983"
                           zFract="0.49529117"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96509"
                           xFract="0.67484245"
                           y3="2.88905"
                           yFract="0.32684395"
                           z3="5.47278"
                           zFract="0.66140097"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45456"
                           xFract="0.84334914"
                           y3="4.43222"
                           yFract="0.50142583"
                           z3="6.60335"
                           zFract="0.79803356"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89919"
                           xFract="0.66738705"
                           y3="5.63071"
                           yFract="0.63701338"
                           z3="8.18719"
                           zFract="0.98944511"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.13807"
                           xFract="0.807544"
                           y3="7.28244"
                           yFract="0.82387687"
                           z3="1.24972"
                           zFract="0.1510322"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59918"
                           xFract="0.63344633"
                           y3="6.06995"
                           yFract="0.68670547"
                           z3="2.97917"
                           zFract="0.36004114"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37587"
                           xFract="0.83444679"
                           y3="7.1350"
                           yFract="0.80719669"
                           z3="4.03701"
                           zFract="0.4878841"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75426"
                           xFract="0.65099084"
                           y3="5.94448"
                           yFract="0.6725108"
                           z3="5.54501"
                           zFract="0.67013017"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36531"
                           xFract="0.83325211"
                           y3="7.2421"
                           yFract="0.81931312"
                           z3="6.8046"
                           zFract="0.82235519"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s28s38s40s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s31s43s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53764"
                           xFract="0.96588013"
                           y3="8.78671"
                           yFract="0.99405791"
                           z3="8.21553"
                           zFract="0.99287008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.07937"
                           xFract="0.12211127"
                           y3="1.42625"
                           yFract="0.16135449"
                           z3="1.20683"
                           zFract="0.14584883"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68239"
                           xFract="0.98225598"
                           y3="8.55519"
                           yFract="0.9678656"
                           z3="2.80385"
                           zFract="0.33885322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46153"
                           xFract="0.16534578"
                           y3="1.26552"
                           yFract="0.14317079"
                           z3="3.87074"
                           zFract="0.4677899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13569"
                           xFract="0.01535088"
                           y3="8.63533"
                           yFract="0.97693199"
                           z3="5.64481"
                           zFract="0.68219129"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28808"
                           xFract="0.14572304"
                           y3="1.64555"
                           yFract="0.18616433"
                           z3="7.06326"
                           zFract="0.85361499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.46313"
                           xFract="0.95745067"
                           y3="3.18751"
                           yFract="0.36060932"
                           z3="0.18354"
                           zFract="0.02218133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57138"
                           xFract="0.17777333"
                           y3="4.52105"
                           yFract="0.51147534"
                           z3="1.30268"
                           zFract="0.15743257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78239"
                           xFract="0.99356918"
                           y3="3.2202"
                           yFract="0.36430761"
                           z3="2.78732"
                           zFract="0.33685552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60065"
                           xFract="0.18108471"
                           y3="4.41976"
                           yFract="0.50001621"
                           z3="3.89838"
                           zFract="0.47113027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19907"
                           xFract="0.02252118"
                           y3="2.88277"
                           yFract="0.32613348"
                           z3="5.38675"
                           zFract="0.651004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34897"
                           xFract="0.15261165"
                           y3="4.16033"
                           yFract="0.47066638"
                           z3="7.14921"
                           zFract="0.86400229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81694"
                           xFract="0.99747789"
                           y3="5.79288"
                           yFract="0.65535999"
                           z3="8.21807"
                           zFract="0.99317705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62404"
                           xFract="0.18373086"
                           y3="7.23977"
                           yFract="0.81904952"
                           z3="1.15068"
                           zFract="0.13906294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10613"
                           xFract="0.0120067"
                           y3="6.10842"
                           yFract="0.69105766"
                           z3="2.63603"
                           zFract="0.3185717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73372"
                           xFract="0.19613918"
                           y3="7.42096"
                           yFract="0.83954791"
                           z3="4.13342"
                           zFract="0.49953552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24731"
                           xFract="0.02797867"
                           y3="5.87982"
                           yFract="0.66519569"
                           z3="5.49739"
                           zFract="0.66437516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64538"
                           xFract="0.1861451"
                           y3="7.21021"
                           yFract="0.81570534"
                           z3="7.10021"
                           zFract="0.8580805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08532"
                           xFract="0.34904836"
                           y3="0.39205"
                           yFract="0.04435339"
                           z3="0.03303"
                           zFract="0.00399177"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7337"
                           xFract="0.53553286"
                           y3="1.60691"
                           yFract="0.18179291"
                           z3="1.38809"
                           zFract="0.16775461"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91217"
                           xFract="0.32945956"
                           y3="0.19162"
                           yFract="0.02167835"
                           z3="2.29455"
                           zFract="0.27730287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1038"
                           xFract="0.46427103"
                           y3="1.39526"
                           yFract="0.15784853"
                           z3="4.16452"
                           zFract="0.50329404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79947"
                           xFract="0.31670959"
                           y3="0.11963"
                           yFract="0.01353398"
                           z3="5.80002"
                           zFract="0.70094885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37902"
                           xFract="0.49540721"
                           y3="1.63107"
                           yFract="0.18452618"
                           z3="6.88294"
                           zFract="0.83182281"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1981"
                           xFract="0.36180739"
                           y3="2.94313"
                           yFract="0.33296213"
                           z3="0.26118"
                           zFract="0.03156434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54875"
                           xFract="0.5146091"
                           y3="4.55335"
                           yFract="0.51512951"
                           z3="1.39435"
                           zFract="0.16851115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12023"
                           xFract="0.3529978"
                           y3="2.88888"
                           yFract="0.32682472"
                           z3="2.75382"
                           zFract="0.33280695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54074"
                           xFract="0.51370291"
                           y3="4.22939"
                           yFract="0.47847927"
                           z3="4.25771"
                           zFract="0.51455632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7941"
                           xFract="0.31610207"
                           y3="3.07166"
                           yFract="0.34750298"
                           z3="5.48168"
                           zFract="0.66247656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40388"
                           xFract="0.49821967"
                           y3="4.23054"
                           yFract="0.47860937"
                           z3="6.92817"
                           zFract="0.83728898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23506"
                           xFract="0.36598875"
                           y3="5.92944"
                           yFract="0.6708093"
                           z3="8.26198"
                           zFract="0.9984837"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55108"
                           xFract="0.5148727"
                           y3="7.34305"
                           yFract="0.8307338"
                           z3="1.32204"
                           zFract="0.15977228"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0215"
                           xFract="0.34182828"
                           y3="5.9334"
                           yFract="0.6712573"
                           z3="2.65265"
                           zFract="0.32058027"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.13054"
                           xFract="0.46729617"
                           y3="7.45218"
                           yFract="0.84307989"
                           z3="4.31857"
                           zFract="0.52191142"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95899"
                           xFract="0.3347564"
                           y3="5.62691"
                           yFract="0.63658348"
                           z3="5.6124"
                           zFract="0.67827445"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26449"
                           xFract="0.4824502"
                           y3="7.50601"
                           yFract="0.84916978"
                           z3="6.94547"
                           zFract="0.83937973"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94234"
                           xFract="0.6722687"
                           y3="0.06089"
                           yFract="0.00688861"
                           z3="8.09848"
                           zFract="0.97872426"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21742"
                           xFract="0.81652103"
                           y3="1.4459"
                           yFract="0.16357753"
                           z3="1.40798"
                           zFract="0.17015837"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79984"
                           xFract="0.65614739"
                           y3="8.78189"
                           yFract="0.99351262"
                           z3="2.91364"
                           zFract="0.35212165"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50347"
                           xFract="0.84888243"
                           y3="1.21123"
                           yFract="0.13702885"
                           z3="4.35621"
                           zFract="0.52646032"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79626"
                           xFract="0.65574238"
                           y3="0.03261"
                           yFract="0.00368923"
                           z3="5.50406"
                           zFract="0.66518125"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42912"
                           xFract="0.84047107"
                           y3="1.56805"
                           yFract="0.1773966"
                           z3="6.83631"
                           zFract="0.82618744"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07262"
                           xFract="0.68700753"
                           y3="3.00627"
                           yFract="0.34010528"
                           z3="8.25683"
                           zFract="0.99786131"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.16641"
                           xFract="0.81075016"
                           y3="4.67581"
                           yFract="0.52898365"
                           z3="1.57289"
                           zFract="0.19008821"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04068"
                           xFract="0.6833941"
                           y3="2.91777"
                           yFract="0.3300931"
                           z3="2.92001"
                           zFract="0.35289148"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43262"
                           xFract="0.84086703"
                           y3="4.5299"
                           yFract="0.51247656"
                           z3="4.09656"
                           zFract="0.49508089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9662"
                           xFract="0.67496803"
                           y3="2.87914"
                           yFract="0.32572281"
                           z3="5.47665"
                           zFract="0.66186867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46438"
                           xFract="0.8444601"
                           y3="4.43692"
                           yFract="0.50195755"
                           z3="6.58768"
                           zFract="0.7961398"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91883"
                           xFract="0.66960897"
                           y3="5.63364"
                           yFract="0.63734486"
                           z3="8.18711"
                           zFract="0.98943545"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12541"
                           xFract="0.80611175"
                           y3="7.29111"
                           yFract="0.82485772"
                           z3="1.24495"
                           zFract="0.15045574"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60457"
                           xFract="0.63405611"
                           y3="6.07421"
                           yFract="0.68718741"
                           z3="2.98696"
                           zFract="0.36098258"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37338"
                           xFract="0.83416509"
                           y3="7.12457"
                           yFract="0.80601672"
                           z3="4.03772"
                           zFract="0.48796991"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75528"
                           xFract="0.65110623"
                           y3="5.93413"
                           yFract="0.67133988"
                           z3="5.54399"
                           zFract="0.6700069"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36531"
                           xFract="0.83325211"
                           y3="7.23294"
                           yFract="0.81827683"
                           z3="6.79414"
                           zFract="0.82109107"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s24s30s42;s7s9s26;s20s26s28s38s40s44;s9s44s45;s24s28s30s40s42s45s46;s13s43s46s47;s30s43s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53333"
                           xFract="0.96539253"
                           y3="8.78404"
                           yFract="0.99375585"
                           z3="8.22159"
                           zFract="0.99360245"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.08556"
                           xFract="0.12281155"
                           y3="1.43478"
                           yFract="0.1623195"
                           z3="1.20025"
                           zFract="0.14505361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68982"
                           xFract="0.98309655"
                           y3="8.55034"
                           yFract="0.96731691"
                           z3="2.79953"
                           zFract="0.33833113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46337"
                           xFract="0.16555395"
                           y3="1.26556"
                           yFract="0.14317531"
                           z3="3.87209"
                           zFract="0.46795305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12928"
                           xFract="0.0146257"
                           y3="8.62419"
                           yFract="0.9756717"
                           z3="5.63532"
                           zFract="0.68104439"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29808"
                           xFract="0.14685436"
                           y3="1.63716"
                           yFract="0.18521515"
                           z3="7.0659"
                           zFract="0.85393404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.46962"
                           xFract="0.95818489"
                           y3="3.19098"
                           yFract="0.36100189"
                           z3="0.19885"
                           zFract="0.02403159"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57382"
                           xFract="0.17804937"
                           y3="4.51564"
                           yFract="0.5108633"
                           z3="1.30184"
                           zFract="0.15733105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78894"
                           xFract="0.9943102"
                           y3="3.23252"
                           yFract="0.36570139"
                           z3="2.78402"
                           zFract="0.33645671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5848"
                           xFract="0.17929156"
                           y3="4.43307"
                           yFract="0.50152199"
                           z3="3.87832"
                           zFract="0.46870596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20614"
                           xFract="0.02332103"
                           y3="2.87709"
                           yFract="0.32549089"
                           z3="5.39931"
                           zFract="0.65252192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35231"
                           xFract="0.15298951"
                           y3="4.1627"
                           yFract="0.4709345"
                           z3="7.12637"
                           zFract="0.86124201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81017"
                           xFract="0.99671199"
                           y3="5.79518"
                           yFract="0.6556202"
                           z3="8.23484"
                           zFract="0.99520375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62275"
                           xFract="0.18358492"
                           y3="7.24851"
                           yFract="0.8200383"
                           z3="1.14349"
                           zFract="0.13819401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0916"
                           xFract="0.01036289"
                           y3="6.12203"
                           yFract="0.69259738"
                           z3="2.64402"
                           zFract="0.31953731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73749"
                           xFract="0.19656569"
                           y3="7.42675"
                           yFract="0.84020294"
                           z3="4.1387"
                           zFract="0.50017362"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23086"
                           xFract="0.02611765"
                           y3="5.87923"
                           yFract="0.66512894"
                           z3="5.49959"
                           zFract="0.66464104"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65902"
                           xFract="0.18768822"
                           y3="7.20885"
                           yFract="0.81555148"
                           z3="7.08473"
                           zFract="0.8562097"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08533"
                           xFract="0.3490495"
                           y3="0.39845"
                           yFract="0.04507744"
                           z3="0.02604"
                           zFract="0.00314701"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7249"
                           xFract="0.5345373"
                           y3="1.60972"
                           yFract="0.18211081"
                           z3="1.40351"
                           zFract="0.16961816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91952"
                           xFract="0.33029108"
                           y3="0.18601"
                           yFract="0.02104368"
                           z3="2.29439"
                           zFract="0.27728353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10891"
                           xFract="0.46484913"
                           y3="1.41075"
                           yFract="0.15960094"
                           z3="4.15743"
                           zFract="0.5024372"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79051"
                           xFract="0.31569593"
                           y3="0.12441"
                           yFract="0.01407475"
                           z3="5.81296"
                           zFract="0.70251269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37698"
                           xFract="0.49517642"
                           y3="1.64059"
                           yFract="0.1856032"
                           z3="6.87306"
                           zFract="0.83062878"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.19234"
                           xFract="0.36115575"
                           y3="2.97506"
                           yFract="0.33657443"
                           z3="0.26356"
                           zFract="0.03185197"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54735"
                           xFract="0.51445072"
                           y3="4.54602"
                           yFract="0.51430025"
                           z3="1.41216"
                           zFract="0.17066354"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10987"
                           xFract="0.35182575"
                           y3="2.8856"
                           yFract="0.32645365"
                           z3="2.7395"
                           zFract="0.33107634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54711"
                           xFract="0.51442356"
                           y3="4.22697"
                           yFract="0.47820549"
                           z3="4.27224"
                           zFract="0.51631231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76102"
                           xFract="0.31235966"
                           y3="3.06804"
                           yFract="0.34709344"
                           z3="5.49999"
                           zFract="0.66468938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39666"
                           xFract="0.49740286"
                           y3="4.22184"
                           yFract="0.47762512"
                           z3="6.92268"
                           zFract="0.8366255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23385"
                           xFract="0.36585186"
                           y3="5.92453"
                           yFract="0.67025382"
                           z3="8.26549"
                           zFract="0.99890789"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56038"
                           xFract="0.51592483"
                           y3="7.32374"
                           yFract="0.82854922"
                           z3="1.32482"
                           zFract="0.16010825"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02316"
                           xFract="0.34201608"
                           y3="5.93829"
                           yFract="0.67181051"
                           z3="2.63385"
                           zFract="0.31830824"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.12293"
                           xFract="0.46643524"
                           y3="7.45413"
                           yFract="0.8433005"
                           z3="4.31409"
                           zFract="0.52137"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96186"
                           xFract="0.33508109"
                           y3="5.63275"
                           yFract="0.63724417"
                           z3="5.60631"
                           zFract="0.67753845"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26872"
                           xFract="0.48292875"
                           y3="7.50129"
                           yFract="0.8486358"
                           z3="6.93074"
                           zFract="0.83759957"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93713"
                           xFract="0.67167928"
                           y3="0.05211"
                           yFract="0.00589531"
                           z3="8.10037"
                           zFract="0.97895267"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22113"
                           xFract="0.81694074"
                           y3="1.43403"
                           yFract="0.16223466"
                           z3="1.41208"
                           zFract="0.17065387"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79445"
                           xFract="0.65553761"
                           y3="8.79002"
                           yFract="0.99443238"
                           z3="2.92207"
                           zFract="0.35314044"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50244"
                           xFract="0.8487659"
                           y3="1.21775"
                           yFract="0.13776647"
                           z3="4.35798"
                           zFract="0.52667423"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80832"
                           xFract="0.65710675"
                           y3="0.03036"
                           yFract="0.00343469"
                           z3="5.50112"
                           zFract="0.66482594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42356"
                           xFract="0.83984205"
                           y3="1.56433"
                           yFract="0.17697575"
                           z3="6.82911"
                           zFract="0.8253173"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08112"
                           xFract="0.68796915"
                           y3="2.99721"
                           yFract="0.33908031"
                           z3="0.00027"
                           zFract="0.00003263"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.17956"
                           xFract="0.81223785"
                           y3="4.67533"
                           yFract="0.52892935"
                           z3="1.5797"
                           zFract="0.19091122"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03664"
                           xFract="0.68293704"
                           y3="2.90658"
                           yFract="0.32882715"
                           z3="2.92871"
                           zFract="0.3539429"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44155"
                           xFract="0.8418773"
                           y3="4.52707"
                           yFract="0.5121564"
                           z3="4.09574"
                           zFract="0.49498179"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96753"
                           xFract="0.67511849"
                           y3="2.86866"
                           yFract="0.32453719"
                           z3="5.48037"
                           zFract="0.66231825"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47407"
                           xFract="0.84555635"
                           y3="4.44166"
                           yFract="0.5024938"
                           z3="6.57252"
                           zFract="0.79430767"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9385"
                           xFract="0.67183427"
                           y3="5.63831"
                           yFract="0.63787318"
                           z3="8.1851"
                           zFract="0.98919253"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11301"
                           xFract="0.80470891"
                           y3="7.29964"
                           yFract="0.82582274"
                           z3="1.24084"
                           zFract="0.14995903"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61025"
                           xFract="0.6346987"
                           y3="6.07767"
                           yFract="0.68757885"
                           z3="2.99472"
                           zFract="0.3619204"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37054"
                           xFract="0.83384379"
                           y3="7.11486"
                           yFract="0.80491821"
                           z3="4.04051"
                           zFract="0.48830708"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7559"
                           xFract="0.65117637"
                           y3="5.92373"
                           yFract="0.67016331"
                           z3="5.54304"
                           zFract="0.66989209"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36487"
                           xFract="0.83320234"
                           y3="7.22357"
                           yFract="0.81721679"
                           z3="6.78365"
                           zFract="0.81982333"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s26s43;s20s26s28s38s40s44;s9s44s45;s24s28s30s40s42s45s46;s13s46s47;s30s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53016"
                           xFract="0.9650339"
                           y3="8.7807"
                           yFract="0.99337799"
                           z3="8.22765"
                           zFract="0.99433482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09209"
                           xFract="0.12355031"
                           y3="1.44387"
                           yFract="0.16334787"
                           z3="1.19492"
                           zFract="0.14440947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69806"
                           xFract="0.98402876"
                           y3="8.5466"
                           yFract="0.96689379"
                           z3="2.79404"
                           zFract="0.33766765"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46484"
                           xFract="0.16572025"
                           y3="1.26615"
                           yFract="0.14324206"
                           z3="3.87409"
                           zFract="0.46819476"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12325"
                           xFract="0.01394352"
                           y3="8.6133"
                           yFract="0.9744397"
                           z3="5.62566"
                           zFract="0.67987695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3082"
                           xFract="0.14799926"
                           y3="1.62839"
                           yFract="0.18422299"
                           z3="7.06884"
                           zFract="0.85428935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.47697"
                           xFract="0.95901641"
                           y3="3.19399"
                           yFract="0.36134242"
                           z3="0.21419"
                           zFract="0.02588547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5761"
                           xFract="0.17830732"
                           y3="4.5098"
                           yFract="0.51020261"
                           z3="1.30143"
                           zFract="0.1572815"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79552"
                           xFract="0.99505461"
                           y3="3.24261"
                           yFract="0.36684289"
                           z3="2.77959"
                           zFract="0.33592133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56902"
                           xFract="0.17750634"
                           y3="4.44713"
                           yFract="0.50311263"
                           z3="3.85904"
                           zFract="0.46637592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21253"
                           xFract="0.02404394"
                           y3="2.8719"
                           yFract="0.32490374"
                           z3="5.41079"
                           zFract="0.65390931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35655"
                           xFract="0.15346919"
                           y3="4.16598"
                           yFract="0.47130557"
                           z3="7.10315"
                           zFract="0.85843581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80264"
                           xFract="0.9958601"
                           y3="5.79799"
                           yFract="0.6559381"
                           z3="8.25183"
                           zFract="0.99725704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62086"
                           xFract="0.1833711"
                           y3="7.25858"
                           yFract="0.82117754"
                           z3="1.13721"
                           zFract="0.13743505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07773"
                           xFract="0.00879375"
                           y3="6.13434"
                           yFract="0.69399004"
                           z3="2.6518"
                           zFract="0.32047755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74047"
                           xFract="0.19690282"
                           y3="7.43257"
                           yFract="0.84086137"
                           z3="4.14375"
                           zFract="0.50078393"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21492"
                           xFract="0.02431433"
                           y3="5.87883"
                           yFract="0.66508369"
                           z3="5.50146"
                           zFract="0.66486703"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67196"
                           xFract="0.18915215"
                           y3="7.20823"
                           yFract="0.81548134"
                           z3="7.06808"
                           zFract="0.8541975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08449"
                           xFract="0.34895447"
                           y3="0.40349"
                           yFract="0.04564762"
                           z3="0.01868"
                           zFract="0.00225753"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71619"
                           xFract="0.53355192"
                           y3="1.61161"
                           yFract="0.18232463"
                           z3="1.41923"
                           zFract="0.17151797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92717"
                           xFract="0.33115654"
                           y3="0.17957"
                           yFract="0.02031511"
                           z3="2.29604"
                           zFract="0.27748294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.11528"
                           xFract="0.46556978"
                           y3="1.4256"
                           yFract="0.16128095"
                           z3="4.15108"
                           zFract="0.50166978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78091"
                           xFract="0.31460986"
                           y3="0.1297"
                           yFract="0.01467322"
                           z3="5.82497"
                           zFract="0.70396413"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37593"
                           xFract="0.49505763"
                           y3="1.65051"
                           yFract="0.18672547"
                           z3="6.86241"
                           zFract="0.8293417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18476"
                           xFract="0.36029821"
                           y3="3.00655"
                           yFract="0.34013696"
                           z3="0.26527"
                           zFract="0.03205863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54634"
                           xFract="0.51433645"
                           y3="4.53738"
                           yFract="0.51332279"
                           z3="1.43107"
                           zFract="0.17294887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09833"
                           xFract="0.35052021"
                           y3="2.88307"
                           yFract="0.32616742"
                           z3="2.72441"
                           zFract="0.32925267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55235"
                           xFract="0.51501638"
                           y3="4.22544"
                           yFract="0.4780324"
                           z3="4.28596"
                           zFract="0.51797041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72795"
                           xFract="0.30861839"
                           y3="3.06326"
                           yFract="0.34655267"
                           z3="5.51809"
                           zFract="0.66687682"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39007"
                           xFract="0.49665732"
                           y3="4.21327"
                           yFract="0.47665558"
                           z3="6.91673"
                           zFract="0.83590642"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23189"
                           xFract="0.36563012"
                           y3="5.91783"
                           yFract="0.66949583"
                           z3="8.26877"
                           zFract="0.99930429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5695"
                           xFract="0.51695659"
                           y3="7.3058"
                           yFract="0.82651963"
                           z3="1.32694"
                           zFract="0.16036446"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02505"
                           xFract="0.3422299"
                           y3="5.94321"
                           yFract="0.67236712"
                           z3="2.61592"
                           zFract="0.31614135"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.11571"
                           xFract="0.46561843"
                           y3="7.45661"
                           yFract="0.84358106"
                           z3="4.30953"
                           zFract="0.52081891"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96431"
                           xFract="0.33535826"
                           y3="5.63921"
                           yFract="0.637975"
                           z3="5.6001"
                           zFract="0.67678796"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2740"
                           xFract="0.48352609"
                           y3="7.49631"
                           yFract="0.8480724"
                           z3="6.91568"
                           zFract="0.83577953"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93153"
                           xFract="0.67104574"
                           y3="0.04336"
                           yFract="0.0049054"
                           z3="8.1022"
                           zFract="0.97917383"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22598"
                           xFract="0.81748943"
                           y3="1.42156"
                           yFract="0.1608239"
                           z3="1.41704"
                           zFract="0.1712533"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78934"
                           xFract="0.65495951"
                           y3="8.79814"
                           yFract="0.99535101"
                           z3="2.93051"
                           zFract="0.35416044"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50167"
                           xFract="0.84867879"
                           y3="1.22515"
                           yFract="0.13860365"
                           z3="4.35838"
                           zFract="0.52672258"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82029"
                           xFract="0.65846094"
                           y3="0.02772"
                           yFract="0.00313602"
                           z3="5.49851"
                           zFract="0.66451052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41858"
                           xFract="0.83927865"
                           y3="1.56031"
                           yFract="0.17652096"
                           z3="6.82193"
                           zFract="0.82444957"/>
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                           id="a43"
                           x3="6.08879"
                           xFract="0.68883688"
                           y3="2.98893"
                           yFract="0.33814357"
                           z3="0.01773"
                           zFract="0.00214272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19305"
                           xFract="0.813764"
                           y3="4.67474"
                           yFract="0.5288626"
                           z3="1.58733"
                           zFract="0.19183333"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03266"
                           xFract="0.68248678"
                           y3="2.8951"
                           yFract="0.3275284"
                           z3="2.93757"
                           zFract="0.35501366"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44976"
                           xFract="0.84280611"
                           y3="4.52518"
                           yFract="0.51194258"
                           z3="4.09585"
                           zFract="0.49499508"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96912"
                           xFract="0.67529837"
                           y3="2.85774"
                           yFract="0.32330179"
                           z3="5.48391"
                           zFract="0.66274607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48354"
                           xFract="0.84662771"
                           y3="4.44625"
                           yFract="0.50301307"
                           z3="6.55814"
                           zFract="0.79256981"/>
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                           id="a49"
                           x3="5.95792"
                           xFract="0.67403129"
                           y3="5.64439"
                           yFract="0.63856102"
                           z3="8.18126"
                           zFract="0.98872846"/>
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                           id="a50"
                           x3="7.10098"
                           xFract="0.80334794"
                           y3="7.30797"
                           yFract="0.82676513"
                           z3="1.23751"
                           zFract="0.14955659"/>
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                           id="a51"
                           x3="5.6161"
                           xFract="0.63536052"
                           y3="6.08018"
                           yFract="0.68786281"
                           z3="3.00239"
                           zFract="0.36284734"/>
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                           id="a52"
                           x3="7.36737"
                           xFract="0.83348517"
                           y3="7.10612"
                           yFract="0.80392944"
                           z3="4.04541"
                           zFract="0.48889926"/>
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                           id="a53"
                           x3="5.75611"
                           xFract="0.65120013"
                           y3="5.91335"
                           yFract="0.668989"
                           z3="5.54217"
                           zFract="0.66978695"/>
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                           id="a54"
                           x3="7.36402"
                           xFract="0.83310617"
                           y3="7.2141"
                           yFract="0.81614543"
                           z3="6.77326"
                           zFract="0.81856767"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s29s30s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s26s43;s20s26s28s38s40s44;s9s44s45;s24s28s30s40s42s45s46;s13s46s47;s30s48;s3s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52816"
                           xFract="0.96480764"
                           y3="8.7767"
                           yFract="0.99292546"
                           z3="8.23361"
                           zFract="0.9950551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.09898"
                           xFract="0.12432978"
                           y3="1.45342"
                           yFract="0.16442828"
                           z3="1.1909"
                           zFract="0.14392364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70699"
                           xFract="0.98503903"
                           y3="8.54403"
                           yFract="0.96660304"
                           z3="2.78748"
                           zFract="0.33687486"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46593"
                           xFract="0.16584357"
                           y3="1.26727"
                           yFract="0.14336877"
                           z3="3.87671"
                           zFract="0.46851139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11761"
                           xFract="0.01330545"
                           y3="8.60276"
                           yFract="0.97324728"
                           z3="5.6159"
                           zFract="0.67869743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31826"
                           xFract="0.14913737"
                           y3="1.61933"
                           yFract="0.18319801"
                           z3="7.07208"
                           zFract="0.85468091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.48516"
                           xFract="0.95994296"
                           y3="3.19656"
                           yFract="0.36163317"
                           z3="0.22929"
                           zFract="0.02771035"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5781"
                           xFract="0.17853358"
                           y3="4.50367"
                           yFract="0.50950911"
                           z3="1.30142"
                           zFract="0.1572803"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80206"
                           xFract="0.99579449"
                           y3="3.25029"
                           yFract="0.36771175"
                           z3="2.77402"
                           zFract="0.33524818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55357"
                           xFract="0.17575845"
                           y3="4.46193"
                           yFract="0.50478698"
                           z3="3.8408"
                           zFract="0.46417157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21811"
                           xFract="0.02467522"
                           y3="2.86718"
                           yFract="0.32436975"
                           z3="5.42103"
                           zFract="0.65514684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36146"
                           xFract="0.15402467"
                           y3="4.17037"
                           yFract="0.47180222"
                           z3="7.07999"
                           zFract="0.85563686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79451"
                           xFract="0.99494034"
                           y3="5.80129"
                           yFract="0.65631143"
                           z3="8.26887"
                           zFract="0.99931637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61835"
                           xFract="0.18308714"
                           y3="7.26991"
                           yFract="0.82245932"
                           z3="1.13179"
                           zFract="0.13678003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06473"
                           xFract="0.00732303"
                           y3="6.14527"
                           yFract="0.69522657"
                           z3="2.65921"
                           zFract="0.32137306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74262"
                           xFract="0.19714605"
                           y3="7.43832"
                           yFract="0.84151188"
                           z3="4.14852"
                           zFract="0.5013604"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19973"
                           xFract="0.02259585"
                           y3="5.87873"
                           yFract="0.66507237"
                           z3="5.50293"
                           zFract="0.66504469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68406"
                           xFract="0.19052104"
                           y3="7.20822"
                           yFract="0.81548021"
                           z3="7.05047"
                           zFract="0.85206928"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08294"
                           xFract="0.34877911"
                           y3="0.40715"
                           yFract="0.04606169"
                           z3="0.01109"
                           zFract="0.00134026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.70757"
                           xFract="0.53257672"
                           y3="1.61261"
                           yFract="0.18243776"
                           z3="1.43498"
                           zFract="0.1734214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93507"
                           xFract="0.33205028"
                           y3="0.17231"
                           yFract="0.01949377"
                           z3="2.29945"
                           zFract="0.27789505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1228"
                           xFract="0.46642053"
                           y3="1.43979"
                           yFract="0.1628863"
                           z3="4.1456"
                           zFract="0.50100751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77084"
                           xFract="0.31347062"
                           y3="0.1355"
                           yFract="0.01532938"
                           z3="5.83581"
                           zFract="0.70527418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37582"
                           xFract="0.49504519"
                           y3="1.66077"
                           yFract="0.1878862"
                           z3="6.85118"
                           zFract="0.82798452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.17551"
                           xFract="0.35925174"
                           y3="3.03724"
                           yFract="0.34360898"
                           z3="0.26621"
                           zFract="0.03217223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54599"
                           xFract="0.51429686"
                           y3="4.52761"
                           yFract="0.51221749"
                           z3="1.45086"
                           zFract="0.17534054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08558"
                           xFract="0.34907778"
                           y3="2.88133"
                           yFract="0.32597057"
                           z3="2.70878"
                           zFract="0.32736374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5563"
                           xFract="0.51546325"
                           y3="4.22466"
                           yFract="0.47794416"
                           z3="4.29876"
                           zFract="0.51951733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69526"
                           xFract="0.3049201"
                           y3="3.05737"
                           yFract="0.34588633"
                           z3="5.53557"
                           zFract="0.66898932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38428"
                           xFract="0.49600228"
                           y3="4.20497"
                           yFract="0.47571659"
                           z3="6.91037"
                           zFract="0.8351378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.22924"
                           xFract="0.36533032"
                           y3="5.90939"
                           yFract="0.668541"
                           z3="8.27175"
                           zFract="0.99966443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5784"
                           xFract="0.51796346"
                           y3="7.28936"
                           yFract="0.82465974"
                           z3="1.32831"
                           zFract="0.16053003"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02707"
                           xFract="0.34245843"
                           y3="5.94819"
                           yFract="0.67293052"
                           z3="2.59906"
                           zFract="0.31410377"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.10899"
                           xFract="0.46485818"
                           y3="7.45962"
                           yFract="0.84392159"
                           z3="4.30491"
                           zFract="0.52026057"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96632"
                           xFract="0.33558566"
                           y3="5.64618"
                           yFract="0.63876353"
                           z3="5.59375"
                           zFract="0.67602054"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28025"
                           xFract="0.48423316"
                           y3="7.49103"
                           yFract="0.84747507"
                           z3="6.90041"
                           zFract="0.8339341"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9255"
                           xFract="0.67036356"
                           y3="0.03481"
                           yFract="0.00393812"
                           z3="8.10391"
                           zFract="0.97938049"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23193"
                           xFract="0.81816257"
                           y3="1.40854"
                           yFract="0.15935092"
                           z3="1.42284"
                           zFract="0.17195425"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78454"
                           xFract="0.65441647"
                           y3="8.80618"
                           yFract="0.99626059"
                           z3="2.9389"
                           zFract="0.35517439"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50125"
                           xFract="0.84863128"
                           y3="1.23338"
                           yFract="0.13953472"
                           z3="4.35734"
                           zFract="0.52659689"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83207"
                           xFract="0.65979363"
                           y3="0.02468"
                           yFract="0.0027921"
                           z3="5.49625"
                           zFract="0.66423739"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41427"
                           xFract="0.83879106"
                           y3="1.55597"
                           yFract="0.17602997"
                           z3="6.81495"
                           zFract="0.82360602"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09561"
                           xFract="0.68960844"
                           y3="2.98151"
                           yFract="0.33730413"
                           z3="0.03458"
                           zFract="0.00417909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20663"
                           xFract="0.81530033"
                           y3="4.67407"
                           yFract="0.5287868"
                           z3="1.59576"
                           zFract="0.19285212"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.02884"
                           xFract="0.68205461"
                           y3="2.88343"
                           yFract="0.32620815"
                           z3="2.94653"
                           zFract="0.3560965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45715"
                           xFract="0.84364216"
                           y3="4.52417"
                           yFract="0.51182832"
                           z3="4.09685"
                           zFract="0.49511593"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97098"
                           xFract="0.6755088"
                           y3="2.84652"
                           yFract="0.32203245"
                           z3="5.48724"
                           zFract="0.66314851"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49269"
                           xFract="0.84766287"
                           y3="4.45052"
                           yFract="0.50349615"
                           z3="6.54477"
                           zFract="0.790954"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97683"
                           xFract="0.67617062"
                           y3="5.65157"
                           yFract="0.63937331"
                           z3="8.17576"
                           zFract="0.98806377"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08944"
                           xFract="0.80204239"
                           y3="7.31609"
                           yFract="0.82768376"
                           z3="1.23508"
                           zFract="0.14926292"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62206"
                           xFract="0.63603479"
                           y3="6.08166"
                           yFract="0.68803025"
                           z3="3.00995"
                           zFract="0.36376099"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3639"
                           xFract="0.8330926"
                           y3="7.0986"
                           yFract="0.80307868"
                           z3="4.05245"
                           zFract="0.48975007"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75587"
                           xFract="0.65117298"
                           y3="5.90303"
                           yFract="0.66782148"
                           z3="5.5414"
                           zFract="0.66969389"/>
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                           id="a54"
                           x3="7.36276"
                           xFract="0.83296363"
                           y3="7.20463"
                           yFract="0.81507407"
                           z3="6.76307"
                           zFract="0.81733618"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.52734"
                           xFract="0.96471487"
                           y3="8.77206"
                           yFract="0.99240053"
                           z3="8.23935"
                           zFract="0.9957488"/>
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                           x3="1.10623"
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                           y3="1.46334"
                           yFract="0.16555055"
                           z3="1.18826"
                           zFract="0.14360459"/>
                     <atom elementType="Cu"
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                           x3="8.71651"
                           xFract="0.98611605"
                           y3="8.54264"
                           yFract="0.96644579"
                           z3="2.77995"
                           zFract="0.33596484"/>
                     <atom elementType="Cu"
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                           xFract="0.16592841"
                           y3="1.26889"
                           yFract="0.14355204"
                           z3="3.87989"
                           zFract="0.4688957"/>
                     <atom elementType="Cu"
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                           x3="0.11234"
                           xFract="0.01270925"
                           y3="8.59263"
                           yFract="0.97210126"
                           z3="5.60609"
                           zFract="0.67751186"/>
                     <atom elementType="Cu"
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                           x3="1.32805"
                           xFract="0.15024493"
                           y3="1.61003"
                           yFract="0.18214588"
                           z3="7.07568"
                           zFract="0.85511598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.49414"
                           xFract="0.96095889"
                           y3="3.19867"
                           yFract="0.36187187"
                           z3="0.24392"
                           zFract="0.02947842"/>
                     <atom elementType="Cu"
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                           x3="1.5797"
                           xFract="0.17871459"
                           y3="4.49742"
                           yFract="0.50880204"
                           z3="1.30175"
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                     <atom elementType="Cu"
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                           x3="8.80847"
                           xFract="0.99651966"
                           y3="3.25536"
                           yFract="0.36828533"
                           z3="2.76734"
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                     <atom elementType="Cu"
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                           x3="1.53868"
                           xFract="0.17407392"
                           y3="4.47745"
                           yFract="0.50654279"
                           z3="3.82384"
                           zFract="0.4621219"/>
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                           x3="0.22274"
                           xFract="0.02519902"
                           y3="2.86286"
                           yFract="0.32388102"
                           z3="5.42993"
                           zFract="0.65622243"/>
                     <atom elementType="Cu"
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                           xFract="0.154622"
                           y3="4.17609"
                           yFract="0.47244934"
                           z3="7.05733"
                           zFract="0.85289833"/>
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                           yFract="0.65673681"
                           z3="0.01127"
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                           xFract="0.18273191"
                           y3="7.28242"
                           yFract="0.8238746"
                           z3="1.12717"
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                           xFract="0.00597111"
                           y3="6.15477"
                           yFract="0.69630133"
                           z3="2.66609"
                           zFract="0.32220453"/>
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                           y3="7.44393"
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                           y3="7.20872"
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                           z3="7.03211"
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                           xFract="0.34853927"
                           y3="0.40945"
                           yFract="0.04632189"
                           z3="0.00344"
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                           y3="1.61278"
                           yFract="0.182457"
                           z3="1.45052"
                           zFract="0.17529945"/>
                     <atom elementType="Cu"
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                           xFract="0.33296439"
                           y3="0.16425"
                           yFract="0.01858193"
                           z3="2.30454"
                           zFract="0.27851019"/>
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                           xFract="0.46738442"
                           y3="1.4533"
                           yFract="0.16441471"
                           z3="4.14106"
                           zFract="0.50045884"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.31230083"
                           y3="0.14182"
                           yFract="0.01604438"
                           z3="5.84529"
                           zFract="0.70641986"/>
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                           xFract="0.49513117"
                           y3="1.67127"
                           yFract="0.18907409"
                           z3="6.83953"
                           zFract="0.82657658"/>
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                           yFract="0.34694977"
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                           y3="4.5169"
                           yFract="0.51100585"
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                           zFract="0.17781561"/>
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                           xFract="0.34749733"
                           y3="2.88039"
                           yFract="0.32586423"
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                           zFract="0.32543855"/>
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                           y3="4.22448"
                           yFract="0.47792379"
                           z3="4.31056"
                           zFract="0.52094339"/>
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                           z3="5.55204"
                           zFract="0.67097977"/>
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                           y3="4.19704"
                           yFract="0.47481945"
                           z3="6.90363"
                           zFract="0.83432325"/>
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                           y3="5.89932"
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                           z3="8.27435"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;s7;;s8s10s14;s5s15;s10s12s16;s5s17;s2;s19;s2s4s19s20;s4s21;s4s6s22;s23;s8s19s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s29s30s34;s18s31s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s13s26s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32s39s44;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52772"
                           xFract="0.96475786"
                           y3="8.76682"
                           yFract="0.99180772"
                           z3="8.2448"
                           zFract="0.99640745"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.11387"
                           xFract="0.12601432"
                           y3="1.4735"
                           yFract="0.16669997"
                           z3="1.18705"
                           zFract="0.14345836"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72651"
                           xFract="0.98724737"
                           y3="8.54245"
                           yFract="0.96642429"
                           z3="2.77157"
                           zFract="0.33495209"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46709"
                           xFract="0.1659748"
                           y3="1.2710"
                           yFract="0.14379075"
                           z3="3.8836"
                           zFract="0.46934407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10742"
                           xFract="0.01215264"
                           y3="8.58301"
                           yFract="0.97101293"
                           z3="5.59629"
                           zFract="0.67632751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33735"
                           xFract="0.15129706"
                           y3="1.6006"
                           yFract="0.18107905"
                           z3="7.07966"
                           zFract="0.85559698"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.50384"
                           xFract="0.96205627"
                           y3="3.20034"
                           yFract="0.36206081"
                           z3="0.25783"
                           zFract="0.03115949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58079"
                           xFract="0.1788379"
                           y3="4.49121"
                           yFract="0.50809949"
                           z3="1.3024"
                           zFract="0.15739873"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81467"
                           xFract="0.99722108"
                           y3="3.25769"
                           yFract="0.36854892"
                           z3="2.75963"
                           zFract="0.33350911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52455"
                           xFract="0.17247536"
                           y3="4.49369"
                           yFract="0.50838005"
                           z3="3.80839"
                           zFract="0.46025472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22627"
                           xFract="0.02559837"
                           y3="2.85889"
                           yFract="0.32343189"
                           z3="5.43738"
                           zFract="0.65712278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37212"
                           xFract="0.15523065"
                           y3="4.18336"
                           yFract="0.47327181"
                           z3="7.0356"
                           zFract="0.8502722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77698"
                           xFract="0.99295714"
                           y3="5.80926"
                           yFract="0.65721309"
                           z3="0.02793"
                           zFract="0.00337542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61145"
                           xFract="0.18230653"
                           y3="7.29603"
                           yFract="0.82541433"
                           z3="1.12323"
                           zFract="0.13574553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04202"
                           xFract="0.00475381"
                           y3="6.16282"
                           yFract="0.69721204"
                           z3="2.67231"
                           zFract="0.32295624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74437"
                           xFract="0.19734403"
                           y3="7.44933"
                           yFract="0.84275746"
                           z3="4.15698"
                           zFract="0.50238281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17261"
                           xFract="0.01952771"
                           y3="5.87978"
                           yFract="0.66519116"
                           z3="5.50441"
                           zFract="0.66522355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70527"
                           xFract="0.19292057"
                           y3="7.2096"
                           yFract="0.81563633"
                           z3="7.01325"
                           zFract="0.84757114"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07828"
                           xFract="0.34825192"
                           y3="0.41041"
                           yFract="0.0464305"
                           z3="8.2704"
                           zFract="0.99950128"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.69057"
                           xFract="0.53065348"
                           y3="1.61216"
                           yFract="0.18238686"
                           z3="1.46562"
                           zFract="0.17712433"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95136"
                           xFract="0.3338932"
                           y3="0.15541"
                           yFract="0.01758184"
                           z3="2.31123"
                           zFract="0.2793187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1407"
                           xFract="0.4684456"
                           y3="1.46616"
                           yFract="0.16586959"
                           z3="4.13753"
                           zFract="0.50003223"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75007"
                           xFract="0.31112087"
                           y3="0.14864"
                           yFract="0.01681594"
                           z3="5.85321"
                           zFract="0.70737702"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37811"
                           xFract="0.49530426"
                           y3="1.68188"
                           yFract="0.19027442"
                           z3="6.82766"
                           zFract="0.82514206"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.15278"
                           xFract="0.35668025"
                           y3="3.09484"
                           yFract="0.35012538"
                           z3="0.26542"
                           zFract="0.03207676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54817"
                           xFract="0.51454348"
                           y3="4.5054"
                           yFract="0.50970483"
                           z3="1.49231"
                           zFract="0.18034989"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05641"
                           xFract="0.34577772"
                           y3="2.88021"
                           yFract="0.32584386"
                           z3="2.67688"
                           zFract="0.32350853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55982"
                           xFract="0.51586147"
                           y3="4.22477"
                           yFract="0.4779566"
                           z3="4.32128"
                           zFract="0.52223893"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63274"
                           xFract="0.29784709"
                           y3="3.0424"
                           yFract="0.34419274"
                           z3="5.56711"
                           zFract="0.67280102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37557"
                           xFract="0.4950169"
                           y3="4.18959"
                           yFract="0.47397662"
                           z3="6.89653"
                           zFract="0.8334652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.22219"
                           xFract="0.36453274"
                           y3="5.88773"
                           yFract="0.66609056"
                           z3="0.0020"
                           zFract="0.00024171"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59541"
                           xFract="0.51988784"
                           y3="7.26136"
                           yFract="0.82149204"
                           z3="1.32855"
                           zFract="0.16055903"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03108"
                           xFract="0.34291209"
                           y3="5.95842"
                           yFract="0.67408786"
                           z3="2.56909"
                           zFract="0.31048181"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.09734"
                           xFract="0.46354019"
                           y3="7.46734"
                           yFract="0.84479497"
                           z3="4.29557"
                           zFract="0.51913181"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96904"
                           xFract="0.33589338"
                           y3="5.6611"
                           yFract="0.64045146"
                           z3="5.58049"
                           zFract="0.67441803"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29527"
                           xFract="0.48593241"
                           y3="7.47954"
                           yFract="0.84617518"
                           z3="6.86978"
                           zFract="0.83023238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91203"
                           xFract="0.66883967"
                           y3="0.0188"
                           yFract="0.00212688"
                           z3="8.10674"
                           zFract="0.9797225"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24674"
                           xFract="0.81983805"
                           y3="1.38115"
                           yFract="0.15625224"
                           z3="1.43696"
                           zFract="0.17366069"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77595"
                           xFract="0.65344467"
                           y3="8.82162"
                           yFract="0.99800735"
                           z3="2.95534"
                           zFract="0.35716121"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50182"
                           xFract="0.84869576"
                           y3="1.25206"
                           yFract="0.14164803"
                           z3="4.35073"
                           zFract="0.52579805"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85467"
                           xFract="0.66235042"
                           y3="0.01743"
                           yFract="0.00197189"
                           z3="5.4928"
                           zFract="0.66382045"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40802"
                           xFract="0.83808398"
                           y3="1.5462"
                           yFract="0.17492467"
                           z3="6.80229"
                           zFract="0.82207602"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10652"
                           xFract="0.69084271"
                           y3="2.96944"
                           yFract="0.33593863"
                           z3="0.06613"
                           zFract="0.007992"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23307"
                           xFract="0.81829154"
                           y3="4.67267"
                           yFract="0.52862842"
                           z3="1.61471"
                           zFract="0.19514228"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.02205"
                           xFract="0.68128645"
                           y3="2.8600"
                           yFract="0.32355747"
                           z3="2.96467"
                           zFract="0.35828877"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46925"
                           xFract="0.84501105"
                           y3="4.52439"
                           yFract="0.51185321"
                           z3="4.1013"
                           zFract="0.49565373"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97556"
                           xFract="0.67602694"
                           y3="2.82382"
                           yFract="0.31946435"
                           z3="5.49308"
                           zFract="0.66385429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50964"
                           xFract="0.84958045"
                           y3="4.45743"
                           yFract="0.50427789"
                           z3="6.52202"
                           zFract="0.7882046"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01235"
                           xFract="0.68018907"
                           y3="5.66794"
                           yFract="0.64122528"
                           z3="8.16037"
                           zFract="0.98620384"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0682"
                           xFract="0.79963947"
                           y3="7.33157"
                           yFract="0.82943504"
                           z3="1.23339"
                           zFract="0.14905868"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63392"
                           xFract="0.63737653"
                           y3="6.0812"
                           yFract="0.68797821"
                           z3="3.02457"
                           zFract="0.36552786"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35623"
                           xFract="0.83222488"
                           y3="7.08811"
                           yFract="0.80189193"
                           z3="4.07285"
                           zFract="0.49221547"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75394"
                           xFract="0.65095463"
                           y3="5.88285"
                           yFract="0.66553848"
                           z3="5.54023"
                           zFract="0.6695525"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35916"
                           xFract="0.83255635"
                           y3="7.18623"
                           yFract="0.81299244"
                           z3="6.74381"
                           zFract="0.81500855"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;s7;;s8s10s14;s5s15;s10s12s16;s5s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s8s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s8s14s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s29s30s34;s18s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s13s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32s39;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52931"
                           xFract="0.96493774"
                           y3="8.7610"
                           yFract="0.99114929"
                           z3="8.24985"
                           zFract="0.99701775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.12193"
                           xFract="0.12692616"
                           y3="1.48382"
                           yFract="0.1678675"
                           z3="1.18731"
                           zFract="0.14348978"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73691"
                           xFract="0.98842394"
                           y3="8.54343"
                           yFract="0.96653516"
                           z3="2.76244"
                           zFract="0.3338487"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46721"
                           xFract="0.16598837"
                           y3="1.27357"
                           yFract="0.1440815"
                           z3="3.88779"
                           zFract="0.46985044"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10281"
                           xFract="0.0116311"
                           y3="8.57398"
                           yFract="0.96999135"
                           z3="5.58651"
                           zFract="0.67514557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34593"
                           xFract="0.15226773"
                           y3="1.59112"
                           yFract="0.18000656"
                           z3="7.08407"
                           zFract="0.85612994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51418"
                           xFract="0.96322605"
                           y3="3.20156"
                           yFract="0.36219883"
                           z3="0.2708"
                           zFract="0.03272695"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58123"
                           xFract="0.17888768"
                           y3="4.48525"
                           yFract="0.50742522"
                           z3="1.30333"
                           zFract="0.15751112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82058"
                           xFract="0.99788969"
                           y3="3.25717"
                           yFract="0.3684901"
                           z3="2.75099"
                           zFract="0.33246494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51135"
                           xFract="0.17098202"
                           y3="4.51061"
                           yFract="0.51029425"
                           z3="3.79464"
                           zFract="0.458593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22854"
                           xFract="0.02585518"
                           y3="2.85522"
                           yFract="0.3230167"
                           z3="5.44332"
                           zFract="0.65784065"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37731"
                           xFract="0.15581781"
                           y3="4.19244"
                           yFract="0.47429904"
                           z3="7.01521"
                           zFract="0.84780801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76785"
                           xFract="0.99192424"
                           y3="5.81389"
                           yFract="0.6577369"
                           z3="0.0442"
                           zFract="0.0053417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60711"
                           xFract="0.18181554"
                           y3="7.31066"
                           yFract="0.82706945"
                           z3="1.11989"
                           zFract="0.13534188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03254"
                           xFract="0.00368131"
                           y3="6.16944"
                           yFract="0.69796097"
                           z3="2.6778"
                           zFract="0.32361972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74393"
                           xFract="0.19729426"
                           y3="7.45445"
                           yFract="0.8433367"
                           z3="4.16058"
                           zFract="0.50281788"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16112"
                           xFract="0.01822782"
                           y3="5.88109"
                           yFract="0.66533936"
                           z3="5.50429"
                           zFract="0.66520905"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71421"
                           xFract="0.19393197"
                           y3="7.21074"
                           yFract="0.8157653"
                           z3="6.99415"
                           zFract="0.84526285"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0755"
                           xFract="0.34793741"
                           y3="0.41005"
                           yFract="0.04638977"
                           z3="8.26311"
                           zFract="0.99862026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6822"
                           xFract="0.52970656"
                           y3="1.61082"
                           yFract="0.18223526"
                           z3="1.48007"
                           zFract="0.17887065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95964"
                           xFract="0.33482994"
                           y3="0.14581"
                           yFract="0.01649577"
                           z3="2.31942"
                           zFract="0.28030848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15078"
                           xFract="0.46958597"
                           y3="1.47841"
                           yFract="0.16725545"
                           z3="4.13502"
                           zFract="0.49972889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.73975"
                           xFract="0.30995335"
                           y3="0.15595"
                           yFract="0.01764293"
                           z3="5.85942"
                           zFract="0.70812751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38029"
                           xFract="0.49555089"
                           y3="1.6925"
                           yFract="0.19147588"
                           z3="6.81574"
                           zFract="0.8237015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13968"
                           xFract="0.35519822"
                           y3="3.12116"
                           yFract="0.35310302"
                           z3="0.26348"
                           zFract="0.0318423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55106"
                           xFract="0.51487044"
                           y3="4.49324"
                           yFract="0.50832914"
                           z3="1.51364"
                           zFract="0.18292768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03998"
                           xFract="0.34391896"
                           y3="2.88074"
                           yFract="0.32590382"
                           z3="2.66109"
                           zFract="0.32160027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55923"
                           xFract="0.51579472"
                           y3="4.22538"
                           yFract="0.47802561"
                           z3="4.33083"
                           zFract="0.52339308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60379"
                           xFract="0.29457192"
                           y3="3.03328"
                           yFract="0.34316098"
                           z3="5.5804"
                           zFract="0.67440716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37282"
                           xFract="0.49470579"
                           y3="4.18268"
                           yFract="0.47319488"
                           z3="6.88908"
                           zFract="0.83256484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.2179"
                           xFract="0.3640474"
                           y3="5.87476"
                           yFract="0.66462324"
                           z3="0.00369"
                           zFract="0.00044595"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60344"
                           xFract="0.52079629"
                           y3="7.24991"
                           yFract="0.82019668"
                           z3="1.3273"
                           zFract="0.16040797"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03288"
                           xFract="0.34311572"
                           y3="5.96373"
                           yFract="0.67468859"
                           z3="2.55621"
                           zFract="0.30892522"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.09257"
                           xFract="0.46300055"
                           y3="7.47206"
                           yFract="0.84532895"
                           z3="4.29086"
                           zFract="0.51856259"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96978"
                           xFract="0.3359771"
                           y3="5.66882"
                           yFract="0.64132484"
                           z3="5.57353"
                           zFract="0.6735769"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30383"
                           xFract="0.48690082"
                           y3="7.47331"
                           yFract="0.84547037"
                           z3="6.85466"
                           zFract="0.82840509"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90458"
                           xFract="0.66799683"
                           y3="0.01161"
                           yFract="0.00131346"
                           z3="8.10776"
                           zFract="0.97984577"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25544"
                           xFract="0.8208223"
                           y3="1.36695"
                           yFract="0.15464576"
                           z3="1.4452"
                           zFract="0.17465652"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77221"
                           xFract="0.65302155"
                           y3="8.82885"
                           yFract="0.99882529"
                           z3="2.96331"
                           zFract="0.35812441"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50298"
                           xFract="0.84882699"
                           y3="1.26238"
                           yFract="0.14281555"
                           z3="4.3451"
                           zFract="0.52511765"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86538"
                           xFract="0.66356206"
                           y3="0.01323"
                           yFract="0.00149674"
                           z3="5.49161"
                           zFract="0.66367663"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4062"
                           xFract="0.83787808"
                           y3="1.5407"
                           yFract="0.17430244"
                           z3="6.79696"
                           zFract="0.82143188"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11062"
                           xFract="0.69130655"
                           y3="2.96482"
                           yFract="0.33541596"
                           z3="0.08075"
                           zFract="0.00975887"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.24545"
                           xFract="0.81969211"
                           y3="4.67203"
                           yFract="0.52855601"
                           z3="1.62504"
                           zFract="0.19639069"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01926"
                           xFract="0.68097081"
                           y3="2.84845"
                           yFract="0.32225079"
                           z3="2.97377"
                           zFract="0.35938853"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4739"
                           xFract="0.84553712"
                           y3="4.52539"
                           yFract="0.51196634"
                           z3="4.10459"
                           zFract="0.49605133"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97829"
                           xFract="0.67633579"
                           y3="2.81268"
                           yFract="0.31820406"
                           z3="5.49548"
                           zFract="0.66414433"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51725"
                           xFract="0.85044139"
                           y3="4.45974"
                           yFract="0.50453922"
                           z3="6.51305"
                           zFract="0.78712055"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02864"
                           xFract="0.68203199"
                           y3="5.67659"
                           yFract="0.64220387"
                           z3="8.15085"
                           zFract="0.98505332"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05869"
                           xFract="0.79856359"
                           y3="7.3389"
                           yFract="0.8302643"
                           z3="1.23433"
                           zFract="0.14917228"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63968"
                           xFract="0.63802817"
                           y3="6.07919"
                           yFract="0.68775081"
                           z3="3.03155"
                           zFract="0.36637141"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35212"
                           xFract="0.8317599"
                           y3="7.08551"
                           yFract="0.80159779"
                           z3="4.08609"
                           zFract="0.49381556"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75221"
                           xFract="0.65075891"
                           y3="5.87306"
                           yFract="0.66443091"
                           z3="5.53988"
                           zFract="0.6695102"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35686"
                           xFract="0.83229615"
                           y3="7.17754"
                           yFract="0.81200932"
                           z3="6.73493"
                           zFract="0.81393538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;s7;;s8s10s14;s5s15;s10s12s16;s5s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s8s20;s25;s4s8s10s20s22s25s26;s27;s6s10s11s12s22s24s28;s24s28s29;s8s14s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s29s30s34;s18s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s13s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32s39;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53209"
                           xFract="0.96525225"
                           y3="8.75463"
                           yFract="0.99042864"
                           z3="8.25443"
                           zFract="0.99757126"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13044"
                           xFract="0.12788892"
                           y3="1.49418"
                           yFract="0.16903954"
                           z3="1.18906"
                           zFract="0.14370127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74761"
                           xFract="0.98963445"
                           y3="8.54556"
                           yFract="0.96677613"
                           z3="2.75267"
                           zFract="0.33266797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46705"
                           xFract="0.16597027"
                           y3="1.27657"
                           yFract="0.14442089"
                           z3="3.89241"
                           zFract="0.47040878"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09847"
                           xFract="0.01114011"
                           y3="8.5656"
                           yFract="0.9690433"
                           z3="5.57681"
                           zFract="0.67397329"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35355"
                           xFract="0.15312979"
                           y3="1.5817"
                           yFract="0.17894085"
                           z3="7.08896"
                           zFract="0.85672091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52506"
                           xFract="0.96445693"
                           y3="3.20234"
                           yFract="0.36228707"
                           z3="0.28264"
                           zFract="0.03415785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58088"
                           xFract="0.17884809"
                           y3="4.47971"
                           yFract="0.50679847"
                           z3="1.30455"
                           zFract="0.15765856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82613"
                           xFract="0.99851757"
                           y3="3.25375"
                           yFract="0.36810318"
                           z3="2.74157"
                           zFract="0.3313265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49919"
                           xFract="0.16960634"
                           y3="4.5282"
                           yFract="0.51228424"
                           z3="3.78273"
                           zFract="0.45715364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22943"
                           xFract="0.02595587"
                           y3="2.85179"
                           yFract="0.32262865"
                           z3="5.44773"
                           zFract="0.65837361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38207"
                           xFract="0.15635632"
                           y3="4.20354"
                           yFract="0.47555481"
                           z3="6.99653"
                           zFract="0.84555048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75862"
                           xFract="0.99088003"
                           y3="5.81893"
                           yFract="0.65830708"
                           z3="0.05996"
                           zFract="0.00724634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60223"
                           xFract="0.18126345"
                           y3="7.32618"
                           yFract="0.82882526"
                           z3="1.11704"
                           zFract="0.13499745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02439"
                           xFract="0.00275929"
                           y3="6.1747"
                           yFract="0.69855605"
                           z3="2.68249"
                           zFract="0.32418652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74262"
                           xFract="0.19714605"
                           y3="7.45925"
                           yFract="0.84387973"
                           z3="4.16369"
                           zFract="0.50319374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15128"
                           xFract="0.01711461"
                           y3="5.88302"
                           yFract="0.66555771"
                           z3="5.50351"
                           zFract="0.66511478"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72196"
                           xFract="0.19480875"
                           y3="7.21204"
                           yFract="0.81591238"
                           z3="6.97501"
                           zFract="0.84294973"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07263"
                           xFract="0.34761272"
                           y3="0.40837"
                           yFract="0.04619971"
                           z3="8.25622"
                           zFract="0.99778759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6739"
                           xFract="0.52876757"
                           y3="1.60882"
                           yFract="0.18200899"
                           z3="1.49368"
                           zFract="0.18051546"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96794"
                           xFract="0.33576893"
                           y3="0.13547"
                           yFract="0.01532599"
                           z3="2.32903"
                           zFract="0.28146988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1614"
                           xFract="0.47078743"
                           y3="1.49011"
                           yFract="0.1685791"
                           z3="4.13354"
                           zFract="0.49955002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.72974"
                           xFract="0.30882089"
                           y3="0.16372"
                           yFract="0.01852197"
                           z3="5.86377"
                           zFract="0.70865322"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38299"
                           xFract="0.49585634"
                           y3="1.70297"
                           yFract="0.19266037"
                           z3="6.80392"
                           zFract="0.82227301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12571"
                           xFract="0.35361777"
                           y3="3.14552"
                           yFract="0.35585891"
                           z3="0.2604"
                           zFract="0.03147008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55531"
                           xFract="0.51535125"
                           y3="4.48053"
                           yFract="0.50689124"
                           z3="1.53519"
                           zFract="0.18553206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02234"
                           xFract="0.34192331"
                           y3="2.88189"
                           yFract="0.32603393"
                           z3="2.64572"
                           zFract="0.31974276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55702"
                           xFract="0.5155447"
                           y3="4.22617"
                           yFract="0.47811499"
                           z3="4.33915"
                           zFract="0.52439858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.57699"
                           xFract="0.29153998"
                           y3="3.02301"
                           yFract="0.34199911"
                           z3="5.5916"
                           zFract="0.67576071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3712"
                           xFract="0.49452252"
                           y3="4.1764"
                           yFract="0.47248441"
                           z3="6.8813"
                           zFract="0.83162461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.21316"
                           xFract="0.36351116"
                           y3="5.86056"
                           yFract="0.66301676"
                           z3="0.00486"
                           zFract="0.00058734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6111"
                           xFract="0.52166288"
                           y3="7.24016"
                           yFract="0.81909365"
                           z3="1.3251"
                           zFract="0.16014209"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03444"
                           xFract="0.34329221"
                           y3="5.9692"
                           yFract="0.67530742"
                           z3="2.54483"
                           zFract="0.30754992"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08858"
                           xFract="0.46254916"
                           y3="7.47736"
                           yFract="0.84592855"
                           z3="4.28614"
                           zFract="0.51799217"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97014"
                           xFract="0.33601782"
                           y3="5.67656"
                           yFract="0.64220048"
                           z3="5.56631"
                           zFract="0.67270434"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31293"
                           xFract="0.48793032"
                           y3="7.46676"
                           yFract="0.84472935"
                           z3="6.8398"
                           zFract="0.82660921"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89665"
                           xFract="0.6670997"
                           y3="0.00512"
                           yFract="0.00057924"
                           z3="8.10844"
                           zFract="0.97992795"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26487"
                           xFract="0.82188914"
                           y3="1.35252"
                           yFract="0.15301327"
                           z3="1.45418"
                           zFract="0.17574177"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76888"
                           xFract="0.65264482"
                           y3="8.83565"
                           yFract="0.99959459"
                           z3="2.97105"
                           zFract="0.35905981"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.5048"
                           xFract="0.84903289"
                           y3="1.27323"
                           yFract="0.14404303"
                           z3="4.33792"
                           zFract="0.52424993"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87563"
                           xFract="0.66472166"
                           y3="0.00869"
                           yFract="0.00098312"
                           z3="5.49076"
                           zFract="0.66357391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40533"
                           xFract="0.83777966"
                           y3="1.53476"
                           yFract="0.17363044"
                           z3="6.79248"
                           zFract="0.82089046"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11386"
                           xFract="0.6916731"
                           y3="2.96112"
                           yFract="0.33499737"
                           z3="0.09457"
                           zFract="0.01142905"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.25697"
                           xFract="0.8209954"
                           y3="4.67148"
                           yFract="0.52849379"
                           z3="1.63581"
                           zFract="0.19769227"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01698"
                           xFract="0.68071287"
                           y3="2.83714"
                           yFract="0.32097127"
                           z3="2.98284"
                           zFract="0.36048467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47761"
                           xFract="0.84595684"
                           y3="4.52682"
                           yFract="0.51212812"
                           z3="4.10844"
                           zFract="0.49651662"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98135"
                           xFract="0.67668198"
                           y3="2.80192"
                           yFract="0.31698676"
                           z3="5.49743"
                           zFract="0.66438"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52418"
                           xFract="0.85122539"
                           y3="4.46109"
                           yFract="0.50469195"
                           z3="6.50592"
                           zFract="0.78625887"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0438"
                           xFract="0.68374707"
                           y3="5.68521"
                           yFract="0.64317907"
                           z3="8.14035"
                           zFract="0.98378437"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05006"
                           xFract="0.79758726"
                           y3="7.34594"
                           yFract="0.83106075"
                           z3="1.23658"
                           zFract="0.1494442"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64523"
                           xFract="0.63865606"
                           y3="6.07599"
                           yFract="0.68738879"
                           z3="3.03826"
                           zFract="0.36718233"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34791"
                           xFract="0.83128362"
                           y3="7.08487"
                           yFract="0.80152538"
                           z3="4.10122"
                           zFract="0.49564406"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74997"
                           xFract="0.6505055"
                           y3="5.86351"
                           yFract="0.6633505"
                           z3="5.5397"
                           zFract="0.66948845"/>
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                           id="a54"
                           x3="7.35428"
                           xFract="0.83200427"
                           y3="7.16936"
                           yFract="0.8110839"
                           z3="6.72668"
                           zFract="0.81293834"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;s7;;s8s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s21;s4s6s19s22;s19s22s23;s8s20;s25;s4s8s10s20s22s25s26;s27;s4s6s10s11s12s22s24s28;s24s28s29;s8s14s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s29s30s34;s18s34s35;s24;s7s20;s32s34;;s22s24s37s40;s37s40s41;s7s20s26s38;s7s9s13s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32s39;s26s28s32s33s34s44s46s50;s3s39s46s51;s28s30s34s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53607"
                           xFract="0.96570251"
                           y3="8.74775"
                           yFract="0.98965029"
                           z3="8.25848"
                           zFract="0.99806071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13942"
                           xFract="0.12890484"
                           y3="1.50447"
                           yFract="0.17020367"
                           z3="1.1923"
                           zFract="0.14409283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75856"
                           xFract="0.99087325"
                           y3="8.5488"
                           yFract="0.96714268"
                           z3="2.74235"
                           zFract="0.33142077"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46663"
                           xFract="0.16592276"
                           y3="1.27997"
                           yFract="0.14480554"
                           z3="3.89741"
                           zFract="0.47101304"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09436"
                           xFract="0.01067513"
                           y3="8.55797"
                           yFract="0.9681801"
                           z3="5.56722"
                           zFract="0.67281432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35998"
                           xFract="0.15385723"
                           y3="1.57246"
                           yFract="0.17789552"
                           z3="7.09437"
                           zFract="0.85737472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.53639"
                           xFract="0.96573871"
                           y3="3.20269"
                           yFract="0.36232667"
                           z3="0.29317"
                           zFract="0.03543043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57962"
                           xFract="0.17870554"
                           y3="4.4748"
                           yFract="0.50624299"
                           z3="1.30606"
                           zFract="0.15784105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83131"
                           xFract="0.9991036"
                           y3="3.2474"
                           yFract="0.3673848"
                           z3="2.73157"
                           zFract="0.33011798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48814"
                           xFract="0.16835623"
                           y3="4.5464"
                           yFract="0.51434324"
                           z3="3.77276"
                           zFract="0.45594874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22877"
                           xFract="0.0258812"
                           y3="2.84854"
                           yFract="0.32226097"
                           z3="5.4506"
                           zFract="0.65872046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38615"
                           xFract="0.1568179"
                           y3="4.21689"
                           yFract="0.47706512"
                           z3="6.97985"
                           zFract="0.84353465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74939"
                           xFract="0.98983583"
                           y3="5.82438"
                           yFract="0.65892365"
                           z3="0.07511"
                           zFract="0.00907726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59686"
                           xFract="0.18065594"
                           y3="7.34251"
                           yFract="0.8306727"
                           z3="1.11459"
                           zFract="0.13470136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01758"
                           xFract="0.00198886"
                           y3="6.17869"
                           yFract="0.69900744"
                           z3="2.68636"
                           zFract="0.32465422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74045"
                           xFract="0.19690056"
                           y3="7.46366"
                           yFract="0.84437864"
                           z3="4.16629"
                           zFract="0.50350795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14325"
                           xFract="0.01620616"
                           y3="5.88563"
                           yFract="0.66585298"
                           z3="5.50204"
                           zFract="0.66493713"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72847"
                           xFract="0.19554524"
                           y3="7.21338"
                           yFract="0.81606397"
                           z3="6.95608"
                           zFract="0.84066198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06984"
                           xFract="0.34729708"
                           y3="0.40538"
                           yFract="0.04586144"
                           z3="8.24988"
                           zFract="0.99702138"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66569"
                           xFract="0.52783875"
                           y3="1.60622"
                           yFract="0.18171485"
                           z3="1.50629"
                           zFract="0.18203942"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97621"
                           xFract="0.33670453"
                           y3="0.12443"
                           yFract="0.01407701"
                           z3="2.33997"
                           zFract="0.28279201"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17238"
                           xFract="0.47202962"
                           y3="1.50131"
                           yFract="0.16984617"
                           z3="4.13309"
                           zFract="0.49949564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.72024"
                           xFract="0.30774614"
                           y3="0.1719"
                           yFract="0.01944739"
                           z3="5.86611"
                           zFract="0.70893602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38609"
                           xFract="0.49620705"
                           y3="1.71316"
                           yFract="0.19381319"
                           z3="6.79238"
                           zFract="0.82087837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11109"
                           xFract="0.35196378"
                           y3="3.16774"
                           yFract="0.3583727"
                           z3="0.25606"
                           zFract="0.03094558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.56097"
                           xFract="0.51599157"
                           y3="4.46734"
                           yFract="0.50539903"
                           z3="1.55682"
                           zFract="0.18814611"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0035"
                           xFract="0.33979191"
                           y3="2.88355"
                           yFract="0.32622172"
                           z3="2.63096"
                           zFract="0.31795897"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55315"
                           xFract="0.51510688"
                           y3="4.2270"
                           yFract="0.47820889"
                           z3="4.34617"
                           zFract="0.52524696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.55273"
                           xFract="0.2887954"
                           y3="3.01154"
                           yFract="0.34070149"
                           z3="5.6004"
                           zFract="0.67682421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37073"
                           xFract="0.49446935"
                           y3="4.17079"
                           yFract="0.47184974"
                           z3="6.87319"
                           zFract="0.83064449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20802"
                           xFract="0.36292966"
                           y3="5.84527"
                           yFract="0.66128698"
                           z3="0.00547"
                           zFract="0.00066107"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61835"
                           xFract="0.52248309"
                           y3="7.23211"
                           yFract="0.81818293"
                           z3="1.3219"
                           zFract="0.15975536"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0357"
                           xFract="0.34343476"
                           y3="5.97486"
                           yFract="0.67594775"
                           z3="2.53498"
                           zFract="0.30635952"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08541"
                           xFract="0.46219053"
                           y3="7.48322"
                           yFract="0.84659151"
                           z3="4.2814"
                           zFract="0.51741932"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97016"
                           xFract="0.33602009"
                           y3="5.68421"
                           yFract="0.64306594"
                           z3="5.55882"
                           zFract="0.67179915"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32244"
                           xFract="0.4890062"
                           y3="7.45988"
                           yFract="0.84395101"
                           z3="6.82529"
                           zFract="0.82485564"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88825"
                           xFract="0.66614939"
                           y3="8.83865"
                           yFract="0.99993399"
                           z3="8.10877"
                           zFract="0.97996784"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27493"
                           xFract="0.82302725"
                           y3="1.33795"
                           yFract="0.15136493"
                           z3="1.46383"
                           zFract="0.176908"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76596"
                           xFract="0.65231448"
                           y3="0.00272"
                           yFract="0.00030772"
                           z3="2.97853"
                           zFract="0.35996379"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50734"
                           xFract="0.84932025"
                           y3="1.28451"
                           yFract="0.14531916"
                           z3="4.32921"
                           zFract="0.5231973"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88543"
                           xFract="0.66583036"
                           y3="0.00384"
                           yFract="0.00043443"
                           z3="5.49023"
                           zFract="0.66350986"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40546"
                           xFract="0.83779436"
                           y3="1.52835"
                           yFract="0.17290526"
                           z3="6.78896"
                           zFract="0.82046506"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11629"
                           xFract="0.69194801"
                           y3="2.95829"
                           yFract="0.33467721"
                           z3="0.10761"
                           zFract="0.01300497"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26743"
                           xFract="0.82217876"
                           y3="4.67105"
                           yFract="0.52844514"
                           z3="1.64691"
                           zFract="0.19903374"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01529"
                           xFract="0.68052168"
                           y3="2.82617"
                           yFract="0.31973021"
                           z3="2.99182"
                           zFract="0.36156993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48041"
                           xFract="0.8462736"
                           y3="4.52856"
                           yFract="0.51232497"
                           z3="4.11275"
                           zFract="0.49703749"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98474"
                           xFract="0.67706549"
                           y3="2.7917"
                           yFract="0.31583055"
                           z3="5.49889"
                           zFract="0.66455644"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53036"
                           xFract="0.85192455"
                           y3="4.46137"
                           yFract="0.50472363"
                           z3="6.50079"
                           zFract="0.7856389"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05771"
                           xFract="0.68532074"
                           y3="5.6936"
                           yFract="0.64412825"
                           z3="8.12908"
                           zFract="0.98242236"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.04236"
                           xFract="0.79671614"
                           y3="7.35268"
                           yFract="0.83182326"
                           z3="1.24022"
                           zFract="0.1498841"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65052"
                           xFract="0.63925452"
                           y3="6.07161"
                           yFract="0.68689327"
                           z3="3.04466"
                           zFract="0.36795579"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34364"
                           xFract="0.83080054"
                           y3="7.0863"
                           yFract="0.80168716"
                           z3="4.1181"
                           zFract="0.49768406"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74723"
                           xFract="0.65019552"
                           y3="5.85423"
                           yFract="0.66230064"
                           z3="5.5397"
                           zFract="0.66948845"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35145"
                           xFract="0.8316841"
                           y3="7.16181"
                           yFract="0.81022976"
                           z3="6.71911"
                           zFract="0.81202349"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6;s6s11;s7;;s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s4s8s10s20s22s25s26;s27;s4s6s10s11s12s22s24s28;s24s28s29;s8s14s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s30s34;s18s34s35;s1s36;s7s20;s20s22s38;s39;s22s24s39s40;s40s41;s7s20s26s38;s7s9s13s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s33s34s44s46s50;s3s46s51;s28s30s34s36s46s48s49s51s52;s1s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54123"
                           xFract="0.96628627"
                           y3="8.74037"
                           yFract="0.98881538"
                           z3="8.26195"
                           zFract="0.99848007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14892"
                           xFract="0.1299796"
                           y3="1.51459"
                           yFract="0.17134857"
                           z3="1.19705"
                           zFract="0.14466689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76971"
                           xFract="0.99213467"
                           y3="8.55309"
                           yFract="0.96762802"
                           z3="2.7316"
                           zFract="0.3301216"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46598"
                           xFract="0.16584922"
                           y3="1.28375"
                           yFract="0.14523318"
                           z3="3.90274"
                           zFract="0.47165719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09042"
                           xFract="0.01022939"
                           y3="8.55116"
                           yFract="0.96740967"
                           z3="5.55775"
                           zFract="0.67166984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36499"
                           xFract="0.15442402"
                           y3="1.56349"
                           yFract="0.17688072"
                           z3="7.10036"
                           zFract="0.85809863"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.54804"
                           xFract="0.9670567"
                           y3="3.20261"
                           yFract="0.36231761"
                           z3="0.30221"
                           zFract="0.03652293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57731"
                           xFract="0.17844421"
                           y3="4.47072"
                           yFract="0.50578141"
                           z3="1.30788"
                           zFract="0.158061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8361"
                           xFract="0.9996455"
                           y3="3.23816"
                           yFract="0.36633946"
                           z3="2.7212"
                           zFract="0.32886473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47822"
                           xFract="0.16723396"
                           y3="4.56514"
                           yFract="0.51646333"
                           z3="3.76481"
                           zFract="0.45498796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22646"
                           xFract="0.02561987"
                           y3="2.84546"
                           yFract="0.32191253"
                           z3="5.45196"
                           zFract="0.65888482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38939"
                           xFract="0.15718444"
                           y3="4.23265"
                           yFract="0.47884808"
                           z3="6.96539"
                           zFract="0.84178712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74024"
                           xFract="0.98880067"
                           y3="5.83022"
                           yFract="0.65958434"
                           z3="0.08959"
                           zFract="0.01082721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59106"
                           xFract="0.17999977"
                           y3="7.35952"
                           yFract="0.83259708"
                           z3="1.11242"
                           zFract="0.13443911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01207"
                           xFract="0.0013655"
                           y3="6.18153"
                           yFract="0.69932874"
                           z3="2.68941"
                           zFract="0.32502282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73745"
                           xFract="0.19656116"
                           y3="7.46765"
                           yFract="0.84483004"
                           z3="4.16831"
                           zFract="0.50375208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13718"
                           xFract="0.01551945"
                           y3="5.88894"
                           yFract="0.66622745"
                           z3="5.49985"
                           zFract="0.66467246"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73374"
                           xFract="0.19614144"
                           y3="7.21468"
                           yFract="0.81621104"
                           z3="6.93754"
                           zFract="0.83842137"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06729"
                           xFract="0.3470086"
                           y3="0.40111"
                           yFract="0.04537837"
                           z3="8.24421"
                           zFract="0.99633614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65754"
                           xFract="0.52691673"
                           y3="1.6031"
                           yFract="0.18136188"
                           z3="1.51778"
                           zFract="0.18342801"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98443"
                           xFract="0.33763448"
                           y3="0.11272"
                           yFract="0.01275224"
                           z3="2.35216"
                           zFract="0.2842652"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18357"
                           xFract="0.47329556"
                           y3="1.51207"
                           yFract="0.17106348"
                           z3="4.13363"
                           zFract="0.4995609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71144"
                           xFract="0.30675058"
                           y3="0.18047"
                           yFract="0.02041693"
                           z3="5.86633"
                           zFract="0.70896261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38944"
                           xFract="0.49658604"
                           y3="1.72291"
                           yFract="0.19491622"
                           z3="6.78126"
                           zFract="0.81953449"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09604"
                           xFract="0.35026114"
                           y3="3.18767"
                           yFract="0.36062742"
                           z3="0.25038"
                           zFract="0.03025913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.56805"
                           xFract="0.51679255"
                           y3="4.45374"
                           yFract="0.50386043"
                           z3="1.57843"
                           zFract="0.19075774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9835"
                           xFract="0.33752927"
                           y3="2.88562"
                           yFract="0.32645591"
                           z3="2.61703"
                           zFract="0.31627549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54763"
                           xFract="0.51448239"
                           y3="4.22775"
                           yFract="0.47829373"
                           z3="4.35183"
                           zFract="0.52593099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.53138"
                           xFract="0.28638004"
                           y3="2.99883"
                           yFract="0.33926358"
                           z3="5.60661"
                           zFract="0.67757471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37141"
                           xFract="0.49454627"
                           y3="4.16591"
                           yFract="0.47129765"
                           z3="6.86478"
                           zFract="0.82962812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20251"
                           xFract="0.3623063"
                           y3="5.82907"
                           yFract="0.65945424"
                           z3="0.00551"
                           zFract="0.0006659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62515"
                           xFract="0.52325238"
                           y3="7.22569"
                           yFract="0.81745663"
                           z3="1.3177"
                           zFract="0.15924778"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03661"
                           xFract="0.34353771"
                           y3="5.98071"
                           yFract="0.67660957"
                           z3="2.52667"
                           zFract="0.30535523"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.0831"
                           xFract="0.46192919"
                           y3="7.48963"
                           yFract="0.84731668"
                           z3="4.27664"
                           zFract="0.51684406"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96987"
                           xFract="0.33598728"
                           y3="5.69171"
                           yFract="0.64391443"
                           z3="5.55103"
                           zFract="0.67085771"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33223"
                           xFract="0.49011376"
                           y3="7.45268"
                           yFract="0.84313646"
                           z3="6.81122"
                           zFract="0.82315524"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87939"
                           xFract="0.66514704"
                           y3="8.83382"
                           yFract="0.99938756"
                           z3="8.10871"
                           zFract="0.97996058"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28553"
                           xFract="0.82422644"
                           y3="1.32333"
                           yFract="0.14971094"
                           z3="1.47409"
                           zFract="0.17814795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76349"
                           xFract="0.65203504"
                           y3="0.00846"
                           yFract="0.0009571"
                           z3="2.98572"
                           zFract="0.36083272"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51064"
                           xFract="0.84969358"
                           y3="1.29612"
                           yFract="0.14663262"
                           z3="4.31899"
                           zFract="0.52196218"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89477"
                           xFract="0.66688701"
                           y3="8.83796"
                           yFract="0.99985593"
                           z3="5.49001"
                           zFract="0.66348327"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40662"
                           xFract="0.8379256"
                           y3="1.52145"
                           yFract="0.17212465"
                           z3="6.78653"
                           zFract="0.82017138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11797"
                           xFract="0.69213807"
                           y3="2.95629"
                           yFract="0.33445095"
                           z3="0.11988"
                           zFract="0.01448784"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27666"
                           xFract="0.82322296"
                           y3="4.67074"
                           yFract="0.52841007"
                           z3="1.65825"
                           zFract="0.20040421"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01424"
                           xFract="0.68040289"
                           y3="2.81561"
                           yFract="0.31853554"
                           z3="3.00068"
                           zFract="0.36264068"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48236"
                           xFract="0.84649421"
                           y3="4.53047"
                           yFract="0.51254105"
                           z3="4.11738"
                           zFract="0.49759704"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98851"
                           xFract="0.677492"
                           y3="2.7822"
                           yFract="0.3147558"
                           z3="5.49978"
                           zFract="0.664664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53577"
                           xFract="0.85253659"
                           y3="4.46049"
                           yFract="0.50462407"
                           z3="6.49776"
                           zFract="0.78527271"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07032"
                           xFract="0.68674733"
                           y3="5.70158"
                           yFract="0.64503104"
                           z3="8.11721"
                           zFract="0.98098783"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.03566"
                           xFract="0.79595816"
                           y3="7.35912"
                           yFract="0.83255183"
                           z3="1.2453"
                           zFract="0.15049803"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65554"
                           xFract="0.63982245"
                           y3="6.06611"
                           yFract="0.68627104"
                           z3="3.05072"
                           zFract="0.36868816"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33935"
                           xFract="0.83031521"
                           y3="7.08984"
                           yFract="0.80208765"
                           z3="4.13655"
                           zFract="0.49991379"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74399"
                           xFract="0.64982897"
                           y3="5.84523"
                           yFract="0.66128245"
                           z3="5.53988"
                           zFract="0.6695102"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34842"
                           xFract="0.83134131"
                           y3="7.15499"
                           yFract="0.8094582"
                           z3="6.71229"
                           zFract="0.81119927"/>
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                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6;s6s11;s7;;s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s4s8s10s20s22s25s26;;s4s6s10s11s12s22s24s28;s24s28s29;s8s14s25s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s30s34;s18s34s35;s1s36;s7s20;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s9s13s43;s20s22s26s28s38s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s33s34s44s46s50;s3s41s46s51;s28s30s34s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54754"
                           xFract="0.96700014"
                           y3="8.73251"
                           yFract="0.98792616"
                           z3="8.2648"
                           zFract="0.9988245"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15898"
                           xFract="0.1311177"
                           y3="1.5244"
                           yFract="0.17245839"
                           z3="1.20327"
                           zFract="0.14541859"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78102"
                           xFract="0.99341419"
                           y3="8.55836"
                           yFract="0.96822422"
                           z3="2.7205"
                           zFract="0.32878014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46511"
                           xFract="0.1657508"
                           y3="1.28787"
                           yFract="0.14569928"
                           z3="3.90835"
                           zFract="0.47233517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0866"
                           xFract="0.00979723"
                           y3="8.54524"
                           yFract="0.96673993"
                           z3="5.54847"
                           zFract="0.67054832"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36837"
                           xFract="0.15480641"
                           y3="1.5549"
                           yFract="0.17590892"
                           z3="7.10698"
                           zFract="0.85889867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.55989"
                           xFract="0.96839732"
                           y3="3.20212"
                           yFract="0.36226218"
                           z3="0.3096"
                           zFract="0.03741604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57382"
                           xFract="0.17804937"
                           y3="4.46767"
                           yFract="0.50543636"
                           z3="1.31005"
                           zFract="0.15832326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00126"
                           xFract="0.00014255"
                           y3="3.22608"
                           yFract="0.36497282"
                           z3="2.71072"
                           zFract="0.32759819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46942"
                           xFract="0.1662384"
                           y3="4.58432"
                           yFract="0.5186332"
                           z3="3.75891"
                           zFract="0.45427493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22242"
                           xFract="0.02516282"
                           y3="2.84252"
                           yFract="0.32157992"
                           z3="5.45187"
                           zFract="0.65887394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39163"
                           xFract="0.15743786"
                           y3="4.25091"
                           yFract="0.48091387"
                           z3="6.95323"
                           zFract="0.84031755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73123"
                           xFract="0.98778135"
                           y3="5.83646"
                           yFract="0.66029028"
                           z3="0.10333"
                           zFract="0.01248772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58491"
                           xFract="0.17930401"
                           y3="7.37711"
                           yFract="0.83458707"
                           z3="1.11047"
                           zFract="0.13420345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00781"
                           xFract="0.00088356"
                           y3="6.18337"
                           yFract="0.6995369"
                           z3="2.69167"
                           zFract="0.32529595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73366"
                           xFract="0.19613239"
                           y3="7.47118"
                           yFract="0.8452294"
                           z3="4.16973"
                           zFract="0.50392369"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13315"
                           xFract="0.01506352"
                           y3="5.89299"
                           yFract="0.66668564"
                           z3="5.49692"
                           zFract="0.66431836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73775"
                           xFract="0.1965951"
                           y3="7.21589"
                           yFract="0.81634793"
                           z3="6.91958"
                           zFract="0.83625085"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06511"
                           xFract="0.34676197"
                           y3="0.39554"
                           yFract="0.04474822"
                           z3="8.23931"
                           zFract="0.99574396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.64945"
                           xFract="0.52600149"
                           y3="1.59951"
                           yFract="0.18095574"
                           z3="1.52802"
                           zFract="0.18466555"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99256"
                           xFract="0.33855424"
                           y3="0.10038"
                           yFract="0.01135619"
                           z3="2.36554"
                           zFract="0.28588221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19479"
                           xFract="0.4745649"
                           y3="1.52243"
                           yFract="0.17223552"
                           z3="4.13515"
                           zFract="0.4997446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.7035"
                           xFract="0.30585231"
                           y3="0.18938"
                           yFract="0.02142493"
                           z3="5.86434"
                           zFract="0.70872211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39293"
                           xFract="0.49698088"
                           y3="1.73208"
                           yFract="0.19595364"
                           z3="6.77071"
                           zFract="0.81825949"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08079"
                           xFract="0.34853588"
                           y3="3.20521"
                           yFract="0.36261176"
                           z3="0.24328"
                           zFract="0.02940108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.57652"
                           xFract="0.51775078"
                           y3="4.43976"
                           yFract="0.50227885"
                           z3="1.59993"
                           zFract="0.19335607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96241"
                           xFract="0.33514331"
                           y3="2.88797"
                           yFract="0.32672177"
                           z3="2.60407"
                           zFract="0.31470924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54046"
                           xFract="0.51367124"
                           y3="4.22828"
                           yFract="0.47835369"
                           z3="4.35608"
                           zFract="0.52644461"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.51318"
                           xFract="0.28432103"
                           y3="2.98488"
                           yFract="0.33768539"
                           z3="5.6101"
                           zFract="0.67799648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37321"
                           xFract="0.49474991"
                           y3="4.16179"
                           yFract="0.47083155"
                           z3="6.85608"
                           zFract="0.8285767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.19668"
                           xFract="0.36164674"
                           y3="5.81212"
                           yFract="0.65753665"
                           z3="0.00496"
                           zFract="0.00059943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63144"
                           xFract="0.52396398"
                           y3="7.22084"
                           yFract="0.81690794"
                           z3="1.3125"
                           zFract="0.15861934"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03715"
                           xFract="0.3435988"
                           y3="5.98678"
                           yFract="0.67729628"
                           z3="2.5199"
                           zFract="0.30453706"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08168"
                           xFract="0.46176855"
                           y3="7.49657"
                           yFract="0.84810182"
                           z3="4.27186"
                           zFract="0.51626639"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96932"
                           xFract="0.33592506"
                           y3="5.69895"
                           yFract="0.64473351"
                           z3="5.54292"
                           zFract="0.66987759"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34219"
                           xFract="0.49124056"
                           y3="7.44517"
                           yFract="0.84228683"
                           z3="6.79764"
                           zFract="0.82151406"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8701"
                           xFract="0.66409604"
                           y3="8.82994"
                           yFract="0.99894861"
                           z3="8.10827"
                           zFract="0.97990741"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29658"
                           xFract="0.82547655"
                           y3="1.30876"
                           yFract="0.14806261"
                           z3="1.48488"
                           zFract="0.17945196"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76147"
                           xFract="0.65180652"
                           y3="0.01358"
                           yFract="0.00153633"
                           z3="2.99259"
                           zFract="0.36166298"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51475"
                           xFract="0.85015856"
                           y3="1.30797"
                           yFract="0.14797324"
                           z3="4.3073"
                           zFract="0.52054941"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90367"
                           xFract="0.66789388"
                           y3="8.83266"
                           yFract="0.99925633"
                           z3="5.49007"
                           zFract="0.66349052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40883"
                           xFract="0.83817562"
                           y3="1.51404"
                           yFract="0.17128635"
                           z3="6.78523"
                           zFract="0.82001428"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11896"
                           xFract="0.69225007"
                           y3="2.95505"
                           yFract="0.33431066"
                           z3="0.13141"
                           zFract="0.01588127"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28453"
                           xFract="0.82411331"
                           y3="4.67056"
                           yFract="0.52838971"
                           z3="1.6697"
                           zFract="0.20178798"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01389"
                           xFract="0.68036329"
                           y3="2.80554"
                           yFract="0.3173963"
                           z3="3.00935"
                           zFract="0.36368848"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4835"
                           xFract="0.84662318"
                           y3="4.53244"
                           yFract="0.51276392"
                           z3="4.12224"
                           zFract="0.49818439"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9927"
                           xFract="0.67796602"
                           y3="2.77356"
                           yFract="0.31377834"
                           z3="5.50006"
                           zFract="0.66469784"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54038"
                           xFract="0.85305813"
                           y3="4.45839"
                           yFract="0.50438649"
                           z3="6.49692"
                           zFract="0.78517119"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08156"
                           xFract="0.68801893"
                           y3="5.70899"
                           yFract="0.64586935"
                           z3="8.10494"
                           zFract="0.97950497"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0300"
                           xFract="0.79531783"
                           y3="7.36528"
                           yFract="0.83324872"
                           z3="1.25185"
                           zFract="0.15128962"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66025"
                           xFract="0.6403553"
                           y3="6.05955"
                           yFract="0.6855289"
                           z3="3.05642"
                           zFract="0.36937702"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33507"
                           xFract="0.829831"
                           y3="7.09554"
                           yFract="0.8027325"
                           z3="4.15636"
                           zFract="0.50230789"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74028"
                           xFract="0.64940925"
                           y3="5.83651"
                           yFract="0.66029594"
                           z3="5.54025"
                           zFract="0.66955491"/>
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                           id="a54"
                           x3="7.34522"
                           xFract="0.83097929"
                           y3="7.14902"
                           yFract="0.8087828"
                           z3="6.70627"
                           zFract="0.81047174"/>
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                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6;s11;s7;;s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;;s4s6s10s11s12s22s24s28;s24s28s29;s8s14s25s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s30s34;s18s34s35;s1s36;s7s20;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s13s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s33s34s44s46s50;s3s41s46s51;s28s30s34s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55497"
                           xFract="0.96784071"
                           y3="8.72422"
                           yFract="0.98698829"
                           z3="8.26699"
                           zFract="0.99908917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16965"
                           xFract="0.13232482"
                           y3="1.5338"
                           yFract="0.17352183"
                           z3="1.21094"
                           zFract="0.14634553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79245"
                           xFract="0.99470729"
                           y3="8.56452"
                           yFract="0.96892112"
                           z3="2.70914"
                           zFract="0.32740725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46403"
                           xFract="0.16562861"
                           y3="1.29229"
                           yFract="0.14619933"
                           z3="3.91418"
                           zFract="0.47303975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08287"
                           xFract="0.00937525"
                           y3="8.5403"
                           yFract="0.96618106"
                           z3="5.53941"
                           zFract="0.6694534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36994"
                           xFract="0.15498403"
                           y3="1.54678"
                           yFract="0.17499029"
                           z3="7.11424"
                           zFract="0.85977607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.57181"
                           xFract="0.96974585"
                           y3="3.20124"
                           yFract="0.36216262"
                           z3="0.3152"
                           zFract="0.03809281"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56904"
                           xFract="0.1775086"
                           y3="4.46582"
                           yFract="0.50522707"
                           z3="1.31259"
                           zFract="0.15863022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00527"
                           xFract="0.00059621"
                           y3="3.21126"
                           yFract="0.36329621"
                           z3="2.7004"
                           zFract="0.32635099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4617"
                           xFract="0.16536502"
                           y3="4.60382"
                           yFract="0.52083928"
                           z3="3.75507"
                           zFract="0.45381085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21661"
                           xFract="0.02450552"
                           y3="2.83974"
                           yFract="0.32126541"
                           z3="5.45041"
                           zFract="0.6586975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39283"
                           xFract="0.15757362"
                           y3="4.27171"
                           yFract="0.48326702"
                           z3="6.94338"
                           zFract="0.83912715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72243"
                           xFract="0.98678579"
                           y3="5.84312"
                           yFract="0.66104374"
                           z3="0.11628"
                           zFract="0.01405277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57848"
                           xFract="0.17857657"
                           y3="7.39517"
                           yFract="0.83663023"
                           z3="1.10865"
                           zFract="0.13398349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00469"
                           xFract="0.00053059"
                           y3="6.1844"
                           yFract="0.69965343"
                           z3="2.6932"
                           zFract="0.32548085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72911"
                           xFract="0.19561764"
                           y3="7.47422"
                           yFract="0.84557332"
                           z3="4.17051"
                           zFract="0.50401795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13121"
                           xFract="0.01484405"
                           y3="5.89775"
                           yFract="0.66722414"
                           z3="5.49326"
                           zFract="0.66387604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74051"
                           xFract="0.19690734"
                           y3="7.21695"
                           yFract="0.81646785"
                           z3="6.90237"
                           zFract="0.83417098"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06343"
                           xFract="0.34657191"
                           y3="0.38868"
                           yFract="0.04397214"
                           z3="8.23526"
                           zFract="0.99525451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6414"
                           xFract="0.52509078"
                           y3="1.59554"
                           yFract="0.1805066"
                           z3="1.53693"
                           zFract="0.18574235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00057"
                           xFract="0.33946043"
                           y3="0.08743"
                           yFract="0.00989113"
                           z3="2.38003"
                           zFract="0.28763337"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20588"
                           xFract="0.47581954"
                           y3="1.53243"
                           yFract="0.17336684"
                           z3="4.13761"
                           zFract="0.50004189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69658"
                           xFract="0.30506944"
                           y3="0.19861"
                           yFract="0.02246914"
                           z3="5.86008"
                           zFract="0.70820728"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3964"
                           xFract="0.49737344"
                           y3="1.74051"
                           yFract="0.19690734"
                           z3="6.76087"
                           zFract="0.8170703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06557"
                           xFract="0.34681401"
                           y3="3.22025"
                           yFract="0.36431326"
                           z3="0.23471"
                           zFract="0.02836537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.58629"
                           xFract="0.51885607"
                           y3="4.42542"
                           yFract="0.50065653"
                           z3="1.62121"
                           zFract="0.19592782"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94029"
                           xFract="0.33264083"
                           y3="2.8905"
                           yFract="0.32700799"
                           z3="2.59226"
                           zFract="0.31328197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53165"
                           xFract="0.51267454"
                           y3="4.22847"
                           yFract="0.47837519"
                           z3="4.35886"
                           zFract="0.52678058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.4983"
                           xFract="0.28263763"
                           y3="2.96973"
                           yFract="0.33597144"
                           z3="5.61085"
                           zFract="0.67808712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37612"
                           xFract="0.49507913"
                           y3="4.15845"
                           yFract="0.47045369"
                           z3="6.84714"
                           zFract="0.82749627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.19059"
                           xFract="0.36095777"
                           y3="5.7946"
                           yFract="0.65555458"
                           z3="0.00384"
                           zFract="0.00046407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63719"
                           xFract="0.52461449"
                           y3="7.21748"
                           yFract="0.81652781"
                           z3="1.3063"
                           zFract="0.15787006"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03731"
                           xFract="0.3436169"
                           y3="5.99306"
                           yFract="0.67800675"
                           z3="2.51462"
                           zFract="0.30389895"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08114"
                           xFract="0.46170745"
                           y3="7.5040"
                           yFract="0.84894239"
                           z3="4.26707"
                           zFract="0.5156875"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96854"
                           xFract="0.33583681"
                           y3="5.70588"
                           yFract="0.64551751"
                           z3="5.53446"
                           zFract="0.66885518"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3522"
                           xFract="0.49237301"
                           y3="7.43737"
                           yFract="0.8414044"
                           z3="6.78463"
                           zFract="0.81994176"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86041"
                           xFract="0.6629998"
                           y3="8.82705"
                           yFract="0.99862166"
                           z3="8.10742"
                           zFract="0.97980468"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30798"
                           xFract="0.82676626"
                           y3="1.29432"
                           yFract="0.14642899"
                           z3="1.49611"
                           zFract="0.18080913"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75993"
                           xFract="0.65163229"
                           y3="0.01802"
                           yFract="0.00203864"
                           z3="2.99911"
                           zFract="0.36245094"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51969"
                           xFract="0.85071743"
                           y3="1.31994"
                           yFract="0.14932743"
                           z3="4.2942"
                           zFract="0.51896624"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91215"
                           xFract="0.66885324"
                           y3="8.82724"
                           yFract="0.99864315"
                           z3="5.49038"
                           zFract="0.66352798"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41212"
                           xFract="0.83854782"
                           y3="1.50612"
                           yFract="0.17039034"
                           z3="6.78514"
                           zFract="0.8200034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11933"
                           xFract="0.69229193"
                           y3="2.95451"
                           yFract="0.33424957"
                           z3="0.14222"
                           zFract="0.01718769"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29091"
                           xFract="0.82483509"
                           y3="4.67047"
                           yFract="0.52837953"
                           z3="1.68118"
                           zFract="0.20317537"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01428"
                           xFract="0.68040741"
                           y3="2.79606"
                           yFract="0.31632381"
                           z3="3.01775"
                           zFract="0.36470364"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48389"
                           xFract="0.8466673"
                           y3="4.53436"
                           yFract="0.51298113"
                           z3="4.12721"
                           zFract="0.49878503"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99735"
                           xFract="0.67849209"
                           y3="2.76593"
                           yFract="0.31291514"
                           z3="5.49968"
                           zFract="0.66465191"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5442"
                           xFract="0.85349029"
                           y3="4.45505"
                           yFract="0.50400863"
                           z3="6.49835"
                           zFract="0.78534401"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09139"
                           xFract="0.68913102"
                           y3="5.7157"
                           yFract="0.64662847"
                           z3="8.09245"
                           zFract="0.97799552"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02542"
                           xFract="0.79479968"
                           y3="7.37116"
                           yFract="0.83391394"
                           z3="1.2599"
                           zFract="0.15226249"/>
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                           id="a51"
                           x3="5.66467"
                           xFract="0.64085534"
                           y3="6.05204"
                           yFract="0.68467928"
                           z3="3.06176"
                           zFract="0.37002237"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33085"
                           xFract="0.82935359"
                           y3="7.10336"
                           yFract="0.80361719"
                           z3="4.17729"
                           zFract="0.50483734"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73612"
                           xFract="0.64893862"
                           y3="5.82806"
                           yFract="0.65933998"
                           z3="5.54078"
                           zFract="0.66961897"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34192"
                           xFract="0.83060596"
                           y3="7.14401"
                           yFract="0.80821601"
                           z3="6.70109"
                           zFract="0.80984572"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6;s11;s7;;s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;;s4s6s10s11s12s22s24;s24s28s29;s8s14s25s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s30s34;s18s34s35;s36;s7s20;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s13s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s33s34s44s46s50;s3s41s46s51;s28s30s34s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56347"
                           xFract="0.96880233"
                           y3="8.71551"
                           yFract="0.98600292"
                           z3="8.26849"
                           zFract="0.99927045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18095"
                           xFract="0.13360321"
                           y3="1.54265"
                           yFract="0.17452305"
                           z3="1.22001"
                           zFract="0.14744167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80401"
                           xFract="0.9960151"
                           y3="8.57151"
                           yFract="0.96971191"
                           z3="2.69764"
                           zFract="0.32601744"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46276"
                           xFract="0.16548494"
                           y3="1.29699"
                           yFract="0.14673105"
                           z3="3.92017"
                           zFract="0.47376365"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07918"
                           xFract="0.00895779"
                           y3="8.5364"
                           yFract="0.96573985"
                           z3="5.53061"
                           zFract="0.66838989"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36954"
                           xFract="0.15493877"
                           y3="1.53922"
                           yFract="0.17413501"
                           z3="7.12218"
                           zFract="0.86073564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.58369"
                           xFract="0.97108986"
                           y3="3.19997"
                           yFract="0.36201895"
                           z3="0.31886"
                           zFract="0.03853513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56288"
                           xFract="0.17681171"
                           y3="4.46535"
                           yFract="0.50517389"
                           z3="1.31555"
                           zFract="0.15898795"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00892"
                           xFract="0.00100914"
                           y3="3.19384"
                           yFract="0.36132545"
                           z3="2.69051"
                           zFract="0.32515576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45499"
                           xFract="0.1646059"
                           y3="4.62348"
                           yFract="0.52306345"
                           z3="3.75329"
                           zFract="0.45359573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20903"
                           xFract="0.02364798"
                           y3="2.83716"
                           yFract="0.32097353"
                           z3="5.44766"
                           zFract="0.65836515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39295"
                           xFract="0.15758719"
                           y3="4.29497"
                           yFract="0.48589847"
                           z3="6.93576"
                           zFract="0.83820625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71389"
                           xFract="0.98581964"
                           y3="5.85019"
                           yFract="0.66184359"
                           z3="0.12839"
                           zFract="0.0155163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57188"
                           xFract="0.1778299"
                           y3="7.41357"
                           yFract="0.83871186"
                           z3="1.10689"
                           zFract="0.13377079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00262"
                           xFract="0.00029641"
                           y3="6.18479"
                           yFract="0.69969755"
                           z3="2.69406"
                           zFract="0.32558479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72386"
                           xFract="0.1950237"
                           y3="7.47674"
                           yFract="0.84585841"
                           z3="4.1706"
                           zFract="0.50402883"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13136"
                           xFract="0.01486102"
                           y3="5.9032"
                           yFract="0.66784071"
                           z3="5.48888"
                           zFract="0.6633467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74204"
                           xFract="0.19708044"
                           y3="7.21785"
                           yFract="0.81656967"
                           z3="6.88606"
                           zFract="0.83219987"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06238"
                           xFract="0.34645312"
                           y3="0.38053"
                           yFract="0.04305011"
                           z3="8.23212"
                           zFract="0.99487503"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63337"
                           xFract="0.52418233"
                           y3="1.59126"
                           yFract="0.1800224"
                           z3="1.54446"
                           zFract="0.18665237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00844"
                           xFract="0.34035078"
                           y3="0.07392"
                           yFract="0.00836272"
                           z3="2.39555"
                           zFract="0.28950901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21667"
                           xFract="0.47704023"
                           y3="1.54209"
                           yFract="0.1744597"
                           z3="4.14096"
                           zFract="0.50044675"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69082"
                           xFract="0.3044178"
                           y3="0.2081"
                           yFract="0.02354277"
                           z3="5.85353"
                           zFract="0.70741569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39976"
                           xFract="0.49775357"
                           y3="1.74808"
                           yFract="0.19776375"
                           z3="6.75185"
                           zFract="0.81598021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05055"
                           xFract="0.34511477"
                           y3="3.23274"
                           yFract="0.36572628"
                           z3="0.22461"
                           zFract="0.02714476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.59727"
                           xFract="0.52009826"
                           y3="4.41075"
                           yFract="0.49899689"
                           z3="1.6422"
                           zFract="0.19846452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91725"
                           xFract="0.33003427"
                           y3="2.89311"
                           yFract="0.32730327"
                           z3="2.58171"
                           zFract="0.31200697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52123"
                           xFract="0.51149571"
                           y3="4.22823"
                           yFract="0.47834804"
                           z3="4.36013"
                           zFract="0.52693407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.48678"
                           xFract="0.28133435"
                           y3="2.9535"
                           yFract="0.33413531"
                           z3="5.60893"
                           zFract="0.67785509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38007"
                           xFract="0.495526"
                           y3="4.1559"
                           yFract="0.4701652"
                           z3="6.83799"
                           zFract="0.82639047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.18427"
                           xFract="0.36024277"
                           y3="5.77666"
                           yFract="0.65352499"
                           z3="0.00214"
                           zFract="0.00025863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64233"
                           xFract="0.52519599"
                           y3="7.2155"
                           yFract="0.81630381"
                           z3="1.29913"
                           zFract="0.15700354"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03709"
                           xFract="0.34359201"
                           y3="5.99957"
                           yFract="0.67874324"
                           z3="2.51075"
                           zFract="0.30343125"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.0815"
                           xFract="0.46174818"
                           y3="7.5119"
                           yFract="0.84983613"
                           z3="4.26227"
                           zFract="0.51510741"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96758"
                           xFract="0.33572821"
                           y3="5.71244"
                           yFract="0.64625966"
                           z3="5.52565"
                           zFract="0.66779046"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36213"
                           xFract="0.49349641"
                           y3="7.4293"
                           yFract="0.84049143"
                           z3="6.77226"
                           zFract="0.81844681"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85038"
                           xFract="0.66186508"
                           y3="8.82521"
                           yFract="0.99841349"
                           z3="8.10618"
                           zFract="0.97965483"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31961"
                           xFract="0.82808198"
                           y3="1.28013"
                           yFract="0.14482364"
                           z3="1.50768"
                           zFract="0.1822074"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75888"
                           xFract="0.65151351"
                           y3="0.02175"
                           yFract="0.00246062"
                           z3="3.00527"
                           zFract="0.3631954"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52549"
                           xFract="0.85137359"
                           y3="1.3319"
                           yFract="0.15068049"
                           z3="4.27976"
                           zFract="0.51722113"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92024"
                           xFract="0.66976848"
                           y3="8.82179"
                           yFract="0.99802658"
                           z3="5.49092"
                           zFract="0.66359324"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41648"
                           xFract="0.83904108"
                           y3="1.49767"
                           yFract="0.16943437"
                           z3="6.78627"
                           zFract="0.82013996"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11916"
                           xFract="0.6922727"
                           y3="2.9546"
                           yFract="0.33425975"
                           z3="0.15234"
                           zFract="0.01841072"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29572"
                           xFract="0.82537926"
                           y3="4.67045"
                           yFract="0.52837726"
                           z3="1.69258"
                           zFract="0.20455309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01545"
                           xFract="0.68053978"
                           y3="2.78723"
                           yFract="0.31532485"
                           z3="3.02581"
                           zFract="0.36567771"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4836"
                           xFract="0.8466345"
                           y3="4.53616"
                           yFract="0.51318477"
                           z3="4.13222"
                           zFract="0.4993905"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00252"
                           xFract="0.67907698"
                           y3="2.7594"
                           yFract="0.31217639"
                           z3="5.49861"
                           zFract="0.6645226"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54726"
                           xFract="0.85383648"
                           y3="4.45045"
                           yFract="0.50348823"
                           z3="6.50205"
                           zFract="0.78579117"/>
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                           id="a49"
                           x3="6.09976"
                           xFract="0.69007793"
                           y3="5.72163"
                           yFract="0.64729934"
                           z3="8.07994"
                           zFract="0.97648365"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02195"
                           xFract="0.79440712"
                           y3="7.37675"
                           yFract="0.83454634"
                           z3="1.26944"
                           zFract="0.15341542"/>
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                           id="a51"
                           x3="5.66882"
                           xFract="0.64132484"
                           y3="6.04367"
                           yFract="0.68373236"
                           z3="3.06673"
                           zFract="0.37062301"/>
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                           id="a52"
                           x3="7.32668"
                           xFract="0.82888183"
                           y3="7.11326"
                           yFract="0.8047372"
                           z3="4.19906"
                           zFract="0.5074683"/>
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                           id="a53"
                           x3="5.73158"
                           xFract="0.648425"
                           y3="5.81987"
                           yFract="0.65841342"
                           z3="5.54147"
                           zFract="0.66970235"/>
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                           id="a54"
                           x3="7.33859"
                           xFract="0.83022923"
                           y3="7.14004"
                           yFract="0.80776687"
                           z3="6.69679"
                           zFract="0.80932605"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6;s11;s7;;s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;;s4s6s11s12s22s24;s24s28s29;s8s14s25s26;s31;s8s10s14s16s26s31s32;s16s33;s10s12s16s18s28s30s34;s18s34s35;s36;s7;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s13s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s34s44s46s50;s3s41s46s51;s28s30s34s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57299"
                           xFract="0.96987935"
                           y3="8.70642"
                           yFract="0.98497455"
                           z3="8.26928"
                           zFract="0.99936592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19293"
                           xFract="0.13495853"
                           y3="1.55082"
                           yFract="0.17544734"
                           z3="1.2304"
                           zFract="0.14869733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81568"
                           xFract="0.99733535"
                           y3="8.57921"
                           yFract="0.97058303"
                           z3="2.68611"
                           zFract="0.32462401"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46129"
                           xFract="0.16531863"
                           y3="1.30192"
                           yFract="0.14728879"
                           z3="3.92627"
                           zFract="0.47450086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07551"
                           xFract="0.0085426"
                           y3="8.53366"
                           yFract="0.96542986"
                           z3="5.52213"
                           zFract="0.66736506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36706"
                           xFract="0.15465821"
                           y3="1.53229"
                           yFract="0.173351"
                           z3="7.13077"
                           zFract="0.86177376"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.59538"
                           xFract="0.97241237"
                           y3="3.19832"
                           yFract="0.36183228"
                           z3="0.32048"
                           zFract="0.03873092"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55528"
                           xFract="0.17595191"
                           y3="4.46642"
                           yFract="0.50529494"
                           z3="1.31896"
                           zFract="0.15940005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01223"
                           xFract="0.0013836"
                           y3="3.17398"
                           yFract="0.35907865"
                           z3="2.68134"
                           zFract="0.32404754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44925"
                           xFract="0.16395652"
                           y3="4.64313"
                           yFract="0.5252865"
                           z3="3.75354"
                           zFract="0.45362595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19974"
                           xFract="0.02259698"
                           y3="2.83482"
                           yFract="0.3207088"
                           z3="5.44376"
                           zFract="0.65789382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39207"
                           xFract="0.15748764"
                           y3="4.32052"
                           yFract="0.48878899"
                           z3="6.93019"
                           zFract="0.8375331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70563"
                           xFract="0.98488517"
                           y3="5.85768"
                           yFract="0.66269094"
                           z3="0.13962"
                           zFract="0.01687347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5652"
                           xFract="0.17707418"
                           y3="7.43219"
                           yFract="0.84081838"
                           z3="1.10515"
                           zFract="0.13356051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00147"
                           xFract="0.0001663"
                           y3="6.18473"
                           yFract="0.69969076"
                           z3="2.69432"
                           zFract="0.32561621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71799"
                           xFract="0.19435961"
                           y3="7.47871"
                           yFract="0.84608128"
                           z3="4.16996"
                           zFract="0.50395148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13354"
                           xFract="0.01510764"
                           y3="5.90928"
                           yFract="0.66852856"
                           z3="5.48381"
                           zFract="0.66273398"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74238"
                           xFract="0.1971189"
                           y3="7.21857"
                           yFract="0.81665113"
                           z3="6.87079"
                           zFract="0.83035444"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06203"
                           xFract="0.34641352"
                           y3="0.37109"
                           yFract="0.04198215"
                           z3="8.2299"
                           zFract="0.99460674"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62535"
                           xFract="0.52327501"
                           y3="1.58676"
                           yFract="0.1795133"
                           z3="1.55056"
                           zFract="0.18738957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01615"
                           xFract="0.34122303"
                           y3="0.05989"
                           yFract="0.00677547"
                           z3="2.41202"
                           zFract="0.29149945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22702"
                           xFract="0.47821115"
                           y3="1.55142"
                           yFract="0.17551522"
                           z3="4.14517"
                           zFract="0.50095554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68631"
                           xFract="0.30390757"
                           y3="0.21783"
                           yFract="0.02464354"
                           z3="5.84468"
                           zFract="0.70634614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40291"
                           xFract="0.49810993"
                           y3="1.75467"
                           yFract="0.19850929"
                           z3="6.74379"
                           zFract="0.81500613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03591"
                           xFract="0.34345851"
                           y3="3.24263"
                           yFract="0.36684516"
                           z3="0.21301"
                           zFract="0.02574286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.6093"
                           xFract="0.52145924"
                           y3="4.39574"
                           yFract="0.49729878"
                           z3="1.66279"
                           zFract="0.20095288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8934"
                           xFract="0.32733607"
                           y3="2.89571"
                           yFract="0.32759741"
                           z3="2.57252"
                           zFract="0.31089633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50923"
                           xFract="0.51013812"
                           y3="4.22743"
                           yFract="0.47825753"
                           z3="4.35983"
                           zFract="0.52689781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.47857"
                           xFract="0.28040554"
                           y3="2.93633"
                           yFract="0.33219283"
                           z3="5.60448"
                           zFract="0.67731729"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38503"
                           xFract="0.49608713"
                           y3="4.15416"
                           yFract="0.46996835"
                           z3="6.82868"
                           zFract="0.82526533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.17778"
                           xFract="0.35950855"
                           y3="5.7585"
                           yFract="0.65147051"
                           z3="8.27442"
                           zFract="0.99998711"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64682"
                           xFract="0.52570395"
                           y3="7.2148"
                           yFract="0.81622462"
                           z3="1.2910"
                           zFract="0.15602101"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03653"
                           xFract="0.34352866"
                           y3="6.00629"
                           yFract="0.67950349"
                           z3="2.50825"
                           zFract="0.30312912"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08275"
                           xFract="0.4618896"
                           y3="7.52021"
                           yFract="0.85077626"
                           z3="4.2575"
                           zFract="0.51453094"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96648"
                           xFract="0.33560376"
                           y3="5.71859"
                           yFract="0.64695542"
                           z3="5.51647"
                           zFract="0.66668103"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37186"
                           xFract="0.49459718"
                           y3="7.42099"
                           yFract="0.8395513"
                           z3="6.76058"
                           zFract="0.81703525"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84007"
                           xFract="0.66069869"
                           y3="8.82445"
                           yFract="0.99832751"
                           z3="8.10457"
                           zFract="0.97946025"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33138"
                           xFract="0.82941355"
                           y3="1.26627"
                           yFract="0.14325563"
                           z3="1.51946"
                           zFract="0.18363105"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75834"
                           xFract="0.65145241"
                           y3="0.02473"
                           yFract="0.00279775"
                           z3="3.01102"
                           zFract="0.3638903"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.53215"
                           xFract="0.85212705"
                           y3="1.34372"
                           yFract="0.15201771"
                           z3="4.26406"
                           zFract="0.51532374"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92794"
                           xFract="0.6706396"
                           y3="8.81643"
                           yFract="0.99742019"
                           z3="5.49167"
                           zFract="0.66368388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42188"
                           xFract="0.83965199"
                           y3="1.48871"
                           yFract="0.16842071"
                           z3="6.78865"
                           zFract="0.82042759"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11852"
                           xFract="0.69220029"
                           y3="2.95524"
                           yFract="0.33433216"
                           z3="0.1618"
                           zFract="0.01955399"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29892"
                           xFract="0.82574128"
                           y3="4.67043"
                           yFract="0.528375"
                           z3="1.70378"
                           zFract="0.20590664"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01741"
                           xFract="0.68076152"
                           y3="2.77913"
                           yFract="0.31440848"
                           z3="3.03343"
                           zFract="0.36659861"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4827"
                           xFract="0.84653268"
                           y3="4.53774"
                           yFract="0.51336352"
                           z3="4.13718"
                           zFract="0.49998993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00829"
                           xFract="0.67972975"
                           y3="2.75409"
                           yFract="0.31157566"
                           z3="5.49684"
                           zFract="0.66430869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54962"
                           xFract="0.85410347"
                           y3="4.44466"
                           yFract="0.50283319"
                           z3="6.50803"
                           zFract="0.78651387"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10661"
                           xFract="0.69085289"
                           y3="5.72668"
                           yFract="0.64787066"
                           z3="8.0676"
                           zFract="0.97499232"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01958"
                           xFract="0.79413899"
                           y3="7.38208"
                           yFract="0.83514934"
                           z3="1.28044"
                           zFract="0.1547448"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6727"
                           xFract="0.64176379"
                           y3="6.03459"
                           yFract="0.68270512"
                           z3="3.07133"
                           zFract="0.37117893"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32258"
                           xFract="0.82841798"
                           y3="7.12514"
                           yFract="0.80608121"
                           z3="4.22138"
                           zFract="0.51016574"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.72669"
                           xFract="0.64787179"
                           y3="5.81192"
                           yFract="0.65751403"
                           z3="5.54227"
                           zFract="0.66979904"/>
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                           id="a54"
                           x3="7.33528"
                           xFract="0.82985476"
                           y3="7.13719"
                           yFract="0.80744445"
                           z3="6.69343"
                           zFract="0.80891999"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.58345"
                           xFract="0.97106271"
                           y3="8.6970"
                           yFract="0.98390884"
                           z3="8.26933"
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                     <atom elementType="Cu"
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                           y3="1.55816"
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                           z3="1.2420"
                           zFract="0.15009922"/>
                     <atom elementType="Cu"
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                           xFract="0.99866917"
                           y3="8.58752"
                           yFract="0.97152315"
                           z3="2.67465"
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                     <atom elementType="Cu"
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                           y3="1.30702"
                           yFract="0.14786576"
                           z3="3.9324"
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                     <atom elementType="Cu"
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                           y3="8.53215"
                           yFract="0.96525904"
                           z3="5.51402"
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                     <atom elementType="Cu"
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                           xFract="0.15413554"
                           y3="1.52604"
                           yFract="0.17264393"
                           z3="7.14001"
                           zFract="0.86289044"/>
                     <atom elementType="Cu"
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                           x3="8.60676"
                           xFract="0.97369981"
                           y3="3.19631"
                           yFract="0.36160488"
                           z3="0.31996"
                           zFract="0.03866807"/>
                     <atom elementType="Cu"
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                           x3="1.54621"
                           xFract="0.1749258"
                           y3="4.46914"
                           yFract="0.50560266"
                           z3="1.32282"
                           zFract="0.15986655"/>
                     <atom elementType="Cu"
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                           xFract="0.00171961"
                           y3="3.15191"
                           yFract="0.35658182"
                           z3="2.67313"
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                           xFract="0.16340783"
                           y3="4.66257"
                           yFract="0.52748578"
                           z3="3.75575"
                           zFract="0.45389303"/>
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                           x3="0.18887"
                           xFract="0.02136724"
                           y3="2.8328"
                           yFract="0.32048028"
                           z3="5.43884"
                           zFract="0.65729923"/>
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                           y3="4.34812"
                           yFract="0.49191143"
                           z3="6.92643"
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                           z3="0.14993"
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                           xFract="0.17632185"
                           y3="7.4509"
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                           z3="1.10338"
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                           y3="6.18442"
                           yFract="0.69965569"
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                           y3="0.36039"
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                           z3="8.22861"
                           zFract="0.99445084"/>
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                           y3="1.58209"
                           yFract="0.17898498"
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                           y3="0.04542"
                           yFract="0.00513845"
                           z3="2.42936"
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                           xFract="0.47931758"
                           y3="1.56043"
                           yFract="0.17653454"
                           z3="4.15019"
                           zFract="0.50156222"/>
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                           xFract="0.30354894"
                           y3="0.22774"
                           yFract="0.02576468"
                           z3="5.83361"
                           zFract="0.7050083"/>
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                           yFract="0.32788363"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6;s11;s7;;s8s10s14;s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s24;s24s28s29;s12s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s30s34;s18s31s34s35;s36;s7;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s13s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s13s32;s26s28s32s34s44s46s50;s3s41s46s51;s28s30s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59476"
                           xFract="0.97234223"
                           y3="8.68729"
                           yFract="0.98281033"
                           z3="8.26863"
                           zFract="0.99928737"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21904"
                           xFract="0.13791241"
                           y3="1.56453"
                           yFract="0.17699838"
                           z3="1.25468"
                           zFract="0.15163163"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00016"
                           xFract="0.0000181"
                           y3="8.59633"
                           yFract="0.97251985"
                           z3="2.66341"
                           zFract="0.32188065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45773"
                           xFract="0.16491588"
                           y3="1.31224"
                           yFract="0.14845631"
                           z3="3.9385"
                           zFract="0.47597889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06818"
                           xFract="0.00771334"
                           y3="8.53198"
                           yFract="0.9652398"
                           z3="5.50635"
                           zFract="0.665458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35567"
                           xFract="0.15336963"
                           y3="1.52051"
                           yFract="0.17201831"
                           z3="7.14982"
                           zFract="0.86407601"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.61771"
                           xFract="0.97493861"
                           y3="3.19394"
                           yFract="0.36133676"
                           z3="0.31722"
                           zFract="0.03833694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53568"
                           xFract="0.17373452"
                           y3="4.47358"
                           yFract="0.50610497"
                           z3="1.32714"
                           zFract="0.16038863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01782"
                           xFract="0.00201601"
                           y3="3.12788"
                           yFract="0.35386326"
                           z3="2.66613"
                           zFract="0.32220937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44039"
                           xFract="0.16295417"
                           y3="4.68157"
                           yFract="0.52963529"
                           z3="3.75988"
                           zFract="0.45439215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17659"
                           xFract="0.01997798"
                           y3="2.83119"
                           yFract="0.32029813"
                           z3="5.43304"
                           zFract="0.65659828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38759"
                           xFract="0.15698081"
                           y3="4.37746"
                           yFract="0.49523072"
                           z3="6.92425"
                           zFract="0.83681524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69013"
                           xFract="0.98313163"
                           y3="5.87393"
                           yFract="0.66452934"
                           z3="0.15928"
                           zFract="0.01924944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55206"
                           xFract="0.17558762"
                           y3="7.46952"
                           yFract="0.8450416"
                           z3="1.10156"
                           zFract="0.13312665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00141"
                           xFract="0.00015952"
                           y3="6.18405"
                           yFract="0.69961383"
                           z3="2.69332"
                           zFract="0.32549536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70463"
                           xFract="0.19284817"
                           y3="7.48092"
                           yFract="0.8463313"
                           z3="4.16641"
                           zFract="0.50352246"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14351"
                           xFract="0.01623557"
                           y3="5.92304"
                           yFract="0.67008525"
                           z3="5.47186"
                           zFract="0.66128979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73969"
                           xFract="0.19681458"
                           y3="7.2196"
                           yFract="0.81676765"
                           z3="6.84382"
                           zFract="0.82709504"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0637"
                           xFract="0.34660245"
                           y3="0.34844"
                           yFract="0.03941971"
                           z3="8.2282"
                           zFract="0.99440129"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60919"
                           xFract="0.5214468"
                           y3="1.57735"
                           yFract="0.17844873"
                           z3="1.55847"
                           zFract="0.18834552"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03095"
                           xFract="0.34289738"
                           y3="0.03059"
                           yFract="0.00346071"
                           z3="2.44747"
                           zFract="0.29578369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24588"
                           xFract="0.48034482"
                           y3="1.5691"
                           yFract="0.17751539"
                           z3="4.15596"
                           zFract="0.50225954"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68134"
                           xFract="0.30334531"
                           y3="0.23778"
                           yFract="0.02690052"
                           z3="5.82042"
                           zFract="0.70341425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40821"
                           xFract="0.49870953"
                           y3="1.76444"
                           yFract="0.19961459"
                           z3="6.73097"
                           zFract="0.8134568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00823"
                           xFract="0.34032702"
                           y3="3.25453"
                           yFract="0.36819143"
                           z3="0.18543"
                           zFract="0.02240974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.63578"
                           xFract="0.52445498"
                           y3="4.36474"
                           yFract="0.49379168"
                           z3="1.70238"
                           zFract="0.20573745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84395"
                           xFract="0.3217417"
                           y3="2.90067"
                           yFract="0.32815854"
                           z3="2.5586"
                           zFract="0.30921406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48068"
                           xFract="0.50690821"
                           y3="4.22388"
                           yFract="0.47785591"
                           z3="4.35445"
                           zFract="0.52624762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.47142"
                           xFract="0.27959664"
                           y3="2.90011"
                           yFract="0.32809519"
                           z3="5.58894"
                           zFract="0.67543924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39772"
                           xFract="0.49752278"
                           y3="4.15307"
                           yFract="0.46984504"
                           z3="6.80987"
                           zFract="0.82299209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.16455"
                           xFract="0.35801181"
                           y3="5.72224"
                           yFract="0.64736835"
                           z3="8.26841"
                           zFract="0.99926078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65361"
                           xFract="0.52647212"
                           y3="7.2168"
                           yFract="0.81645088"
                           z3="1.27212"
                           zFract="0.15373931"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03453"
                           xFract="0.34330239"
                           y3="6.02028"
                           yFract="0.6810862"
                           z3="2.50694"
                           zFract="0.3029708"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.08795"
                           xFract="0.46247788"
                           y3="7.53782"
                           yFract="0.85276851"
                           z3="4.24817"
                           zFract="0.51340338"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96407"
                           xFract="0.33533111"
                           y3="5.72957"
                           yFract="0.64819761"
                           z3="5.49698"
                           zFract="0.66432561"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39024"
                           xFract="0.49667655"
                           y3="7.40376"
                           yFract="0.83760204"
                           z3="6.73962"
                           zFract="0.81450218"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81889"
                           xFract="0.65830256"
                           y3="8.82627"
                           yFract="0.99853341"
                           z3="8.10035"
                           zFract="0.97895025"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35484"
                           xFract="0.83206762"
                           y3="1.24003"
                           yFract="0.14028705"
                           z3="1.54311"
                           zFract="0.18648922"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75879"
                           xFract="0.65150332"
                           y3="0.0284"
                           yFract="0.00321295"
                           z3="3.02121"
                           zFract="0.36512179"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.54808"
                           xFract="0.85392925"
                           y3="1.36629"
                           yFract="0.15457109"
                           z3="4.22929"
                           zFract="0.51112168"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94221"
                           xFract="0.67225399"
                           y3="8.80651"
                           yFract="0.99629793"
                           z3="5.49371"
                           zFract="0.66393042"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43569"
                           xFract="0.84121434"
                           y3="1.46938"
                           yFract="0.16623387"
                           z3="6.7971"
                           zFract="0.8214488"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11611"
                           xFract="0.69192764"
                           y3="2.95793"
                           yFract="0.33463648"
                           z3="0.17878"
                           zFract="0.02160607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30042"
                           xFract="0.82591098"
                           y3="4.67014"
                           yFract="0.52834219"
                           z3="1.72521"
                           zFract="0.20849652"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.02371"
                           xFract="0.68147425"
                           y3="2.76537"
                           yFract="0.31285179"
                           z3="3.04686"
                           zFract="0.36822167"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4794"
                           xFract="0.84615934"
                           y3="4.54007"
                           yFract="0.51362711"
                           z3="4.14686"
                           zFract="0.50115978"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02185"
                           xFract="0.68126382"
                           y3="2.74738"
                           yFract="0.31081654"
                           z3="5.4913"
                           zFract="0.66363917"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55246"
                           xFract="0.85442476"
                           y3="4.42978"
                           yFract="0.50114979"
                           z3="6.52659"
                           zFract="0.7887569"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11555"
                           xFract="0.69186429"
                           y3="5.73387"
                           yFract="0.64868407"
                           z3="8.04427"
                           zFract="0.97217283"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01808"
                           xFract="0.7939693"
                           y3="7.39196"
                           yFract="0.83626708"
                           z3="1.30665"
                           zFract="0.15791236"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67982"
                           xFract="0.64256929"
                           y3="6.01488"
                           yFract="0.68047529"
                           z3="3.0795"
                           zFract="0.3721663"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31455"
                           xFract="0.82750953"
                           y3="7.15424"
                           yFract="0.80937335"
                           z3="4.26628"
                           zFract="0.51559203"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71617"
                           xFract="0.64668164"
                           y3="5.79662"
                           yFract="0.65578311"
                           z3="5.54402"
                           zFract="0.67001053"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32906"
                           xFract="0.82915108"
                           y3="7.13509"
                           yFract="0.80720687"
                           z3="6.68968"
                           zFract="0.80846679"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6;s11;s7;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24;s24s28s29;s12s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s30s34;s18s31s34s35;s36;s7;s20s22s38;s39;s34s36s37;s40;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s13s32;s26s28s32s34s44s46s50;s41s46s51;s28s30s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60679"
                           xFract="0.97370321"
                           y3="8.67734"
                           yFract="0.98168467"
                           z3="8.26718"
                           zFract="0.99911213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2332"
                           xFract="0.13951436"
                           y3="1.56975"
                           yFract="0.17758893"
                           z3="1.26826"
                           zFract="0.15327282"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01221"
                           xFract="0.00138134"
                           y3="8.60551"
                           yFract="0.9735584"
                           z3="2.65253"
                           zFract="0.32056577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45563"
                           xFract="0.16467831"
                           y3="1.3175"
                           yFract="0.14905139"
                           z3="3.94448"
                           zFract="0.47670159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06455"
                           xFract="0.00730267"
                           y3="8.53324"
                           yFract="0.96538235"
                           z3="5.49919"
                           zFract="0.6645927"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3468"
                           xFract="0.15236615"
                           y3="1.51572"
                           yFract="0.17147641"
                           z3="7.16013"
                           zFract="0.865322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62812"
                           xFract="0.97611631"
                           y3="3.19122"
                           yFract="0.36102904"
                           z3="0.31226"
                           zFract="0.03773751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52376"
                           xFract="0.17238599"
                           y3="4.47979"
                           yFract="0.50680752"
                           z3="1.33189"
                           zFract="0.16096268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02008"
                           xFract="0.00227169"
                           y3="3.10218"
                           yFract="0.35095577"
                           z3="2.66054"
                           zFract="0.3215338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43716"
                           xFract="0.16258876"
                           y3="4.69991"
                           yFract="0.53171013"
                           z3="3.76582"
                           zFract="0.45511002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16311"
                           xFract="0.01845296"
                           y3="2.83006"
                           yFract="0.3201703"
                           z3="5.42654"
                           zFract="0.65581274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38423"
                           xFract="0.15660068"
                           y3="4.40818"
                           yFract="0.49870614"
                           z3="6.92339"
                           zFract="0.8367113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68291"
                           xFract="0.98231481"
                           y3="5.88266"
                           yFract="0.66551698"
                           z3="0.16764"
                           zFract="0.02025977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54588"
                           xFract="0.17488847"
                           y3="7.48789"
                           yFract="0.84711983"
                           z3="1.09968"
                           zFract="0.13289944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00223"
                           xFract="0.00025228"
                           y3="6.1838"
                           yFract="0.69958555"
                           z3="2.69222"
                           zFract="0.32536242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69734"
                           xFract="0.19202344"
                           y3="7.48113"
                           yFract="0.84635506"
                           z3="4.16345"
                           zFract="0.50316473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15092"
                           xFract="0.01707388"
                           y3="5.93054"
                           yFract="0.67093374"
                           z3="5.4651"
                           zFract="0.66047282"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73679"
                           xFract="0.19648649"
                           y3="7.22001"
                           yFract="0.81681404"
                           z3="6.83235"
                           zFract="0.82570886"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06579"
                           xFract="0.3468389"
                           y3="0.33529"
                           yFract="0.03793202"
                           z3="8.22863"
                           zFract="0.99445326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60101"
                           xFract="0.52052138"
                           y3="1.57261"
                           yFract="0.17791249"
                           z3="1.5603"
                           zFract="0.18856668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03799"
                           xFract="0.34369383"
                           y3="0.0155"
                           yFract="0.00175355"
                           z3="2.46621"
                           zFract="0.29804847"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25418"
                           xFract="0.48128381"
                           y3="1.57742"
                           yFract="0.17845665"
                           z3="4.1624"
                           zFract="0.50303784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68091"
                           xFract="0.30329666"
                           y3="0.24788"
                           yFract="0.02804316"
                           z3="5.80528"
                           zFract="0.70158454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41028"
                           xFract="0.49894371"
                           y3="1.76747"
                           yFract="0.19995738"
                           z3="6.72639"
                           zFract="0.81290329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99534"
                           xFract="0.33886875"
                           y3="3.25654"
                           yFract="0.36841882"
                           z3="0.16965"
                           zFract="0.02050268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.6498"
                           xFract="0.52604109"
                           y3="4.34879"
                           yFract="0.49198723"
                           z3="1.72116"
                           zFract="0.20800706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81877"
                           xFract="0.31889304"
                           y3="2.90299"
                           yFract="0.32842101"
                           z3="2.55399"
                           zFract="0.30865693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46425"
                           xFract="0.50504945"
                           y3="4.22099"
                           yFract="0.47752896"
                           z3="4.34934"
                           zFract="0.52563007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.47202"
                           xFract="0.27966452"
                           y3="2.8816"
                           yFract="0.32600112"
                           z3="5.5784"
                           zFract="0.67416545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40529"
                           xFract="0.49837919"
                           y3="4.15366"
                           yFract="0.46991179"
                           z3="6.80051"
                           zFract="0.82186091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15794"
                           xFract="0.35726401"
                           y3="5.70455"
                           yFract="0.64536704"
                           z3="8.26473"
                           zFract="0.99881604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65582"
                           xFract="0.52672214"
                           y3="7.21927"
                           yFract="0.81673032"
                           z3="1.26149"
                           zFract="0.15245464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03322"
                           xFract="0.34315419"
                           y3="6.02751"
                           yFract="0.68190415"
                           z3="2.50794"
                           zFract="0.30309166"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.09187"
                           xFract="0.46292136"
                           y3="7.54693"
                           yFract="0.85379914"
                           z3="4.24374"
                           zFract="0.51286801"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96286"
                           xFract="0.33519422"
                           y3="5.73437"
                           yFract="0.64874064"
                           z3="5.4867"
                           zFract="0.66308324"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39863"
                           xFract="0.49762573"
                           y3="7.39493"
                           yFract="0.83660308"
                           z3="6.73049"
                           zFract="0.81339879"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8082"
                           xFract="0.65709317"
                           y3="8.82887"
                           yFract="0.99882756"
                           z3="8.09782"
                           zFract="0.9786445"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36626"
                           xFract="0.83335959"
                           y3="1.22788"
                           yFract="0.1389125"
                           z3="1.55465"
                           zFract="0.18788386"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75979"
                           xFract="0.65161646"
                           y3="0.0291"
                           yFract="0.00329214"
                           z3="3.02558"
                           zFract="0.36564992"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.55733"
                           xFract="0.85497572"
                           y3="1.3767"
                           yFract="0.1557488"
                           z3="4.21049"
                           zFract="0.50884965"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94876"
                           xFract="0.67299501"
                           y3="8.80225"
                           yFract="0.99581598"
                           z3="5.49499"
                           zFract="0.66408511"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44398"
                           xFract="0.84215221"
                           y3="1.45911"
                           yFract="0.16507201"
                           z3="6.80308"
                           zFract="0.8221715"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11449"
                           xFract="0.69174437"
                           y3="2.95983"
                           yFract="0.33485143"
                           z3="0.18632"
                           zFract="0.0225173"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2988"
                           xFract="0.82572771"
                           y3="4.66969"
                           yFract="0.52829128"
                           z3="1.73521"
                           zFract="0.20970505"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.02801"
                           xFract="0.68196072"
                           y3="2.75981"
                           yFract="0.31222277"
                           z3="3.05243"
                           zFract="0.36889482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47715"
                           xFract="0.84590479"
                           y3="4.54075"
                           yFract="0.51370404"
                           z3="4.15155"
                           zFract="0.50172658"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02975"
                           xFract="0.68215756"
                           y3="2.74604"
                           yFract="0.31066495"
                           z3="5.48761"
                           zFract="0.66319322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55312"
                           xFract="0.85449943"
                           y3="4.42091"
                           yFract="0.50014631"
                           z3="6.53898"
                           zFract="0.79025427"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11756"
                           xFract="0.69209168"
                           y3="5.73592"
                           yFract="0.64891599"
                           z3="8.03369"
                           zFract="0.9708942"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01889"
                           xFract="0.79406093"
                           y3="7.39653"
                           yFract="0.83678409"
                           z3="1.32169"
                           zFract="0.15972998"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6831"
                           xFract="0.64294036"
                           y3="6.00461"
                           yFract="0.67931343"
                           z3="3.08309"
                           zFract="0.37260016"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31058"
                           xFract="0.8270604"
                           y3="7.17107"
                           yFract="0.81127736"
                           z3="4.28814"
                           zFract="0.51823387"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71071"
                           xFract="0.64606394"
                           y3="5.78921"
                           yFract="0.6549448"
                           z3="5.54481"
                           zFract="0.670106"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3263"
                           xFract="0.82883884"
                           y3="7.13591"
                           yFract="0.80729964"
                           z3="6.68938"
                           zFract="0.80843053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24;s24s28s29;s12s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s30s34;s18s31s34s35;s36;s7;s20s22s38;s38s39;s34s36s37;s40;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s13s32;s26s28s32s34s44s46s50;s41s46s51;s28s30s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61938"
                           xFract="0.97512754"
                           y3="8.66723"
                           yFract="0.9805409"
                           z3="8.26496"
                           zFract="0.99884384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24807"
                           xFract="0.14119663"
                           y3="1.57368"
                           yFract="0.17803354"
                           z3="1.2825"
                           zFract="0.15499376"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02441"
                           xFract="0.00276155"
                           y3="8.61491"
                           yFract="0.97462184"
                           z3="2.64216"
                           zFract="0.31931252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45328"
                           xFract="0.16441245"
                           y3="1.32273"
                           yFract="0.14964307"
                           z3="3.95026"
                           zFract="0.47740012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06099"
                           xFract="0.00689992"
                           y3="8.53601"
                           yFract="0.96569572"
                           z3="5.49264"
                           zFract="0.66380111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33594"
                           xFract="0.15113754"
                           y3="1.51166"
                           yFract="0.17101709"
                           z3="7.17081"
                           zFract="0.86661271"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6379"
                           xFract="0.97722274"
                           y3="3.18815"
                           yFract="0.36068173"
                           z3="0.30509"
                           zFract="0.03687099"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51054"
                           xFract="0.17089038"
                           y3="4.48775"
                           yFract="0.50770805"
                           z3="1.33703"
                           zFract="0.16158386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02194"
                           xFract="0.00248212"
                           y3="3.07514"
                           yFract="0.34789668"
                           z3="2.65652"
                           zFract="0.32104797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43469"
                           xFract="0.16230932"
                           y3="4.71733"
                           yFract="0.53368089"
                           z3="3.77347"
                           zFract="0.45603454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14868"
                           xFract="0.01682046"
                           y3="2.82953"
                           yFract="0.32011034"
                           z3="5.41948"
                           zFract="0.65495952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38025"
                           xFract="0.15615042"
                           y3="4.4399"
                           yFract="0.50229468"
                           z3="6.92361"
                           zFract="0.83673789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67605"
                           xFract="0.98153873"
                           y3="5.89178"
                           yFract="0.66654875"
                           z3="0.17497"
                           zFract="0.02114562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54017"
                           xFract="0.17424248"
                           y3="7.50582"
                           yFract="0.84914829"
                           z3="1.09776"
                           zFract="0.13266741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00345"
                           xFract="0.00039031"
                           y3="6.18382"
                           yFract="0.69958781"
                           z3="2.6908"
                           zFract="0.32519081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68976"
                           xFract="0.1911659"
                           y3="7.48074"
                           yFract="0.84631094"
                           z3="4.15969"
                           zFract="0.50271033"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15962"
                           xFract="0.01805813"
                           y3="5.93833"
                           yFract="0.67181504"
                           z3="5.45793"
                           zFract="0.65960631"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73297"
                           xFract="0.19605433"
                           y3="7.22045"
                           yFract="0.81686382"
                           z3="6.82233"
                           zFract="0.82449792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06872"
                           xFract="0.34717037"
                           y3="0.32101"
                           yFract="0.0363165"
                           z3="8.2298"
                           zFract="0.99459465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59273"
                           xFract="0.51958464"
                           y3="1.56793"
                           yFract="0.17738303"
                           z3="1.56076"
                           zFract="0.18862227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04474"
                           xFract="0.34445747"
                           y3="0.00029"
                           yFract="0.00003281"
                           z3="2.48544"
                           zFract="0.30037247"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26159"
                           xFract="0.48212212"
                           y3="1.58535"
                           yFract="0.17935379"
                           z3="4.16941"
                           zFract="0.50388502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68185"
                           xFract="0.303403"
                           y3="0.25797"
                           yFract="0.02918466"
                           z3="5.7884"
                           zFract="0.69954454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41195"
                           xFract="0.49913265"
                           y3="1.76919"
                           yFract="0.20015197"
                           z3="6.72311"
                           zFract="0.8125069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98312"
                           xFract="0.33748628"
                           y3="3.25596"
                           yFract="0.36835321"
                           z3="0.15273"
                           zFract="0.01845785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.66402"
                           xFract="0.52764982"
                           y3="4.33259"
                           yFract="0.49015449"
                           z3="1.73909"
                           zFract="0.21017396"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79361"
                           xFract="0.31604663"
                           y3="2.90524"
                           yFract="0.32867556"
                           z3="2.55101"
                           zFract="0.30829679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44651"
                           xFract="0.50304249"
                           y3="4.21729"
                           yFract="0.47711037"
                           z3="4.34262"
                           zFract="0.52481793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.47503"
                           xFract="0.28000505"
                           y3="2.8632"
                           yFract="0.32391949"
                           z3="5.56644"
                           zFract="0.67272005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41357"
                           xFract="0.49931592"
                           y3="4.15494"
                           yFract="0.47005659"
                           z3="6.79128"
                           zFract="0.82074544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15146"
                           xFract="0.35653091"
                           y3="5.68741"
                           yFract="0.64342796"
                           z3="8.26067"
                           zFract="0.99832538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65718"
                           xFract="0.526876"
                           y3="7.22255"
                           yFract="0.81710139"
                           z3="1.25017"
                           zFract="0.15108659"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03179"
                           xFract="0.34299241"
                           y3="6.03484"
                           yFract="0.68273341"
                           z3="2.5099"
                           zFract="0.30332853"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.09667"
                           xFract="0.46346439"
                           y3="7.5561"
                           yFract="0.85483656"
                           z3="4.23959"
                           zFract="0.51236647"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96171"
                           xFract="0.33506412"
                           y3="5.7387"
                           yFract="0.6492305"
                           z3="5.47611"
                           zFract="0.66180341"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40633"
                           xFract="0.49849684"
                           y3="7.38604"
                           yFract="0.83559734"
                           z3="6.72236"
                           zFract="0.81241626"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79756"
                           xFract="0.65588945"
                           y3="8.83258"
                           yFract="0.99924728"
                           z3="8.09507"
                           zFract="0.97831215"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3773"
                           xFract="0.83460857"
                           y3="1.21654"
                           yFract="0.13762958"
                           z3="1.56575"
                           zFract="0.18922532"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76129"
                           xFract="0.65178615"
                           y3="0.02906"
                           yFract="0.00328762"
                           z3="3.02942"
                           zFract="0.36611399"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.56737"
                           xFract="0.85611156"
                           y3="1.38631"
                           yFract="0.156836"
                           z3="4.19092"
                           zFract="0.50648456"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95486"
                           xFract="0.67368511"
                           y3="8.7987"
                           yFract="0.99541436"
                           z3="5.49645"
                           zFract="0.66426156"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45307"
                           xFract="0.84318058"
                           y3="1.44854"
                           yFract="0.1638762"
                           z3="6.81017"
                           zFract="0.82302835"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11267"
                           xFract="0.69153847"
                           y3="2.9620"
                           yFract="0.33509693"
                           z3="0.19322"
                           zFract="0.02335118"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2957"
                           xFract="0.825377"
                           y3="4.66894"
                           yFract="0.52820643"
                           z3="1.74459"
                           zFract="0.21083865"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03302"
                           xFract="0.68252751"
                           y3="2.7552"
                           yFract="0.31170124"
                           z3="3.05707"
                           zFract="0.36945557"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47461"
                           xFract="0.84561744"
                           y3="4.54109"
                           yFract="0.51374251"
                           z3="4.15614"
                           zFract="0.5022813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03843"
                           xFract="0.68313955"
                           y3="2.74605"
                           yFract="0.31066608"
                           z3="5.48339"
                           zFract="0.66268322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55338"
                           xFract="0.85452885"
                           y3="4.41126"
                           yFract="0.49905458"
                           z3="6.55329"
                           zFract="0.79198367"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11787"
                           xFract="0.69212676"
                           y3="5.73691"
                           yFract="0.649028"
                           z3="8.02409"
                           zFract="0.96973402"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02067"
                           xFract="0.79426231"
                           y3="7.40086"
                           yFract="0.83727396"
                           z3="1.33788"
                           zFract="0.16168659"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68622"
                           xFract="0.64329334"
                           y3="5.99432"
                           yFract="0.6781493"
                           z3="3.0864"
                           zFract="0.37300019"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30662"
                           xFract="0.8266124"
                           y3="7.18909"
                           yFract="0.813316"
                           z3="4.30909"
                           zFract="0.52076574"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70526"
                           xFract="0.64544737"
                           y3="5.78194"
                           yFract="0.65412233"
                           z3="5.54543"
                           zFract="0.67018093"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32387"
                           xFract="0.82856392"
                           y3="7.13798"
                           yFract="0.80753382"
                           z3="6.6902"
                           zFract="0.80852963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28s29;s12s18s30;;s8s10s14s16s26s32;s16s33;s10s12s16s18s28s30s34;s18s31s34s35;s36;s7;s20s22s38;s38s39;s34s36s37;s40;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s13s32;s26s28s32s34s44s46s50;s41s46s51;s28s30s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63236"
                           xFract="0.97659599"
                           y3="8.65701"
                           yFract="0.97938469"
                           z3="8.26197"
                           zFract="0.99848249"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26361"
                           xFract="0.1429547"
                           y3="1.57613"
                           yFract="0.17831071"
                           z3="1.29717"
                           zFract="0.15676667"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03676"
                           xFract="0.00415873"
                           y3="8.6244"
                           yFract="0.97569546"
                           z3="2.63246"
                           zFract="0.31814025"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45066"
                           xFract="0.16411604"
                           y3="1.32784"
                           yFract="0.15022117"
                           z3="3.95574"
                           zFract="0.47806239"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05757"
                           xFract="0.00651301"
                           y3="8.54037"
                           yFract="0.96618898"
                           z3="5.48676"
                           zFract="0.6630905"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32326"
                           xFract="0.14970303"
                           y3="1.50831"
                           yFract="0.1706381"
                           z3="7.18171"
                           zFract="0.86793001"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64699"
                           xFract="0.97825111"
                           y3="3.18473"
                           yFract="0.36029482"
                           z3="0.29577"
                           zFract="0.03574464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49615"
                           xFract="0.16926241"
                           y3="4.49741"
                           yFract="0.5088009"
                           z3="1.34252"
                           zFract="0.16224735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02335"
                           xFract="0.00264163"
                           y3="3.04714"
                           yFract="0.34472899"
                           z3="2.65418"
                           zFract="0.32076518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43292"
                           xFract="0.16210908"
                           y3="4.7336"
                           yFract="0.53552155"
                           z3="3.7827"
                           zFract="0.45715002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13357"
                           xFract="0.01511104"
                           y3="2.82967"
                           yFract="0.32012617"
                           z3="5.41205"
                           zFract="0.65406158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37577"
                           xFract="0.15564359"
                           y3="4.47223"
                           yFract="0.50595224"
                           z3="6.9247"
                           zFract="0.83686962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66956"
                           xFract="0.9808045"
                           y3="5.90127"
                           yFract="0.66762237"
                           z3="0.18126"
                           zFract="0.02190578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53511"
                           xFract="0.17367004"
                           y3="7.5231"
                           yFract="0.85110321"
                           z3="1.09581"
                           zFract="0.13243174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00493"
                           xFract="0.00055774"
                           y3="6.18427"
                           yFract="0.69963872"
                           z3="2.68915"
                           zFract="0.3249914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6820"
                           xFract="0.19028799"
                           y3="7.47978"
                           yFract="0.84620233"
                           z3="4.15515"
                           zFract="0.50216165"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16931"
                           xFract="0.01915438"
                           y3="5.94634"
                           yFract="0.67272123"
                           z3="5.45042"
                           zFract="0.6586987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72833"
                           xFract="0.1955294"
                           y3="7.2210"
                           yFract="0.81692604"
                           z3="6.81384"
                           zFract="0.82347188"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07246"
                           xFract="0.34759349"
                           y3="0.3057"
                           yFract="0.03458445"
                           z3="8.23161"
                           zFract="0.9948134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58433"
                           xFract="0.51863434"
                           y3="1.56338"
                           yFract="0.17686828"
                           z3="1.55993"
                           zFract="0.18852196"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05116"
                           xFract="0.34518378"
                           y3="8.82433"
                           yFract="0.99831394"
                           z3="2.50496"
                           zFract="0.30273152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26808"
                           xFract="0.48285635"
                           y3="1.59284"
                           yFract="0.18020115"
                           z3="4.1769"
                           zFract="0.5047902"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68409"
                           xFract="0.30365642"
                           y3="0.26796"
                           yFract="0.03031485"
                           z3="5.77003"
                           zFract="0.69732448"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41321"
                           xFract="0.49927519"
                           y3="1.7696"
                           yFract="0.20019835"
                           z3="6.72119"
                           zFract="0.81227486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97155"
                           xFract="0.33617734"
                           y3="3.25286"
                           yFract="0.3680025"
                           z3="0.13485"
                           zFract="0.016297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.67818"
                           xFract="0.52925177"
                           y3="4.31618"
                           yFract="0.488298"
                           z3="1.75605"
                           zFract="0.21222362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76876"
                           xFract="0.3132353"
                           y3="2.90749"
                           yFract="0.3289301"
                           z3="2.5497"
                           zFract="0.30813847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42757"
                           xFract="0.50089977"
                           y3="4.21276"
                           yFract="0.47659789"
                           z3="4.33432"
                           zFract="0.52381486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.48014"
                           xFract="0.28058315"
                           y3="2.84521"
                           yFract="0.32188424"
                           z3="5.55336"
                           zFract="0.67113929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42244"
                           xFract="0.5003194"
                           y3="4.15685"
                           yFract="0.47027268"
                           z3="6.78227"
                           zFract="0.81965655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.14518"
                           xFract="0.35582045"
                           y3="5.6710"
                           yFract="0.64157147"
                           z3="8.25633"
                           zFract="0.99780088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65766"
                           xFract="0.5269303"
                           y3="7.22653"
                           yFract="0.81755166"
                           z3="1.23824"
                           zFract="0.14964481"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03031"
                           xFract="0.34282497"
                           y3="6.04221"
                           yFract="0.68356719"
                           z3="2.51271"
                           zFract="0.30366812"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.10232"
                           xFract="0.46410359"
                           y3="7.56519"
                           yFract="0.85586493"
                           z3="4.23582"
                           zFract="0.51191085"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96067"
                           xFract="0.33494646"
                           y3="5.74261"
                           yFract="0.64967285"
                           z3="5.46527"
                           zFract="0.66049337"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41323"
                           xFract="0.49927745"
                           y3="7.37715"
                           yFract="0.8345916"
                           z3="6.71529"
                           zFract="0.81156183"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78709"
                           xFract="0.65470496"
                           y3="8.83738"
                           yFract="0.99979031"
                           z3="8.09215"
                           zFract="0.97795926"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3878"
                           xFract="0.83579645"
                           y3="1.20611"
                           yFract="0.13644961"
                           z3="1.5762"
                           zFract="0.19048824"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76328"
                           xFract="0.65201129"
                           y3="0.02832"
                           yFract="0.0032039"
                           z3="3.03268"
                           zFract="0.36650797"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.57816"
                           xFract="0.85733226"
                           y3="1.3949"
                           yFract="0.1578078"
                           z3="4.17078"
                           zFract="0.50405058"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96047"
                           xFract="0.67431978"
                           y3="8.79602"
                           yFract="0.99511117"
                           z3="5.49812"
                           zFract="0.66446338"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46288"
                           xFract="0.8442904"
                           y3="1.43775"
                           yFract="0.16265551"
                           z3="6.81828"
                           zFract="0.82400846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11072"
                           xFract="0.69131786"
                           y3="2.96437"
                           yFract="0.33536505"
                           z3="0.19946"
                           zFract="0.02410531"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29125"
                           xFract="0.82487356"
                           y3="4.6678"
                           yFract="0.52807746"
                           z3="1.75325"
                           zFract="0.21188523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03869"
                           xFract="0.68316896"
                           y3="2.75155"
                           yFract="0.3112883"
                           z3="3.06067"
                           zFract="0.36989064"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47188"
                           xFract="0.84530859"
                           y3="4.5411"
                           yFract="0.51374364"
                           z3="4.16068"
                           zFract="0.50282997"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04792"
                           xFract="0.68421317"
                           y3="2.74738"
                           yFract="0.31081654"
                           z3="5.47876"
                           zFract="0.66212367"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55333"
                           xFract="0.85452319"
                           y3="4.40098"
                           yFract="0.49789159"
                           z3="6.56934"
                           zFract="0.79392336"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11647"
                           xFract="0.69196837"
                           y3="5.73683"
                           yFract="0.64901894"
                           z3="8.01567"
                           zFract="0.96871644"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02334"
                           xFract="0.79456437"
                           y3="7.40494"
                           yFract="0.83773553"
                           z3="1.35507"
                           zFract="0.16376405"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6892"
                           xFract="0.64363047"
                           y3="5.98419"
                           yFract="0.67700327"
                           z3="3.08944"
                           zFract="0.37336758"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30264"
                           xFract="0.82616213"
                           y3="7.20801"
                           yFract="0.81545645"
                           z3="4.32874"
                           zFract="0.5231405"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69994"
                           xFract="0.64484551"
                           y3="5.77478"
                           yFract="0.6533123"
                           z3="5.54578"
                           zFract="0.67022323"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32183"
                           xFract="0.82833314"
                           y3="7.14128"
                           yFract="0.80790716"
                           z3="6.69219"
                           zFract="0.80877013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s16s17;s6;;s14s16;s20;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28s29;s12s18s30;s21;s8s10s14s16s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s36;s7;s20s22s38;s38s39;s34s36s37;s40;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s13s32;s26s28s32s34s44s46s50;s41s46s51;s28s30s36s46s48s49s51s52;s1s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64554"
                           xFract="0.97808707"
                           y3="8.64677"
                           yFract="0.97822622"
                           z3="8.25822"
                           zFract="0.99802929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27977"
                           xFract="0.14478292"
                           y3="1.57694"
                           yFract="0.17840235"
                           z3="1.31197"
                           zFract="0.15855529"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04927"
                           xFract="0.00557401"
                           y3="8.63382"
                           yFract="0.97676116"
                           z3="2.6236"
                           zFract="0.3170695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44774"
                           xFract="0.16378569"
                           y3="1.33272"
                           yFract="0.15077325"
                           z3="3.96085"
                           zFract="0.47867995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05436"
                           xFract="0.00614985"
                           y3="8.54638"
                           yFract="0.9668689"
                           z3="5.48165"
                           zFract="0.66247294"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30899"
                           xFract="0.14808863"
                           y3="1.50562"
                           yFract="0.17033377"
                           z3="7.19267"
                           zFract="0.86925455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65535"
                           xFract="0.9791969"
                           y3="3.18095"
                           yFract="0.35986718"
                           z3="0.28445"
                           zFract="0.03437659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48076"
                           xFract="0.16752131"
                           y3="4.50864"
                           yFract="0.51007138"
                           z3="1.34829"
                           zFract="0.16294467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02425"
                           xFract="0.00274345"
                           y3="3.0186"
                           yFract="0.3415002"
                           z3="2.65355"
                           zFract="0.32068904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43184"
                           xFract="0.1619869"
                           y3="4.74846"
                           yFract="0.53720269"
                           z3="3.79336"
                           zFract="0.45843831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11807"
                           xFract="0.01335749"
                           y3="2.83056"
                           yFract="0.32022686"
                           z3="5.4044"
                           zFract="0.65313706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37087"
                           xFract="0.15508924"
                           y3="4.50479"
                           yFract="0.50963582"
                           z3="6.92648"
                           zFract="0.83708474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66342"
                           xFract="0.98010987"
                           y3="5.9111"
                           yFract="0.66873446"
                           z3="0.18649"
                           zFract="0.02253785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53087"
                           xFract="0.17319036"
                           y3="7.53951"
                           yFract="0.85295971"
                           z3="1.09388"
                           zFract="0.1321985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00656"
                           xFract="0.00074215"
                           y3="6.18523"
                           yFract="0.69974733"
                           z3="2.68732"
                           zFract="0.32477024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67416"
                           xFract="0.18940104"
                           y3="7.47825"
                           yFract="0.84602924"
                           z3="4.14985"
                           zFract="0.50152113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17965"
                           xFract="0.02032416"
                           y3="5.95449"
                           yFract="0.67364325"
                           z3="5.44266"
                           zFract="0.65776089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72299"
                           xFract="0.19492527"
                           y3="7.22178"
                           yFract="0.81701428"
                           z3="6.80692"
                           zFract="0.82263557"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07695"
                           xFract="0.34810145"
                           y3="0.28945"
                           yFract="0.03274605"
                           z3="8.23393"
                           zFract="0.99509378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57581"
                           xFract="0.51767045"
                           y3="1.55903"
                           yFract="0.17637615"
                           z3="1.55786"
                           zFract="0.1882718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0572"
                           xFract="0.34586709"
                           y3="8.80932"
                           yFract="0.99661583"
                           z3="2.52459"
                           zFract="0.30510386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2736"
                           xFract="0.48348084"
                           y3="1.59984"
                           yFract="0.18099307"
                           z3="4.18474"
                           zFract="0.50573769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.68758"
                           xFract="0.30405125"
                           y3="0.27775"
                           yFract="0.03142241"
                           z3="5.75048"
                           zFract="0.69496181"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41412"
                           xFract="0.49937814"
                           y3="1.7687"
                           yFract="0.20009654"
                           z3="6.72066"
                           zFract="0.81221081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96058"
                           xFract="0.33493628"
                           y3="3.24734"
                           yFract="0.36737801"
                           z3="0.11622"
                           zFract="0.01404552"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.69201"
                           xFract="0.53081639"
                           y3="4.29961"
                           yFract="0.4864234"
                           z3="1.77191"
                           zFract="0.21414035"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74451"
                           xFract="0.31049185"
                           y3="2.90984"
                           yFract="0.32919596"
                           z3="2.55008"
                           zFract="0.3081844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40756"
                           xFract="0.498636"
                           y3="4.20739"
                           yFract="0.47599037"
                           z3="4.32452"
                           zFract="0.5226305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.48704"
                           xFract="0.28136376"
                           y3="2.82792"
                           yFract="0.31992819"
                           z3="5.5395"
                           zFract="0.66946427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4318"
                           xFract="0.50137832"
                           y3="4.15929"
                           yFract="0.47054872"
                           z3="6.77358"
                           zFract="0.81860634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13921"
                           xFract="0.35514505"
                           y3="5.65551"
                           yFract="0.63981905"
                           z3="8.25177"
                           zFract="0.99724979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65725"
                           xFract="0.52688392"
                           y3="7.23108"
                           yFract="0.81806641"
                           z3="1.22582"
                           zFract="0.14814382"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02886"
                           xFract="0.34266093"
                           y3="6.04959"
                           yFract="0.6844021"
                           z3="2.51626"
                           zFract="0.30409715"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.10882"
                           xFract="0.46483895"
                           y3="7.57405"
                           yFract="0.85686728"
                           z3="4.23257"
                           zFract="0.51151808"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95979"
                           xFract="0.33484691"
                           y3="5.7461"
                           yFract="0.65006768"
                           z3="5.45425"
                           zFract="0.65916157"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41923"
                           xFract="0.49995625"
                           y3="7.36833"
                           yFract="0.83359377"
                           z3="6.70935"
                           zFract="0.81084396"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77687"
                           xFract="0.65354875"
                           y3="0.00402"
                           yFract="0.00045479"
                           z3="8.08911"
                           zFract="0.97759187"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39761"
                           xFract="0.83690628"
                           y3="1.19672"
                           yFract="0.1353873"
                           z3="1.58578"
                           zFract="0.19164601"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76573"
                           xFract="0.65228846"
                           y3="0.02696"
                           yFract="0.00305004"
                           z3="3.03534"
                           zFract="0.36682944"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.58962"
                           xFract="0.85862875"
                           y3="1.40231"
                           yFract="0.15864611"
                           z3="4.15026"
                           zFract="0.50157068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9655"
                           xFract="0.67488884"
                           y3="8.79441"
                           yFract="0.99492903"
                           z3="5.5000"
                           zFract="0.66469059"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47329"
                           xFract="0.84546811"
                           y3="1.42685"
                           yFract="0.16142237"
                           z3="6.82734"
                           zFract="0.82510339"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10871"
                           xFract="0.69109047"
                           y3="2.96686"
                           yFract="0.33564675"
                           z3="0.20502"
                           zFract="0.02477725"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28559"
                           xFract="0.82423323"
                           y3="4.6662"
                           yFract="0.52789645"
                           z3="1.76108"
                           zFract="0.21283151"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04492"
                           xFract="0.68387378"
                           y3="2.74887"
                           yFract="0.31098511"
                           z3="3.06312"
                           zFract="0.37018673"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46903"
                           xFract="0.84498616"
                           y3="4.5408"
                           yFract="0.5137097"
                           z3="4.16517"
                           zFract="0.5033726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05819"
                           xFract="0.68537504"
                           y3="2.74995"
                           yFract="0.31110729"
                           z3="5.47382"
                           zFract="0.66152666"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55303"
                           xFract="0.85448925"
                           y3="4.39025"
                           yFract="0.49667768"
                           z3="6.58699"
                           zFract="0.79605641"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11337"
                           xFract="0.69161766"
                           y3="5.73572"
                           yFract="0.64889337"
                           z3="8.00858"
                           zFract="0.96785959"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02683"
                           xFract="0.7949592"
                           y3="7.40879"
                           yFract="0.83817109"
                           z3="1.3731"
                           zFract="0.16594303"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69202"
                           xFract="0.6439495"
                           y3="5.97443"
                           yFract="0.6758991"
                           z3="3.09224"
                           zFract="0.37370597"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29866"
                           xFract="0.82571187"
                           y3="7.22753"
                           yFract="0.81766479"
                           z3="4.34672"
                           zFract="0.52531343"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69488"
                           xFract="0.64427306"
                           y3="5.76774"
                           yFract="0.65251585"
                           z3="5.54574"
                           zFract="0.6702184"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32024"
                           xFract="0.82815326"
                           y3="7.14576"
                           yFract="0.80841399"
                           z3="6.69538"
                           zFract="0.80915565"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s16s17;s6;;s14s16;s20;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28s29;s12s18s30;s21;s8s10s14s16s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s24;s7;s20s22s38;s38s39;s34s36;s37s40;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65871"
                           xFract="0.97957702"
                           y3="8.63656"
                           yFract="0.97707115"
                           z3="8.25371"
                           zFract="0.99748425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29646"
                           xFract="0.14667109"
                           y3="1.57595"
                           yFract="0.17829035"
                           z3="1.32659"
                           zFract="0.16032216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06193"
                           xFract="0.00700626"
                           y3="8.64304"
                           yFract="0.97780424"
                           z3="2.61573"
                           zFract="0.31611838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44449"
                           xFract="0.16341802"
                           y3="1.33729"
                           yFract="0.15129027"
                           z3="3.96549"
                           zFract="0.47924071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05144"
                           xFract="0.00581951"
                           y3="8.55407"
                           yFract="0.96773889"
                           z3="5.47738"
                           zFract="0.6619569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29339"
                           xFract="0.14632377"
                           y3="1.50356"
                           yFract="0.17010072"
                           z3="7.2035"
                           zFract="0.87056339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66296"
                           xFract="0.98005783"
                           y3="3.17681"
                           yFract="0.35939881"
                           z3="0.2713"
                           zFract="0.03278737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46453"
                           xFract="0.16568518"
                           y3="4.52129"
                           yFract="0.5115025"
                           z3="1.35425"
                           zFract="0.16366495"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0246"
                           xFract="0.00278305"
                           y3="2.98993"
                           yFract="0.33825671"
                           z3="2.65462"
                           zFract="0.32081835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43143"
                           xFract="0.16194051"
                           y3="4.76169"
                           yFract="0.53869942"
                           z3="3.80525"
                           zFract="0.45987525"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10247"
                           xFract="0.01159263"
                           y3="2.83228"
                           yFract="0.32042145"
                           z3="5.3967"
                           zFract="0.65220649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36563"
                           xFract="0.15449643"
                           y3="4.53719"
                           yFract="0.51330129"
                           z3="6.9288"
                           zFract="0.83736512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6576"
                           xFract="0.97945144"
                           y3="5.92124"
                           yFract="0.66988161"
                           z3="0.19065"
                           zFract="0.02304059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52765"
                           xFract="0.17282607"
                           y3="7.55484"
                           yFract="0.85469402"
                           z3="1.09202"
                           zFract="0.13197371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00822"
                           xFract="0.00092994"
                           y3="6.1868"
                           yFract="0.69992494"
                           z3="2.68536"
                           zFract="0.32453337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66634"
                           xFract="0.18851635"
                           y3="7.47621"
                           yFract="0.84579845"
                           z3="4.14386"
                           zFract="0.50079723"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19027"
                           xFract="0.02152562"
                           y3="5.96274"
                           yFract="0.67457659"
                           z3="5.43474"
                           zFract="0.65680373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71707"
                           xFract="0.19425553"
                           y3="7.22287"
                           yFract="0.81713759"
                           z3="6.80161"
                           zFract="0.82199384"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08215"
                           xFract="0.34868974"
                           y3="0.2724"
                           yFract="0.03081715"
                           z3="8.23664"
                           zFract="0.99542129"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56716"
                           xFract="0.51669186"
                           y3="1.55491"
                           yFract="0.17591005"
                           z3="1.55466"
                           zFract="0.18788507"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06281"
                           xFract="0.34650176"
                           y3="8.79468"
                           yFract="0.99495957"
                           z3="2.5441"
                           zFract="0.3074617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27818"
                           xFract="0.48399898"
                           y3="1.60629"
                           yFract="0.18172277"
                           z3="4.1928"
                           zFract="0.50671176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.6922"
                           xFract="0.30457392"
                           y3="0.28722"
                           yFract="0.03249377"
                           z3="5.73005"
                           zFract="0.69249278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41472"
                           xFract="0.49944602"
                           y3="1.76655"
                           yFract="0.1998533"
                           z3="6.7215"
                           zFract="0.81231232"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95014"
                           xFract="0.33375518"
                           y3="3.23951"
                           yFract="0.36649219"
                           z3="0.09704"
                           zFract="0.01172756"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.70524"
                           xFract="0.53231312"
                           y3="4.28295"
                           yFract="0.48453862"
                           z3="1.78653"
                           zFract="0.21590721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72116"
                           xFract="0.30785022"
                           y3="2.91244"
                           yFract="0.32949011"
                           z3="2.55215"
                           zFract="0.30843456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38662"
                           xFract="0.49626701"
                           y3="4.20121"
                           yFract="0.47529121"
                           z3="4.31329"
                           zFract="0.52127332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.49543"
                           xFract="0.28231294"
                           y3="2.8116"
                           yFract="0.31808188"
                           z3="5.52517"
                           zFract="0.66773245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44151"
                           xFract="0.50247683"
                           y3="4.16215"
                           yFract="0.47087228"
                           z3="6.76529"
                           zFract="0.81760447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13366"
                           xFract="0.35451716"
                           y3="5.64111"
                           yFract="0.63818995"
                           z3="8.24708"
                           zFract="0.99668299"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65595"
                           xFract="0.52673685"
                           y3="7.23608"
                           yFract="0.81863207"
                           z3="1.21301"
                           zFract="0.1465957"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0275"
                           xFract="0.34250707"
                           y3="6.05689"
                           yFract="0.68522797"
                           z3="2.52043"
                           zFract="0.30460111"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.11615"
                           xFract="0.46566821"
                           y3="7.58252"
                           yFract="0.85782551"
                           z3="4.22997"
                           zFract="0.51120386"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95913"
                           xFract="0.33477224"
                           y3="5.74925"
                           yFract="0.65042404"
                           z3="5.44313"
                           zFract="0.65781769"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42427"
                           xFract="0.50052643"
                           y3="7.35965"
                           yFract="0.83261179"
                           z3="6.70458"
                           zFract="0.81026749"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76703"
                           xFract="0.65243553"
                           y3="0.01091"
                           yFract="0.00123427"
                           z3="8.08602"
                           zFract="0.97721843"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40658"
                           xFract="0.83792107"
                           y3="1.18845"
                           yFract="0.1344517"
                           z3="1.59427"
                           zFract="0.19267205"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7686"
                           xFract="0.65261315"
                           y3="0.02505"
                           yFract="0.00283396"
                           z3="3.03737"
                           zFract="0.36707477"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.60164"
                           xFract="0.8599886"
                           y3="1.40833"
                           yFract="0.15932716"
                           z3="4.12956"
                           zFract="0.49906903"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96988"
                           xFract="0.67538435"
                           y3="8.79406"
                           yFract="0.99488943"
                           z3="5.50215"
                           zFract="0.66495042"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48417"
                           xFract="0.84669898"
                           y3="1.41595"
                           yFract="0.16018923"
                           z3="6.83724"
                           zFract="0.82629983"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10669"
                           xFract="0.69086194"
                           y3="2.96939"
                           yFract="0.33593297"
                           z3="0.20987"
                           zFract="0.02536338"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2789"
                           xFract="0.82347638"
                           y3="4.66408"
                           yFract="0.52765661"
                           z3="1.76798"
                           zFract="0.21366539"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05164"
                           xFract="0.68463402"
                           y3="2.74714"
                           yFract="0.31078939"
                           z3="3.06433"
                           zFract="0.37033297"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46616"
                           xFract="0.84466147"
                           y3="4.54023"
                           yFract="0.51364522"
                           z3="4.16966"
                           zFract="0.50391523"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06919"
                           xFract="0.68661949"
                           y3="2.75367"
                           yFract="0.31152814"
                           z3="5.4687"
                           zFract="0.66090789"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55255"
                           xFract="0.85443495"
                           y3="4.37922"
                           yFract="0.49542984"
                           z3="6.60601"
                           zFract="0.79835503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10857"
                           xFract="0.69107463"
                           y3="5.7336"
                           yFract="0.64865353"
                           z3="8.00297"
                           zFract="0.96718161"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.03103"
                           xFract="0.79543436"
                           y3="7.41239"
                           yFract="0.83857837"
                           z3="1.39181"
                           zFract="0.16820418"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69467"
                           xFract="0.6442493"
                           y3="5.96521"
                           yFract="0.67485603"
                           z3="3.09484"
                           zFract="0.37402019"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29466"
                           xFract="0.82525934"
                           y3="7.24731"
                           yFract="0.81990254"
                           z3="4.36269"
                           zFract="0.52724345"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69019"
                           xFract="0.64374247"
                           y3="5.7608"
                           yFract="0.65173072"
                           z3="5.54522"
                           zFract="0.67015555"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31912"
                           xFract="0.82802655"
                           y3="7.15135"
                           yFract="0.8090464"
                           z3="6.69981"
                           zFract="0.80969103"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s16s17;s6;;s14s16;s20;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28s29;s12s18s30;s21;s8s10s14s16s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67164"
                           xFract="0.98103982"
                           y3="8.62648"
                           yFract="0.97593077"
                           z3="8.24847"
                           zFract="0.99685098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31359"
                           xFract="0.14860904"
                           y3="1.57303"
                           yFract="0.17796"
                           z3="1.34069"
                           zFract="0.16202619"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07474"
                           xFract="0.00845548"
                           y3="8.65191"
                           yFract="0.97880772"
                           z3="2.60899"
                           zFract="0.31530384"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44088"
                           xFract="0.16300961"
                           y3="1.34145"
                           yFract="0.1517609"
                           z3="3.9696"
                           zFract="0.47973741"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04892"
                           xFract="0.00553442"
                           y3="8.56345"
                           yFract="0.96880007"
                           z3="5.4740"
                           zFract="0.66154841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27675"
                           xFract="0.14444126"
                           y3="1.50206"
                           yFract="0.16993102"
                           z3="7.21399"
                           zFract="0.87183114"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66985"
                           xFract="0.98083731"
                           y3="3.17231"
                           yFract="0.35888972"
                           z3="0.25656"
                           zFract="0.031006"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44765"
                           xFract="0.16377551"
                           y3="4.53518"
                           yFract="0.5130739"
                           z3="1.36035"
                           zFract="0.16440215"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02435"
                           xFract="0.00275476"
                           y3="2.96158"
                           yFract="0.33504941"
                           z3="2.65732"
                           zFract="0.32114465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43165"
                           xFract="0.1619654"
                           y3="4.77306"
                           yFract="0.53998574"
                           z3="3.81818"
                           zFract="0.46143787"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08703"
                           xFract="0.00984588"
                           y3="2.83486"
                           yFract="0.32071333"
                           z3="5.38912"
                           zFract="0.65129043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36009"
                           xFract="0.15386968"
                           y3="4.56909"
                           yFract="0.5169102"
                           z3="6.93157"
                           zFract="0.83769988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65208"
                           xFract="0.97882695"
                           y3="5.93164"
                           yFract="0.67105819"
                           z3="0.19375"
                           zFract="0.02341524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52562"
                           xFract="0.17259641"
                           y3="7.56884"
                           yFract="0.85627787"
                           z3="1.09028"
                           zFract="0.13176343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00982"
                           xFract="0.00111096"
                           y3="6.1890"
                           yFract="0.70017383"
                           z3="2.68335"
                           zFract="0.32429045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65863"
                           xFract="0.1876441"
                           y3="7.47371"
                           yFract="0.84551562"
                           z3="4.13722"
                           zFract="0.49999476"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20081"
                           xFract="0.02271803"
                           y3="5.97104"
                           yFract="0.67551559"
                           z3="5.42675"
                           zFract="0.65583812"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71072"
                           xFract="0.19353714"
                           y3="7.2244"
                           yFract="0.81731069"
                           z3="6.79791"
                           zFract="0.82154669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08797"
                           xFract="0.34934816"
                           y3="0.25469"
                           yFract="0.02881358"
                           z3="8.23957"
                           zFract="0.99577539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55839"
                           xFract="0.51569969"
                           y3="1.55109"
                           yFract="0.17547789"
                           z3="1.55043"
                           zFract="0.18737386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06792"
                           xFract="0.34707987"
                           y3="8.7806"
                           yFract="0.99336668"
                           z3="2.56325"
                           zFract="0.30977603"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28186"
                           xFract="0.48441531"
                           y3="1.61214"
                           yFract="0.18238459"
                           z3="4.20092"
                           zFract="0.50769309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.69787"
                           xFract="0.30521538"
                           y3="0.29623"
                           yFract="0.03351309"
                           z3="5.70907"
                           zFract="0.68995729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4151"
                           xFract="0.49948901"
                           y3="1.76321"
                           yFract="0.19947544"
                           z3="6.7237"
                           zFract="0.8125782"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94015"
                           xFract="0.332625"
                           y3="3.22955"
                           yFract="0.36536539"
                           z3="0.07753"
                           zFract="0.00936972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.71764"
                           xFract="0.53371596"
                           y3="4.2663"
                           yFract="0.48265497"
                           z3="1.79977"
                           zFract="0.21750731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.69902"
                           xFract="0.30534548"
                           y3="2.91544"
                           yFract="0.3298295"
                           z3="2.55593"
                           zFract="0.30889138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36491"
                           xFract="0.49381092"
                           y3="4.19425"
                           yFract="0.47450381"
                           z3="4.30074"
                           zFract="0.51975662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.50501"
                           xFract="0.28339674"
                           y3="2.79651"
                           yFract="0.31637472"
                           z3="5.51067"
                           zFract="0.66598009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45146"
                           xFract="0.50360249"
                           y3="4.16529"
                           yFract="0.47122751"
                           z3="6.7575"
                           zFract="0.81666303"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.1286"
                           xFract="0.35394472"
                           y3="5.62794"
                           yFract="0.6367"
                           z3="8.24237"
                           zFract="0.99611377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65377"
                           xFract="0.52649022"
                           y3="7.24144"
                           yFract="0.81923846"
                           z3="1.19994"
                           zFract="0.14501615"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02631"
                           xFract="0.34237245"
                           y3="6.06405"
                           yFract="0.68603799"
                           z3="2.5251"
                           zFract="0.30516549"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.12431"
                           xFract="0.46659136"
                           y3="7.59041"
                           yFract="0.85871812"
                           z3="4.22818"
                           zFract="0.51098754"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95874"
                           xFract="0.33472812"
                           y3="5.75211"
                           yFract="0.6507476"
                           z3="5.43204"
                           zFract="0.65647743"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42826"
                           xFract="0.50097783"
                           y3="7.35118"
                           yFract="0.83165356"
                           z3="6.70105"
                           zFract="0.80984088"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75766"
                           xFract="0.65137548"
                           y3="0.01877"
                           yFract="0.00212349"
                           z3="8.08293"
                           zFract="0.976845"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41454"
                           xFract="0.8388216"
                           y3="1.18136"
                           yFract="0.1336496"
                           z3="1.60142"
                           zFract="0.19353615"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77186"
                           xFract="0.65298196"
                           y3="0.02269"
                           yFract="0.00256696"
                           z3="3.03875"
                           zFract="0.36724155"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.61408"
                           xFract="0.86139596"
                           y3="1.41278"
                           yFract="0.1598306"
                           z3="4.10892"
                           zFract="0.49657463"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9735"
                           xFract="0.67579389"
                           y3="8.79515"
                           yFract="0.99501275"
                           z3="5.50461"
                           zFract="0.66524772"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49538"
                           xFract="0.84796719"
                           y3="1.40517"
                           yFract="0.15896967"
                           z3="6.84788"
                           zFract="0.82758571"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1047"
                           xFract="0.69063681"
                           y3="2.9719"
                           yFract="0.33621694"
                           z3="0.21397"
                           zFract="0.02585888"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27138"
                           xFract="0.82262563"
                           y3="4.66139"
                           yFract="0.52735229"
                           z3="1.77386"
                           zFract="0.21437601"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05875"
                           xFract="0.68543839"
                           y3="2.7463"
                           yFract="0.31069436"
                           z3="3.06427"
                           zFract="0.37032571"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46334"
                           xFract="0.84434244"
                           y3="4.53944"
                           yFract="0.51355584"
                           z3="4.17419"
                           zFract="0.50446269"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.08088"
                           xFract="0.687942"
                           y3="2.75844"
                           yFract="0.31206778"
                           z3="5.46351"
                           zFract="0.66028067"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55193"
                           xFract="0.8543648"
                           y3="4.36808"
                           yFract="0.49416955"
                           z3="6.62619"
                           zFract="0.80079384"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10214"
                           xFract="0.69034719"
                           y3="5.73054"
                           yFract="0.64830734"
                           z3="7.99894"
                           zFract="0.96669457"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.03585"
                           xFract="0.79597965"
                           y3="7.41575"
                           yFract="0.83895849"
                           z3="1.41102"
                           zFract="0.17052577"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69714"
                           xFract="0.64452874"
                           y3="5.95672"
                           yFract="0.67389554"
                           z3="3.09726"
                           zFract="0.37431265"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29069"
                           xFract="0.82481021"
                           y3="7.26703"
                           yFract="0.8221335"
                           z3="4.37633"
                           zFract="0.52889188"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68603"
                           xFract="0.64327184"
                           y3="5.75399"
                           yFract="0.65096029"
                           z3="5.5441"
                           zFract="0.6700202"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3185"
                           xFract="0.82795641"
                           y3="7.15794"
                           yFract="0.80979193"
                           z3="6.70548"
                           zFract="0.81037626"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s12s16s17;s6;;s14s16;s20;s4s6s19s22;s19s22s23;s2s8;s25;s2s4s8s9s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28s29;s12s18s30;s21;s8s10s14s16s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68414"
                           xFract="0.98245396"
                           y3="8.61658"
                           yFract="0.97481077"
                           z3="8.24253"
                           zFract="0.99613311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33106"
                           xFract="0.15058546"
                           y3="1.56805"
                           yFract="0.1773966"
                           z3="1.35395"
                           zFract="0.16362869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08766"
                           xFract="0.00991715"
                           y3="8.6603"
                           yFract="0.9797569"
                           z3="2.6035"
                           zFract="0.31464035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43689"
                           xFract="0.16255821"
                           y3="1.3451"
                           yFract="0.15217383"
                           z3="3.97313"
                           zFract="0.48016402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04689"
                           xFract="0.00530476"
                           y3="8.57449"
                           yFract="0.97004904"
                           z3="5.47157"
                           zFract="0.66125474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25937"
                           xFract="0.14247502"
                           y3="1.50106"
                           yFract="0.16981789"
                           z3="7.22397"
                           zFract="0.87303725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67605"
                           xFract="0.98153873"
                           y3="3.16745"
                           yFract="0.35833989"
                           z3="0.24051"
                           zFract="0.02906632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43029"
                           xFract="0.16181154"
                           y3="4.5501"
                           yFract="0.51476183"
                           z3="1.36652"
                           zFract="0.16514781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02351"
                           xFract="0.00265973"
                           y3="2.93398"
                           yFract="0.33192697"
                           z3="2.66148"
                           zFract="0.3216474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43249"
                           xFract="0.16206043"
                           y3="4.78239"
                           yFract="0.54104126"
                           z3="3.83191"
                           zFract="0.46309718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07199"
                           xFract="0.00814437"
                           y3="2.83834"
                           yFract="0.32110703"
                           z3="5.3818"
                           zFract="0.65040578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35432"
                           xFract="0.15321691"
                           y3="4.60015"
                           yFract="0.52042408"
                           z3="6.93469"
                           zFract="0.83807694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6468"
                           xFract="0.97822962"
                           y3="5.94226"
                           yFract="0.67225965"
                           z3="0.19581"
                           zFract="0.02366419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52495"
                           xFract="0.17252062"
                           y3="7.58133"
                           yFract="0.85769088"
                           z3="1.08875"
                           zFract="0.13157852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01126"
                           xFract="0.00127387"
                           y3="6.19186"
                           yFract="0.70049739"
                           z3="2.68135"
                           zFract="0.32404875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65112"
                           xFract="0.18679448"
                           y3="7.4708"
                           yFract="0.84518641"
                           z3="4.13002"
                           zFract="0.49912462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21088"
                           xFract="0.02385727"
                           y3="5.97938"
                           yFract="0.67645911"
                           z3="5.41877"
                           zFract="0.65487371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70407"
                           xFract="0.19278482"
                           y3="7.22644"
                           yFract="0.81754148"
                           z3="6.79582"
                           zFract="0.82129411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09433"
                           xFract="0.35006768"
                           y3="0.23644"
                           yFract="0.02674893"
                           z3="8.24259"
                           zFract="0.99614036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5495"
                           xFract="0.51469395"
                           y3="1.54758"
                           yFract="0.17508079"
                           z3="1.54528"
                           zFract="0.18675147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07249"
                           xFract="0.34759688"
                           y3="8.76729"
                           yFract="0.99186089"
                           z3="2.58181"
                           zFract="0.31201906"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28473"
                           xFract="0.48473999"
                           y3="1.61735"
                           yFract="0.18297401"
                           z3="4.20896"
                           zFract="0.50866474"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.70447"
                           xFract="0.30596205"
                           y3="0.30464"
                           yFract="0.03446453"
                           z3="5.68787"
                           zFract="0.68739521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41533"
                           xFract="0.49951503"
                           y3="1.75879"
                           yFract="0.1989754"
                           z3="6.72723"
                           zFract="0.81300481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93052"
                           xFract="0.33153553"
                           y3="3.2176"
                           yFract="0.36401346"
                           z3="0.05789"
                           zFract="0.00699617"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.72896"
                           xFract="0.53499661"
                           y3="4.24975"
                           yFract="0.48078264"
                           z3="1.81152"
                           zFract="0.21892733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.67836"
                           xFract="0.30300817"
                           y3="2.91902"
                           yFract="0.33023452"
                           z3="2.56138"
                           zFract="0.30955003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3426"
                           xFract="0.49128694"
                           y3="4.18656"
                           yFract="0.47363383"
                           z3="4.2870"
                           zFract="0.5180961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.51552"
                           xFract="0.28458576"
                           y3="2.7829"
                           yFract="0.31483499"
                           z3="5.49627"
                           zFract="0.66423981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4615"
                           xFract="0.50473834"
                           y3="4.16857"
                           yFract="0.47159858"
                           z3="6.75026"
                           zFract="0.81578805"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12414"
                           xFract="0.35344015"
                           y3="5.6161"
                           yFract="0.63536052"
                           z3="8.23773"
                           zFract="0.99555302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65075"
                           xFract="0.52614856"
                           y3="7.24703"
                           yFract="0.81987086"
                           z3="1.18672"
                           zFract="0.14341848"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02535"
                           xFract="0.34226384"
                           y3="6.0710"
                           yFract="0.68682426"
                           z3="2.53017"
                           zFract="0.30577822"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.13329"
                           xFract="0.46760729"
                           y3="7.59755"
                           yFract="0.85952589"
                           z3="4.22735"
                           zFract="0.51088723"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95867"
                           xFract="0.3347202"
                           y3="5.75476"
                           yFract="0.6510474"
                           z3="5.42108"
                           zFract="0.65515288"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43117"
                           xFract="0.50130704"
                           y3="7.34299"
                           yFract="0.83072701"
                           z3="6.69876"
                           zFract="0.80956413"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74887"
                           xFract="0.65038105"
                           y3="0.02753"
                           yFract="0.00311452"
                           z3="8.07988"
                           zFract="0.9764764"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42137"
                           xFract="0.83959429"
                           y3="1.17551"
                           yFract="0.13298778"
                           z3="1.60703"
                           zFract="0.19421413"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77545"
                           xFract="0.6533881"
                           y3="0.01997"
                           yFract="0.00225925"
                           z3="3.03944"
                           zFract="0.36732494"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.62679"
                           xFract="0.86283386"
                           y3="1.4155"
                           yFract="0.16013832"
                           z3="4.08857"
                           zFract="0.49411527"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97628"
                           xFract="0.6761084"
                           y3="8.79782"
                           yFract="0.99531481"
                           z3="5.50742"
                           zFract="0.66558732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50678"
                           xFract="0.8492569"
                           y3="1.39463"
                           yFract="0.15777726"
                           z3="6.85915"
                           zFract="0.82894772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1028"
                           xFract="0.69042186"
                           y3="2.97431"
                           yFract="0.33648958"
                           z3="0.2173"
                           zFract="0.02626132"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26323"
                           xFract="0.8217036"
                           y3="4.65811"
                           yFract="0.52698121"
                           z3="1.77864"
                           zFract="0.21495368"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06617"
                           xFract="0.68627783"
                           y3="2.7463"
                           yFract="0.31069436"
                           z3="3.06292"
                           zFract="0.37016256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46065"
                           xFract="0.84403812"
                           y3="4.53848"
                           yFract="0.51344723"
                           z3="4.17879"
                           zFract="0.50501861"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09317"
                           xFract="0.6893324"
                           y3="2.76411"
                           yFract="0.31270924"
                           z3="5.45837"
                           zFract="0.65965948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55121"
                           xFract="0.85428335"
                           y3="4.35698"
                           yFract="0.49291378"
                           z3="6.64733"
                           zFract="0.80334867"/>
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                           id="a49"
                           x3="6.09413"
                           xFract="0.689441"
                           y3="5.72661"
                           yFract="0.64786274"
                           z3="7.99656"
                           zFract="0.96640694"/>
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                           id="a50"
                           x3="7.04116"
                           xFract="0.79658038"
                           y3="7.41886"
                           yFract="0.83931033"
                           z3="1.43055"
                           zFract="0.17288602"/>
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                           id="a51"
                           x3="5.69939"
                           xFract="0.64478328"
                           y3="5.9491"
                           yFract="0.67303347"
                           z3="3.09952"
                           zFract="0.37458578"/>
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                           id="a52"
                           x3="7.28677"
                           xFract="0.82436673"
                           y3="7.28637"
                           yFract="0.82432148"
                           z3="4.38741"
                           zFract="0.53023093"/>
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                           id="a53"
                           x3="5.6825"
                           xFract="0.64287248"
                           y3="5.74734"
                           yFract="0.65020796"
                           z3="5.54229"
                           zFract="0.66980145"/>
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                           id="a54"
                           x3="7.31834"
                           xFract="0.8279383"
                           y3="7.16541"
                           yFract="0.81063703"
                           z3="6.71238"
                           zFract="0.81121015"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;s11;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s12s16s17;s6;;s14s16;s20;s4s6s19s22;s19s22s23;s2s8;;s2s4s8s9s10s20s22s25s26;s22s26;s4s6s11s12s22s23s24s28;s24s28;s12s18s30;s21;s8s10s14s16s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6960"
                           xFract="0.98379571"
                           y3="8.60691"
                           yFract="0.97371678"
                           z3="8.23595"
                           zFract="0.9953379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34877"
                           xFract="0.15258902"
                           y3="1.56094"
                           yFract="0.17659224"
                           z3="1.36607"
                           zFract="0.16509343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10065"
                           xFract="0.01138673"
                           y3="8.6681"
                           yFract="0.98063933"
                           z3="2.59933"
                           zFract="0.3141364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43252"
                           xFract="0.16206383"
                           y3="1.34818"
                           yFract="0.15252227"
                           z3="3.97604"
                           zFract="0.4805157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04543"
                           xFract="0.00513959"
                           y3="8.58715"
                           yFract="0.97148129"
                           z3="5.47013"
                           zFract="0.66108071"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24157"
                           xFract="0.14046127"
                           y3="1.50049"
                           yFract="0.16975341"
                           z3="7.23324"
                           zFract="0.87415755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68162"
                           xFract="0.98216887"
                           y3="3.16223"
                           yFract="0.35774935"
                           z3="0.22344"
                           zFract="0.02700336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41264"
                           xFract="0.15981476"
                           y3="4.56579"
                           yFract="0.51653687"
                           z3="1.37269"
                           zFract="0.16589348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02208"
                           xFract="0.00249795"
                           y3="2.90757"
                           yFract="0.32893916"
                           z3="2.66691"
                           zFract="0.32230363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4339"
                           xFract="0.16221995"
                           y3="4.78952"
                           yFract="0.54184789"
                           z3="3.8462"
                           zFract="0.46482417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05759"
                           xFract="0.00651527"
                           y3="2.84271"
                           yFract="0.32160141"
                           z3="5.37488"
                           zFract="0.64956948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34834"
                           xFract="0.15254038"
                           y3="4.63009"
                           yFract="0.52381126"
                           z3="6.93813"
                           zFract="0.83849267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.64172"
                           xFract="0.97765491"
                           y3="5.95305"
                           yFract="0.67348034"
                           z3="0.19686"
                           zFract="0.02379109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52578"
                           xFract="0.17261451"
                           y3="7.5921"
                           yFract="0.85890932"
                           z3="1.08748"
                           zFract="0.13142504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01247"
                           xFract="0.00141076"
                           y3="6.19535"
                           yFract="0.70089222"
                           z3="2.67941"
                           zFract="0.32381429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64389"
                           xFract="0.18597653"
                           y3="7.46757"
                           yFract="0.84482099"
                           z3="4.12234"
                           zFract="0.49819647"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2201"
                           xFract="0.02490035"
                           y3="5.98778"
                           yFract="0.67740942"
                           z3="5.41087"
                           zFract="0.65391897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69726"
                           xFract="0.19201439"
                           y3="7.2291"
                           yFract="0.81784241"
                           z3="6.7953"
                           zFract="0.82123126"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10114"
                           xFract="0.35083811"
                           y3="0.21782"
                           yFract="0.02464241"
                           z3="8.24556"
                           zFract="0.99649929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5405"
                           xFract="0.51367576"
                           y3="1.54444"
                           yFract="0.17472556"
                           z3="1.53933"
                           zFract="0.18603239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07646"
                           xFract="0.34804602"
                           y3="8.75494"
                           yFract="0.99046371"
                           z3="2.59954"
                           zFract="0.31416178"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28692"
                           xFract="0.48498775"
                           y3="1.62186"
                           yFract="0.18348424"
                           z3="4.21676"
                           zFract="0.5096074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.71188"
                           xFract="0.30680036"
                           y3="0.31229"
                           yFract="0.03532999"
                           z3="5.66675"
                           zFract="0.6848428"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41549"
                           xFract="0.49953313"
                           y3="1.75339"
                           yFract="0.19836448"
                           z3="6.73201"
                           zFract="0.81358249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92116"
                           xFract="0.33047662"
                           y3="3.20387"
                           yFract="0.36246016"
                           z3="0.03831"
                           zFract="0.00462987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.73898"
                           xFract="0.5361302"
                           y3="4.23342"
                           yFract="0.47893519"
                           z3="1.82168"
                           zFract="0.22015519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.65941"
                           xFract="0.30086432"
                           y3="2.92336"
                           yFract="0.33072551"
                           z3="2.56848"
                           zFract="0.31040809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31987"
                           xFract="0.48871545"
                           y3="4.17822"
                           yFract="0.47269031"
                           z3="4.27221"
                           zFract="0.51630869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.52666"
                           xFract="0.28584605"
                           y3="2.77097"
                           yFract="0.31348533"
                           z3="5.48223"
                           zFract="0.66254303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47148"
                           xFract="0.50586739"
                           y3="4.17185"
                           yFract="0.47196966"
                           z3="6.74366"
                           zFract="0.81499042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12038"
                           xFract="0.35301477"
                           y3="5.60565"
                           yFract="0.63417829"
                           z3="8.23326"
                           zFract="0.9950128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64693"
                           xFract="0.5257164"
                           y3="7.25277"
                           yFract="0.82052024"
                           z3="1.17346"
                           zFract="0.14181597"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02469"
                           xFract="0.34218917"
                           y3="6.07766"
                           yFract="0.68757772"
                           z3="2.53555"
                           zFract="0.3064284"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.1431"
                           xFract="0.46871711"
                           y3="7.60377"
                           yFract="0.86022957"
                           z3="4.22763"
                           zFract="0.51092107"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95898"
                           xFract="0.33475527"
                           y3="5.75728"
                           yFract="0.65133249"
                           z3="5.41039"
                           zFract="0.65386097"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43298"
                           xFract="0.50151181"
                           y3="7.33514"
                           yFract="0.82983892"
                           z3="6.69774"
                           zFract="0.80944086"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74075"
                           xFract="0.64946242"
                           y3="0.03713"
                           yFract="0.00420059"
                           z3="8.07694"
                           zFract="0.97612109"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42695"
                           xFract="0.84022557"
                           y3="1.17092"
                           yFract="0.1324685"
                           z3="1.61087"
                           zFract="0.1946782"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77931"
                           xFract="0.65382479"
                           y3="0.01702"
                           yFract="0.00192551"
                           z3="3.03945"
                           zFract="0.36732615"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.63957"
                           xFract="0.86427969"
                           y3="1.41632"
                           yFract="0.16023109"
                           z3="4.06876"
                           zFract="0.49172118"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97812"
                           xFract="0.67631656"
                           y3="8.80221"
                           yFract="0.99581146"
                           z3="5.51065"
                           zFract="0.66597767"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51821"
                           xFract="0.85054999"
                           y3="1.38445"
                           yFract="0.15662557"
                           z3="6.87094"
                           zFract="0.83037257"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10102"
                           xFract="0.69022048"
                           y3="2.97655"
                           yFract="0.336743"
                           z3="0.21984"
                           zFract="0.02656829"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.25467"
                           xFract="0.82073519"
                           y3="4.65423"
                           yFract="0.52654226"
                           z3="1.78226"
                           zFract="0.21539117"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.0738"
                           xFract="0.68714103"
                           y3="2.74702"
                           yFract="0.31077582"
                           z3="3.06028"
                           zFract="0.36984351"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45818"
                           xFract="0.84375868"
                           y3="4.53742"
                           yFract="0.51332732"
                           z3="4.18347"
                           zFract="0.50558421"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.10597"
                           xFract="0.69078048"
                           y3="2.77054"
                           yFract="0.31343668"
                           z3="5.45339"
                           zFract="0.65905764"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55041"
                           xFract="0.85419284"
                           y3="4.3461"
                           yFract="0.4916829"
                           z3="6.6692"
                           zFract="0.80599172"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08463"
                           xFract="0.68836625"
                           y3="5.72189"
                           yFract="0.64732875"
                           z3="7.99587"
                           zFract="0.96632355"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.04685"
                           xFract="0.7972241"
                           y3="7.42172"
                           yFract="0.83963389"
                           z3="1.45023"
                           zFract="0.17526441"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70138"
                           xFract="0.64500842"
                           y3="5.94248"
                           yFract="0.67228454"
                           z3="3.10163"
                           zFract="0.37484078"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28294"
                           xFract="0.82393343"
                           y3="7.30504"
                           yFract="0.82643365"
                           z3="4.39574"
                           zFract="0.53123764"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67974"
                           xFract="0.64256024"
                           y3="5.74088"
                           yFract="0.64947713"
                           z3="5.53971"
                           zFract="0.66948965"/>
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                           id="a54"
                           x3="7.31863"
                           xFract="0.82797111"
                           y3="7.17367"
                           yFract="0.8115715"
                           z3="6.72046"
                           zFract="0.81218664"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.70705"
                           xFract="0.98504582"
                           y3="8.59753"
                           yFract="0.9726556"
                           z3="8.22879"
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                     <atom elementType="Cu"
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                           xFract="0.15460843"
                           y3="1.55167"
                           yFract="0.1755435"
                           z3="1.37678"
                           zFract="0.16638776"/>
                     <atom elementType="Cu"
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                           xFract="0.01285971"
                           y3="8.67523"
                           yFract="0.98144596"
                           z3="2.59653"
                           zFract="0.31379801"/>
                     <atom elementType="Cu"
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                           y3="1.35061"
                           yFract="0.15279719"
                           z3="3.97831"
                           zFract="0.48079004"/>
                     <atom elementType="Cu"
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                           x3="0.04463"
                           xFract="0.00504908"
                           y3="8.60133"
                           yFract="0.97308551"
                           z3="5.46968"
                           zFract="0.66102633"/>
                     <atom elementType="Cu"
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                           x3="1.22368"
                           xFract="0.13843734"
                           y3="1.5003"
                           yFract="0.16973191"
                           z3="7.24163"
                           zFract="0.87517151"/>
                     <atom elementType="Cu"
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                           x3="8.68664"
                           xFract="0.98273679"
                           y3="3.15664"
                           yFract="0.35711694"
                           z3="0.20569"
                           zFract="0.02485822"/>
                     <atom elementType="Cu"
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                           x3="1.39486"
                           xFract="0.15780328"
                           y3="4.58202"
                           yFract="0.518373"
                           z3="1.37881"
                           zFract="0.1666331"/>
                     <atom elementType="Cu"
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                           x3="0.02012"
                           xFract="0.00227622"
                           y3="2.88274"
                           yFract="0.32613009"
                           z3="2.67336"
                           zFract="0.32308313"/>
                     <atom elementType="Cu"
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                           x3="1.43583"
                           xFract="0.16243829"
                           y3="4.79432"
                           yFract="0.54239092"
                           z3="3.8608"
                           zFract="0.46658862"/>
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                           x3="0.04399"
                           xFract="0.00497668"
                           y3="2.84798"
                           yFract="0.32219762"
                           z3="5.36848"
                           zFract="0.64879602"/>
                     <atom elementType="Cu"
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                           xFract="0.15184461"
                           y3="4.65865"
                           yFract="0.52704231"
                           z3="6.94185"
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                           y3="5.96397"
                           yFract="0.67471574"
                           z3="0.19693"
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                           y3="7.60097"
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                           z3="1.08656"
                           zFract="0.13131386"/>
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                           xFract="0.00151484"
                           y3="6.19943"
                           yFract="0.7013538"
                           z3="2.67763"
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                           y3="7.23244"
                           yFract="0.81822027"
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                           yFract="0.02250874"
                           z3="8.24833"
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                           y3="1.54167"
                           yFract="0.17441218"
                           z3="1.53271"
                           zFract="0.18523235"/>
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                           xFract="0.34842388"
                           y3="8.74373"
                           yFract="0.9891955"
                           z3="2.61622"
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                           xFract="0.48517442"
                           y3="1.62566"
                           yFract="0.18391414"
                           z3="4.22417"
                           zFract="0.51050292"/>
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                           xFract="0.30771673"
                           y3="0.3190"
                           yFract="0.0360891"
                           z3="5.64601"
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                           y3="1.74714"
                           yFract="0.19765741"
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                           y3="4.21742"
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                           z3="1.83013"
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                           yFract="0.33132171"
                           z3="2.57717"
                           zFract="0.3114583"/>
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                           xFract="0.48611229"
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                           yFract="0.4716823"
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                           y3="2.76091"
                           yFract="0.31234722"
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                           y3="4.17497"
                           yFract="0.47232263"
                           z3="6.73772"
                           zFract="0.81427256"/>
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                           y3="5.59663"
                           yFract="0.63315784"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s19s22;s19s22s23;s2s8;;s2s4s8s9s10s20s22s25s26;s22s26s27;s4s6s11s12s22s23s24s28;s24s28;s12s18s30;s21;s8s10s14s16s21s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71714"
                           xFract="0.98618732"
                           y3="8.58845"
                           yFract="0.97162837"
                           z3="8.22115"
                           zFract="0.99354928"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38456"
                           xFract="0.15663802"
                           y3="1.54024"
                           yFract="0.1742504"
                           z3="1.3859"
                           zFract="0.16748994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12663"
                           xFract="0.0143259"
                           y3="8.68162"
                           yFract="0.98216887"
                           z3="2.59511"
                           zFract="0.3136264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42262"
                           xFract="0.16094382"
                           y3="1.35234"
                           yFract="0.1529929"
                           z3="3.97996"
                           zFract="0.48098945"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04454"
                           xFract="0.0050389"
                           y3="8.61691"
                           yFract="0.9748481"
                           z3="5.47022"
                           zFract="0.66109159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.20601"
                           xFract="0.1364383"
                           y3="1.50043"
                           yFract="0.16974662"
                           z3="7.2490"
                           zFract="0.87606219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69123"
                           xFract="0.98325607"
                           y3="3.15071"
                           yFract="0.35644607"
                           z3="0.18758"
                           zFract="0.02266957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37711"
                           xFract="0.15579518"
                           y3="4.59854"
                           yFract="0.52024194"
                           z3="1.38481"
                           zFract="0.16735821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0177"
                           xFract="0.00200244"
                           y3="2.85987"
                           yFract="0.32354276"
                           z3="2.68055"
                           zFract="0.32395206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43823"
                           xFract="0.16270981"
                           y3="4.79668"
                           yFract="0.54265791"
                           z3="3.87545"
                           zFract="0.46835912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03136"
                           xFract="0.00354782"
                           y3="2.85409"
                           yFract="0.32288886"
                           z3="5.3627"
                           zFract="0.64809749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33589"
                           xFract="0.15113188"
                           y3="4.68561"
                           yFract="0.53009234"
                           z3="6.94581"
                           zFract="0.83942082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.63192"
                           xFract="0.97654621"
                           y3="5.97498"
                           yFract="0.67596133"
                           z3="0.19607"
                           zFract="0.02369562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53236"
                           xFract="0.17335892"
                           y3="7.60782"
                           yFract="0.86068775"
                           z3="1.08604"
                           zFract="0.13125101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01397"
                           xFract="0.00158045"
                           y3="6.20405"
                           yFract="0.70187647"
                           z3="2.67605"
                           zFract="0.32340823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63053"
                           xFract="0.18446509"
                           y3="7.46041"
                           yFract="0.84401097"
                           z3="4.10597"
                           zFract="0.49621811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23472"
                           xFract="0.02655434"
                           y3="6.00491"
                           yFract="0.67934737"
                           z3="5.39566"
                           zFract="0.6520808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68367"
                           xFract="0.19047692"
                           y3="7.23653"
                           yFract="0.81868298"
                           z3="6.79876"
                           zFract="0.82164941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11579"
                           xFract="0.3524955"
                           y3="0.18002"
                           yFract="0.02036602"
                           z3="8.2508"
                           zFract="0.99713256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52221"
                           xFract="0.51160658"
                           y3="1.53932"
                           yFract="0.17414632"
                           z3="1.52552"
                           zFract="0.18436342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08247"
                           xFract="0.34872594"
                           y3="8.73381"
                           yFract="0.98807323"
                           z3="2.63168"
                           zFract="0.31804599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28987"
                           xFract="0.48532149"
                           y3="1.6287"
                           yFract="0.18425806"
                           z3="4.23102"
                           zFract="0.51133076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.72868"
                           xFract="0.30870097"
                           y3="0.32463"
                           yFract="0.03672604"
                           z3="5.62588"
                           zFract="0.67990354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41594"
                           xFract="0.49958404"
                           y3="1.74018"
                           yFract="0.19687001"
                           z3="6.74505"
                           zFract="0.81515841"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90293"
                           xFract="0.32841422"
                           y3="3.17186"
                           yFract="0.35883881"
                           z3="8.27443"
                           zFract="0.99998832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.75434"
                           xFract="0.5378679"
                           y3="4.20187"
                           yFract="0.47536588"
                           z3="1.83681"
                           zFract="0.22198369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62732"
                           xFract="0.29723392"
                           y3="2.93497"
                           yFract="0.33203897"
                           z3="2.58735"
                           zFract="0.31268858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27376"
                           xFract="0.48349894"
                           y3="4.15993"
                           yFract="0.47062112"
                           z3="4.24004"
                           zFract="0.51242085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.54994"
                           xFract="0.28847976"
                           y3="2.75284"
                           yFract="0.31143424"
                           z3="5.45615"
                           zFract="0.65939119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49075"
                           xFract="0.50804745"
                           y3="4.17778"
                           yFract="0.47264053"
                           z3="6.7325"
                           zFract="0.81364171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11521"
                           xFract="0.35242988"
                           y3="5.58903"
                           yFract="0.63229804"
                           z3="8.2252"
                           zFract="0.99403873"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63713"
                           xFract="0.5246077"
                           y3="7.26433"
                           yFract="0.82182805"
                           z3="1.14729"
                           zFract="0.13865325"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02445"
                           xFract="0.34216202"
                           y3="6.08985"
                           yFract="0.6889568"
                           z3="2.54687"
                           zFract="0.30779646"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.16528"
                           xFract="0.47122638"
                           y3="7.61286"
                           yFract="0.86125794"
                           z3="4.23205"
                           zFract="0.51145524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9609"
                           xFract="0.33497248"
                           y3="5.76227"
                           yFract="0.65189702"
                           z3="5.39033"
                           zFract="0.65143666"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43333"
                           xFract="0.50155141"
                           y3="7.32065"
                           yFract="0.82819964"
                           z3="6.69949"
                           zFract="0.80965235"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72687"
                           xFract="0.64789215"
                           y3="0.05846"
                           yFract="0.0066137"
                           z3="8.07155"
                           zFract="0.97546969"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43405"
                           xFract="0.84102881"
                           y3="1.16541"
                           yFract="0.13184514"
                           z3="1.61258"
                           zFract="0.19488486"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78757"
                           xFract="0.65475926"
                           y3="0.01088"
                           yFract="0.00123088"
                           z3="3.03735"
                           zFract="0.36707236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.66456"
                           xFract="0.86710686"
                           y3="1.41173"
                           yFract="0.15971181"
                           z3="4.03181"
                           zFract="0.48725567"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97878"
                           xFract="0.67639123"
                           y3="8.81651"
                           yFract="0.99742925"
                           z3="5.5185"
                           zFract="0.66692636"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54049"
                           xFract="0.85307057"
                           y3="1.36565"
                           yFract="0.15449869"
                           z3="6.89564"
                           zFract="0.83335764"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09793"
                           xFract="0.6898709"
                           y3="2.98028"
                           yFract="0.33716498"
                           z3="0.2224"
                           zFract="0.02687767"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.23719"
                           xFract="0.81875764"
                           y3="4.64476"
                           yFract="0.5254709"
                           z3="1.78587"
                           zFract="0.21582745"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08946"
                           xFract="0.68891268"
                           y3="2.75017"
                           yFract="0.31113218"
                           z3="3.0514"
                           zFract="0.36877034"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45411"
                           xFract="0.84329823"
                           y3="4.53527"
                           yFract="0.51308408"
                           z3="4.19306"
                           zFract="0.50674318"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13264"
                           xFract="0.69379771"
                           y3="2.78506"
                           yFract="0.31507936"
                           z3="5.44426"
                           zFract="0.65795425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54851"
                           xFract="0.85397789"
                           y3="4.32564"
                           yFract="0.48936822"
                           z3="6.71431"
                           zFract="0.81144339"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06155"
                           xFract="0.68575516"
                           y3="5.71051"
                           yFract="0.64604131"
                           z3="7.99954"
                           zFract="0.96676708"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05893"
                           xFract="0.79859074"
                           y3="7.42665"
                           yFract="0.84019163"
                           z3="1.48933"
                           zFract="0.17998975"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7044"
                           xFract="0.64535007"
                           y3="5.93259"
                           yFract="0.67116566"
                           z3="3.1054"
                           zFract="0.37529639"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27583"
                           xFract="0.82312906"
                           y3="7.33945"
                           yFract="0.83032652"
                           z3="4.40384"
                           zFract="0.53221654"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67689"
                           xFract="0.64223781"
                           y3="5.72878"
                           yFract="0.64810823"
                           z3="5.53204"
                           zFract="0.66856271"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32025"
                           xFract="0.82815439"
                           y3="7.19203"
                           yFract="0.8136486"
                           z3="6.73987"
                           zFract="0.81453239"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8s9;s4s6s9;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s19s22;s19s22s23;s6s12s24;;s2s4s8s9s10s20s22s26;s22s26s27;s4s6s11s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72619"
                           xFract="0.98721116"
                           y3="8.57968"
                           yFract="0.9706362"
                           z3="8.21313"
                           zFract="0.99258004"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40252"
                           xFract="0.15866987"
                           y3="1.52674"
                           yFract="0.17272312"
                           z3="1.39326"
                           zFract="0.16837942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13945"
                           xFract="0.01577625"
                           y3="8.68722"
                           yFract="0.98280241"
                           z3="2.59502"
                           zFract="0.31361552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41715"
                           xFract="0.16032499"
                           y3="1.35335"
                           yFract="0.15310717"
                           z3="3.98103"
                           zFract="0.48111876"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04521"
                           xFract="0.0051147"
                           y3="8.63376"
                           yFract="0.97675438"
                           z3="5.47174"
                           zFract="0.66127529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.18884"
                           xFract="0.13449582"
                           y3="1.50079"
                           yFract="0.16978735"
                           z3="7.25518"
                           zFract="0.87680906"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69547"
                           xFract="0.98373575"
                           y3="3.14446"
                           yFract="0.35573899"
                           z3="0.16947"
                           zFract="0.02048093"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35952"
                           xFract="0.15380519"
                           y3="4.61513"
                           yFract="0.5221188"
                           z3="1.39066"
                           zFract="0.1680652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01496"
                           xFract="0.00169245"
                           y3="2.83929"
                           yFract="0.3212145"
                           z3="2.68816"
                           zFract="0.32487175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44102"
                           xFract="0.16302545"
                           y3="4.79655"
                           yFract="0.54264321"
                           z3="3.88992"
                           zFract="0.47010786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01981"
                           xFract="0.00224114"
                           y3="2.86102"
                           yFract="0.32367286"
                           z3="5.35761"
                           zFract="0.64748235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32945"
                           xFract="0.15040331"
                           y3="4.71081"
                           yFract="0.53294327"
                           z3="6.9500"
                           zFract="0.8399272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.62709"
                           xFract="0.97599979"
                           y3="5.98605"
                           yFract="0.6772137"
                           z3="0.19434"
                           zFract="0.02348654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53822"
                           xFract="0.17402188"
                           y3="7.61252"
                           yFract="0.86121947"
                           z3="1.0860"
                           zFract="0.13124618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01416"
                           xFract="0.00160195"
                           y3="6.2091"
                           yFract="0.70244779"
                           z3="2.67477"
                           zFract="0.32325354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62453"
                           xFract="0.1837863"
                           y3="7.45664"
                           yFract="0.84358446"
                           z3="4.09751"
                           zFract="0.4951957"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23954"
                           xFract="0.02709963"
                           y3="6.01372"
                           yFract="0.68034406"
                           z3="5.3885"
                           zFract="0.6512155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67711"
                           xFract="0.18973478"
                           y3="7.2414"
                           yFract="0.81923393"
                           z3="6.80259"
                           zFract="0.82211228"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12346"
                           xFract="0.35336322"
                           y3="0.16112"
                           yFract="0.01822782"
                           z3="8.25282"
                           zFract="0.99737669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51293"
                           xFract="0.51055671"
                           y3="1.53739"
                           yFract="0.17392798"
                           z3="1.51789"
                           zFract="0.18344131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08448"
                           xFract="0.34895333"
                           y3="8.7253"
                           yFract="0.98711048"
                           z3="2.64578"
                           zFract="0.31975001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29101"
                           xFract="0.48545046"
                           y3="1.63098"
                           yFract="0.184516"
                           z3="4.23717"
                           zFract="0.512074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.73784"
                           xFract="0.30973726"
                           y3="0.32903"
                           yFract="0.03722382"
                           z3="5.6066"
                           zFract="0.6775735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41635"
                           xFract="0.49963043"
                           y3="1.73263"
                           yFract="0.19601586"
                           z3="6.75311"
                           zFract="0.81613248"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89392"
                           xFract="0.3273949"
                           y3="3.15401"
                           yFract="0.3568194"
                           z3="8.25584"
                           zFract="0.99774166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.75938"
                           xFract="0.53843809"
                           y3="4.18691"
                           yFract="0.47367342"
                           z3="1.84162"
                           zFract="0.222565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.61436"
                           xFract="0.29576773"
                           y3="2.94248"
                           yFract="0.33288859"
                           z3="2.59893"
                           zFract="0.31408806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2507"
                           xFract="0.48089011"
                           y3="4.15018"
                           yFract="0.46951809"
                           z3="4.22299"
                           zFract="0.51036031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.56163"
                           xFract="0.28980228"
                           y3="2.74689"
                           yFract="0.31076111"
                           z3="5.44451"
                           zFract="0.65798446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49975"
                           xFract="0.50906563"
                           y3="4.18012"
                           yFract="0.47290526"
                           z3="6.72802"
                           zFract="0.81310028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11394"
                           xFract="0.3522862"
                           y3="5.58283"
                           yFract="0.63159662"
                           z3="8.22179"
                           zFract="0.99362662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63129"
                           xFract="0.52394701"
                           y3="7.27001"
                           yFract="0.82247064"
                           z3="1.1346"
                           zFract="0.13711963"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02495"
                           xFract="0.34221859"
                           y3="6.09524"
                           yFract="0.68956658"
                           z3="2.55267"
                           zFract="0.3084974"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.17764"
                           xFract="0.47262469"
                           y3="7.61548"
                           yFract="0.86155434"
                           z3="4.23637"
                           zFract="0.51197732"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96261"
                           xFract="0.33516594"
                           y3="5.7649"
                           yFract="0.65219456"
                           z3="5.38122"
                           zFract="0.65033569"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43193"
                           xFract="0.50139302"
                           y3="7.31407"
                           yFract="0.82745523"
                           z3="6.7022"
                           zFract="0.80997986"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72125"
                           xFract="0.64725635"
                           y3="0.07002"
                           yFract="0.0079215"
                           z3="8.06919"
                           zFract="0.97518448"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43551"
                           xFract="0.84119398"
                           y3="1.16438"
                           yFract="0.13172862"
                           z3="1.61016"
                           zFract="0.1945924"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79182"
                           xFract="0.65524007"
                           y3="0.00792"
                           yFract="0.00089601"
                           z3="3.03525"
                           zFract="0.36681856"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.67631"
                           xFract="0.86843616"
                           y3="1.40611"
                           yFract="0.15907601"
                           z3="4.01517"
                           zFract="0.48524467"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97751"
                           xFract="0.67624755"
                           y3="8.82649"
                           yFract="0.9985583"
                           z3="5.5232"
                           zFract="0.66749437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55103"
                           xFract="0.85426299"
                           y3="1.35722"
                           yFract="0.15354499"
                           z3="6.90836"
                           zFract="0.83489488"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09666"
                           xFract="0.68972723"
                           y3="2.98164"
                           yFract="0.33731884"
                           z3="0.22239"
                           zFract="0.02687646"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22867"
                           xFract="0.81779376"
                           y3="4.63923"
                           yFract="0.52484528"
                           z3="1.78582"
                           zFract="0.21582141"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09739"
                           xFract="0.68980981"
                           y3="2.75233"
                           yFract="0.31137655"
                           z3="3.04534"
                           zFract="0.36803797"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45262"
                           xFract="0.84312967"
                           y3="4.53435"
                           yFract="0.51298"
                           z3="4.19793"
                           zFract="0.50733174"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14627"
                           xFract="0.6953397"
                           y3="2.79284"
                           yFract="0.31595952"
                           z3="5.44023"
                           zFract="0.65746721"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54737"
                           xFract="0.85384892"
                           y3="4.31635"
                           yFract="0.48831723"
                           z3="6.73714"
                           zFract="0.81420246"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04818"
                           xFract="0.68424259"
                           y3="5.70405"
                           yFract="0.64531048"
                           z3="8.00384"
                           zFract="0.96728675"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.06512"
                           xFract="0.79929102"
                           y3="7.42872"
                           yFract="0.84042581"
                           z3="1.50845"
                           zFract="0.18230046"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70533"
                           xFract="0.64545529"
                           y3="5.9294"
                           yFract="0.67080477"
                           z3="3.10704"
                           zFract="0.37549459"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27266"
                           xFract="0.82277044"
                           y3="7.35486"
                           yFract="0.83206988"
                           z3="4.40363"
                           zFract="0.53219117"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67695"
                           xFract="0.6422446"
                           y3="5.72325"
                           yFract="0.64748261"
                           z3="5.5269"
                           zFract="0.66794153"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32138"
                           xFract="0.82828223"
                           y3="7.20192"
                           yFract="0.81476748"
                           z3="6.75097"
                           zFract="0.81587386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;s4s6s9;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s19s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s22s26;s22s26s27;s4s6s11s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s26s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73414"
                           xFract="0.98811056"
                           y3="8.57122"
                           yFract="0.9696791"
                           z3="8.20488"
                           zFract="0.991583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42049"
                           xFract="0.16070285"
                           y3="1.51128"
                           yFract="0.1709741"
                           z3="1.39879"
                           zFract="0.16904774"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1520"
                           xFract="0.01719606"
                           y3="8.69198"
                           yFract="0.98334092"
                           z3="2.59619"
                           zFract="0.31375692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41141"
                           xFract="0.15967561"
                           y3="1.35364"
                           yFract="0.15313998"
                           z3="3.98157"
                           zFract="0.48118402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04668"
                           xFract="0.005281"
                           y3="8.65171"
                           yFract="0.97878509"
                           z3="5.47421"
                           zFract="0.66157379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17246"
                           xFract="0.13264272"
                           y3="1.50133"
                           yFract="0.16984844"
                           z3="7.26007"
                           zFract="0.87740004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69948"
                           xFract="0.98418941"
                           y3="3.1379"
                           yFract="0.35499684"
                           z3="0.15167"
                           zFract="0.01832975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34221"
                           xFract="0.15184688"
                           y3="4.63158"
                           yFract="0.52397982"
                           z3="1.39632"
                           zFract="0.16874923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01203"
                           xFract="0.00136098"
                           y3="2.82129"
                           yFract="0.31917813"
                           z3="2.69585"
                           zFract="0.32580111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44413"
                           xFract="0.16337729"
                           y3="4.79388"
                           yFract="0.54234114"
                           z3="3.90404"
                           zFract="0.4718143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00943"
                           xFract="0.00106683"
                           y3="2.86868"
                           yFract="0.32453945"
                           z3="5.35328"
                           zFract="0.64695906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3229"
                           xFract="0.1496623"
                           y3="4.7341"
                           yFract="0.53557811"
                           z3="6.9544"
                           zFract="0.84045895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.62225"
                           xFract="0.97545223"
                           y3="5.99715"
                           yFract="0.67846946"
                           z3="0.1918"
                           zFract="0.02317957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54579"
                           xFract="0.17487829"
                           y3="7.61498"
                           yFract="0.86149778"
                           z3="1.08646"
                           zFract="0.13130177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01394"
                           xFract="0.00157706"
                           y3="6.21451"
                           yFract="0.70305983"
                           z3="2.67385"
                           zFract="0.32314235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61905"
                           xFract="0.18316633"
                           y3="7.45285"
                           yFract="0.84315569"
                           z3="4.08902"
                           zFract="0.49416966"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2424"
                           xFract="0.02742319"
                           y3="6.02276"
                           yFract="0.68136677"
                           z3="5.38171"
                           zFract="0.65039491"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67084"
                           xFract="0.18902544"
                           y3="7.24709"
                           yFract="0.81987765"
                           z3="6.80769"
                           zFract="0.82272863"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13126"
                           xFract="0.35424565"
                           y3="0.14239"
                           yFract="0.01610886"
                           z3="8.25431"
                           zFract="0.99755676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50357"
                           xFract="0.5094978"
                           y3="1.53591"
                           yFract="0.17376054"
                           z3="1.50991"
                           zFract="0.1824769"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08584"
                           xFract="0.34910719"
                           y3="8.71831"
                           yFract="0.98631968"
                           z3="2.6584"
                           zFract="0.32127517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29221"
                           xFract="0.48558622"
                           y3="1.63247"
                           yFract="0.18468457"
                           z3="4.2425"
                           zFract="0.51271815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.74739"
                           xFract="0.31081767"
                           y3="0.33208"
                           yFract="0.03756887"
                           z3="5.58834"
                           zFract="0.67536673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41695"
                           xFract="0.49969831"
                           y3="1.72463"
                           yFract="0.19511081"
                           z3="6.76203"
                           zFract="0.81721049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88492"
                           xFract="0.32637672"
                           y3="3.13521"
                           yFract="0.35469252"
                           z3="8.23778"
                           zFract="0.99555906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.76249"
                           xFract="0.53878993"
                           y3="4.17264"
                           yFract="0.47205903"
                           z3="1.8445"
                           zFract="0.22291305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.60347"
                           xFract="0.29453572"
                           y3="2.95121"
                           yFract="0.33387623"
                           z3="2.61175"
                           zFract="0.31563739"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22785"
                           xFract="0.47830505"
                           y3="4.1402"
                           yFract="0.46838903"
                           z3="4.20548"
                           zFract="0.50824418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.57309"
                           xFract="0.29109877"
                           y3="2.74311"
                           yFract="0.31033347"
                           z3="5.43402"
                           zFract="0.65671672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50817"
                           xFract="0.5100182"
                           y3="4.18189"
                           yFract="0.4731055"
                           z3="6.72428"
                           zFract="0.8126483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.1136"
                           xFract="0.35224774"
                           y3="5.57796"
                           yFract="0.63104567"
                           z3="8.21888"
                           zFract="0.99327494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62491"
                           xFract="0.52322523"
                           y3="7.27553"
                           yFract="0.82309512"
                           z3="1.1223"
                           zFract="0.13563314"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02591"
                           xFract="0.34232719"
                           y3="6.10007"
                           yFract="0.69011301"
                           z3="2.55849"
                           zFract="0.30920077"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19087"
                           xFract="0.47412143"
                           y3="7.6167"
                           yFract="0.86169236"
                           z3="4.24216"
                           zFract="0.51267706"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96488"
                           xFract="0.33542275"
                           y3="5.76774"
                           yFract="0.65251585"
                           z3="5.37289"
                           zFract="0.64932898"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42956"
                           xFract="0.5011249"
                           y3="7.30796"
                           yFract="0.82676399"
                           z3="6.70609"
                           zFract="0.81044998"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71659"
                           xFract="0.64672915"
                           y3="0.08205"
                           yFract="0.00928248"
                           z3="8.06713"
                           zFract="0.97493552"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43558"
                           xFract="0.8412019"
                           y3="1.16439"
                           yFract="0.13172975"
                           z3="1.60542"
                           zFract="0.19401956"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79605"
                           xFract="0.65571862"
                           y3="0.0052"
                           yFract="0.00058829"
                           z3="3.03246"
                           zFract="0.36648139"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.68723"
                           xFract="0.86967156"
                           y3="1.39815"
                           yFract="0.15817548"
                           z3="4.00007"
                           zFract="0.4834198"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97519"
                           xFract="0.67598508"
                           y3="8.83835"
                           yFract="0.99990005"
                           z3="5.52841"
                           zFract="0.66812402"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56096"
                           xFract="0.85538639"
                           y3="1.34959"
                           yFract="0.15268179"
                           z3="6.92121"
                           zFract="0.83644784"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09559"
                           xFract="0.68960617"
                           y3="2.98259"
                           yFract="0.33742632"
                           z3="0.2215"
                           zFract="0.0267689"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22055"
                           xFract="0.81687513"
                           y3="4.63327"
                           yFract="0.52417102"
                           z3="1.78452"
                           zFract="0.2156643"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10535"
                           xFract="0.69071034"
                           y3="2.75468"
                           yFract="0.31164241"
                           z3="3.03837"
                           zFract="0.36719563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45156"
                           xFract="0.84300975"
                           y3="4.53362"
                           yFract="0.51289741"
                           z3="4.2028"
                           zFract="0.50792029"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15994"
                           xFract="0.69688622"
                           y3="2.80077"
                           yFract="0.31685666"
                           z3="5.43662"
                           zFract="0.65703093"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54602"
                           xFract="0.85369619"
                           y3="4.30789"
                           yFract="0.48736013"
                           z3="6.7599"
                           zFract="0.81695307"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03376"
                           xFract="0.68261122"
                           y3="5.69723"
                           yFract="0.64453892"
                           z3="8.0097"
                           zFract="0.96799495"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07129"
                           xFract="0.79998905"
                           y3="7.43053"
                           yFract="0.84063058"
                           z3="1.5271"
                           zFract="0.18455436"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70581"
                           xFract="0.64550959"
                           y3="5.9274"
                           yFract="0.67057851"
                           z3="3.10846"
                           zFract="0.3756662"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26981"
                           xFract="0.82244801"
                           y3="7.36896"
                           yFract="0.83366505"
                           z3="4.40071"
                           zFract="0.53183828"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67807"
                           xFract="0.64237131"
                           y3="5.71816"
                           yFract="0.64690677"
                           z3="5.52091"
                           zFract="0.66721762"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32257"
                           xFract="0.82841685"
                           y3="7.21214"
                           yFract="0.81592369"
                           z3="6.76279"
                           zFract="0.81730234"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;s4s6s9;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s26;s22s26s27;s4s6s11s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s34s36;s37;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s41s51;s28s30s36s46s48s49s51s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74098"
                           xFract="0.98888439"
                           y3="8.56303"
                           yFract="0.96875255"
                           z3="8.19654"
                           zFract="0.99057509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43847"
                           xFract="0.16273696"
                           y3="1.49404"
                           yFract="0.16902371"
                           z3="1.40248"
                           zFract="0.16949368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16416"
                           xFract="0.01857175"
                           y3="8.69588"
                           yFract="0.98378213"
                           z3="2.59851"
                           zFract="0.3140373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40549"
                           xFract="0.15900587"
                           y3="1.35321"
                           yFract="0.15309133"
                           z3="3.98166"
                           zFract="0.4811949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04893"
                           xFract="0.00553555"
                           y3="8.67058"
                           yFract="0.9809199"
                           z3="5.47759"
                           zFract="0.66198228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15713"
                           xFract="0.13090841"
                           y3="1.50197"
                           yFract="0.16992084"
                           z3="7.26354"
                           zFract="0.87781939"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70338"
                           xFract="0.98463062"
                           y3="3.13106"
                           yFract="0.35422302"
                           z3="0.13452"
                           zFract="0.01625712"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32529"
                           xFract="0.14993268"
                           y3="4.6477"
                           yFract="0.52580351"
                           z3="1.40172"
                           zFract="0.16940183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00907"
                           xFract="0.00102611"
                           y3="2.8061"
                           yFract="0.31745965"
                           z3="2.70329"
                           zFract="0.32670026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44747"
                           xFract="0.16375515"
                           y3="4.78869"
                           yFract="0.54175399"
                           z3="3.91761"
                           zFract="0.47345427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00029"
                           xFract="0.00003281"
                           y3="2.87701"
                           yFract="0.32548184"
                           z3="5.34975"
                           zFract="0.64653245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31623"
                           xFract="0.14890771"
                           y3="4.75538"
                           yFract="0.53798556"
                           z3="6.95901"
                           zFract="0.84101608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.61733"
                           xFract="0.97489562"
                           y3="6.00824"
                           yFract="0.6797241"
                           z3="0.18854"
                           zFract="0.02278559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55501"
                           xFract="0.17592136"
                           y3="7.61515"
                           yFract="0.86151701"
                           z3="1.08748"
                           zFract="0.13142504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01328"
                           xFract="0.00150239"
                           y3="6.22018"
                           yFract="0.70370129"
                           z3="2.67338"
                           zFract="0.32308555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61412"
                           xFract="0.18260859"
                           y3="7.44909"
                           yFract="0.84273031"
                           z3="4.08065"
                           zFract="0.49315812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24315"
                           xFract="0.02750804"
                           y3="6.03206"
                           yFract="0.6824189"
                           z3="5.37535"
                           zFract="0.64962628"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66493"
                           xFract="0.18835683"
                           y3="7.25358"
                           yFract="0.82061188"
                           z3="6.81394"
                           zFract="0.82348396"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13912"
                           xFract="0.35513487"
                           y3="0.12394"
                           yFract="0.01402158"
                           z3="8.25515"
                           zFract="0.99765827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49411"
                           xFract="0.50842757"
                           y3="1.53489"
                           yFract="0.17364515"
                           z3="1.50169"
                           zFract="0.18148349"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0866"
                           xFract="0.34919317"
                           y3="8.71289"
                           yFract="0.98570651"
                           z3="2.66952"
                           zFract="0.32261906"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29365"
                           xFract="0.48574913"
                           y3="1.63319"
                           yFract="0.18476602"
                           z3="4.24688"
                           zFract="0.51324748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.75721"
                           xFract="0.31192863"
                           y3="0.33368"
                           yFract="0.03774988"
                           z3="5.57126"
                           zFract="0.67330256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41777"
                           xFract="0.49979107"
                           y3="1.71633"
                           yFract="0.19417181"
                           z3="6.7717"
                           zFract="0.81837914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87587"
                           xFract="0.32535287"
                           y3="3.11565"
                           yFract="0.35247966"
                           z3="8.22032"
                           zFract="0.99344897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.76358"
                           xFract="0.53891324"
                           y3="4.15919"
                           yFract="0.47053741"
                           z3="1.84541"
                           zFract="0.22302303"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.59458"
                           xFract="0.29352998"
                           y3="2.96116"
                           yFract="0.3350019"
                           z3="2.62564"
                           zFract="0.31731604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20535"
                           xFract="0.47575958"
                           y3="4.1301"
                           yFract="0.4672464"
                           z3="4.18765"
                           zFract="0.50608937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.58415"
                           xFract="0.29235001"
                           y3="2.74155"
                           yFract="0.31015698"
                           z3="5.42484"
                           zFract="0.65560729"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.51591"
                           xFract="0.51089385"
                           y3="4.18295"
                           yFract="0.47322542"
                           z3="6.72128"
                           zFract="0.81228574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11421"
                           xFract="0.35231675"
                           y3="5.57436"
                           yFract="0.63063839"
                           z3="8.21654"
                           zFract="0.99299215"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6181"
                           xFract="0.5224548"
                           y3="7.28085"
                           yFract="0.82369699"
                           z3="1.11049"
                           zFract="0.13420586"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02735"
                           xFract="0.3424901"
                           y3="6.10427"
                           yFract="0.69058816"
                           z3="2.56429"
                           zFract="0.30990171"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20493"
                           xFract="0.47571206"
                           y3="7.61649"
                           yFract="0.8616686"
                           z3="4.24943"
                           zFract="0.51355566"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96772"
                           xFract="0.33574404"
                           y3="5.77084"
                           yFract="0.65286656"
                           z3="5.36546"
                           zFract="0.64843105"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4263"
                           xFract="0.50075609"
                           y3="7.30232"
                           yFract="0.82612593"
                           z3="6.71111"
                           zFract="0.81105666"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71294"
                           xFract="0.64631622"
                           y3="0.09445"
                           yFract="0.01068532"
                           z3="8.06542"
                           zFract="0.97472887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43432"
                           xFract="0.84105935"
                           y3="1.16536"
                           yFract="0.13183949"
                           z3="1.59831"
                           zFract="0.19316029"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80016"
                           xFract="0.65618359"
                           y3="0.00283"
                           yFract="0.00032016"
                           z3="3.02898"
                           zFract="0.36606082"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.69708"
                           xFract="0.87078591"
                           y3="1.38781"
                           yFract="0.1570057"
                           z3="3.98676"
                           zFract="0.48181124"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97185"
                           xFract="0.67560722"
                           y3="0.0128"
                           yFract="0.00144809"
                           z3="5.53414"
                           zFract="0.6688165"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5701"
                           xFract="0.85642041"
                           y3="1.34283"
                           yFract="0.15191702"
                           z3="6.9341"
                           zFract="0.83800564"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09472"
                           xFract="0.68950775"
                           y3="2.98308"
                           yFract="0.33748175"
                           z3="0.21972"
                           zFract="0.02655378"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21297"
                           xFract="0.81601759"
                           y3="4.62692"
                           yFract="0.52345263"
                           z3="1.78199"
                           zFract="0.21535854"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11333"
                           xFract="0.69161314"
                           y3="2.75708"
                           yFract="0.31191392"
                           z3="3.03062"
                           zFract="0.36625902"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45095"
                           xFract="0.84294074"
                           y3="4.53318"
                           yFract="0.51284764"
                           z3="4.20761"
                           zFract="0.50850159"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17353"
                           xFract="0.69842368"
                           y3="2.8087"
                           yFract="0.3177538"
                           z3="5.43347"
                           zFract="0.65665025"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54441"
                           xFract="0.85351405"
                           y3="4.30041"
                           yFract="0.4865139"
                           z3="6.78241"
                           zFract="0.81967347"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01838"
                           xFract="0.68087125"
                           y3="5.69013"
                           yFract="0.64373568"
                           z3="8.01704"
                           zFract="0.96888201"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07737"
                           xFract="0.80067689"
                           y3="7.43208"
                           yFract="0.84080594"
                           z3="1.54516"
                           zFract="0.18673697"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70582"
                           xFract="0.64551072"
                           y3="5.92655"
                           yFract="0.67048234"
                           z3="3.10961"
                           zFract="0.37580518"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26732"
                           xFract="0.82216631"
                           y3="7.38173"
                           yFract="0.83510974"
                           z3="4.39524"
                           zFract="0.53117721"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68028"
                           xFract="0.64262133"
                           y3="5.71356"
                           yFract="0.64638636"
                           z3="5.51411"
                           zFract="0.66639582"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32368"
                           xFract="0.82854243"
                           y3="7.22261"
                           yFract="0.81710818"
                           z3="6.77514"
                           zFract="0.81879487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;s4s6s9;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s26;s22s26s27;s4s6s11s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s38s39;s22s24s37s39;s37s41;s7s20s26s38;s7s13s26s43;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s51;s28s30s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74677"
                           xFract="0.98953942"
                           y3="8.55509"
                           yFract="0.96785428"
                           z3="8.1883"
                           zFract="0.98957926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45648"
                           xFract="0.16477447"
                           y3="1.47523"
                           yFract="0.16689569"
                           z3="1.40436"
                           zFract="0.16972089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17579"
                           xFract="0.01988747"
                           y3="8.6989"
                           yFract="0.98412379"
                           z3="2.60182"
                           zFract="0.31443732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39949"
                           xFract="0.15832708"
                           y3="1.35213"
                           yFract="0.15296915"
                           z3="3.98141"
                           zFract="0.48116468"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05197"
                           xFract="0.00587947"
                           y3="8.69018"
                           yFract="0.98313728"
                           z3="5.48184"
                           zFract="0.6624959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.1431"
                           xFract="0.12932117"
                           y3="1.50263"
                           yFract="0.16999551"
                           z3="7.26548"
                           zFract="0.87805385"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70728"
                           xFract="0.98507184"
                           y3="3.12396"
                           yFract="0.35341978"
                           z3="0.11834"
                           zFract="0.01430172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30888"
                           xFract="0.14807619"
                           y3="4.6633"
                           yFract="0.52756837"
                           z3="1.40684"
                           zFract="0.1700206"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00623"
                           xFract="0.00070481"
                           y3="2.79394"
                           yFract="0.31608397"
                           z3="2.71018"
                           zFract="0.32753293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45093"
                           xFract="0.16414659"
                           y3="4.7810"
                           yFract="0.540884"
                           z3="3.93054"
                           zFract="0.4750169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83165"
                           xFract="0.99914206"
                           y3="2.88591"
                           yFract="0.32648872"
                           z3="5.34703"
                           zFract="0.64620373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30947"
                           xFract="0.14814294"
                           y3="4.77458"
                           yFract="0.5401577"
                           z3="6.96379"
                           zFract="0.84159376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6123"
                           xFract="0.97432656"
                           y3="6.01929"
                           yFract="0.6809742"
                           z3="0.18462"
                           zFract="0.02231185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5658"
                           xFract="0.17714206"
                           y3="7.6130"
                           yFract="0.86127377"
                           z3="1.08907"
                           zFract="0.1316172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01215"
                           xFract="0.00137455"
                           y3="6.22599"
                           yFract="0.70435858"
                           z3="2.67342"
                           zFract="0.32309038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60981"
                           xFract="0.18212099"
                           y3="7.44542"
                           yFract="0.84231512"
                           z3="4.0725"
                           zFract="0.49217317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24169"
                           xFract="0.02734287"
                           y3="6.04166"
                           yFract="0.68350497"
                           z3="5.36949"
                           zFract="0.64891808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65945"
                           xFract="0.18773687"
                           y3="7.26088"
                           yFract="0.82143774"
                           z3="6.82122"
                           zFract="0.82436377"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14697"
                           xFract="0.35602295"
                           y3="0.10591"
                           yFract="0.01198181"
                           z3="8.25526"
                           zFract="0.99767157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48456"
                           xFract="0.50734716"
                           y3="1.53434"
                           yFract="0.17358292"
                           z3="1.4933"
                           zFract="0.18046954"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08683"
                           xFract="0.34921919"
                           y3="8.70906"
                           yFract="0.98527321"
                           z3="2.67913"
                           zFract="0.32378045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29554"
                           xFract="0.48596295"
                           y3="1.63313"
                           yFract="0.18475923"
                           z3="4.25021"
                           zFract="0.51364992"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76724"
                           xFract="0.31306334"
                           y3="0.33374"
                           yFract="0.03775667"
                           z3="5.55546"
                           zFract="0.67139309"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41881"
                           xFract="0.49990873"
                           y3="1.70784"
                           yFract="0.19321132"
                           z3="6.78199"
                           zFract="0.81962271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86675"
                           xFract="0.32432111"
                           y3="3.09553"
                           yFract="0.35020344"
                           z3="8.20348"
                           zFract="0.99141381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.76257"
                           xFract="0.53879898"
                           y3="4.14666"
                           yFract="0.46911986"
                           z3="1.84429"
                           zFract="0.22288767"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58757"
                           xFract="0.29273692"
                           y3="2.97225"
                           yFract="0.33625653"
                           z3="2.64038"
                           zFract="0.31909741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18337"
                           xFract="0.47327294"
                           y3="4.12002"
                           yFract="0.46610603"
                           z3="4.16964"
                           zFract="0.50391281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.59464"
                           xFract="0.29353676"
                           y3="2.7422"
                           yFract="0.31023052"
                           z3="5.41706"
                           zFract="0.65466705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52289"
                           xFract="0.51168351"
                           y3="4.18322"
                           yFract="0.47325597"
                           z3="6.71898"
                           zFract="0.81200778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.1158"
                           xFract="0.35249663"
                           y3="5.57194"
                           yFract="0.63036461"
                           z3="8.21481"
                           zFract="0.99278307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61094"
                           xFract="0.52164478"
                           y3="7.28594"
                           yFract="0.82427283"
                           z3="1.09927"
                           zFract="0.13284989"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0293"
                           xFract="0.34271071"
                           y3="6.10779"
                           yFract="0.69098638"
                           z3="2.57003"
                           zFract="0.31059541"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.2198"
                           xFract="0.47739434"
                           y3="7.61484"
                           yFract="0.86148194"
                           z3="4.25812"
                           zFract="0.51460587"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97117"
                           xFract="0.33613435"
                           y3="5.77426"
                           yFract="0.65325347"
                           z3="5.35902"
                           zFract="0.64765276"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42224"
                           xFract="0.50029677"
                           y3="7.29713"
                           yFract="0.82553878"
                           z3="6.7172"
                           zFract="0.81179266"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71036"
                           xFract="0.64602434"
                           y3="0.10711"
                           yFract="0.01211757"
                           z3="8.06412"
                           zFract="0.97457176"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4318"
                           xFract="0.84077426"
                           y3="1.16717"
                           yFract="0.13204425"
                           z3="1.58882"
                           zFract="0.1920134"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80407"
                           xFract="0.65662594"
                           y3="0.0009"
                           yFract="0.00010182"
                           z3="3.02484"
                           zFract="0.36556049"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.70564"
                           xFract="0.87175432"
                           y3="1.37507"
                           yFract="0.15556439"
                           z3="3.97541"
                           zFract="0.48043957"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96756"
                           xFract="0.67512189"
                           y3="0.02821"
                           yFract="0.00319145"
                           z3="5.54034"
                           zFract="0.66956579"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57829"
                           xFract="0.85734696"
                           y3="1.33704"
                           yFract="0.15126198"
                           z3="6.94695"
                           zFract="0.8395586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09404"
                           xFract="0.68943082"
                           y3="2.98304"
                           yFract="0.33747723"
                           z3="0.21704"
                           zFract="0.0262299"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20607"
                           xFract="0.81523698"
                           y3="4.62027"
                           yFract="0.5227003"
                           z3="1.77825"
                           zFract="0.21490655"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12133"
                           xFract="0.69251819"
                           y3="2.75939"
                           yFract="0.31217526"
                           z3="3.02222"
                           zFract="0.36524385"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45083"
                           xFract="0.84292716"
                           y3="4.5331"
                           yFract="0.51283858"
                           z3="4.21229"
                           zFract="0.50906718"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18694"
                           xFract="0.69994078"
                           y3="2.8165"
                           yFract="0.31863623"
                           z3="5.43078"
                           zFract="0.65632515"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54245"
                           xFract="0.85329231"
                           y3="4.29404"
                           yFract="0.48579325"
                           z3="6.80449"
                           zFract="0.8223419"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00217"
                           xFract="0.67903738"
                           y3="5.68285"
                           yFract="0.64291208"
                           z3="8.02579"
                           zFract="0.96993947"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08328"
                           xFract="0.8013455"
                           y3="7.43337"
                           yFract="0.84095188"
                           z3="1.56249"
                           zFract="0.18883134"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70531"
                           xFract="0.64545302"
                           y3="5.92679"
                           yFract="0.6705095"
                           z3="3.11044"
                           zFract="0.37590549"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26524"
                           xFract="0.821931"
                           y3="7.3932"
                           yFract="0.83640736"
                           z3="4.38743"
                           zFract="0.53023335"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68357"
                           xFract="0.64299354"
                           y3="5.7095"
                           yFract="0.64592705"
                           z3="5.50657"
                           zFract="0.66548459"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32454"
                           xFract="0.82863972"
                           y3="7.23323"
                           yFract="0.81830964"
                           z3="6.78783"
                           zFract="0.82032849"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s26;s22s26s27;s4s6s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s20s22s38;s11s38s39;s22s24s37s39;s11s37s41;s7s20s26s38;s13s26s43;s20s22s26s28s38s40s44;s11s44s45;s11s22s24s30s40s42s45s46;s11s46s47;s30s36s48;s13s32;s26s28s32s34s44s46s50;s51;s28s30s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75159"
                           xFract="0.99008472"
                           y3="8.54737"
                           yFract="0.9669809"
                           z3="8.18036"
                           zFract="0.98861969"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47455"
                           xFract="0.16681876"
                           y3="1.4551"
                           yFract="0.16461835"
                           z3="1.40452"
                           zFract="0.16974022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18676"
                           xFract="0.02112853"
                           y3="8.70103"
                           yFract="0.98436476"
                           z3="2.60595"
                           zFract="0.31493644"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39353"
                           xFract="0.15765281"
                           y3="1.35047"
                           yFract="0.15278135"
                           z3="3.98092"
                           zFract="0.48110546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05579"
                           xFract="0.00631163"
                           y3="8.7103"
                           yFract="0.9854135"
                           z3="5.48692"
                           zFract="0.66310983"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13062"
                           xFract="0.12790928"
                           y3="1.50322"
                           yFract="0.17006226"
                           z3="7.26582"
                           zFract="0.87809494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71128"
                           xFract="0.98552437"
                           y3="3.11666"
                           yFract="0.35259392"
                           z3="0.10343"
                           zFract="0.01249981"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29306"
                           xFract="0.14628644"
                           y3="4.67821"
                           yFract="0.52925517"
                           z3="1.41164"
                           zFract="0.17060069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00366"
                           xFract="0.00041406"
                           y3="2.78493"
                           yFract="0.31506465"
                           z3="2.71624"
                           zFract="0.3282653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45441"
                           xFract="0.16454029"
                           y3="4.77089"
                           yFract="0.53974024"
                           z3="3.94273"
                           zFract="0.47649009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82506"
                           xFract="0.99839652"
                           y3="2.89527"
                           yFract="0.32754763"
                           z3="5.34513"
                           zFract="0.64597411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30263"
                           xFract="0.14736911"
                           y3="4.79166"
                           yFract="0.54208999"
                           z3="6.96871"
                           zFract="0.84218835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.60712"
                           xFract="0.97374054"
                           y3="6.03027"
                           yFract="0.68221639"
                           z3="0.18015"
                           zFract="0.02177164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57804"
                           xFract="0.17852679"
                           y3="7.6085"
                           yFract="0.86076468"
                           z3="1.09125"
                           zFract="0.13188066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01056"
                           xFract="0.00119467"
                           y3="6.23184"
                           yFract="0.70502041"
                           z3="2.67406"
                           zFract="0.32316773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60614"
                           xFract="0.1817058"
                           y3="7.44187"
                           yFract="0.8419135"
                           z3="4.06472"
                           zFract="0.49123293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23795"
                           xFract="0.02691975"
                           y3="6.05158"
                           yFract="0.68462724"
                           z3="5.36414"
                           zFract="0.64827152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65444"
                           xFract="0.18717008"
                           y3="7.26894"
                           yFract="0.82234958"
                           z3="6.82942"
                           zFract="0.82535476"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15474"
                           xFract="0.35690199"
                           y3="0.0884"
                           yFract="0.01000087"
                           z3="8.25456"
                           zFract="0.99758697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47491"
                           xFract="0.50625543"
                           y3="1.53428"
                           yFract="0.17357614"
                           z3="1.48482"
                           zFract="0.17944471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08661"
                           xFract="0.34919431"
                           y3="8.70684"
                           yFract="0.98502206"
                           z3="2.68728"
                           zFract="0.3247654"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29804"
                           xFract="0.48624578"
                           y3="1.63232"
                           yFract="0.1846676"
                           z3="4.25241"
                           zFract="0.5139158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77737"
                           xFract="0.31420937"
                           y3="0.33223"
                           yFract="0.03758584"
                           z3="5.54104"
                           zFract="0.66965039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42006"
                           xFract="0.50005015"
                           y3="1.69931"
                           yFract="0.19224631"
                           z3="6.79277"
                           zFract="0.82092551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85753"
                           xFract="0.32327803"
                           y3="3.07503"
                           yFract="0.34788424"
                           z3="8.18733"
                           zFract="0.98946203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.75943"
                           xFract="0.53844375"
                           y3="4.13514"
                           yFract="0.46781658"
                           z3="1.84112"
                           zFract="0.22250457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58226"
                           xFract="0.29213619"
                           y3="2.98435"
                           yFract="0.33762543"
                           z3="2.65572"
                           zFract="0.32095129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16207"
                           xFract="0.47086323"
                           y3="4.11013"
                           yFract="0.46498715"
                           z3="4.1516"
                           zFract="0.50173263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60442"
                           xFract="0.29464319"
                           y3="2.74499"
                           yFract="0.31054616"
                           z3="5.4108"
                           zFract="0.65391051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52906"
                           xFract="0.51238153"
                           y3="4.18262"
                           yFract="0.47318809"
                           z3="6.71736"
                           zFract="0.81181199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11835"
                           xFract="0.35278511"
                           y3="5.57058"
                           yFract="0.63021075"
                           z3="8.21372"
                           zFract="0.99265134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60353"
                           xFract="0.52080647"
                           y3="7.29073"
                           yFract="0.82481473"
                           z3="1.08872"
                           zFract="0.1315749"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03178"
                           xFract="0.34299128"
                           y3="6.11057"
                           yFract="0.69130089"
                           z3="2.57571"
                           zFract="0.31128185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23542"
                           xFract="0.47916146"
                           y3="7.61177"
                           yFract="0.86113462"
                           z3="4.26816"
                           zFract="0.51581923"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97521"
                           xFract="0.3365914"
                           y3="5.77805"
                           yFract="0.65368225"
                           z3="5.35365"
                           zFract="0.64700378"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41747"
                           xFract="0.49975713"
                           y3="7.29238"
                           yFract="0.8250014"
                           z3="6.72429"
                           zFract="0.8126495"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70889"
                           xFract="0.64585804"
                           y3="0.11992"
                           yFract="0.01356679"
                           z3="8.0633"
                           zFract="0.97447266"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42813"
                           xFract="0.84035906"
                           y3="1.16972"
                           yFract="0.13233274"
                           z3="1.57697"
                           zFract="0.19058129"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80766"
                           xFract="0.65703208"
                           y3="8.83876"
                           yFract="0.99994643"
                           z3="3.02005"
                           zFract="0.3649816"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.71269"
                           xFract="0.8725519"
                           y3="1.35997"
                           yFract="0.1538561"
                           z3="3.96617"
                           zFract="0.47932289"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96239"
                           xFract="0.67453699"
                           y3="0.04524"
                           yFract="0.00511809"
                           z3="5.54697"
                           zFract="0.67036705"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.58536"
                           xFract="0.85814681"
                           y3="1.33229"
                           yFract="0.15072461"
                           z3="6.95969"
                           zFract="0.84109826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09353"
                           xFract="0.68937312"
                           y3="2.98244"
                           yFract="0.33740935"
                           z3="0.21346"
                           zFract="0.02579725"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19997"
                           xFract="0.81454687"
                           y3="4.61339"
                           yFract="0.52192195"
                           z3="1.77334"
                           zFract="0.21431316"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12934"
                           xFract="0.69342438"
                           y3="2.76147"
                           yFract="0.31241057"
                           z3="3.01332"
                           zFract="0.36416826"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45121"
                           xFract="0.84297015"
                           y3="4.53346"
                           yFract="0.51287931"
                           z3="4.21677"
                           zFract="0.50960861"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20005"
                           xFract="0.70142394"
                           y3="2.82406"
                           yFract="0.3194915"
                           z3="5.42856"
                           zFract="0.65605686"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54007"
                           xFract="0.85302306"
                           y3="4.28894"
                           yFract="0.48521628"
                           z3="6.82597"
                           zFract="0.82493782"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.98523"
                           xFract="0.67712093"
                           y3="5.6755"
                           yFract="0.64208056"
                           z3="8.03586"
                           zFract="0.97115646"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08897"
                           xFract="0.80198922"
                           y3="7.43443"
                           yFract="0.8410718"
                           z3="1.57898"
                           zFract="0.19082421"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70426"
                           xFract="0.64533424"
                           y3="5.92806"
                           yFract="0.67065317"
                           z3="3.11086"
                           zFract="0.37595625"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26357"
                           xFract="0.82174207"
                           y3="7.40343"
                           yFract="0.83756471"
                           z3="4.37752"
                           zFract="0.5290357"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68791"
                           xFract="0.64348453"
                           y3="5.70603"
                           yFract="0.64553448"
                           z3="5.49839"
                           zFract="0.66449601"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32498"
                           xFract="0.8286895"
                           y3="7.24396"
                           yFract="0.81952355"
                           z3="6.80065"
                           zFract="0.82187783"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s26;s22s26s27;s4s6s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s34;s11s38;s22s24s37;s11s37s41;s7s20s26s38;s13s26s43;s20s22s26s28s38s40s44;s11s44s45;s11s22s24s30s40s42s45s46;s11s46s47;s30s36s48;s13s32s39;s26s28s32s34s44s46s50;s39s51;s28s30s36s46s48s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75555"
                           xFract="0.99053272"
                           y3="8.53986"
                           yFract="0.96613128"
                           z3="8.17293"
                           zFract="0.98772175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49271"
                           xFract="0.16887324"
                           y3="1.43389"
                           yFract="0.16221882"
                           z3="1.40307"
                           zFract="0.16956499"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19694"
                           xFract="0.02228021"
                           y3="8.70227"
                           yFract="0.98450505"
                           z3="2.6107"
                           zFract="0.31551049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38776"
                           xFract="0.15700004"
                           y3="1.34831"
                           yFract="0.15253698"
                           z3="3.98029"
                           zFract="0.48102933"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06036"
                           xFract="0.00682865"
                           y3="8.73073"
                           yFract="0.98772478"
                           z3="5.49279"
                           zFract="0.66381924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.11991"
                           xFract="0.12669764"
                           y3="1.50365"
                           yFract="0.1701109"
                           z3="7.26448"
                           zFract="0.877933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71551"
                           xFract="0.98600292"
                           y3="3.10917"
                           yFract="0.35174656"
                           z3="0.09008"
                           zFract="0.01088642"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27792"
                           xFract="0.14457362"
                           y3="4.69231"
                           yFract="0.53085033"
                           z3="1.41609"
                           zFract="0.17113849"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00147"
                           xFract="0.0001663"
                           y3="2.77914"
                           yFract="0.31440961"
                           z3="2.72124"
                           zFract="0.32886957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45777"
                           xFract="0.16492041"
                           y3="4.75849"
                           yFract="0.5383374"
                           z3="3.95415"
                           zFract="0.47787023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81979"
                           xFract="0.99780032"
                           y3="2.9050"
                           yFract="0.32864841"
                           z3="5.34406"
                           zFract="0.6458448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29573"
                           xFract="0.1465885"
                           y3="4.8066"
                           yFract="0.54378018"
                           z3="6.97376"
                           zFract="0.84279866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.60178"
                           xFract="0.97313641"
                           y3="6.04112"
                           yFract="0.68344388"
                           z3="0.1752"
                           zFract="0.02117342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59156"
                           xFract="0.18005634"
                           y3="7.60167"
                           yFract="0.85999199"
                           z3="1.09403"
                           zFract="0.13221663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00851"
                           xFract="0.00096275"
                           y3="6.23762"
                           yFract="0.70567431"
                           z3="2.67537"
                           zFract="0.32332605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60316"
                           xFract="0.18136867"
                           y3="7.43848"
                           yFract="0.84152998"
                           z3="4.05741"
                           zFract="0.4903495"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23194"
                           xFract="0.02623983"
                           y3="6.0618"
                           yFract="0.68578344"
                           z3="5.35937"
                           zFract="0.64769505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64995"
                           xFract="0.18666211"
                           y3="7.27772"
                           yFract="0.82334288"
                           z3="6.83839"
                           zFract="0.82643881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16235"
                           xFract="0.35776292"
                           y3="0.07154"
                           yFract="0.00809346"
                           z3="8.25298"
                           zFract="0.99739602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46515"
                           xFract="0.50515127"
                           y3="1.53472"
                           yFract="0.17362591"
                           z3="1.47631"
                           zFract="0.17841625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08607"
                           xFract="0.34913321"
                           y3="8.70617"
                           yFract="0.98494626"
                           z3="2.69405"
                           zFract="0.32558358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3013"
                           xFract="0.48661459"
                           y3="1.63079"
                           yFract="0.1844945"
                           z3="4.25343"
                           zFract="0.51403907"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78755"
                           xFract="0.31536105"
                           y3="0.32912"
                           yFract="0.037234"
                           z3="5.52809"
                           zFract="0.66808534"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42149"
                           xFract="0.50021192"
                           y3="1.69088"
                           yFract="0.1912926"
                           z3="6.80388"
                           zFract="0.82226818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84818"
                           xFract="0.32222025"
                           y3="3.05433"
                           yFract="0.3455424"
                           z3="8.17188"
                           zFract="0.98759486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.75416"
                           xFract="0.53784754"
                           y3="4.12472"
                           yFract="0.46663775"
                           z3="1.83587"
                           zFract="0.22187009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57845"
                           xFract="0.29170516"
                           y3="2.99725"
                           yFract="0.33908483"
                           z3="2.67138"
                           zFract="0.32284384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14163"
                           xFract="0.46855081"
                           y3="4.10059"
                           yFract="0.46390787"
                           z3="4.13368"
                           zFract="0.49956694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61336"
                           xFract="0.29565459"
                           y3="2.74983"
                           yFract="0.31109372"
                           z3="5.40613"
                           zFract="0.65334613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53435"
                           xFract="0.51298"
                           y3="4.1811"
                           yFract="0.47301613"
                           z3="6.71635"
                           zFract="0.81168993"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12184"
                           xFract="0.35317994"
                           y3="5.57019"
                           yFract="0.63016663"
                           z3="8.2133"
                           zFract="0.99260058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59597"
                           xFract="0.51995119"
                           y3="7.2952"
                           yFract="0.82532043"
                           z3="1.07898"
                           zFract="0.13039779"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03481"
                           xFract="0.34333407"
                           y3="6.11256"
                           yFract="0.69152602"
                           z3="2.58131"
                           zFract="0.31195863"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25175"
                           xFract="0.4810089"
                           y3="7.60735"
                           yFract="0.86063458"
                           z3="4.27942"
                           zFract="0.51718004"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97984"
                           xFract="0.3371152"
                           y3="5.78222"
                           yFract="0.65415401"
                           z3="5.34943"
                           zFract="0.64649378"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4121"
                           xFract="0.49914962"
                           y3="7.28806"
                           yFract="0.82451267"
                           z3="6.73231"
                           zFract="0.81361874"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70858"
                           xFract="0.64582297"
                           y3="0.13277"
                           yFract="0.01502053"
                           z3="8.06303"
                           zFract="0.97444003"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42343"
                           xFract="0.83982734"
                           y3="1.17293"
                           yFract="0.13269589"
                           z3="1.56281"
                           zFract="0.18887002"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81082"
                           xFract="0.65738958"
                           y3="8.83802"
                           yFract="0.99986271"
                           z3="3.01462"
                           zFract="0.36432537"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.71805"
                           xFract="0.87315829"
                           y3="1.3426"
                           yFract="0.151891"
                           z3="3.95912"
                           zFract="0.47847087"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95646"
                           xFract="0.67386612"
                           y3="0.06371"
                           yFract="0.00720764"
                           z3="5.55394"
                           zFract="0.67120939"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59117"
                           xFract="0.8588041"
                           y3="1.32866"
                           yFract="0.15031394"
                           z3="6.97225"
                           zFract="0.84261617"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09319"
                           xFract="0.68933466"
                           y3="2.98122"
                           yFract="0.33727133"
                           z3="0.2090"
                           zFract="0.02525824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19477"
                           xFract="0.81395859"
                           y3="4.60638"
                           yFract="0.5211289"
                           z3="1.76729"
                           zFract="0.21358201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13738"
                           xFract="0.69433396"
                           y3="2.76323"
                           yFract="0.31260968"
                           z3="3.00406"
                           zFract="0.36304916"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45212"
                           xFract="0.8430731"
                           y3="4.53434"
                           yFract="0.51297887"
                           z3="4.22092"
                           zFract="0.51011014"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.21277"
                           xFract="0.70286298"
                           y3="2.83126"
                           yFract="0.32030605"
                           z3="5.4268"
                           zFract="0.65584416"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53717"
                           xFract="0.85269498"
                           y3="4.28524"
                           yFract="0.48479769"
                           z3="6.84668"
                           zFract="0.82744068"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96764"
                           xFract="0.67513094"
                           y3="5.66815"
                           yFract="0.64124904"
                           z3="8.04716"
                           zFract="0.97252209"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09439"
                           xFract="0.8026024"
                           y3="7.43525"
                           yFract="0.84116456"
                           z3="1.59453"
                           zFract="0.19270347"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70264"
                           xFract="0.64515096"
                           y3="5.93024"
                           yFract="0.6708998"
                           z3="3.11078"
                           zFract="0.37594658"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26233"
                           xFract="0.82160178"
                           y3="7.41254"
                           yFract="0.83859534"
                           z3="4.36577"
                           zFract="0.52761568"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69328"
                           xFract="0.64409205"
                           y3="5.70318"
                           yFract="0.64521205"
                           z3="5.48969"
                           zFract="0.66344459"/>
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                           id="a54"
                           x3="7.32483"
                           xFract="0.82867253"
                           y3="7.25472"
                           yFract="0.82074085"
                           z3="6.81337"
                           zFract="0.82341507"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s2s4s8;s8;;;;s3;s3s8s10s14;s3s5s10s15;s5s10s12s16;s5s12s17;s6;;s14s16;;s4s6s22;s19s22s23;s6s12s24;s20;s2s4s8s9s10s20s26;s22s26s27;s4s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;;s34;s11s38;s22s24s37;s11s37s41;s7s20s26s38;s13s26s43;s20s22s26s28s38s40s44;s11s44s45;s11s22s24s30s40s42s45s46;s11s46s47;s30s36s48;s13s32s39;s26s28s32s34s44s46s50;s39s51;s28s30s34s36s46s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7588"
                           xFract="0.9909004"
                           y3="8.53256"
                           yFract="0.96530542"
                           z3="8.16624"
                           zFract="0.98691325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51101"
                           xFract="0.17094356"
                           y3="1.4119"
                           yFract="0.15973104"
                           z3="1.40012"
                           zFract="0.16920847"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.2062"
                           xFract="0.02332781"
                           y3="8.70261"
                           yFract="0.98454351"
                           z3="2.61584"
                           zFract="0.31613168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38231"
                           xFract="0.15638347"
                           y3="1.34579"
                           yFract="0.15225189"
                           z3="3.97965"
                           zFract="0.48095198"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06565"
                           xFract="0.00742711"
                           y3="8.75123"
                           yFract="0.99004399"
                           z3="5.4994"
                           zFract="0.66461808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.11115"
                           xFract="0.1257066"
                           y3="1.50384"
                           yFract="0.1701324"
                           z3="7.26138"
                           zFract="0.87755835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72004"
                           xFract="0.9865154"
                           y3="3.10155"
                           yFract="0.3508845"
                           z3="0.07855"
                           zFract="0.00949299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26353"
                           xFract="0.14294565"
                           y3="4.70549"
                           yFract="0.53234141"
                           z3="1.42014"
                           zFract="0.17162794"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83894"
                           xFract="0.9999668"
                           y3="2.77656"
                           yFract="0.31411773"
                           z3="2.72503"
                           zFract="0.3293276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46089"
                           xFract="0.16527338"
                           y3="4.74397"
                           yFract="0.53669473"
                           z3="3.96485"
                           zFract="0.47916336"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81581"
                           xFract="0.99735005"
                           y3="2.91497"
                           yFract="0.32977633"
                           z3="5.3438"
                           zFract="0.64581337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28879"
                           xFract="0.14580337"
                           y3="4.81939"
                           yFract="0.54522714"
                           z3="6.97888"
                           zFract="0.84341743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.59627"
                           xFract="0.97251306"
                           y3="6.05181"
                           yFract="0.68465326"
                           z3="0.16988"
                           zFract="0.02053048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6062"
                           xFract="0.18171259"
                           y3="7.59252"
                           yFract="0.85895683"
                           z3="1.09741"
                           zFract="0.13262511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00599"
                           xFract="0.00067766"
                           y3="6.24322"
                           yFract="0.70630785"
                           z3="2.67739"
                           zFract="0.32357017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60092"
                           xFract="0.18111525"
                           y3="7.43525"
                           yFract="0.84116456"
                           z3="4.05071"
                           zFract="0.48953978"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22371"
                           xFract="0.02530876"
                           y3="6.07233"
                           yFract="0.68697472"
                           z3="5.35519"
                           zFract="0.64718989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64602"
                           xFract="0.1862175"
                           y3="7.28716"
                           yFract="0.82441085"
                           z3="6.8480"
                           zFract="0.82760021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16972"
                           xFract="0.3585967"
                           y3="0.05544"
                           yFract="0.00627204"
                           z3="8.25044"
                           zFract="0.99708906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45528"
                           xFract="0.50403465"
                           y3="1.53568"
                           yFract="0.17373452"
                           z3="1.46784"
                           zFract="0.17739262"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08535"
                           xFract="0.34905176"
                           y3="8.7070"
                           yFract="0.98504016"
                           z3="2.69958"
                           zFract="0.32625189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30543"
                           xFract="0.48708183"
                           y3="1.62857"
                           yFract="0.18424335"
                           z3="4.25322"
                           zFract="0.51401369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79771"
                           xFract="0.31651048"
                           y3="0.32443"
                           yFract="0.03670341"
                           z3="5.51663"
                           zFract="0.66670037"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42306"
                           xFract="0.50038954"
                           y3="1.68269"
                           yFract="0.19036605"
                           z3="6.81518"
                           zFract="0.82363382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83869"
                           xFract="0.32114662"
                           y3="3.03358"
                           yFract="0.34319492"
                           z3="8.15715"
                           zFract="0.9858147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.74676"
                           xFract="0.53701036"
                           y3="4.11547"
                           yFract="0.46559128"
                           z3="1.82855"
                           zFract="0.22098545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5759"
                           xFract="0.29141667"
                           y3="3.01071"
                           yFract="0.34060759"
                           z3="2.68706"
                           zFract="0.32473882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12226"
                           xFract="0.46635944"
                           y3="4.0916"
                           yFract="0.46289082"
                           z3="4.11601"
                           zFract="0.49743147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62136"
                           xFract="0.29655965"
                           y3="2.7566"
                           yFract="0.31185962"
                           z3="5.40314"
                           zFract="0.65298478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53872"
                           xFract="0.51347439"
                           y3="4.17865"
                           yFract="0.47273895"
                           z3="6.71591"
                           zFract="0.81163676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12623"
                           xFract="0.35367659"
                           y3="5.57064"
                           yFract="0.63021754"
                           z3="8.21357"
                           zFract="0.99263321"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58836"
                           xFract="0.51909026"
                           y3="7.29931"
                           yFract="0.8257854"
                           z3="1.07013"
                           zFract="0.12932824"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03841"
                           xFract="0.34374134"
                           y3="6.11371"
                           yFract="0.69165613"
                           z3="2.58683"
                           zFract="0.31262574"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26873"
                           xFract="0.48292988"
                           y3="7.60164"
                           yFract="0.8599886"
                           z3="4.29175"
                           zFract="0.51867015"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98502"
                           xFract="0.33770123"
                           y3="5.78677"
                           yFract="0.65466876"
                           z3="5.34638"
                           zFract="0.64612518"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40625"
                           xFract="0.49848779"
                           y3="7.28411"
                           yFract="0.8240658"
                           z3="6.74117"
                           zFract="0.8146895"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70945"
                           xFract="0.64592139"
                           y3="0.14551"
                           yFract="0.01646183"
                           z3="8.06338"
                           zFract="0.97448233"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41786"
                           xFract="0.8391972"
                           y3="1.17668"
                           yFract="0.13312014"
                           z3="1.54645"
                           zFract="0.18689287"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81346"
                           xFract="0.65768825"
                           y3="8.8380"
                           yFract="0.99986045"
                           z3="3.00856"
                           zFract="0.363593"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.72158"
                           xFract="0.87355764"
                           y3="1.3231"
                           yFract="0.14968492"
                           z3="3.95427"
                           zFract="0.47788474"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9499"
                           xFract="0.67312398"
                           y3="0.08347"
                           yFract="0.00944313"
                           z3="5.56117"
                           zFract="0.67208316"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59555"
                           xFract="0.85929962"
                           y3="1.32621"
                           yFract="0.15003677"
                           z3="6.98457"
                           zFract="0.84410508"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09299"
                           xFract="0.68931203"
                           y3="2.97934"
                           yFract="0.33705864"
                           z3="0.20366"
                           zFract="0.02461289"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19055"
                           xFract="0.81348117"
                           y3="4.59932"
                           yFract="0.52033018"
                           z3="1.76015"
                           zFract="0.21271912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14543"
                           xFract="0.69524467"
                           y3="2.76457"
                           yFract="0.31276128"
                           z3="2.99454"
                           zFract="0.36189865"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45355"
                           xFract="0.84323488"
                           y3="4.5358"
                           yFract="0.51314404"
                           z3="4.22466"
                           zFract="0.51056213"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.22499"
                           xFract="0.70424545"
                           y3="2.8380"
                           yFract="0.32106856"
                           z3="5.4255"
                           zFract="0.65568705"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53367"
                           xFract="0.85229901"
                           y3="4.28309"
                           yFract="0.48455446"
                           z3="6.86649"
                           zFract="0.82983478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9495"
                           xFract="0.67307872"
                           y3="5.66088"
                           yFract="0.64042657"
                           z3="8.05961"
                           zFract="0.97402671"/>
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                           id="a50"
                           x3="7.09947"
                           xFract="0.80317711"
                           y3="7.43585"
                           yFract="0.84123244"
                           z3="1.60902"
                           zFract="0.19445463"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70045"
                           xFract="0.6449032"
                           y3="5.93324"
                           yFract="0.6712392"
                           z3="3.11011"
                           zFract="0.37586561"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26151"
                           xFract="0.82150901"
                           y3="7.42066"
                           yFract="0.83951397"
                           z3="4.35246"
                           zFract="0.52600713"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69962"
                           xFract="0.6448093"
                           y3="5.70098"
                           yFract="0.64496316"
                           z3="5.48063"
                           zFract="0.66234967"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3239"
                           xFract="0.82856732"
                           y3="7.26545"
                           yFract="0.82195475"
                           z3="6.82578"
                           zFract="0.82491486"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s9;;;s3;s3s8s10s14;s3s5s15;s5s10s12s16;s5s12s17;;;s14s16;;s4s22;s19s22s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s22s23s24s28;s24s25s28;s12s18s25s30;s21;s8s10s14s16s21s32;s16s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;s9;s34;s9s11s38;s22s24s37;s11s37s41;s7s20s26s38;s9s13s26s43;s20s22s26s28s38s40s44;s11s44s45;s11s22s24s30s40s42s45s46;s11s46s47;s30s36s48;s13s32s39;s26s28s34s44s46s50;s39s51;s28s30s34s36s46s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7615"
                           xFract="0.99120586"
                           y3="8.5255"
                           yFract="0.96450671"
                           z3="8.16049"
                           zFract="0.98621834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52945"
                           xFract="0.17302971"
                           y3="1.38937"
                           yFract="0.15718218"
                           z3="1.39581"
                           zFract="0.16868759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.21442"
                           xFract="0.02425776"
                           y3="8.70206"
                           yFract="0.98448129"
                           z3="2.62114"
                           zFract="0.3167722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37733"
                           xFract="0.15582007"
                           y3="1.34303"
                           yFract="0.15193964"
                           z3="3.97908"
                           zFract="0.4808831"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07161"
                           xFract="0.00810138"
                           y3="8.7716"
                           yFract="0.99234849"
                           z3="5.50674"
                           zFract="0.66550514"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.10452"
                           xFract="0.12495654"
                           y3="1.50367"
                           yFract="0.17011317"
                           z3="7.25648"
                           zFract="0.87696617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72496"
                           xFract="0.98707201"
                           y3="3.09385"
                           yFract="0.35001338"
                           z3="0.06906"
                           zFract="0.0083461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24997"
                           xFract="0.14141158"
                           y3="4.71763"
                           yFract="0.53371483"
                           z3="1.42378"
                           zFract="0.17206785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83765"
                           xFract="0.99982086"
                           y3="2.77711"
                           yFract="0.31417996"
                           z3="2.72749"
                           zFract="0.3296249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46363"
                           xFract="0.16558336"
                           y3="4.72756"
                           yFract="0.53483823"
                           z3="3.97487"
                           zFract="0.4803743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81314"
                           xFract="0.99704799"
                           y3="2.92507"
                           yFract="0.33091896"
                           z3="5.34433"
                           zFract="0.64587743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28185"
                           xFract="0.14501823"
                           y3="4.83008"
                           yFract="0.54643652"
                           z3="6.98402"
                           zFract="0.84403861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.59059"
                           xFract="0.97187047"
                           y3="6.06226"
                           yFract="0.68583549"
                           z3="0.1643"
                           zFract="0.01985612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62176"
                           xFract="0.18347292"
                           y3="7.5811"
                           yFract="0.85766486"
                           z3="1.10138"
                           zFract="0.13310489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00303"
                           xFract="0.00034279"
                           y3="6.24854"
                           yFract="0.70690971"
                           z3="2.6802"
                           zFract="0.32390977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59944"
                           xFract="0.18094782"
                           y3="7.4322"
                           yFract="0.84081951"
                           z3="4.04473"
                           zFract="0.48881708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21336"
                           xFract="0.02413784"
                           y3="6.08312"
                           yFract="0.68819542"
                           z3="5.35164"
                           zFract="0.64676086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64266"
                           xFract="0.18583738"
                           y3="7.29716"
                           yFract="0.82554217"
                           z3="6.8581"
                           zFract="0.82882082"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17678"
                           xFract="0.35939542"
                           y3="0.04024"
                           yFract="0.00455243"
                           z3="8.24689"
                           zFract="0.99666003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44529"
                           xFract="0.50290447"
                           y3="1.53716"
                           yFract="0.17390196"
                           z3="1.45946"
                           zFract="0.17637988"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08458"
                           xFract="0.34896465"
                           y3="8.70924"
                           yFract="0.98529358"
                           z3="2.7040"
                           zFract="0.32678606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31049"
                           xFract="0.48765427"
                           y3="1.62574"
                           yFract="0.18392319"
                           z3="4.25177"
                           zFract="0.51383845"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80777"
                           xFract="0.31764858"
                           y3="0.31819"
                           yFract="0.03599747"
                           z3="5.5067"
                           zFract="0.6655003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42471"
                           xFract="0.50057621"
                           y3="1.67485"
                           yFract="0.1894791"
                           z3="6.82654"
                           zFract="0.82500671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82907"
                           xFract="0.32005829"
                           y3="3.01297"
                           yFract="0.34086327"
                           z3="8.14316"
                           zFract="0.98412396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.73731"
                           xFract="0.53594127"
                           y3="4.10742"
                           yFract="0.46468056"
                           z3="1.81917"
                           zFract="0.21985185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57435"
                           xFract="0.29124132"
                           y3="3.02441"
                           yFract="0.3421575"
                           z3="2.70241"
                           zFract="0.32659391"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10419"
                           xFract="0.46431515"
                           y3="4.08336"
                           yFract="0.46195861"
                           z3="4.09878"
                           zFract="0.49534918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62833"
                           xFract="0.29734818"
                           y3="2.76513"
                           yFract="0.31282464"
                           z3="5.40187"
                           zFract="0.6528313"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54216"
                           xFract="0.51386356"
                           y3="4.17526"
                           yFract="0.47235544"
                           z3="6.71595"
                           zFract="0.81164159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13146"
                           xFract="0.35426827"
                           y3="5.57183"
                           yFract="0.63035217"
                           z3="8.21452"
                           zFract="0.99274802"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58082"
                           xFract="0.51823724"
                           y3="7.30304"
                           yFract="0.82620739"
                           z3="1.06229"
                           zFract="0.12838076"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0426"
                           xFract="0.34421537"
                           y3="6.11396"
                           yFract="0.69168441"
                           z3="2.59229"
                           zFract="0.31328559"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28628"
                           xFract="0.48491535"
                           y3="7.59478"
                           yFract="0.85921251"
                           z3="4.30498"
                           zFract="0.52026903"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9907"
                           xFract="0.33834382"
                           y3="5.79168"
                           yFract="0.65522423"
                           z3="5.34455"
                           zFract="0.64590401"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40004"
                           xFract="0.49778524"
                           y3="7.28053"
                           yFract="0.82366078"
                           z3="6.75081"
                           zFract="0.81585452"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71154"
                           xFract="0.64615784"
                           y3="0.15802"
                           yFract="0.01787712"
                           z3="8.06445"
                           zFract="0.97461164"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41157"
                           xFract="0.8384856"
                           y3="1.1809"
                           yFract="0.13359756"
                           z3="1.52803"
                           zFract="0.18466676"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81544"
                           xFract="0.65791225"
                           y3="8.83877"
                           yFract="0.99994756"
                           z3="3.00191"
                           zFract="0.36278933"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.72322"
                           xFract="0.87374318"
                           y3="1.30171"
                           yFract="0.14726503"
                           z3="3.95157"
                           zFract="0.47755843"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94283"
                           xFract="0.67232413"
                           y3="0.10434"
                           yFract="0.01180419"
                           z3="5.56857"
                           zFract="0.67297747"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5984"
                           xFract="0.85962205"
                           y3="1.32498"
                           yFract="0.14989761"
                           z3="6.99658"
                           zFract="0.84555652"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09289"
                           xFract="0.68930072"
                           y3="2.97679"
                           yFract="0.33677015"
                           z3="0.19747"
                           zFract="0.02386481"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18735"
                           xFract="0.81311915"
                           y3="4.59228"
                           yFract="0.51953374"
                           z3="1.75198"
                           zFract="0.21173175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.15348"
                           xFract="0.69615538"
                           y3="2.76543"
                           yFract="0.31285858"
                           z3="2.98488"
                           zFract="0.36073121"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45552"
                           xFract="0.84345775"
                           y3="4.53788"
                           yFract="0.51337936"
                           z3="4.22787"
                           zFract="0.51095007"/>
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                           id="a47"
                           x3="6.23664"
                           xFract="0.70556344"
                           y3="2.84419"
                           yFract="0.32176885"
                           z3="5.42462"
                           zFract="0.6555807"/>
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                           x3="7.52951"
                           xFract="0.85182839"
                           y3="4.28259"
                           yFract="0.48449789"
                           z3="6.88524"
                           zFract="0.83210077"/>
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                           x3="5.93091"
                           xFract="0.6709756"
                           y3="5.65374"
                           yFract="0.63961881"
                           z3="8.07313"
                           zFract="0.97566064"/>
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                           id="a50"
                           x3="7.10418"
                           xFract="0.80370996"
                           y3="7.43626"
                           yFract="0.84127883"
                           z3="1.62234"
                           zFract="0.19606439"/>
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                           id="a51"
                           x3="5.69768"
                           xFract="0.64458983"
                           y3="5.93691"
                           yFract="0.67165439"
                           z3="3.10873"
                           zFract="0.37569883"/>
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                           id="a52"
                           x3="7.26112"
                           xFract="0.82146489"
                           y3="7.42792"
                           yFract="0.84033531"
                           z3="4.33785"
                           zFract="0.52424147"/>
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                           id="a53"
                           x3="5.70684"
                           xFract="0.64562612"
                           y3="5.69942"
                           yFract="0.64478668"
                           z3="5.47137"
                           zFract="0.66123057"/>
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                           id="a54"
                           x3="7.32199"
                           xFract="0.82835124"
                           y3="7.27612"
                           yFract="0.82316187"
                           z3="6.83767"
                           zFract="0.8263518"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76381"
                           xFract="0.99146719"
                           y3="8.5187"
                           yFract="0.96373741"
                           z3="8.15592"
                           zFract="0.98566605"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54802"
                           xFract="0.17513057"
                           y3="1.36657"
                           yFract="0.15460277"
                           z3="1.39028"
                           zFract="0.16801928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22151"
                           xFract="0.02505987"
                           y3="8.70063"
                           yFract="0.98431951"
                           z3="2.62635"
                           zFract="0.31740184"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37295"
                           xFract="0.15532455"
                           y3="1.34018"
                           yFract="0.15161722"
                           z3="3.97868"
                           zFract="0.48083475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07823"
                           xFract="0.00885031"
                           y3="8.79161"
                           yFract="0.99461226"
                           z3="5.51475"
                           zFract="0.66647317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.10015"
                           xFract="0.12446215"
                           y3="1.50306"
                           yFract="0.17004416"
                           z3="7.24975"
                           zFract="0.87615283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73036"
                           xFract="0.98768293"
                           y3="3.08611"
                           yFract="0.34913774"
                           z3="0.06181"
                           zFract="0.00746991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.23729"
                           xFract="0.13997707"
                           y3="4.72865"
                           yFract="0.53496154"
                           z3="1.42695"
                           zFract="0.17245095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83681"
                           xFract="0.99972582"
                           y3="2.78063"
                           yFract="0.31457818"
                           z3="2.72858"
                           zFract="0.32975663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46585"
                           xFract="0.16583451"
                           y3="4.7095"
                           yFract="0.53279507"
                           z3="3.98434"
                           zFract="0.48151878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81176"
                           xFract="0.99689187"
                           y3="2.93519"
                           yFract="0.33206386"
                           z3="5.34564"
                           zFract="0.64603574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27493"
                           xFract="0.14423536"
                           y3="4.8387"
                           yFract="0.54741172"
                           z3="6.98914"
                           zFract="0.84465738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.58474"
                           xFract="0.97120865"
                           y3="6.07243"
                           yFract="0.68698604"
                           z3="0.15854"
                           zFract="0.01916001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63806"
                           xFract="0.18531697"
                           y3="7.56745"
                           yFract="0.85612061"
                           z3="1.10593"
                           zFract="0.13365477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83887"
                           xFract="0.99995888"
                           y3="6.25345"
                           yFract="0.70746519"
                           z3="2.68383"
                           zFract="0.32434846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59877"
                           xFract="0.18087202"
                           y3="7.42931"
                           yFract="0.84049256"
                           z3="4.03958"
                           zFract="0.48819469"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20102"
                           xFract="0.02274179"
                           y3="6.09416"
                           yFract="0.6894444"
                           z3="5.34873"
                           zFract="0.64640918"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6399"
                           xFract="0.18552514"
                           y3="7.30762"
                           yFract="0.82672553"
                           z3="6.86853"
                           zFract="0.83008132"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18342"
                           xFract="0.36014661"
                           y3="0.02606"
                           yFract="0.00294822"
                           z3="8.24228"
                           zFract="0.9961029"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43519"
                           xFract="0.50176183"
                           y3="1.53918"
                           yFract="0.17413048"
                           z3="1.4512"
                           zFract="0.17538163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08393"
                           xFract="0.34889111"
                           y3="8.71277"
                           yFract="0.98569293"
                           z3="2.70748"
                           zFract="0.32720663"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31652"
                           xFract="0.48833646"
                           y3="1.62236"
                           yFract="0.1835408"
                           z3="4.2491"
                           zFract="0.51351578"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8177"
                           xFract="0.31877198"
                           y3="0.31045"
                           yFract="0.03512182"
                           z3="5.49832"
                           zFract="0.66448755"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42637"
                           xFract="0.50076401"
                           y3="1.66752"
                           yFract="0.18864984"
                           z3="6.83779"
                           zFract="0.8263663"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81932"
                           xFract="0.31895526"
                           y3="2.99263"
                           yFract="0.33856216"
                           z3="8.12994"
                           zFract="0.98252629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.72589"
                           xFract="0.5346493"
                           y3="4.10061"
                           yFract="0.46391013"
                           z3="1.80774"
                           zFract="0.2184705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57353"
                           xFract="0.29114855"
                           y3="3.03801"
                           yFract="0.34369609"
                           z3="2.71707"
                           zFract="0.32836561"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08768"
                           xFract="0.46244734"
                           y3="4.07607"
                           yFract="0.46113388"
                           z3="4.08214"
                           zFract="0.49333819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63421"
                           xFract="0.2980134"
                           y3="2.77523"
                           yFract="0.31396727"
                           z3="5.40239"
                           zFract="0.65289414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54465"
                           xFract="0.51414526"
                           y3="4.17093"
                           yFract="0.47186558"
                           z3="6.71641"
                           zFract="0.81169718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13747"
                           xFract="0.3549482"
                           y3="5.57362"
                           yFract="0.63055467"
                           z3="8.21615"
                           zFract="0.99294501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57345"
                           xFract="0.51740346"
                           y3="7.30636"
                           yFract="0.82658298"
                           z3="1.05559"
                           zFract="0.12757104"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04739"
                           xFract="0.34475727"
                           y3="6.11328"
                           yFract="0.69160748"
                           z3="2.59771"
                           zFract="0.31394062"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30432"
                           xFract="0.48695625"
                           y3="7.58689"
                           yFract="0.8583199"
                           z3="4.31893"
                           zFract="0.52195493"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9968"
                           xFract="0.33903392"
                           y3="5.79691"
                           yFract="0.65581591"
                           z3="5.34394"
                           zFract="0.64583029"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39361"
                           xFract="0.4970578"
                           y3="7.27726"
                           yFract="0.82329084"
                           z3="6.76111"
                           zFract="0.81709931"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71487"
                           xFract="0.64653457"
                           y3="0.17012"
                           yFract="0.01924601"
                           z3="8.06631"
                           zFract="0.97483642"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40474"
                           xFract="0.83771291"
                           y3="1.18553"
                           yFract="0.13412136"
                           z3="1.50771"
                           zFract="0.18221103"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81665"
                           xFract="0.65804914"
                           y3="0.00115"
                           yFract="0.0001301"
                           z3="2.99466"
                           zFract="0.36191315"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.7229"
                           xFract="0.87370698"
                           y3="1.2787"
                           yFract="0.14466186"
                           z3="3.95091"
                           zFract="0.47747867"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93539"
                           xFract="0.67148243"
                           y3="0.12611"
                           yFract="0.01426707"
                           z3="5.57603"
                           zFract="0.67387903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59962"
                           xFract="0.85976007"
                           y3="1.32502"
                           yFract="0.14990214"
                           z3="7.00821"
                           zFract="0.84696204"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09286"
                           xFract="0.68929732"
                           y3="2.97352"
                           yFract="0.33640021"
                           z3="0.19045"
                           zFract="0.02301642"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18522"
                           xFract="0.81287818"
                           y3="4.58534"
                           yFract="0.5187486"
                           z3="1.74283"
                           zFract="0.21062594"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1615"
                           xFract="0.6970627"
                           y3="2.76576"
                           yFract="0.31289591"
                           z3="2.97518"
                           zFract="0.35955893"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45802"
                           xFract="0.84374058"
                           y3="4.54064"
                           yFract="0.5136916"
                           z3="4.23043"
                           zFract="0.51125945"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.24763"
                           xFract="0.70680676"
                           y3="2.84977"
                           yFract="0.32240013"
                           z3="5.42417"
                           zFract="0.65552632"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52462"
                           xFract="0.85127517"
                           y3="4.28386"
                           yFract="0.48464157"
                           z3="6.90283"
                           zFract="0.83422657"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91195"
                           xFract="0.66883062"
                           y3="5.64679"
                           yFract="0.63883254"
                           z3="8.0876"
                           zFract="0.97740938"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10848"
                           xFract="0.80419643"
                           y3="7.43648"
                           yFract="0.84130372"
                           z3="1.63438"
                           zFract="0.19751945"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69434"
                           xFract="0.64421197"
                           y3="5.94112"
                           yFract="0.67213068"
                           z3="3.10654"
                           zFract="0.37543416"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26111"
                           xFract="0.82146376"
                           y3="7.43448"
                           yFract="0.84107745"
                           z3="4.32223"
                           zFract="0.52235375"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71489"
                           xFract="0.64653683"
                           y3="5.6985"
                           yFract="0.6446826"
                           z3="5.46209"
                           zFract="0.66010906"/>
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                           id="a54"
                           x3="7.31891"
                           xFract="0.82800279"
                           y3="7.28668"
                           yFract="0.82435655"
                           z3="6.84883"
                           zFract="0.82770052"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
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                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.76589"
                           xFract="0.9917025"
                           y3="8.51224"
                           yFract="0.96300658"
                           z3="8.15272"
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                           z3="1.38364"
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                     <atom elementType="Cu"
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                           y3="8.69833"
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                     <atom elementType="Cu"
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                           y3="1.33741"
                           yFract="0.15130384"
                           z3="3.97852"
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                           yFract="0.99680928"
                           z3="5.52342"
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                           xFract="0.12423136"
                           y3="1.50193"
                           yFract="0.16991632"
                           z3="7.24116"
                           zFract="0.87511471"/>
                     <atom elementType="Cu"
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                           x3="8.73628"
                           xFract="0.98835267"
                           y3="3.07841"
                           yFract="0.34826662"
                           z3="0.05692"
                           zFract="0.00687894"/>
                     <atom elementType="Cu"
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                           x3="1.22557"
                           xFract="0.13865116"
                           y3="4.73851"
                           yFract="0.53607703"
                           z3="1.42963"
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                           x3="8.83636"
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                           y3="2.78689"
                           yFract="0.31528639"
                           z3="2.72833"
                           zFract="0.32972641"/>
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                           x3="1.4674"
                           xFract="0.16600987"
                           y3="4.69011"
                           yFract="0.53060144"
                           z3="3.99339"
                           zFract="0.4826125"/>
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                           x3="8.81166"
                           xFract="0.99688056"
                           y3="2.9452"
                           yFract="0.33319631"
                           z3="5.34769"
                           zFract="0.64628349"/>
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                           y3="4.84531"
                           yFract="0.54815952"
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                           y3="6.25784"
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                           y3="7.31843"
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                           y3="0.01303"
                           yFract="0.00147411"
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                           zFract="0.99541524"/>
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                           xFract="0.50060562"
                           y3="1.54177"
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                           z3="1.44312"
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                           xFract="0.34884699"
                           y3="8.71748"
                           yFract="0.98622579"
                           z3="2.71018"
                           zFract="0.32753293"/>
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                           xFract="0.48912725"
                           y3="1.61852"
                           yFract="0.18310637"
                           z3="4.24524"
                           zFract="0.51304929"/>
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                           y3="0.30132"
                           yFract="0.03408893"
                           z3="5.49147"
                           zFract="0.66365971"/>
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                           z3="8.11752"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s9;;;s3;s13;s3s5;s10s12s16;s5s12s17;;;s14s16;;s4s22;s19s22s23;s6s12s24;s20;s2s4s8s10s26;s10s22s26s27;s4s10s22s23s24s27s28;s24s25;s12s18s25s30;s21;s8s10s14s16s21s32;s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s11s15s44s45;s11s22s24s30s40s42s45s46;s11s47;s30s36s48;s13s15s32;s26s28s33s34s44s46s50;s15s50s51;s30s34s36s46s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7679"
                           xFract="0.9919299"
                           y3="8.50623"
                           yFract="0.96232665"
                           z3="8.15109"
                           zFract="0.98508233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5854"
                           xFract="0.17935944"
                           y3="1.32105"
                           yFract="0.149453"
                           z3="1.37603"
                           zFract="0.16629713"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23195"
                           xFract="0.02624096"
                           y3="8.69519"
                           yFract="0.98370407"
                           z3="2.63555"
                           zFract="0.31851369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36646"
                           xFract="0.15459033"
                           y3="1.33487"
                           yFract="0.15101649"
                           z3="3.97864"
                           zFract="0.48082992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09319"
                           xFract="0.01054277"
                           y3="8.82963"
                           yFract="0.99891354"
                           z3="5.53272"
                           zFract="0.66864489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.09847"
                           xFract="0.12427209"
                           y3="1.50019"
                           yFract="0.16971947"
                           z3="7.23071"
                           zFract="0.8738518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74277"
                           xFract="0.98908689"
                           y3="3.0708"
                           yFract="0.34740569"
                           z3="0.05449"
                           zFract="0.00658527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.21486"
                           xFract="0.13743952"
                           y3="4.74714"
                           yFract="0.53705335"
                           z3="1.4318"
                           zFract="0.17303709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83622"
                           xFract="0.99965908"
                           y3="2.79562"
                           yFract="0.31627403"
                           z3="2.72681"
                           zFract="0.32954272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46813"
                           xFract="0.16609246"
                           y3="4.66971"
                           yFract="0.52829354"
                           z3="4.00217"
                           zFract="0.48367359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8128"
                           xFract="0.99700953"
                           y3="2.9550"
                           yFract="0.33430501"
                           z3="5.35047"
                           zFract="0.64661946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.26133"
                           xFract="0.14269676"
                           y3="4.84995"
                           yFract="0.54868445"
                           z3="6.99908"
                           zFract="0.84585865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57265"
                           xFract="0.96984088"
                           y3="6.09163"
                           yFract="0.68915817"
                           z3="0.14694"
                           zFract="0.01775812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67207"
                           xFract="0.18916459"
                           y3="7.53374"
                           yFract="0.85230693"
                           z3="1.11667"
                           zFract="0.13495273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83097"
                           xFract="0.99906513"
                           y3="6.26158"
                           yFract="0.70838495"
                           z3="2.69367"
                           zFract="0.32553765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60001"
                           xFract="0.1810123"
                           y3="7.42395"
                           yFract="0.83988617"
                           z3="4.0322"
                           zFract="0.4873028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17106"
                           xFract="0.01935236"
                           y3="6.11668"
                           yFract="0.69199213"
                           z3="5.34501"
                           zFract="0.64595961"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63619"
                           xFract="0.18510542"
                           y3="7.32944"
                           yFract="0.82919407"
                           z3="6.88978"
                           zFract="0.83264944"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19506"
                           xFract="0.36146347"
                           y3="0.00127"
                           yFract="0.00014368"
                           z3="8.22978"
                           zFract="0.99459224"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41464"
                           xFract="0.49943697"
                           y3="1.54491"
                           yFract="0.17477873"
                           z3="1.43526"
                           zFract="0.17345524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08356"
                           xFract="0.34884925"
                           y3="8.72322"
                           yFract="0.98687516"
                           z3="2.71228"
                           zFract="0.32778672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33139"
                           xFract="0.49001873"
                           y3="1.61433"
                           yFract="0.18263235"
                           z3="4.24024"
                           zFract="0.51244502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83696"
                           xFract="0.32095091"
                           y3="0.29089"
                           yFract="0.03290896"
                           z3="5.48615"
                           zFract="0.66301678"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42938"
                           xFract="0.50110454"
                           y3="1.65486"
                           yFract="0.18721759"
                           z3="6.85943"
                           zFract="0.82898156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79953"
                           xFract="0.31671638"
                           y3="2.95348"
                           yFract="0.33413304"
                           z3="8.10594"
                           zFract="0.97962582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.69761"
                           xFract="0.53144993"
                           y3="4.09075"
                           yFract="0.46279465"
                           z3="1.77892"
                           zFract="0.21498752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5730"
                           xFract="0.29108859"
                           y3="3.06341"
                           yFract="0.34656964"
                           z3="2.74281"
                           zFract="0.33147636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06057"
                           xFract="0.45938033"
                           y3="4.06524"
                           yFract="0.45990866"
                           z3="4.05148"
                           zFract="0.48963284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64261"
                           xFract="0.29896371"
                           y3="2.79925"
                           yFract="0.3166847"
                           z3="5.40881"
                           zFract="0.65367002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54683"
                           xFract="0.51439189"
                           y3="4.15968"
                           yFract="0.47059284"
                           z3="6.71825"
                           zFract="0.81191955"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15144"
                           xFract="0.35652865"
                           y3="5.57852"
                           yFract="0.63110902"
                           z3="8.22137"
                           zFract="0.99357586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55969"
                           xFract="0.51584676"
                           y3="7.31172"
                           yFract="0.82718937"
                           z3="1.04609"
                           zFract="0.12642294"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0588"
                           xFract="0.3460481"
                           y3="6.10897"
                           yFract="0.69111988"
                           z3="2.60852"
                           zFract="0.31524703"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34155"
                           xFract="0.49116815"
                           y3="7.56864"
                           yFract="0.85625524"
                           z3="4.34824"
                           zFract="0.52549713"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.00992"
                           xFract="0.34051821"
                           y3="5.80809"
                           yFract="0.65708073"
                           z3="5.34633"
                           zFract="0.64611913"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38062"
                           xFract="0.49558822"
                           y3="7.27156"
                           yFract="0.82264599"
                           z3="6.78325"
                           zFract="0.81977499"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72522"
                           xFract="0.64770548"
                           y3="0.19248"
                           yFract="0.02177564"
                           z3="8.07279"
                           zFract="0.97561955"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39013"
                           xFract="0.83606005"
                           y3="1.19575"
                           yFract="0.13527757"
                           z3="1.46225"
                           zFract="0.17671706"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81626"
                           xFract="0.65800502"
                           y3="0.00711"
                           yFract="0.00080437"
                           z3="2.97843"
                           zFract="0.35995171"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.71651"
                           xFract="0.87298407"
                           y3="1.22922"
                           yFract="0.13906409"
                           z3="3.95502"
                           zFract="0.47797538"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91993"
                           xFract="0.66973341"
                           y3="0.17157"
                           yFract="0.01941005"
                           z3="5.59075"
                           zFract="0.67565798"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59702"
                           xFract="0.85946593"
                           y3="1.32902"
                           yFract="0.15035467"
                           z3="7.03018"
                           zFract="0.84961718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09282"
                           xFract="0.6892928"
                           y3="2.96483"
                           yFract="0.33541709"
                           z3="0.1741"
                           zFract="0.02104048"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18421"
                           xFract="0.81276391"
                           y3="4.57207"
                           yFract="0.51724734"
                           z3="1.72186"
                           zFract="0.20809166"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1773"
                           xFract="0.69885019"
                           y3="2.76477"
                           yFract="0.31278391"
                           z3="2.95591"
                           zFract="0.3572301"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4646"
                           xFract="0.84448499"
                           y3="4.54822"
                           yFract="0.51454914"
                           z3="4.23315"
                           zFract="0.51158817"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.26734"
                           xFract="0.70903659"
                           y3="2.85884"
                           yFract="0.32342623"
                           z3="5.42439"
                           zFract="0.6555529"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51259"
                           xFract="0.84991419"
                           y3="4.29193"
                           yFract="0.48555454"
                           z3="6.9342"
                           zFract="0.83801772"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87326"
                           xFract="0.66445354"
                           y3="5.63369"
                           yFract="0.63735051"
                           z3="8.1191"
                           zFract="0.98121625"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11564"
                           xFract="0.80500645"
                           y3="7.43647"
                           yFract="0.84130259"
                           z3="1.65419"
                           zFract="0.19991355"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68602"
                           xFract="0.64327071"
                           y3="5.95059"
                           yFract="0.67320204"
                           z3="3.09927"
                           zFract="0.37455556"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26213"
                           xFract="0.82157916"
                           y3="7.44605"
                           yFract="0.84238639"
                           z3="4.28896"
                           zFract="0.51833297"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73305"
                           xFract="0.64859131"
                           y3="5.69849"
                           yFract="0.64468146"
                           z3="5.44426"
                           zFract="0.65795425"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30855"
                           xFract="0.82683074"
                           y3="7.30736"
                           yFract="0.82669612"
                           z3="6.86821"
                           zFract="0.83004264"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s9;;;s3;s13;s3s5;s10s12s16;s5s12s17;;;s14s16;;s4s22;s19s22s23;s6s12s24;s20;s2s4s8s10s26;s10s22s26s27;s4s10s22s23s24s27s28;s24s25s29;s12s18s25s30;s21;s8s10s14s16s21s32;s21s33;s10s12s16s18s28s30s34;s31s34s35;s19s24;s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s42s45s46;s11s47;s30s36s48;s13s15s32;s26s28s33s34s44s46s50;s15s50s51;s30s34s36s46s49s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76997"
                           xFract="0.99216408"
                           y3="8.50078"
                           yFract="0.96171008"
                           z3="8.15116"
                           zFract="0.98509079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60406"
                           xFract="0.18147049"
                           y3="1.29876"
                           yFract="0.14693129"
                           z3="1.36754"
                           zFract="0.16527108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23523"
                           xFract="0.02661204"
                           y3="8.69127"
                           yFract="0.9832606"
                           z3="2.63909"
                           zFract="0.31894151"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36452"
                           xFract="0.15437085"
                           y3="1.33271"
                           yFract="0.15077212"
                           z3="3.97908"
                           zFract="0.4808831"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10146"
                           xFract="0.01147837"
                           y3="0.00797"
                           yFract="0.00090166"
                           z3="5.54262"
                           zFract="0.66984134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.10121"
                           xFract="0.12458207"
                           y3="1.49778"
                           yFract="0.16944682"
                           z3="7.21843"
                           zFract="0.87236772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74983"
                           xFract="0.9898856"
                           y3="3.06334"
                           yFract="0.34656172"
                           z3="0.05454"
                           zFract="0.00659131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20521"
                           xFract="0.1363478"
                           y3="4.75452"
                           yFract="0.53788827"
                           z3="1.43343"
                           zFract="0.17323408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83632"
                           xFract="0.99967039"
                           y3="2.80652"
                           yFract="0.31750717"
                           z3="2.7241"
                           zFract="0.32921521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46791"
                           xFract="0.16606757"
                           y3="4.64868"
                           yFract="0.52591438"
                           z3="4.01085"
                           zFract="0.48472259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81513"
                           xFract="0.99727312"
                           y3="2.96451"
                           yFract="0.33538089"
                           z3="5.35397"
                           zFract="0.64704245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25475"
                           xFract="0.14195235"
                           y3="4.85273"
                           yFract="0.54899896"
                           z3="7.00378"
                           zFract="0.84642666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56647"
                           xFract="0.96914172"
                           y3="6.10051"
                           yFract="0.69016278"
                           z3="0.14129"
                           zFract="0.0170753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68941"
                           xFract="0.1911263"
                           y3="7.51386"
                           yFract="0.85005787"
                           z3="1.12282"
                           zFract="0.13569598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82655"
                           xFract="0.99856509"
                           y3="6.26455"
                           yFract="0.70872095"
                           z3="2.69991"
                           zFract="0.32629178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60197"
                           xFract="0.18123404"
                           y3="7.42143"
                           yFract="0.83960108"
                           z3="4.03014"
                           zFract="0.48705384"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15382"
                           xFract="0.01740196"
                           y3="6.12805"
                           yFract="0.69327844"
                           z3="5.34427"
                           zFract="0.64587018"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63525"
                           xFract="0.18499907"
                           y3="7.3405"
                           yFract="0.83044531"
                           z3="6.90031"
                           zFract="0.83392202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19988"
                           xFract="0.36200876"
                           y3="8.83015"
                           yFract="0.99897237"
                           z3="8.22188"
                           zFract="0.9936375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40421"
                           xFract="0.498257"
                           y3="1.54863"
                           yFract="0.17519958"
                           z3="1.42764"
                           zFract="0.17253434"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08414"
                           xFract="0.34891487"
                           y3="8.72985"
                           yFract="0.98762523"
                           z3="2.71396"
                           zFract="0.32798976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34007"
                           xFract="0.49100072"
                           y3="1.60989"
                           yFract="0.18213005"
                           z3="4.23419"
                           zFract="0.51171386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84623"
                           xFract="0.32199964"
                           y3="0.27929"
                           yFract="0.03159663"
                           z3="5.48232"
                           zFract="0.66255391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43055"
                           xFract="0.5012369"
                           y3="1.64977"
                           yFract="0.18664175"
                           z3="6.86956"
                           zFract="0.8302058"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78954"
                           xFract="0.31558619"
                           y3="2.93499"
                           yFract="0.33204123"
                           z3="8.09525"
                           zFract="0.97833391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.68104"
                           xFract="0.52957533"
                           y3="4.08767"
                           yFract="0.46244621"
                           z3="1.76167"
                           zFract="0.21290281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57274"
                           xFract="0.29105917"
                           y3="3.0744"
                           yFract="0.34781296"
                           z3="2.75309"
                           zFract="0.33271873"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05059"
                           xFract="0.45825127"
                           y3="4.06213"
                           yFract="0.45955682"
                           z3="4.03787"
                           zFract="0.48798803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64515"
                           xFract="0.29925106"
                           y3="2.81272"
                           yFract="0.31820859"
                           z3="5.41471"
                           zFract="0.65438305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54657"
                           xFract="0.51436247"
                           y3="4.15288"
                           yFract="0.46982354"
                           z3="6.71947"
                           zFract="0.81206699"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15918"
                           xFract="0.35740429"
                           y3="5.58137"
                           yFract="0.63143145"
                           z3="8.22492"
                           zFract="0.99400489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55352"
                           xFract="0.51514874"
                           y3="7.31376"
                           yFract="0.82742016"
                           z3="1.04353"
                           zFract="0.12611356"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06542"
                           xFract="0.34679704"
                           y3="6.10528"
                           yFract="0.69070242"
                           z3="2.61398"
                           zFract="0.31590689"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36059"
                           xFract="0.49332219"
                           y3="7.55859"
                           yFract="0.85511826"
                           z3="4.36322"
                           zFract="0.5273075"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.01672"
                           xFract="0.34128751"
                           y3="5.81387"
                           yFract="0.65773463"
                           z3="5.34928"
                           zFract="0.64647565"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37436"
                           xFract="0.49488001"
                           y3="7.26905"
                           yFract="0.82236203"
                           z3="6.79485"
                           zFract="0.82117688"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73217"
                           xFract="0.64849175"
                           y3="0.20243"
                           yFract="0.02290131"
                           z3="8.07754"
                           zFract="0.9761936"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38269"
                           xFract="0.83521835"
                           y3="1.20123"
                           yFract="0.13589753"
                           z3="1.4376"
                           zFract="0.17373803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81445"
                           xFract="0.65780025"
                           y3="0.0115"
                           yFract="0.00130102"
                           z3="2.96947"
                           zFract="0.35886887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.71055"
                           xFract="0.8723098"
                           y3="1.20354"
                           yFract="0.13615886"
                           z3="3.95937"
                           zFract="0.47850109"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91217"
                           xFract="0.66885551"
                           y3="0.19484"
                           yFract="0.02204264"
                           z3="5.59781"
                           zFract="0.6765112"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59324"
                           xFract="0.85903829"
                           y3="1.33299"
                           yFract="0.1508038"
                           z3="7.04039"
                           zFract="0.85085108"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09271"
                           xFract="0.68928035"
                           y3="2.95943"
                           yFract="0.33480618"
                           z3="0.16485"
                           zFract="0.01992259"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18533"
                           xFract="0.81289062"
                           y3="4.56587"
                           yFract="0.51654592"
                           z3="1.71016"
                           zFract="0.20667768"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18498"
                           xFract="0.69971904"
                           y3="2.76348"
                           yFract="0.31263797"
                           z3="2.94646"
                           zFract="0.35608804"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46866"
                           xFract="0.8449443"
                           y3="4.55303"
                           yFract="0.51509331"
                           z3="4.2331"
                           zFract="0.51158213"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.27596"
                           xFract="0.71001179"
                           y3="2.86228"
                           yFract="0.32381541"
                           z3="5.4250"
                           zFract="0.65562662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5055"
                           xFract="0.84911209"
                           y3="4.29879"
                           yFract="0.48633063"
                           z3="6.94787"
                           zFract="0.83966978"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85368"
                           xFract="0.66223842"
                           y3="5.6276"
                           yFract="0.63666154"
                           z3="8.13594"
                           zFract="0.98325141"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11841"
                           xFract="0.80531983"
                           y3="7.43629"
                           yFract="0.84128222"
                           z3="1.66175"
                           zFract="0.2008272"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68108"
                           xFract="0.64271184"
                           y3="5.95557"
                           yFract="0.67376543"
                           z3="3.09399"
                           zFract="0.37391746"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26305"
                           xFract="0.82168324"
                           y3="7.45132"
                           yFract="0.8429826"
                           z3="4.2718"
                           zFract="0.51625914"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74297"
                           xFract="0.64971358"
                           y3="5.69933"
                           yFract="0.6447765"
                           z3="5.43609"
                           zFract="0.65696688"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30096"
                           xFract="0.82597207"
                           y3="7.31742"
                           yFract="0.82783422"
                           z3="6.87609"
                           zFract="0.83099496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s8;s9;;;s3;s13;s3;s10s12s16;s12s17;s18;;s14s16;;s4s22;s22s23;s6s12s24;s20;s2s4s8s10s26;s10s22s26s27;s4s10s22s23s24s25s27s28;s24s25s29;s12s18s25s30;s21;s8s10s14s16s21s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s42s45s46;s11s47;s30s36s48;s13s15s32;s26s28s33s34s44s46s50;s15s50s51;s30s34s36s46s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7722"
                           xFract="0.99241637"
                           y3="8.49599"
                           yFract="0.96116818"
                           z3="8.15306"
                           zFract="0.98532041"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62255"
                           xFract="0.1835623"
                           y3="1.27701"
                           yFract="0.14447067"
                           z3="1.35829"
                           zFract="0.1641532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23721"
                           xFract="0.02683604"
                           y3="8.6866"
                           yFract="0.98273227"
                           z3="2.64167"
                           zFract="0.31925331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36354"
                           xFract="0.15425998"
                           y3="1.33108"
                           yFract="0.15058772"
                           z3="3.97985"
                           zFract="0.48097615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11017"
                           xFract="0.01246375"
                           y3="0.0243"
                           yFract="0.00274911"
                           z3="5.55309"
                           zFract="0.67110666"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.10629"
                           xFract="0.12515678"
                           y3="1.49468"
                           yFract="0.16909611"
                           z3="7.20439"
                           zFract="0.87067095"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75748"
                           xFract="0.99075106"
                           y3="3.0561"
                           yFract="0.34574265"
                           z3="0.05704"
                           zFract="0.00689345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.19666"
                           xFract="0.13538052"
                           y3="4.76065"
                           yFract="0.53858177"
                           z3="1.43453"
                           zFract="0.17336702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83655"
                           xFract="0.99969641"
                           y3="2.81925"
                           yFract="0.31894734"
                           z3="2.72034"
                           zFract="0.3287608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46661"
                           xFract="0.1659205"
                           y3="4.62738"
                           yFract="0.52350467"
                           z3="4.0196"
                           zFract="0.48578005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8186"
                           xFract="0.99766569"
                           y3="2.97362"
                           yFract="0.33641152"
                           z3="5.35815"
                           zFract="0.64754761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24838"
                           xFract="0.1412317"
                           y3="4.85371"
                           yFract="0.54910983"
                           z3="7.00823"
                           zFract="0.84696446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56026"
                           xFract="0.96843918"
                           y3="6.1088"
                           yFract="0.69110065"
                           z3="0.13586"
                           zFract="0.01641907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70675"
                           xFract="0.19308801"
                           y3="7.49213"
                           yFract="0.84759951"
                           z3="1.12944"
                           zFract="0.13649602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.8219"
                           xFract="0.99803903"
                           y3="6.26664"
                           yFract="0.7089574"
                           z3="2.7070"
                           zFract="0.32714862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60485"
                           xFract="0.18155986"
                           y3="7.41899"
                           yFract="0.83932504"
                           z3="4.02926"
                           zFract="0.48694749"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13536"
                           xFract="0.01531355"
                           y3="6.13939"
                           yFract="0.69456136"
                           z3="5.34435"
                           zFract="0.64587984"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6349"
                           xFract="0.18495948"
                           y3="7.35145"
                           yFract="0.8316841"
                           z3="6.91058"
                           zFract="0.83516318"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20391"
                           xFract="0.36246469"
                           y3="8.82129"
                           yFract="0.99797002"
                           z3="8.21292"
                           zFract="0.99255466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39369"
                           xFract="0.49706686"
                           y3="1.55293"
                           yFract="0.17568605"
                           z3="1.42028"
                           zFract="0.17164486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08537"
                           xFract="0.34905402"
                           y3="8.73721"
                           yFract="0.98845788"
                           z3="2.71536"
                           zFract="0.32815895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34942"
                           xFract="0.4920585"
                           y3="1.60534"
                           yFract="0.1816153"
                           z3="4.22716"
                           zFract="0.51086427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.85526"
                           xFract="0.32302122"
                           y3="0.26664"
                           yFract="0.03016551"
                           z3="5.47995"
                           zFract="0.66226749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4314"
                           xFract="0.50133306"
                           y3="1.64564"
                           yFract="0.18617451"
                           z3="6.87906"
                           zFract="0.8313539"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77955"
                           xFract="0.314456"
                           y3="2.91744"
                           yFract="0.33005577"
                           z3="8.08548"
                           zFract="0.97715317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.66306"
                           xFract="0.52754122"
                           y3="4.08578"
                           yFract="0.46223239"
                           z3="1.74264"
                           zFract="0.21060298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57217"
                           xFract="0.29099469"
                           y3="3.08374"
                           yFract="0.34886962"
                           z3="2.76114"
                           zFract="0.33369159"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04341"
                           xFract="0.45743898"
                           y3="4.06079"
                           yFract="0.45940522"
                           z3="4.02569"
                           zFract="0.48651605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64663"
                           xFract="0.2994185"
                           y3="2.82685"
                           yFract="0.31980714"
                           z3="5.42236"
                           zFract="0.65530757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54545"
                           xFract="0.51423576"
                           y3="4.14541"
                           yFract="0.46897845"
                           z3="6.72079"
                           zFract="0.81222652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.16726"
                           xFract="0.3583184"
                           y3="5.58432"
                           yFract="0.63176519"
                           z3="8.22905"
                           zFract="0.99450401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54795"
                           xFract="0.51451859"
                           y3="7.31542"
                           yFract="0.82760796"
                           z3="1.04259"
                           zFract="0.12599996"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.07264"
                           xFract="0.34761385"
                           y3="6.10054"
                           yFract="0.69016618"
                           z3="2.61955"
                           zFract="0.31658004"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3798"
                           xFract="0.49549545"
                           y3="7.54817"
                           yFract="0.85393943"
                           z3="4.37816"
                           zFract="0.52911304"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02354"
                           xFract="0.34205907"
                           y3="5.81964"
                           yFract="0.6583874"
                           z3="5.35334"
                           zFract="0.64696631"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36845"
                           xFract="0.4942114"
                           y3="7.26672"
                           yFract="0.82209843"
                           z3="6.80663"
                           zFract="0.82260053"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74019"
                           xFract="0.64939907"
                           y3="0.21133"
                           yFract="0.02390818"
                           z3="8.08339"
                           zFract="0.97690059"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37542"
                           xFract="0.83439588"
                           y3="1.2069"
                           yFract="0.13653899"
                           z3="1.41203"
                           zFract="0.17064783"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81144"
                           xFract="0.65745972"
                           y3="0.01681"
                           yFract="0.00190175"
                           z3="2.95994"
                           zFract="0.35771714"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.70288"
                           xFract="0.87144208"
                           y3="1.17777"
                           yFract="0.13324345"
                           z3="3.96497"
                           zFract="0.47917786"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90455"
                           xFract="0.66799344"
                           y3="0.21817"
                           yFract="0.024682"
                           z3="5.60454"
                           zFract="0.67732454"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.58793"
                           xFract="0.85843756"
                           y3="1.33825"
                           yFract="0.15139887"
                           z3="7.05001"
                           zFract="0.85201369"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09246"
                           xFract="0.68925207"
                           y3="2.95338"
                           yFract="0.33412173"
                           z3="0.15497"
                           zFract="0.01872856"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.18752"
                           xFract="0.81313838"
                           y3="4.56003"
                           yFract="0.51588523"
                           z3="1.69773"
                           zFract="0.20517548"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19241"
                           xFract="0.70055961"
                           y3="2.76171"
                           yFract="0.31243772"
                           z3="2.93718"
                           zFract="0.35496653"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47321"
                           xFract="0.84545905"
                           y3="4.55847"
                           yFract="0.51570874"
                           z3="4.23198"
                           zFract="0.51144678"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.2837"
                           xFract="0.71088743"
                           y3="2.86497"
                           yFract="0.32411973"
                           z3="5.4259"
                           zFract="0.65573539"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49777"
                           xFract="0.84823758"
                           y3="4.30749"
                           yFract="0.48731488"
                           z3="6.96018"
                           zFract="0.84115748"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83408"
                           xFract="0.66002103"
                           y3="5.62186"
                           yFract="0.63601216"
                           z3="8.15337"
                           zFract="0.98535787"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12059"
                           xFract="0.80556646"
                           y3="7.43604"
                           yFract="0.84125394"
                           z3="1.66761"
                           zFract="0.20153539"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67568"
                           xFract="0.64210092"
                           y3="5.9605"
                           yFract="0.67432318"
                           z3="3.08749"
                           zFract="0.37313192"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26416"
                           xFract="0.82180881"
                           y3="7.45641"
                           yFract="0.84355844"
                           z3="4.25458"
                           zFract="0.51417805"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75333"
                           xFract="0.65088562"
                           y3="5.70066"
                           yFract="0.64492696"
                           z3="5.42866"
                           zFract="0.65606895"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29162"
                           xFract="0.82491542"
                           y3="7.32726"
                           yFract="0.82894744"
                           z3="6.88261"
                           zFract="0.83178292"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s8;s9;;;s3;s13;s3;s10s12s16;s12s17;s18;;s14s16;;s4s22;s22s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s10s22s23s24s25s27s28;s24s25s29;s12s18s30;s21;s8s10s14s16s21s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s41s42s45s46;s11s47;s30s31s36s48;s13s15s32;s26s28s33s34s44s46s50;s15s50s51;s30s34s36s46s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77468"
                           xFract="0.99269693"
                           y3="8.49201"
                           yFract="0.96071792"
                           z3="8.15685"
                           zFract="0.98577844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64073"
                           xFract="0.18561904"
                           y3="1.25596"
                           yFract="0.14208924"
                           z3="1.34835"
                           zFract="0.16295192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23791"
                           xFract="0.02691523"
                           y3="8.68129"
                           yFract="0.98213154"
                           z3="2.64313"
                           zFract="0.31942975"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36354"
                           xFract="0.15425998"
                           y3="1.33008"
                           yFract="0.15047459"
                           z3="3.98094"
                           zFract="0.48110788"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11924"
                           xFract="0.01348986"
                           y3="0.03921"
                           yFract="0.0044359"
                           z3="5.56406"
                           zFract="0.67243242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.11359"
                           xFract="0.12598264"
                           y3="1.49086"
                           yFract="0.16866395"
                           z3="7.18867"
                           zFract="0.86877114"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76568"
                           xFract="0.99167875"
                           y3="3.04913"
                           yFract="0.34495412"
                           z3="0.06191"
                           zFract="0.007482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18925"
                           xFract="0.13454221"
                           y3="4.76553"
                           yFract="0.53913385"
                           z3="1.43507"
                           zFract="0.17343228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83684"
                           xFract="0.99972922"
                           y3="2.83347"
                           yFract="0.32055608"
                           z3="2.71567"
                           zFract="0.32819642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46413"
                           xFract="0.16563993"
                           y3="4.60622"
                           yFract="0.5211108"
                           z3="4.02858"
                           zFract="0.48686531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82312"
                           xFract="0.99817705"
                           y3="2.98226"
                           yFract="0.33738898"
                           z3="5.36301"
                           zFract="0.64813496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24226"
                           xFract="0.14053934"
                           y3="4.85301"
                           yFract="0.54903064"
                           z3="7.01238"
                           zFract="0.847466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.55405"
                           xFract="0.96773663"
                           y3="6.11645"
                           yFract="0.69196611"
                           z3="0.13072"
                           zFract="0.01579788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72391"
                           xFract="0.19502935"
                           y3="7.46871"
                           yFract="0.84494996"
                           z3="1.1365"
                           zFract="0.13734925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81709"
                           xFract="0.99749486"
                           y3="6.26773"
                           yFract="0.70908071"
                           z3="2.71494"
                           zFract="0.32810819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60862"
                           xFract="0.18198637"
                           y3="7.41661"
                           yFract="0.83905578"
                           z3="4.0296"
                           zFract="0.48698858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11591"
                           xFract="0.01311313"
                           y3="6.15064"
                           yFract="0.69583409"
                           z3="5.34529"
                           zFract="0.64599345"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63515"
                           xFract="0.18498776"
                           y3="7.36213"
                           yFract="0.83289235"
                           z3="6.92046"
                           zFract="0.8363572"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20707"
                           xFract="0.36282218"
                           y3="8.81402"
                           yFract="0.99714755"
                           z3="8.20295"
                           zFract="0.99134976"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3831"
                           xFract="0.49586879"
                           y3="1.5578"
                           yFract="0.176237"
                           z3="1.41322"
                           zFract="0.17079164"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08737"
                           xFract="0.34928029"
                           y3="8.74513"
                           yFract="0.98935388"
                           z3="2.71667"
                           zFract="0.32831727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35929"
                           xFract="0.49317512"
                           y3="1.6008"
                           yFract="0.18110168"
                           z3="4.21925"
                           zFract="0.50990832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86402"
                           xFract="0.32401226"
                           y3="0.2531"
                           yFract="0.0286337"
                           z3="5.47897"
                           zFract="0.66214905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43183"
                           xFract="0.50138171"
                           y3="1.64257"
                           yFract="0.1858272"
                           z3="6.88784"
                           zFract="0.83241498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76961"
                           xFract="0.31333147"
                           y3="2.90099"
                           yFract="0.32819475"
                           z3="8.0767"
                           zFract="0.97609209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.64386"
                           xFract="0.52536908"
                           y3="4.08503"
                           yFract="0.46214754"
                           z3="1.72197"
                           zFract="0.20810495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57108"
                           xFract="0.29087137"
                           y3="3.09107"
                           yFract="0.34969887"
                           z3="2.76664"
                           zFract="0.33435628"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0393"
                           xFract="0.45697401"
                           y3="4.06138"
                           yFract="0.45947197"
                           z3="4.01512"
                           zFract="0.48523863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64714"
                           xFract="0.29947619"
                           y3="2.84143"
                           yFract="0.32145661"
                           z3="5.43169"
                           zFract="0.65643513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54354"
                           xFract="0.51401968"
                           y3="4.13738"
                           yFract="0.46807"
                           z3="6.72214"
                           zFract="0.81238967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.17554"
                           xFract="0.35925513"
                           y3="5.58724"
                           yFract="0.63209553"
                           z3="8.2337"
                           zFract="0.99506598"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54304"
                           xFract="0.51396312"
                           y3="7.31675"
                           yFract="0.82775842"
                           z3="1.04337"
                           zFract="0.12609422"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.08044"
                           xFract="0.34849628"
                           y3="6.09471"
                           yFract="0.68950662"
                           z3="2.62527"
                           zFract="0.31727132"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39911"
                           xFract="0.49768003"
                           y3="7.53755"
                           yFract="0.85273797"
                           z3="4.3929"
                           zFract="0.53089441"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03025"
                           xFract="0.34281819"
                           y3="5.82527"
                           yFract="0.65902434"
                           z3="5.35846"
                           zFract="0.64758508"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36306"
                           xFract="0.49360162"
                           y3="7.26454"
                           yFract="0.8218518"
                           z3="6.81846"
                           zFract="0.82403022"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74917"
                           xFract="0.65041499"
                           y3="0.21903"
                           yFract="0.0247793"
                           z3="8.09035"
                           zFract="0.97774173"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36849"
                           xFract="0.83361187"
                           y3="1.21271"
                           yFract="0.13719629"
                           z3="1.38587"
                           zFract="0.16748632"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80717"
                           xFract="0.65697665"
                           y3="0.02303"
                           yFract="0.00260543"
                           z3="2.94985"
                           zFract="0.35649773"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.69363"
                           xFract="0.87039561"
                           y3="1.1523"
                           yFract="0.13036198"
                           z3="3.97159"
                           zFract="0.47997791"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89717"
                           xFract="0.66715853"
                           y3="0.24136"
                           yFract="0.02730554"
                           z3="5.61087"
                           zFract="0.67808954"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.58126"
                           xFract="0.85768297"
                           y3="1.34479"
                           yFract="0.15213876"
                           z3="7.05895"
                           zFract="0.85309411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0920"
                           xFract="0.68920003"
                           y3="2.94673"
                           yFract="0.3333694"
                           z3="0.1445"
                           zFract="0.01746323"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19073"
                           xFract="0.81350153"
                           y3="4.55459"
                           yFract="0.51526979"
                           z3="1.68465"
                           zFract="0.20359473"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19953"
                           xFract="0.70136511"
                           y3="2.75951"
                           yFract="0.31218883"
                           z3="2.92808"
                           zFract="0.35386677"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47821"
                           xFract="0.84602471"
                           y3="4.56448"
                           yFract="0.51638867"
                           z3="4.22971"
                           zFract="0.51117244"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.29055"
                           xFract="0.71166239"
                           y3="2.86693"
                           yFract="0.32434147"
                           z3="5.42704"
                           zFract="0.65587316"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48948"
                           xFract="0.84729971"
                           y3="4.31797"
                           yFract="0.4885005"
                           z3="6.97111"
                           zFract="0.8424784"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81454"
                           xFract="0.65781043"
                           y3="5.61648"
                           yFract="0.63540351"
                           z3="8.17127"
                           zFract="0.98752114"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12215"
                           xFract="0.80574294"
                           y3="7.43575"
                           yFract="0.84122113"
                           z3="1.67168"
                           zFract="0.20202727"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66987"
                           xFract="0.64144363"
                           y3="5.96526"
                           yFract="0.67486168"
                           z3="3.07972"
                           zFract="0.37219289"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26537"
                           xFract="0.8219457"
                           y3="7.4614"
                           yFract="0.84412297"
                           z3="4.23752"
                           zFract="0.5121163"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.76402"
                           xFract="0.652095"
                           y3="5.70242"
                           yFract="0.64512607"
                           z3="5.42212"
                           zFract="0.65527857"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28045"
                           xFract="0.82365173"
                           y3="7.33688"
                           yFract="0.83003577"
                           z3="6.88767"
                           zFract="0.83239444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s8;s9;;;s3;s13;s3;s10s12s16;s12s17;s18;;s14s16;;s4s22;s22s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s10s22s23s24s25s27s28;s24s25s29;s12s30;s21;s8s10s14s16s21s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s41s42s45s46;s11s47;s30s31s36s48;s13s15s32;s26s28s33s34s44s46s50;s15s50s51;s30s34s36s46s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77744"
                           xFract="0.99300918"
                           y3="8.48895"
                           yFract="0.96037173"
                           z3="8.16256"
                           zFract="0.98646851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65843"
                           xFract="0.18762147"
                           y3="1.23574"
                           yFract="0.13980171"
                           z3="1.33783"
                           zFract="0.16168055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23741"
                           xFract="0.02685866"
                           y3="8.67541"
                           yFract="0.98146632"
                           z3="2.64336"
                           zFract="0.31945755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3645"
                           xFract="0.15436859"
                           y3="1.3298"
                           yFract="0.15044291"
                           z3="3.98233"
                           zFract="0.48127587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12857"
                           xFract="0.01454538"
                           y3="0.05251"
                           yFract="0.00594056"
                           z3="5.57545"
                           zFract="0.67380893"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12299"
                           xFract="0.12704608"
                           y3="1.48635"
                           yFract="0.16815372"
                           z3="7.17143"
                           zFract="0.86668764"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77442"
                           xFract="0.99266752"
                           y3="3.04246"
                           yFract="0.34419953"
                           z3="0.0690"
                           zFract="0.00833885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1830"
                           xFract="0.13383513"
                           y3="4.7692"
                           yFract="0.53954905"
                           z3="1.43506"
                           zFract="0.17343107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83709"
                           xFract="0.9997575"
                           y3="2.84886"
                           yFract="0.32229718"
                           z3="2.71023"
                           zFract="0.32753898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46037"
                           xFract="0.16521455"
                           y3="4.58556"
                           yFract="0.51877349"
                           z3="4.03791"
                           zFract="0.48799287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82859"
                           xFract="0.99879588"
                           y3="2.99034"
                           yFract="0.33830309"
                           z3="5.36853"
                           zFract="0.64880207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23645"
                           xFract="0.13988204"
                           y3="4.85072"
                           yFract="0.54877156"
                           z3="7.01618"
                           zFract="0.84792524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.5479"
                           xFract="0.96704086"
                           y3="6.12338"
                           yFract="0.69275011"
                           z3="0.12593"
                           zFract="0.015219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74077"
                           xFract="0.19693676"
                           y3="7.44378"
                           yFract="0.84212958"
                           z3="1.14395"
                           zFract="0.1382496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.8122"
                           xFract="0.99694165"
                           y3="6.26772"
                           yFract="0.70907958"
                           z3="2.72367"
                           zFract="0.32916324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61328"
                           xFract="0.18251356"
                           y3="7.41425"
                           yFract="0.83878879"
                           z3="4.03118"
                           zFract="0.48717953"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09571"
                           xFract="0.01082786"
                           y3="6.16175"
                           yFract="0.69709099"
                           z3="5.34717"
                           zFract="0.64622065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63595"
                           xFract="0.18507826"
                           y3="7.37238"
                           yFract="0.83405196"
                           z3="6.92982"
                           zFract="0.83748839"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20931"
                           xFract="0.3630756"
                           y3="8.80841"
                           yFract="0.99651288"
                           z3="8.19208"
                           zFract="0.99003609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37248"
                           xFract="0.49466733"
                           y3="1.56324"
                           yFract="0.17685244"
                           z3="1.40647"
                           zFract="0.16997589"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09021"
                           xFract="0.34960158"
                           y3="8.75343"
                           yFract="0.99029288"
                           z3="2.7180"
                           zFract="0.328478"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36949"
                           xFract="0.49432906"
                           y3="1.59643"
                           yFract="0.18060729"
                           z3="4.21057"
                           zFract="0.50885932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87255"
                           xFract="0.32497727"
                           y3="0.23882"
                           yFract="0.02701818"
                           z3="5.47931"
                           zFract="0.66219014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43179"
                           xFract="0.50137718"
                           y3="1.64059"
                           yFract="0.1856032"
                           z3="6.89584"
                           zFract="0.83338181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75977"
                           xFract="0.31221825"
                           y3="2.88583"
                           yFract="0.32647967"
                           z3="8.06897"
                           zFract="0.97515789"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.62364"
                           xFract="0.52308155"
                           y3="4.08535"
                           yFract="0.46218374"
                           z3="1.69979"
                           zFract="0.20542444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56936"
                           xFract="0.29067679"
                           y3="3.0961"
                           yFract="0.35026793"
                           z3="2.76932"
                           zFract="0.33468017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03845"
                           xFract="0.45687785"
                           y3="4.06397"
                           yFract="0.45976498"
                           z3="4.00629"
                           zFract="0.4841715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64676"
                           xFract="0.2994332"
                           y3="2.85626"
                           yFract="0.32313435"
                           z3="5.44261"
                           zFract="0.65775484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54087"
                           xFract="0.51371762"
                           y3="4.12888"
                           yFract="0.46710838"
                           z3="6.72346"
                           zFract="0.8125492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.18387"
                           xFract="0.36019752"
                           y3="5.59001"
                           yFract="0.63240891"
                           z3="8.23882"
                           zFract="0.99568475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53886"
                           xFract="0.51349023"
                           y3="7.31782"
                           yFract="0.82787948"
                           z3="1.04595"
                           zFract="0.12640602"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.08877"
                           xFract="0.34943867"
                           y3="6.08779"
                           yFract="0.68872375"
                           z3="2.63119"
                           zFract="0.31798677"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41844"
                           xFract="0.49986687"
                           y3="7.52694"
                           yFract="0.85153764"
                           z3="4.40727"
                           zFract="0.53263107"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03673"
                           xFract="0.34355128"
                           y3="5.83065"
                           yFract="0.65963299"
                           z3="5.36457"
                           zFract="0.64832349"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35833"
                           xFract="0.49306651"
                           y3="7.26247"
                           yFract="0.82161762"
                           z3="6.83021"
                           zFract="0.82545024"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75893"
                           xFract="0.65151916"
                           y3="0.22538"
                           yFract="0.02549769"
                           z3="8.09843"
                           zFract="0.97871822"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36207"
                           xFract="0.83288557"
                           y3="1.21862"
                           yFract="0.1378649"
                           z3="1.35946"
                           zFract="0.16429459"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8016"
                           xFract="0.6563465"
                           y3="0.0301"
                           yFract="0.00340527"
                           z3="2.93917"
                           zFract="0.35520702"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.68298"
                           xFract="0.86919075"
                           y3="1.12753"
                           yFract="0.1275597"
                           z3="3.97903"
                           zFract="0.48087705"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89013"
                           xFract="0.66636208"
                           y3="0.26418"
                           yFract="0.02988721"
                           z3="5.61672"
                           zFract="0.67879653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57344"
                           xFract="0.85679827"
                           y3="1.35255"
                           yFract="0.15301666"
                           z3="7.06715"
                           zFract="0.85408511"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09128"
                           xFract="0.68911858"
                           y3="2.93958"
                           yFract="0.33256051"
                           z3="0.13353"
                           zFract="0.01613748"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.19494"
                           xFract="0.81397782"
                           y3="4.54959"
                           yFract="0.51470413"
                           z3="1.67099"
                           zFract="0.20194388"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20627"
                           xFract="0.70212762"
                           y3="2.75696"
                           yFract="0.31190035"
                           z3="2.91917"
                           zFract="0.35278997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48364"
                           xFract="0.84663902"
                           y3="4.57095"
                           yFract="0.51712063"
                           z3="4.22624"
                           zFract="0.51075308"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.29648"
                           xFract="0.71233326"
                           y3="2.86819"
                           yFract="0.32448402"
                           z3="5.42836"
                           zFract="0.65603269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48074"
                           xFract="0.84631094"
                           y3="4.33014"
                           yFract="0.48987732"
                           z3="6.9807"
                           zFract="0.84363738"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79518"
                           xFract="0.6556202"
                           y3="5.61147"
                           yFract="0.63483672"
                           z3="8.18954"
                           zFract="0.98972912"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12304"
                           xFract="0.80584363"
                           y3="7.43544"
                           yFract="0.84118606"
                           z3="1.67389"
                           zFract="0.20229435"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66372"
                           xFract="0.64074787"
                           y3="5.9697"
                           yFract="0.67536399"
                           z3="3.07064"
                           zFract="0.37109555"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26659"
                           xFract="0.82208372"
                           y3="7.46636"
                           yFract="0.8446841"
                           z3="4.22079"
                           zFract="0.51009443"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77495"
                           xFract="0.65333154"
                           y3="5.70455"
                           yFract="0.64536704"
                           z3="5.41662"
                           zFract="0.65461388"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26743"
                           xFract="0.82217876"
                           y3="7.34628"
                           yFract="0.83109921"
                           z3="6.89125"
                           zFract="0.83282709"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s8;s9;;;s3;s13;s3;s10s12s16;s12s17;s18;;s14s16;;s4s22;s22s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s6s10s22s23s24s25s27s28;s24s25s29;s12s30;s21;s8s10s14s16s21s26s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s11s38s39;s22s24s37s39s40;s11s37s41;s7s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s41s42s45s46;s11s47;s30s31s36s48;s13s15s32;s26s28s32s33s34s44s46s50;s15s50s51;s30s34s36s46s51s52;s1s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78049"
                           xFract="0.99335423"
                           y3="8.48691"
                           yFract="0.96014094"
                           z3="8.17017"
                           zFract="0.9873882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67547"
                           xFract="0.18954924"
                           y3="1.21648"
                           yFract="0.13762279"
                           z3="1.32682"
                           zFract="0.16034996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23578"
                           xFract="0.02667426"
                           y3="8.66908"
                           yFract="0.9807502"
                           z3="2.64227"
                           zFract="0.31932582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36638"
                           xFract="0.15458128"
                           y3="1.33031"
                           yFract="0.15050061"
                           z3="3.98397"
                           zFract="0.48147407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13804"
                           xFract="0.01561674"
                           y3="0.06402"
                           yFract="0.00724271"
                           z3="5.58714"
                           zFract="0.6752217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13429"
                           xFract="0.12832448"
                           y3="1.48119"
                           yFract="0.16756996"
                           z3="7.15283"
                           zFract="0.86443978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78365"
                           xFract="0.99371173"
                           y3="3.03612"
                           yFract="0.34348227"
                           z3="0.07812"
                           zFract="0.00944102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17795"
                           xFract="0.13326382"
                           y3="4.7717"
                           yFract="0.53983188"
                           z3="1.43452"
                           zFract="0.17336581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83726"
                           xFract="0.99977673"
                           y3="2.86507"
                           yFract="0.32413105"
                           z3="2.70416"
                           zFract="0.3268054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4553"
                           xFract="0.16464097"
                           y3="4.56574"
                           yFract="0.51653121"
                           z3="4.0477"
                           zFract="0.48917602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83489"
                           xFract="0.99950861"
                           y3="2.9978"
                           yFract="0.33914705"
                           z3="5.37471"
                           zFract="0.64954894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23099"
                           xFract="0.13926434"
                           y3="4.84695"
                           yFract="0.54834506"
                           z3="7.01958"
                           zFract="0.84833614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.54187"
                           xFract="0.96635868"
                           y3="6.12954"
                           yFract="0.69344701"
                           z3="0.12154"
                           zFract="0.01468845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75717"
                           xFract="0.19879212"
                           y3="7.41756"
                           yFract="0.83916326"
                           z3="1.15173"
                           zFract="0.13918983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80731"
                           xFract="0.99638843"
                           y3="6.26654"
                           yFract="0.70894609"
                           z3="2.73311"
                           zFract="0.33030409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61877"
                           xFract="0.18313466"
                           y3="7.41192"
                           yFract="0.8385252"
                           z3="4.0340"
                           zFract="0.48752033"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07501"
                           xFract="0.00848603"
                           y3="6.17265"
                           yFract="0.69832412"
                           z3="5.35004"
                           zFract="0.6465675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63728"
                           xFract="0.18522873"
                           y3="7.38203"
                           yFract="0.83514368"
                           z3="6.93856"
                           zFract="0.83854464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21058"
                           xFract="0.36321928"
                           y3="8.80451"
                           yFract="0.99607166"
                           z3="8.18042"
                           zFract="0.98862694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36186"
                           xFract="0.49346586"
                           y3="1.56924"
                           yFract="0.17753123"
                           z3="1.40004"
                           zFract="0.1691988"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09394"
                           xFract="0.35002356"
                           y3="8.76195"
                           yFract="0.99125676"
                           z3="2.71951"
                           zFract="0.32866049"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37981"
                           xFract="0.49549658"
                           y3="1.59235"
                           yFract="0.18014571"
                           z3="4.20124"
                           zFract="0.50773176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88084"
                           xFract="0.32591514"
                           y3="0.22395"
                           yFract="0.02533591"
                           z3="5.4809"
                           zFract="0.6623823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43124"
                           xFract="0.50131496"
                           y3="1.63975"
                           yFract="0.18550817"
                           z3="6.90299"
                           zFract="0.83424591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75009"
                           xFract="0.31112313"
                           y3="2.87212"
                           yFract="0.32492863"
                           z3="8.06237"
                           zFract="0.97436026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.60257"
                           xFract="0.52069786"
                           y3="4.08664"
                           yFract="0.46232968"
                           z3="1.67627"
                           zFract="0.20258198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56693"
                           xFract="0.29040188"
                           y3="3.09863"
                           yFract="0.35055415"
                           z3="2.76903"
                           zFract="0.33464512"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04096"
                           xFract="0.45716181"
                           y3="4.06856"
                           yFract="0.46028425"
                           z3="3.9993"
                           zFract="0.48332674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64561"
                           xFract="0.2993031"
                           y3="2.87116"
                           yFract="0.32482002"
                           z3="5.45498"
                           zFract="0.65924979"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53753"
                           xFract="0.51333976"
                           y3="4.12005"
                           yFract="0.46610942"
                           z3="6.72469"
                           zFract="0.81269784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.1921"
                           xFract="0.3611286"
                           y3="5.5925"
                           yFract="0.63269061"
                           z3="8.24435"
                           zFract="0.99635306"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53545"
                           xFract="0.51310445"
                           y3="7.31872"
                           yFract="0.82798129"
                           z3="1.0504"
                           zFract="0.12694382"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.09759"
                           xFract="0.35043649"
                           y3="6.07979"
                           yFract="0.68781869"
                           z3="2.63739"
                           zFract="0.31873606"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43772"
                           xFract="0.50204806"
                           y3="7.5165"
                           yFract="0.85035654"
                           z3="4.42114"
                           zFract="0.5343073"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04287"
                           xFract="0.34424591"
                           y3="5.83565"
                           yFract="0.66019865"
                           z3="5.37163"
                           zFract="0.64917671"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35441"
                           xFract="0.49262303"
                           y3="7.26047"
                           yFract="0.82139136"
                           z3="6.84175"
                           zFract="0.82684488"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76927"
                           xFract="0.65268895"
                           y3="0.23024"
                           yFract="0.02604751"
                           z3="8.10759"
                           zFract="0.97982523"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35635"
                           xFract="0.83223845"
                           y3="1.22461"
                           yFract="0.13854256"
                           z3="1.33315"
                           zFract="0.16111496"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79471"
                           xFract="0.65556702"
                           y3="0.03794"
                           yFract="0.00429223"
                           z3="2.92789"
                           zFract="0.3538438"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.6711"
                           xFract="0.86784674"
                           y3="1.10381"
                           yFract="0.12487621"
                           z3="3.98711"
                           zFract="0.48185354"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88351"
                           xFract="0.66561314"
                           y3="0.28641"
                           yFract="0.03240213"
                           z3="5.62206"
                           zFract="0.67944188"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56475"
                           xFract="0.85581516"
                           y3="1.36147"
                           yFract="0.1540258"
                           z3="7.07449"
                           zFract="0.85497217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09023"
                           xFract="0.68899979"
                           y3="2.93201"
                           yFract="0.3317041"
                           z3="0.12215"
                           zFract="0.01476217"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20007"
                           xFract="0.81455819"
                           y3="4.54505"
                           yFract="0.51419051"
                           z3="1.65684"
                           zFract="0.20023381"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.21255"
                           xFract="0.70283809"
                           y3="2.75412"
                           yFract="0.31157905"
                           z3="2.91044"
                           zFract="0.35173492"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48943"
                           xFract="0.84729406"
                           y3="4.57779"
                           yFract="0.51789445"
                           z3="4.22152"
                           zFract="0.51018266"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30152"
                           xFract="0.71290344"
                           y3="2.8688"
                           yFract="0.32455303"
                           z3="5.42982"
                           zFract="0.65620914"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47168"
                           xFract="0.84528596"
                           y3="4.34386"
                           yFract="0.49142949"
                           z3="6.98899"
                           zFract="0.84463925"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77612"
                           xFract="0.6534639"
                           y3="5.60683"
                           yFract="0.63431179"
                           z3="8.20802"
                           zFract="0.99196248"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12324"
                           xFract="0.80586626"
                           y3="7.43514"
                           yFract="0.84115212"
                           z3="1.6742"
                           zFract="0.20233181"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65731"
                           xFract="0.64002269"
                           y3="5.9737"
                           yFract="0.67581652"
                           z3="3.06023"
                           zFract="0.36983747"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2677"
                           xFract="0.8222093"
                           y3="7.47136"
                           yFract="0.84524976"
                           z3="4.20457"
                           zFract="0.5081342"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.78603"
                           xFract="0.65458504"
                           y3="5.70695"
                           yFract="0.64563856"
                           z3="5.41227"
                           zFract="0.65408817"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25259"
                           xFract="0.82049988"
                           y3="7.35545"
                           yFract="0.83213663"
                           z3="6.89332"
                           zFract="0.83307726"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;;;s7;s8;s9;;;s3;s13;s3;s10s12s16;s12s17;s18;;s14s16;;s4s22;s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s6s10s22s23s24s25s28;s24s25s29;s12s30;s21;s8s10s14s16s21s26s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s11s38s39;s22s24s37s40;s11s37s41;s20s26s38;s9s13s15s26s43;s9s20s22s26s38s40s44;s9s11s15s44s45;s11s22s24s30s40s41s42s45s46;s11s47;s30s31s36s48;s13s15s32;s26s28s32s33s34s44s46s50;s15s50s51;s30s34s36s46s48s51s52;s1s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78383"
                           xFract="0.99373209"
                           y3="8.48599"
                           yFract="0.96003686"
                           z3="8.1796"
                           zFract="0.98852784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69166"
                           xFract="0.19138085"
                           y3="1.19827"
                           yFract="0.13556266"
                           z3="1.3154"
                           zFract="0.15896982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.23314"
                           xFract="0.02637559"
                           y3="8.66241"
                           yFract="0.97999561"
                           z3="2.63983"
                           zFract="0.31903094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36912"
                           xFract="0.15489126"
                           y3="1.33161"
                           yFract="0.15064768"
                           z3="3.98582"
                           zFract="0.48169764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1475"
                           xFract="0.01668697"
                           y3="0.07358"
                           yFract="0.00832425"
                           z3="5.5990"
                           zFract="0.67665502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14732"
                           xFract="0.12979858"
                           y3="1.47547"
                           yFract="0.16692284"
                           z3="7.1331"
                           zFract="0.86205535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79332"
                           xFract="0.99480571"
                           y3="3.03013"
                           yFract="0.34280461"
                           z3="0.08905"
                           zFract="0.01076194"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17411"
                           xFract="0.13282939"
                           y3="4.7731"
                           yFract="0.53999026"
                           z3="1.43344"
                           zFract="0.17323529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83727"
                           xFract="0.99977787"
                           y3="2.88182"
                           yFract="0.32602601"
                           z3="2.69763"
                           zFract="0.32601623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44894"
                           xFract="0.16392145"
                           y3="4.54707"
                           yFract="0.51441904"
                           z3="4.0580"
                           zFract="0.4904208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00266"
                           xFract="0.00030093"
                           y3="3.00457"
                           yFract="0.33991296"
                           z3="5.38153"
                           zFract="0.65037315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22593"
                           xFract="0.13869189"
                           y3="4.84183"
                           yFract="0.54776582"
                           z3="7.02255"
                           zFract="0.84869507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.5360"
                           xFract="0.96569459"
                           y3="6.13489"
                           yFract="0.69405226"
                           z3="0.11756"
                           zFract="0.01420746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.77299"
                           xFract="0.20058187"
                           y3="7.39027"
                           yFract="0.83607589"
                           z3="1.15979"
                           zFract="0.14016391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80252"
                           xFract="0.99584653"
                           y3="6.26413"
                           yFract="0.70867344"
                           z3="2.74318"
                           zFract="0.33152108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62504"
                           xFract="0.183844"
                           y3="7.4096"
                           yFract="0.83826273"
                           z3="4.03802"
                           zFract="0.48800616"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05402"
                           xFract="0.00611139"
                           y3="6.1833"
                           yFract="0.69952898"
                           z3="5.35395"
                           zFract="0.64704003"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63907"
                           xFract="0.18543124"
                           y3="7.39092"
                           yFract="0.83614942"
                           z3="6.94657"
                           zFract="0.83951267"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21087"
                           xFract="0.36325209"
                           y3="8.80231"
                           yFract="0.99582277"
                           z3="8.16811"
                           zFract="0.98713924"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3513"
                           xFract="0.49227119"
                           y3="1.57577"
                           yFract="0.17826998"
                           z3="1.39393"
                           zFract="0.16846039"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09858"
                           xFract="0.35054849"
                           y3="8.77051"
                           yFract="0.99222517"
                           z3="2.7213"
                           zFract="0.32887682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39006"
                           xFract="0.49665619"
                           y3="1.58872"
                           yFract="0.17973504"
                           z3="4.19138"
                           zFract="0.50654015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88891"
                           xFract="0.32682811"
                           y3="0.20868"
                           yFract="0.02360838"
                           z3="5.48363"
                           zFract="0.66271223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43013"
                           xFract="0.50118938"
                           y3="1.64005"
                           yFract="0.18554211"
                           z3="6.90927"
                           zFract="0.83500486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74063"
                           xFract="0.3100529"
                           y3="2.86002"
                           yFract="0.32355973"
                           z3="8.05697"
                           zFract="0.97370766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.58084"
                           xFract="0.51823951"
                           y3="4.08881"
                           yFract="0.46257518"
                           z3="1.65162"
                           zFract="0.19960296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56384"
                           xFract="0.2900523"
                           y3="3.09857"
                           yFract="0.35054736"
                           z3="2.76573"
                           zFract="0.33424631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04682"
                           xFract="0.45782476"
                           y3="4.07508"
                           yFract="0.46102187"
                           z3="3.99414"
                           zFract="0.48270314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64379"
                           xFract="0.2990972"
                           y3="2.88599"
                           yFract="0.32649777"
                           z3="5.46866"
                           zFract="0.66090306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5336"
                           xFract="0.51289515"
                           y3="4.11104"
                           yFract="0.4650901"
                           z3="6.7258"
                           zFract="0.81283199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20005"
                           xFract="0.362028"
                           y3="5.59461"
                           yFract="0.63292931"
                           z3="8.25022"
                           zFract="0.99706247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5328"
                           xFract="0.51280465"
                           y3="7.31957"
                           yFract="0.82807746"
                           z3="1.05674"
                           zFract="0.12771002"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10686"
                           xFract="0.35148523"
                           y3="6.07072"
                           yFract="0.68679258"
                           z3="2.64391"
                           zFract="0.31952402"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45687"
                           xFract="0.50421453"
                           y3="7.50642"
                           yFract="0.84921617"
                           z3="4.43437"
                           zFract="0.53590618"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04857"
                           xFract="0.34489076"
                           y3="5.84016"
                           yFract="0.66070887"
                           z3="5.37955"
                           zFract="0.65013386"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35145"
                           xFract="0.49228816"
                           y3="7.25851"
                           yFract="0.82116962"
                           z3="6.85296"
                           zFract="0.82819964"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77994"
                           xFract="0.65389606"
                           y3="0.23349"
                           yFract="0.02641519"
                           z3="8.11777"
                           zFract="0.98105551"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3515"
                           xFract="0.83168976"
                           y3="1.23064"
                           yFract="0.13922474"
                           z3="1.30733"
                           zFract="0.15799454"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78654"
                           xFract="0.65464274"
                           y3="0.04646"
                           yFract="0.00525611"
                           z3="2.9160"
                           zFract="0.35240686"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.65821"
                           xFract="0.86638847"
                           y3="1.08146"
                           yFract="0.12234771"
                           z3="3.99567"
                           zFract="0.48288804"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87739"
                           xFract="0.66492078"
                           y3="0.30781"
                           yFract="0.03482316"
                           z3="5.62682"
                           zFract="0.68001714"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55545"
                           xFract="0.85476303"
                           y3="1.37147"
                           yFract="0.15515712"
                           z3="7.08087"
                           zFract="0.85574321"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08879"
                           xFract="0.68883688"
                           y3="2.92419"
                           yFract="0.33081941"
                           z3="0.11042"
                           zFract="0.01334457"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.20608"
                           xFract="0.81523811"
                           y3="4.54098"
                           yFract="0.51373006"
                           z3="1.64226"
                           zFract="0.19847178"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.21831"
                           xFract="0.70348973"
                           y3="2.75107"
                           yFract="0.311234"
                           z3="2.9019"
                           zFract="0.35070284"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49553"
                           xFract="0.84798416"
                           y3="4.58485"
                           yFract="0.51869316"
                           z3="4.21555"
                           zFract="0.50946116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30566"
                           xFract="0.71337181"
                           y3="2.86883"
                           yFract="0.32455642"
                           z3="5.43134"
                           zFract="0.65639283"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46241"
                           xFract="0.84423723"
                           y3="4.35896"
                           yFract="0.49313778"
                           z3="6.99602"
                           zFract="0.84548884"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75747"
                           xFract="0.65135399"
                           y3="5.60256"
                           yFract="0.63382871"
                           z3="8.22661"
                           zFract="0.99420913"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12273"
                           xFract="0.80580856"
                           y3="7.43489"
                           yFract="0.84112384"
                           z3="1.67256"
                           zFract="0.20213362"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65075"
                           xFract="0.63928054"
                           y3="5.97715"
                           yFract="0.67620682"
                           z3="3.04851"
                           zFract="0.36842107"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26858"
                           xFract="0.82230886"
                           y3="7.47642"
                           yFract="0.84582221"
                           z3="4.18898"
                           zFract="0.5062501"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79718"
                           xFract="0.65584646"
                           y3="5.70955"
                           yFract="0.6459327"
                           z3="5.40915"
                           zFract="0.65371111"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2360"
                           xFract="0.81862302"
                           y3="7.36442"
                           yFract="0.83315143"
                           z3="6.89395"
                           zFract="0.8331534"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;s7;s8;s4s6s10;;;s3;s13;s3;s10s12s16;s12s17;s18;s2;s14s16;;s4s22;s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s6s10s11s22s23s24s25s28;s24s25s29;s12s30;s21;s8s10s14s16s26s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s39;s22s24s37s40;s37s41;s20s26s38;s7s9s13s15s26s43;s9s20s22s26s38s40s44;s9s15s44s45;s22s24s30s40s41s42s45s46;s47;s30s31s36s48;s13s15s32;s26s28s32s33s34s44s46s50;s15s50s51;s30s34s36s46s48s51s52;s1s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78742"
                           xFract="0.99413824"
                           y3="8.48623"
                           yFract="0.96006401"
                           z3="8.19075"
                           zFract="0.98987535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7068"
                           xFract="0.19309367"
                           y3="1.1812"
                           yFract="0.1336315"
                           z3="1.30368"
                           zFract="0.15755342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22962"
                           xFract="0.02597737"
                           y3="8.65552"
                           yFract="0.97921613"
                           z3="2.63606"
                           zFract="0.31857532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37264"
                           xFract="0.15528948"
                           y3="1.33371"
                           yFract="0.15088525"
                           z3="3.98784"
                           zFract="0.48194177"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15678"
                           xFract="0.01773683"
                           y3="0.08104"
                           yFract="0.00916822"
                           z3="5.61084"
                           zFract="0.67808592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16185"
                           xFract="0.13144239"
                           y3="1.46927"
                           yFract="0.16622143"
                           z3="7.11248"
                           zFract="0.85956337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80338"
                           xFract="0.99594382"
                           y3="3.02447"
                           yFract="0.34216428"
                           z3="0.10151"
                           zFract="0.01226777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17149"
                           xFract="0.13253298"
                           y3="4.77345"
                           yFract="0.54002986"
                           z3="1.43187"
                           zFract="0.17304555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83709"
                           xFract="0.9997575"
                           y3="2.89881"
                           yFract="0.32794812"
                           z3="2.69076"
                           zFract="0.32518597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44133"
                           xFract="0.16306052"
                           y3="4.52981"
                           yFract="0.51246638"
                           z3="4.06884"
                           zFract="0.49173085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01022"
                           xFract="0.00115621"
                           y3="3.0106"
                           yFract="0.34059514"
                           z3="5.38897"
                           zFract="0.6512723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22128"
                           xFract="0.13816583"
                           y3="4.83548"
                           yFract="0.54704743"
                           z3="7.02506"
                           zFract="0.84899841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.53034"
                           xFract="0.96505427"
                           y3="6.13943"
                           yFract="0.69456588"
                           z3="0.1140"
                           zFract="0.01377722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.78811"
                           xFract="0.20229243"
                           y3="7.36219"
                           yFract="0.83289914"
                           z3="1.16805"
                           zFract="0.14116215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79792"
                           xFract="0.99532612"
                           y3="6.26044"
                           yFract="0.70825598"
                           z3="2.75377"
                           zFract="0.33280091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63202"
                           xFract="0.18463366"
                           y3="7.40729"
                           yFract="0.83800139"
                           z3="4.04318"
                           zFract="0.48862976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03299"
                           xFract="0.00373222"
                           y3="6.19367"
                           yFract="0.70070216"
                           z3="5.35897"
                           zFract="0.64764671"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64128"
                           xFract="0.18568126"
                           y3="7.39889"
                           yFract="0.83705109"
                           z3="6.95378"
                           zFract="0.84038402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21021"
                           xFract="0.36317742"
                           y3="8.80179"
                           yFract="0.99576394"
                           z3="8.15532"
                           zFract="0.98559353"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34084"
                           xFract="0.49108783"
                           y3="1.58281"
                           yFract="0.17906643"
                           z3="1.38815"
                           zFract="0.16776186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10412"
                           xFract="0.35117525"
                           y3="8.77893"
                           yFract="0.99317775"
                           z3="2.72348"
                           zFract="0.32914028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4000"
                           xFract="0.49778072"
                           y3="1.58568"
                           yFract="0.17939112"
                           z3="4.18112"
                           zFract="0.5053002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8968"
                           xFract="0.32772072"
                           y3="0.19316"
                           yFract="0.02185257"
                           z3="5.4874"
                           zFract="0.66316784"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42847"
                           xFract="0.50100159"
                           y3="1.64145"
                           yFract="0.18570049"
                           z3="6.91466"
                           zFract="0.83565626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73147"
                           xFract="0.30901661"
                           y3="2.8497"
                           yFract="0.32239221"
                           z3="8.05286"
                           zFract="0.97321095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55861"
                           xFract="0.51572458"
                           y3="4.09173"
                           yFract="0.46290552"
                           z3="1.62603"
                           zFract="0.19651033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56016"
                           xFract="0.28963597"
                           y3="3.09593"
                           yFract="0.3502487"
                           z3="2.75948"
                           zFract="0.33349098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05592"
                           xFract="0.45885427"
                           y3="4.08338"
                           yFract="0.46196087"
                           z3="3.99079"
                           zFract="0.48229828"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64145"
                           xFract="0.29883247"
                           y3="2.90061"
                           yFract="0.32815176"
                           z3="5.48345"
                           zFract="0.66269047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52917"
                           xFract="0.51239398"
                           y3="4.10198"
                           yFract="0.46406513"
                           z3="6.72675"
                           zFract="0.8129468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20755"
                           xFract="0.36287649"
                           y3="5.59624"
                           yFract="0.63311372"
                           z3="8.25633"
                           zFract="0.99780088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53089"
                           xFract="0.51258856"
                           y3="7.32052"
                           yFract="0.82818493"
                           z3="1.06495"
                           zFract="0.12870223"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11649"
                           xFract="0.35257469"
                           y3="6.06059"
                           yFract="0.68564656"
                           z3="2.65081"
                           zFract="0.3203579"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4758"
                           xFract="0.50635612"
                           y3="7.49688"
                           yFract="0.84813689"
                           z3="4.44683"
                           zFract="0.53741201"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05374"
                           xFract="0.34547566"
                           y3="5.84406"
                           yFract="0.66115009"
                           z3="5.38826"
                           zFract="0.65118649"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34957"
                           xFract="0.49207547"
                           y3="7.25658"
                           yFract="0.82095127"
                           z3="6.86372"
                           zFract="0.82950001"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79064"
                           xFract="0.65510658"
                           y3="0.23502"
                           yFract="0.02658828"
                           z3="8.12885"
                           zFract="0.98239456"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34772"
                           xFract="0.83126212"
                           y3="1.23669"
                           yFract="0.13990919"
                           z3="1.28242"
                           zFract="0.15498409"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77711"
                           xFract="0.6535759"
                           y3="0.05555"
                           yFract="0.00628448"
                           z3="2.90347"
                           zFract="0.35089258"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.64453"
                           xFract="0.86484083"
                           y3="1.06075"
                           yFract="0.12000475"
                           z3="4.00457"
                           zFract="0.48396363"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87182"
                           xFract="0.66429063"
                           y3="0.3282"
                           yFract="0.03712992"
                           z3="5.6310"
                           zFract="0.68052231"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54588"
                           xFract="0.85368036"
                           y3="1.38246"
                           yFract="0.15640044"
                           z3="7.08618"
                           zFract="0.85638494"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0869"
                           xFract="0.68862306"
                           y3="2.91626"
                           yFract="0.32992227"
                           z3="0.09846"
                           zFract="0.01189917"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.21287"
                           xFract="0.81600627"
                           y3="4.53738"
                           yFract="0.51332279"
                           z3="1.62735"
                           zFract="0.19666986"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.2235"
                           xFract="0.70407689"
                           y3="2.74791"
                           yFract="0.3108765"
                           z3="2.89354"
                           zFract="0.34969251"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50187"
                           xFract="0.84870142"
                           y3="4.5920"
                           yFract="0.51950206"
                           z3="4.20832"
                           zFract="0.5085874"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30895"
                           xFract="0.71374401"
                           y3="2.86837"
                           yFract="0.32450438"
                           z3="5.43288"
                           zFract="0.65657895"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45308"
                           xFract="0.84318171"
                           y3="4.37527"
                           yFract="0.49498296"
                           z3="7.00185"
                           zFract="0.84619342"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73938"
                           xFract="0.64930743"
                           y3="5.59867"
                           yFract="0.63338863"
                           z3="8.24513"
                           zFract="0.99644733"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12151"
                           xFract="0.80567054"
                           y3="7.4347"
                           yFract="0.84110234"
                           z3="1.66897"
                           zFract="0.20169975"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64412"
                           xFract="0.63853048"
                           y3="5.97993"
                           yFract="0.67652133"
                           z3="3.03553"
                           zFract="0.3668524"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26911"
                           xFract="0.82236882"
                           y3="7.48155"
                           yFract="0.84640258"
                           z3="4.17415"
                           zFract="0.50445786"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.80834"
                           xFract="0.65710901"
                           y3="5.71225"
                           yFract="0.64623816"
                           z3="5.40731"
                           zFract="0.65348874"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21779"
                           xFract="0.81656288"
                           y3="7.3732"
                           yFract="0.83414473"
                           z3="6.8932"
                           zFract="0.83306276"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;s7;s8;s4s6s10;;;s3s8;s13;s3;s10s12s16;s12s17;s18;s2;s14s16;;s4s22;s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s6s10s11s22s24s25s28;s24s25s29;s12s30;s21;s8s10s14s16s26s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s39;s22s24s37s40;s37s41;s20s26s38;s7s9s13s15s43;s9s20s22s26s38s40s44;s9s15s44s45;s22s30s40s41s42s45s46;s47;s30s31s36s48;s13s15s32;s26s28s32s33s34s44s46s50;s15s50s51;s30s34s36s46s48s51s52;s1s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79121"
                           xFract="0.99456701"
                           y3="8.48767"
                           yFract="0.96022692"
                           z3="8.20345"
                           zFract="0.99141018"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72069"
                           xFract="0.19466507"
                           y3="1.16532"
                           yFract="0.13183496"
                           z3="1.29176"
                           zFract="0.15611286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22536"
                           xFract="0.02549542"
                           y3="8.64855"
                           yFract="0.9784276"
                           z3="2.63099"
                           zFract="0.3179626"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37684"
                           xFract="0.15576464"
                           y3="1.33657"
                           yFract="0.15120881"
                           z3="3.98999"
                           zFract="0.4822016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16569"
                           xFract="0.01874484"
                           y3="0.08628"
                           yFract="0.00976103"
                           z3="5.62248"
                           zFract="0.67949264"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17767"
                           xFract="0.13323214"
                           y3="1.46273"
                           yFract="0.16548154"
                           z3="7.09126"
                           zFract="0.85699887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81377"
                           xFract="0.99711926"
                           y3="3.01914"
                           yFract="0.34156129"
                           z3="0.11523"
                           zFract="0.01392587"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1701"
                           xFract="0.13237573"
                           y3="4.77286"
                           yFract="0.53996311"
                           z3="1.42981"
                           zFract="0.17279659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8367"
                           xFract="0.99971338"
                           y3="2.91575"
                           yFract="0.32986457"
                           z3="2.68373"
                           zFract="0.32433638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43259"
                           xFract="0.16207175"
                           y3="4.51419"
                           yFract="0.51069926"
                           z3="4.08016"
                           zFract="0.4930989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01815"
                           xFract="0.00205335"
                           y3="3.01585"
                           yFract="0.34118909"
                           z3="5.39703"
                           zFract="0.65224637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21709"
                           xFract="0.1376918"
                           y3="4.82802"
                           yFract="0.54620347"
                           z3="7.02708"
                           zFract="0.84924253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.52496"
                           xFract="0.96444562"
                           y3="6.14317"
                           yFract="0.69498899"
                           z3="0.11084"
                           zFract="0.01339533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.80243"
                           xFract="0.20391248"
                           y3="7.33362"
                           yFract="0.82966696"
                           z3="1.17643"
                           zFract="0.1421749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79359"
                           xFract="0.99483626"
                           y3="6.25549"
                           yFract="0.70769598"
                           z3="2.76476"
                           zFract="0.33412908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63958"
                           xFract="0.18548893"
                           y3="7.40499"
                           yFract="0.83774119"
                           z3="4.04941"
                           zFract="0.48938267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01213"
                           xFract="0.00137229"
                           y3="6.2037"
                           yFract="0.70183687"
                           z3="5.36513"
                           zFract="0.64839117"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64382"
                           xFract="0.18596861"
                           y3="7.40581"
                           yFract="0.83783396"
                           z3="6.96014"
                           zFract="0.84115264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20864"
                           xFract="0.3629998"
                           y3="8.80287"
                           yFract="0.99588613"
                           z3="8.14223"
                           zFract="0.98401157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33056"
                           xFract="0.48992483"
                           y3="1.59031"
                           yFract="0.17991492"
                           z3="1.38268"
                           zFract="0.1671008"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11053"
                           xFract="0.35190042"
                           y3="8.78705"
                           yFract="0.99409638"
                           z3="2.72612"
                           zFract="0.32945933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40944"
                           xFract="0.49884868"
                           y3="1.58336"
                           yFract="0.17912865"
                           z3="4.1706"
                           zFract="0.50402883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90452"
                           xFract="0.3285941"
                           y3="0.17756"
                           yFract="0.02008771"
                           z3="5.49208"
                           zFract="0.66373343"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42626"
                           xFract="0.50075156"
                           y3="1.64392"
                           yFract="0.18597993"
                           z3="6.91918"
                           zFract="0.83620251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72266"
                           xFract="0.30801992"
                           y3="2.8413"
                           yFract="0.3214419"
                           z3="8.05011"
                           zFract="0.97287861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53605"
                           xFract="0.51317232"
                           y3="4.09528"
                           yFract="0.46330714"
                           z3="1.59978"
                           zFract="0.19333795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55608"
                           xFract="0.2891744"
                           y3="3.09085"
                           yFract="0.34967398"
                           z3="2.75046"
                           zFract="0.33240089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06803"
                           xFract="0.46022429"
                           y3="4.09321"
                           yFract="0.46307296"
                           z3="3.98912"
                           zFract="0.48209646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63869"
                           xFract="0.29852023"
                           y3="2.91491"
                           yFract="0.32976954"
                           z3="5.49914"
                           zFract="0.66458665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52431"
                           xFract="0.51184415"
                           y3="4.09304"
                           yFract="0.46305373"
                           z3="6.72751"
                           zFract="0.81303865"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.21445"
                           xFract="0.3636571"
                           y3="5.59731"
                           yFract="0.63323477"
                           z3="8.26259"
                           zFract="0.99855742"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52967"
                           xFract="0.51245054"
                           y3="7.32169"
                           yFract="0.8283173"
                           z3="1.07499"
                           zFract="0.12991559"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.12641"
                           xFract="0.35369696"
                           y3="6.04945"
                           yFract="0.68438626"
                           z3="2.65816"
                           zFract="0.32124617"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49445"
                           xFract="0.50846603"
                           y3="7.48802"
                           yFract="0.84713454"
                           z3="4.45841"
                           zFract="0.53881148"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0583"
                           xFract="0.34599154"
                           y3="5.84728"
                           yFract="0.66151437"
                           z3="5.39769"
                           zFract="0.65232613"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34889"
                           xFract="0.49199854"
                           y3="7.25462"
                           yFract="0.82072953"
                           z3="6.87393"
                           zFract="0.83073392"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80109"
                           xFract="0.65628881"
                           y3="0.23477"
                           yFract="0.02656"
                           z3="8.14069"
                           zFract="0.98382546"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34517"
                           xFract="0.83097364"
                           y3="1.24276"
                           yFract="0.1405959"
                           z3="1.25883"
                           zFract="0.15213317"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76654"
                           xFract="0.6523801"
                           y3="0.06505"
                           yFract="0.00735924"
                           z3="2.8903"
                           zFract="0.34930095"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.63029"
                           xFract="0.86322983"
                           y3="1.04193"
                           yFract="0.11787561"
                           z3="4.01369"
                           zFract="0.48506581"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86683"
                           xFract="0.6637261"
                           y3="0.34735"
                           yFract="0.03929639"
                           z3="5.63459"
                           zFract="0.68095617"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53635"
                           xFract="0.85260221"
                           y3="1.39432"
                           yFract="0.15774218"
                           z3="7.09029"
                           zFract="0.85688164"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08449"
                           xFract="0.68835041"
                           y3="2.9084"
                           yFract="0.32903305"
                           z3="0.08635"
                           zFract="0.01043564"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.22036"
                           xFract="0.81685363"
                           y3="4.53424"
                           yFract="0.51296756"
                           z3="1.61219"
                           zFract="0.19483773"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.22808"
                           xFract="0.70459503"
                           y3="2.74471"
                           yFract="0.31051448"
                           z3="2.88535"
                           zFract="0.34870272"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50836"
                           xFract="0.84943564"
                           y3="4.59907"
                           yFract="0.5203019"
                           z3="4.1999"
                           zFract="0.50756982"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.31142"
                           xFract="0.71402345"
                           y3="2.86753"
                           yFract="0.32440935"
                           z3="5.43436"
                           zFract="0.65675781"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44379"
                           xFract="0.84213071"
                           y3="4.39259"
                           yFract="0.49694241"
                           z3="7.00653"
                           zFract="0.84675901"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.72201"
                           xFract="0.64734233"
                           y3="5.59515"
                           yFract="0.63299041"
                           z3="8.26342"
                           zFract="0.99865773"/>
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                           id="a50"
                           x3="7.11958"
                           xFract="0.80545219"
                           y3="7.43458"
                           yFract="0.84108877"
                           z3="1.66348"
                           zFract="0.20103627"/>
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                           id="a51"
                           x3="5.63753"
                           xFract="0.63778494"
                           y3="5.98198"
                           yFract="0.67675325"
                           z3="3.02138"
                           zFract="0.36514234"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26916"
                           xFract="0.82237447"
                           y3="7.48675"
                           yFract="0.84699086"
                           z3="4.1602"
                           zFract="0.50277196"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81944"
                           xFract="0.65836478"
                           y3="5.71496"
                           yFract="0.64654475"
                           z3="5.40678"
                           zFract="0.65342469"/>
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                           id="a54"
                           x3="7.19815"
                           xFract="0.81434097"
                           y3="7.38179"
                           yFract="0.83511653"
                           z3="6.8912"
                           zFract="0.83282105"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;s7;s8;s4s6s10;;;s3s8;s13;s3;s10s12s16;s12s17;s18;s2;s14s16;;s4s6s22;s23;s6s24;s20;s2s4s8s10s26;s10s22s26s27;s4s6s10s11s22s24s25s28;s24s25s29;s12s30;s21;s8s14s16s26s28s32;s21s33;s10s12s16s18s28s30s34;s19s31s34s35;s24;s7s9;s20s22s38;s9s39;s22s24s37s40;s37s41;s20s26s38;s7s9s13s15s43;s9s20s22s26s38s40s44;s9s15s44s45;s22s30s40s41s42s45s46;s47;s30s31s36s48;s13s15s32;s26s28s32s33s34s44s46s50;s15s50s51;s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79515"
                           xFract="0.99501275"
                           y3="8.49029"
                           yFract="0.96052333"
                           z3="8.21752"
                           zFract="0.99311058"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73314"
                           xFract="0.19607356"
                           y3="1.15068"
                           yFract="0.13017871"
                           z3="1.27975"
                           zFract="0.15466141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.22051"
                           xFract="0.02494673"
                           y3="8.64162"
                           yFract="0.97764359"
                           z3="2.62473"
                           zFract="0.31720606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38159"
                           xFract="0.15630201"
                           y3="1.34011"
                           yFract="0.1516093"
                           z3="3.99222"
                           zFract="0.4824711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17402"
                           xFract="0.01968723"
                           y3="0.08919"
                           yFract="0.01009024"
                           z3="5.63367"
                           zFract="0.68084499"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19459"
                           xFract="0.13514633"
                           y3="1.4560"
                           yFract="0.16472016"
                           z3="7.06974"
                           zFract="0.85439812"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82444"
                           xFract="0.99832638"
                           y3="3.01411"
                           yFract="0.34099224"
                           z3="0.12988"
                           zFract="0.01569637"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16994"
                           xFract="0.13235763"
                           y3="4.77142"
                           yFract="0.5398002"
                           z3="1.42731"
                           zFract="0.17249446"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83606"
                           xFract="0.99964098"
                           y3="2.93239"
                           yFract="0.33174709"
                           z3="2.67666"
                           zFract="0.32348195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42287"
                           xFract="0.1609721"
                           y3="4.50035"
                           yFract="0.50913351"
                           z3="4.09188"
                           zFract="0.49451529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02628"
                           xFract="0.00297311"
                           y3="3.02029"
                           yFract="0.34169139"
                           z3="5.40569"
                           zFract="0.65329296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21338"
                           xFract="0.13727208"
                           y3="4.81959"
                           yFract="0.54524977"
                           z3="7.02861"
                           zFract="0.84942744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.51989"
                           xFract="0.96387204"
                           y3="6.14614"
                           yFract="0.695325"
                           z3="0.10806"
                           zFract="0.01305936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81583"
                           xFract="0.20542845"
                           y3="7.30487"
                           yFract="0.82641442"
                           z3="1.18487"
                           zFract="0.1431949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78962"
                           xFract="0.99438713"
                           y3="6.24928"
                           yFract="0.70699343"
                           z3="2.77602"
                           zFract="0.33548988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64764"
                           xFract="0.18640078"
                           y3="7.4027"
                           yFract="0.83748212"
                           z3="4.05659"
                           zFract="0.4902504"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83088"
                           xFract="0.99905495"
                           y3="6.21337"
                           yFract="0.70293086"
                           z3="5.37246"
                           zFract="0.64927702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6466"
                           xFract="0.18628312"
                           y3="7.41154"
                           yFract="0.83848221"
                           z3="6.96562"
                           zFract="0.84181492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20623"
                           xFract="0.36272715"
                           y3="8.80546"
                           yFract="0.99617914"
                           z3="8.12903"
                           zFract="0.98241631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3205"
                           xFract="0.48878673"
                           y3="1.59824"
                           yFract="0.18081206"
                           z3="1.37752"
                           zFract="0.1664772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11775"
                           xFract="0.35271724"
                           y3="8.79473"
                           yFract="0.99496523"
                           z3="2.72929"
                           zFract="0.32984243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41817"
                           xFract="0.49983633"
                           y3="1.58189"
                           yFract="0.17896235"
                           z3="4.15996"
                           zFract="0.50274296"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9121"
                           xFract="0.32945164"
                           y3="0.16205"
                           yFract="0.01833304"
                           z3="5.49754"
                           zFract="0.66439329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42353"
                           xFract="0.50044271"
                           y3="1.64735"
                           yFract="0.18636797"
                           z3="6.92285"
                           zFract="0.83664604"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71427"
                           xFract="0.30707074"
                           y3="2.83493"
                           yFract="0.32072125"
                           z3="8.0488"
                           zFract="0.97272029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51331"
                           xFract="0.5105997"
                           y3="4.0993"
                           yFract="0.46376193"
                           z3="1.57311"
                           zFract="0.1901148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55176"
                           xFract="0.28868566"
                           y3="3.08354"
                           yFract="0.34884699"
                           z3="2.73892"
                           zFract="0.33100624"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08287"
                           xFract="0.46190317"
                           y3="4.10432"
                           yFract="0.46432985"
                           z3="3.9890"
                           zFract="0.48208196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63566"
                           xFract="0.29817744"
                           y3="2.9288"
                           yFract="0.33134095"
                           z3="5.5155"
                           zFract="0.66656381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.51912"
                           xFract="0.511257"
                           y3="4.0844"
                           yFract="0.46207626"
                           z3="6.72807"
                           zFract="0.81310633"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.36435286"
                           y3="5.59778"
                           yFract="0.63328794"
                           z3="8.26889"
                           zFract="0.99931879"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.51238153"
                           y3="7.32323"
                           yFract="0.82849152"
                           z3="1.08677"
                           zFract="0.13133923"/>
                     <atom elementType="Cu"
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                           xFract="0.35484072"
                           y3="6.03736"
                           yFract="0.6830185"
                           z3="2.6660"
                           zFract="0.32219366"/>
                     <atom elementType="Cu"
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                           xFract="0.51053069"
                           y3="7.47998"
                           yFract="0.84622496"
                           z3="4.46903"
                           zFract="0.54009494"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06217"
                           xFract="0.34642936"
                           y3="5.84972"
                           yFract="0.66179041"
                           z3="5.40775"
                           zFract="0.65354191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34951"
                           xFract="0.49206868"
                           y3="7.25263"
                           yFract="0.8205044"
                           z3="6.88352"
                           zFract="0.8318929"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81096"
                           xFract="0.65740542"
                           y3="0.23267"
                           yFract="0.02632242"
                           z3="8.15313"
                           zFract="0.98532887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34401"
                           xFract="0.8308424"
                           y3="1.24885"
                           yFract="0.14128487"
                           z3="1.23698"
                           zFract="0.14949254"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75495"
                           xFract="0.6510689"
                           y3="0.07484"
                           yFract="0.0084668"
                           z3="2.87648"
                           zFract="0.34763076"/>
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                           id="a40"
                           x3="7.61573"
                           xFract="0.86158262"
                           y3="1.02523"
                           yFract="0.1159863"
                           z3="4.0229"
                           zFract="0.48617887"/>
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                           id="a41"
                           x3="5.86244"
                           xFract="0.66322945"
                           y3="0.36508"
                           yFract="0.04130222"
                           z3="5.6376"
                           zFract="0.68131994"/>
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                           id="a42"
                           x3="7.52718"
                           xFract="0.85156479"
                           y3="1.40693"
                           yFract="0.15916878"
                           z3="7.09308"
                           zFract="0.85721882"/>
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                           id="a43"
                           x3="6.08153"
                           xFract="0.68801554"
                           y3="2.90081"
                           yFract="0.32817438"
                           z3="0.0742"
                           zFract="0.00896728"/>
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                           xFract="0.81777"
                           y3="4.53155"
                           yFract="0.51266323"
                           z3="1.59687"
                           zFract="0.19298627"/>
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                           id="a45"
                           x3="6.23201"
                           xFract="0.70503964"
                           y3="2.74157"
                           yFract="0.31015925"
                           z3="2.87733"
                           zFract="0.34773349"/>
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                           x3="7.51493"
                           xFract="0.85017892"
                           y3="4.60591"
                           yFract="0.52107572"
                           z3="4.19033"
                           zFract="0.50641326"/>
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                           id="a47"
                           x3="6.3131"
                           xFract="0.71421351"
                           y3="2.86642"
                           yFract="0.32428377"
                           z3="5.43573"
                           zFract="0.65692338"/>
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                           id="a48"
                           x3="7.43466"
                           xFract="0.84109782"
                           y3="4.41069"
                           yFract="0.4989901"
                           z3="7.01012"
                           zFract="0.84719287"/>
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                           x3="5.70552"
                           xFract="0.64547678"
                           y3="5.59202"
                           yFract="0.6326363"
                           z3="0.0068"
                           zFract="0.0008218"/>
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                           id="a50"
                           x3="7.11695"
                           xFract="0.80515466"
                           y3="7.43454"
                           yFract="0.84108424"
                           z3="1.65613"
                           zFract="0.200148"/>
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                           id="a51"
                           x3="5.63111"
                           xFract="0.63705863"
                           y3="5.98321"
                           yFract="0.6768924"
                           z3="3.00615"
                           zFract="0.36330175"/>
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                           id="a52"
                           x3="7.26861"
                           xFract="0.82231225"
                           y3="7.49196"
                           yFract="0.84758028"
                           z3="4.1472"
                           zFract="0.50120087"/>
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                           id="a53"
                           x3="5.83045"
                           xFract="0.65961036"
                           y3="5.71758"
                           yFract="0.64684115"
                           z3="5.40753"
                           zFract="0.65351533"/>
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                           x3="7.1773"
                           xFract="0.81198217"
                           y3="7.3902"
                           yFract="0.83606797"
                           z3="6.88807"
                           zFract="0.83244278"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.176">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
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                           yFract="0.50778045"
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                           y3="3.02387"
                           yFract="0.3420964"
                           z3="5.41493"
                           zFract="0.65440964"/>
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                           z3="7.02963"
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                           y3="7.27627"
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                           z3="1.19328"
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                           y3="8.80943"
                           yFract="0.99662827"
                           z3="8.1159"
                           zFract="0.98082952"/>
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                           y3="1.60654"
                           yFract="0.18175105"
                           z3="1.37267"
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                           y3="8.80183"
                           yFract="0.99576847"
                           z3="2.7330"
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                           yFract="0.17890465"
                           z3="4.14935"
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                           y3="0.14676"
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                           z3="5.50365"
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                           y3="2.83071"
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                           z3="8.0490"
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                           y3="4.10362"
                           yFract="0.46425066"
                           z3="1.54631"
                           zFract="0.18687595"/>
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                           y3="3.07429"
                           yFract="0.34780052"
                           z3="2.72522"
                           zFract="0.32935056"/>
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                           z3="5.53229"
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               <molecule id="calculation.position.177">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           y3="8.49893"
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                           y3="0.08769"
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                           z3="5.65387"
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                           y3="1.44252"
                           yFract="0.16319515"
                           z3="7.02699"
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                           y3="3.00479"
                           yFract="0.33993785"
                           z3="0.16071"
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                           y3="4.76637"
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                           z3="4.11596"
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                           yFract="0.34240299"
                           z3="5.42473"
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                           y3="4.80033"
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                           y3="8.81461"
                           yFract="0.99721429"
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                           zFract="0.16533755"/>
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                           yFract="0.99649251"
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                           y3="1.58194"
                           yFract="0.17896801"
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                           yFract="0.01491532"
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                           zFract="0.66593054"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;;s3s8;;s3;s15;s12;s18;s2;s14s16;;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s22s24s25s28;s24s25s29;s8s14s26;s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s19s34s35;s24;;s20s22s38;s39;s22s24s37s40;s37s41;s20s26s38;s9s13s15s43;s9s22s26s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s47;s26s31s32s44;s13s15s32;s26s28s32s33s34s44s46s50;s15s17s50s51;s30s34s36s46s48s51s52;s1s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80742"
                           xFract="0.99640088"
                           y3="8.50479"
                           yFract="0.96216374"
                           z3="8.26562"
                           zFract="0.9989236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76034"
                           xFract="0.19915075"
                           y3="1.11438"
                           yFract="0.12607202"
                           z3="1.24443"
                           zFract="0.15039289"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.20393"
                           xFract="0.023071"
                           y3="8.62211"
                           yFract="0.97543639"
                           z3="2.60009"
                           zFract="0.31422825"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39808"
                           xFract="0.15816756"
                           y3="1.35393"
                           yFract="0.15317278"
                           z3="3.99919"
                           zFract="0.48331345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1934"
                           xFract="0.02187973"
                           y3="0.08319"
                           yFract="0.00941145"
                           z3="5.66244"
                           zFract="0.68432192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25024"
                           xFract="0.14144213"
                           y3="1.43606"
                           yFract="0.16246431"
                           z3="7.00633"
                           zFract="0.84673484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01822"
                           xFract="0.00206126"
                           y3="3.0004"
                           yFract="0.3394412"
                           z3="0.17626"
                           zFract="0.02130152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1767"
                           xFract="0.1331224"
                           y3="4.76298"
                           yFract="0.53884536"
                           z3="1.41754"
                           zFract="0.17131373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83263"
                           xFract="0.99925293"
                           y3="2.9783"
                           yFract="0.33694098"
                           z3="2.65677"
                           zFract="0.32107818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39001"
                           xFract="0.15725459"
                           y3="4.47034"
                           yFract="0.50573842"
                           z3="4.12798"
                           zFract="0.49887808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04985"
                           xFract="0.00563963"
                           y3="3.0284"
                           yFract="0.34260889"
                           z3="5.43508"
                           zFract="0.65684482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20522"
                           xFract="0.13634893"
                           y3="4.78977"
                           yFract="0.54187617"
                           z3="7.03017"
                           zFract="0.84961597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.50716"
                           xFract="0.96243187"
                           y3="6.15112"
                           yFract="0.69588839"
                           z3="0.10144"
                           zFract="0.01225931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.84956"
                           xFract="0.20924439"
                           y3="7.22072"
                           yFract="0.81689436"
                           z3="1.20978"
                           zFract="0.14620534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78058"
                           xFract="0.99336441"
                           y3="6.22395"
                           yFract="0.7041278"
                           z3="2.80994"
                           zFract="0.33958921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67339"
                           xFract="0.18931393"
                           y3="7.39595"
                           yFract="0.83671848"
                           z3="4.08263"
                           zFract="0.49339741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77334"
                           xFract="0.99254534"
                           y3="6.23983"
                           yFract="0.70592433"
                           z3="5.40152"
                           zFract="0.652789"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65542"
                           xFract="0.18728094"
                           y3="7.42051"
                           yFract="0.839497"
                           z3="6.97684"
                           zFract="0.84317089"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19514"
                           xFract="0.36147252"
                           y3="8.82083"
                           yFract="0.99791798"
                           z3="8.09054"
                           zFract="0.97776469"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.29234"
                           xFract="0.48560093"
                           y3="1.62402"
                           yFract="0.1837286"
                           z3="1.36378"
                           zFract="0.16481668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14318"
                           xFract="0.35559418"
                           y3="8.81386"
                           yFract="0.99712945"
                           z3="2.74214"
                           zFract="0.33139539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43851"
                           xFract="0.50213743"
                           y3="1.58365"
                           yFract="0.17916146"
                           z3="4.12873"
                           zFract="0.49896872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93438"
                           xFract="0.33197222"
                           y3="0.11744"
                           yFract="0.01328622"
                           z3="5.51723"
                           zFract="0.66677288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41267"
                           xFract="0.4992141"
                           y3="1.66238"
                           yFract="0.18806834"
                           z3="6.92899"
                           zFract="0.83738808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69193"
                           xFract="0.30454337"
                           y3="2.82896"
                           yFract="0.32004585"
                           z3="8.05408"
                           zFract="0.97335839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44547"
                           xFract="0.50292483"
                           y3="4.11241"
                           yFract="0.46524509"
                           z3="1.49347"
                           zFract="0.18049008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53937"
                           xFract="0.28728396"
                           y3="3.05129"
                           yFract="0.34519848"
                           z3="2.69281"
                           zFract="0.32543372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14018"
                           xFract="0.46838677"
                           y3="4.14203"
                           yFract="0.46859606"
                           z3="3.99603"
                           zFract="0.48293155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62604"
                           xFract="0.29708911"
                           y3="2.96754"
                           yFract="0.33572368"
                           z3="5.56616"
                           zFract="0.67268621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50254"
                           xFract="0.50938127"
                           y3="4.06178"
                           yFract="0.45951722"
                           z3="6.72854"
                           zFract="0.81316313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23307"
                           xFract="0.36576362"
                           y3="5.59547"
                           yFract="0.63302661"
                           z3="0.01225"
                           zFract="0.00148045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52977"
                           xFract="0.51246186"
                           y3="7.33135"
                           yFract="0.82941015"
                           z3="1.1311"
                           zFract="0.13669664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.16687"
                           xFract="0.35827428"
                           y3="5.99606"
                           yFract="0.67834615"
                           z3="2.69288"
                           zFract="0.32544218"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56439"
                           xFract="0.51637848"
                           y3="7.46175"
                           yFract="0.84416256"
                           z3="4.49433"
                           zFract="0.54315252"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06942"
                           xFract="0.34724957"
                           y3="5.85193"
                           yFract="0.66204044"
                           z3="5.4409"
                           zFract="0.65754819"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35974"
                           xFract="0.49322602"
                           y3="7.24634"
                           yFract="0.8197928"
                           z3="6.90817"
                           zFract="0.83487192"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83436"
                           xFract="0.66005271"
                           y3="0.21543"
                           yFract="0.02437202"
                           z3="8.19217"
                           zFract="0.99004696"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35013"
                           xFract="0.83153477"
                           y3="1.26737"
                           yFract="0.14338008"
                           z3="1.18551"
                           zFract="0.14327224"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7158"
                           xFract="0.64663978"
                           y3="0.10439"
                           yFract="0.01180985"
                           z3="2.83118"
                           zFract="0.34215613"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.57257"
                           xFract="0.85669985"
                           y3="0.98927"
                           yFract="0.11191808"
                           z3="4.05014"
                           zFract="0.4894709"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85267"
                           xFract="0.66212415"
                           y3="0.40828"
                           yFract="0.04618953"
                           z3="5.64363"
                           zFract="0.68204868"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50457"
                           xFract="0.84900687"
                           y3="1.44766"
                           yFract="0.16377664"
                           z3="7.09244"
                           zFract="0.85714147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06892"
                           xFract="0.68658894"
                           y3="2.88152"
                           yFract="0.32599207"
                           z3="0.03857"
                           zFract="0.00466129"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.25547"
                           xFract="0.8208257"
                           y3="4.52595"
                           yFract="0.51202969"
                           z3="1.55079"
                           zFract="0.18741737"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.23985"
                           xFract="0.70592659"
                           y3="2.73329"
                           yFract="0.30922251"
                           z3="2.85415"
                           zFract="0.34493212"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53404"
                           xFract="0.85234087"
                           y3="4.62353"
                           yFract="0.52306911"
                           z3="4.15588"
                           zFract="0.50224988"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.31397"
                           xFract="0.71431194"
                           y3="2.86268"
                           yFract="0.32386066"
                           z3="5.43854"
                           zFract="0.65726297"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4091"
                           xFract="0.83820616"
                           y3="4.46752"
                           yFract="0.50541939"
                           z3="7.01486"
                           zFract="0.84776571"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.6629"
                           xFract="0.6406551"
                           y3="5.58512"
                           yFract="0.63185569"
                           z3="0.05668"
                           zFract="0.00684994"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10531"
                           xFract="0.8038378"
                           y3="7.43489"
                           yFract="0.84112384"
                           z3="1.6241"
                           zFract="0.19627709"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61419"
                           xFract="0.63514444"
                           y3="5.98156"
                           yFract="0.67670573"
                           z3="2.95538"
                           zFract="0.35716605"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26231"
                           xFract="0.82159952"
                           y3="7.50716"
                           yFract="0.84929989"
                           z3="4.11428"
                           zFract="0.4972224"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86247"
                           xFract="0.66323285"
                           y3="5.72399"
                           yFract="0.64756633"
                           z3="5.41694"
                           zFract="0.65465255"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.10978"
                           xFract="0.8043435"
                           y3="7.41428"
                           yFract="0.83879219"
                           z3="6.87355"
                           zFract="0.830688"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;;s3s8;;s3;s15;s12;s18;s2;s14s16;;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s19s34s35;s24;;s20s22s38;s39;s22s24s37s40;s37s41;s20s26s38;s9s13s15s43;s9s22s26s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s47;s26s31s32s44;s13s15s32;s26s28s32s33s34s44s46s50;s15s17s50s51;s30s34s36s46s48s51s52;s1s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81156"
                           xFract="0.99686924"
                           y3="8.51155"
                           yFract="0.96292852"
                           z3="0.00823"
                           zFract="0.00099462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76565"
                           xFract="0.19975148"
                           y3="1.10478"
                           yFract="0.12498595"
                           z3="1.23334"
                           zFract="0.14905263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19817"
                           xFract="0.02241936"
                           y3="8.61629"
                           yFract="0.97477796"
                           z3="2.59047"
                           zFract="0.31306564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40394"
                           xFract="0.15883051"
                           y3="1.35923"
                           yFract="0.15377238"
                           z3="4.00159"
                           zFract="0.48360349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19736"
                           xFract="0.02232773"
                           y3="0.0762"
                           yFract="0.00862066"
                           z3="5.66975"
                           zFract="0.68520536"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26993"
                           xFract="0.1436697"
                           y3="1.42996"
                           yFract="0.16177421"
                           z3="6.98649"
                           zFract="0.84433712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0294"
                           xFract="0.00332608"
                           y3="2.99612"
                           yFract="0.33895699"
                           z3="0.19153"
                           zFract="0.02314694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18129"
                           xFract="0.13364168"
                           y3="4.75915"
                           yFract="0.53841207"
                           z3="1.41368"
                           zFract="0.17084723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83101"
                           xFract="0.99906966"
                           y3="2.99166"
                           yFract="0.33845242"
                           z3="2.65104"
                           zFract="0.3203857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.37858"
                           xFract="0.15596149"
                           y3="4.46425"
                           yFract="0.50504945"
                           z3="4.13976"
                           zFract="0.50030173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05681"
                           xFract="0.00642703"
                           y3="3.0293"
                           yFract="0.34271071"
                           z3="5.44594"
                           zFract="0.65815728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20347"
                           xFract="0.13615095"
                           y3="4.77876"
                           yFract="0.54063059"
                           z3="7.02973"
                           zFract="0.84956279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.50392"
                           xFract="0.96206532"
                           y3="6.15176"
                           yFract="0.6959608"
                           z3="0.09962"
                           zFract="0.01203936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.85842"
                           xFract="0.21024674"
                           y3="7.19437"
                           yFract="0.81391333"
                           z3="1.21777"
                           zFract="0.14717096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77874"
                           xFract="0.99315625"
                           y3="6.21371"
                           yFract="0.70296932"
                           z3="2.82078"
                           zFract="0.34089926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68206"
                           xFract="0.19029478"
                           y3="7.39374"
                           yFract="0.83646846"
                           z3="4.09234"
                           zFract="0.49457089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75589"
                           xFract="0.99057118"
                           y3="6.24772"
                           yFract="0.70681694"
                           z3="5.41346"
                           zFract="0.65423198"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65819"
                           xFract="0.18759432"
                           y3="7.42052"
                           yFract="0.83949813"
                           z3="6.97899"
                           zFract="0.84343072"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19061"
                           xFract="0.36096003"
                           y3="8.8279"
                           yFract="0.99871782"
                           z3="8.07858"
                           zFract="0.97631929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.28384"
                           xFract="0.48463931"
                           y3="1.63306"
                           yFract="0.18475131"
                           z3="1.3597"
                           zFract="0.1643236"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15246"
                           xFract="0.35664405"
                           y3="8.81864"
                           yFract="0.99767022"
                           z3="2.74755"
                           zFract="0.3320492"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44291"
                           xFract="0.50263521"
                           y3="1.58659"
                           yFract="0.17949407"
                           z3="4.11898"
                           zFract="0.49779041"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94177"
                           xFract="0.33280827"
                           y3="0.10365"
                           yFract="0.01172613"
                           z3="5.52442"
                           zFract="0.66764181"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40834"
                           xFract="0.49872424"
                           y3="1.66853"
                           yFract="0.1887641"
                           z3="6.92955"
                           zFract="0.83745576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.6855"
                           xFract="0.30381594"
                           y3="2.83148"
                           yFract="0.32033094"
                           z3="8.05902"
                           zFract="0.97395541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42338"
                           xFract="0.50042574"
                           y3="4.11647"
                           yFract="0.46570441"
                           z3="1.46799"
                           zFract="0.17741075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53598"
                           xFract="0.28690044"
                           y3="3.03823"
                           yFract="0.34372098"
                           z3="2.67484"
                           zFract="0.32326199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16238"
                           xFract="0.4708983"
                           y3="4.15502"
                           yFract="0.47006565"
                           z3="4.00029"
                           zFract="0.48344638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62299"
                           xFract="0.29674406"
                           y3="2.9794"
                           yFract="0.33706543"
                           z3="5.58275"
                           zFract="0.67469116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49699"
                           xFract="0.50875339"
                           y3="4.05587"
                           yFract="0.45884861"
                           z3="6.72834"
                           zFract="0.81313896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23484"
                           xFract="0.36596386"
                           y3="5.59358"
                           yFract="0.63281279"
                           z3="0.01738"
                           zFract="0.00210042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53041"
                           xFract="0.51253426"
                           y3="7.33552"
                           yFract="0.82988191"
                           z3="1.14826"
                           zFract="0.13877048"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.17656"
                           xFract="0.35937053"
                           y3="5.98094"
                           yFract="0.67663559"
                           z3="2.70303"
                           zFract="0.32666884"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58033"
                           xFract="0.51818181"
                           y3="7.45779"
                           yFract="0.84371456"
                           z3="4.50039"
                           zFract="0.54388489"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07036"
                           xFract="0.34735591"
                           y3="5.85087"
                           yFract="0.66192052"
                           z3="5.45266"
                           zFract="0.65896941"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36596"
                           xFract="0.49392971"
                           y3="7.24413"
                           yFract="0.81954278"
                           z3="6.91502"
                           zFract="0.83569976"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83937"
                           xFract="0.6606195"
                           y3="0.2063"
                           yFract="0.02333913"
                           z3="8.20515"
                           zFract="0.99161563"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35559"
                           xFract="0.83215247"
                           y3="1.27371"
                           yFract="0.14409734"
                           z3="1.17396"
                           zFract="0.14187639"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.70197"
                           xFract="0.64507516"
                           y3="0.11386"
                           yFract="0.01288121"
                           z3="2.81487"
                           zFract="0.34018502"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.55908"
                           xFract="0.8551737"
                           y3="0.9823"
                           yFract="0.11112955"
                           z3="4.05879"
                           zFract="0.49051627"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85039"
                           xFract="0.66186621"
                           y3="0.4190"
                           yFract="0.0474023"
                           z3="5.64482"
                           zFract="0.68219249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49942"
                           xFract="0.84842424"
                           y3="1.46163"
                           yFract="0.1653571"
                           z3="7.08905"
                           zFract="0.85673178"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06342"
                           xFract="0.68596672"
                           y3="2.87683"
                           yFract="0.32546148"
                           z3="0.02733"
                           zFract="0.00330291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26503"
                           xFract="0.82190724"
                           y3="4.52479"
                           yFract="0.51189846"
                           z3="1.53565"
                           zFract="0.18558765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.24116"
                           xFract="0.7060748"
                           y3="2.73115"
                           yFract="0.30898041"
                           z3="2.84667"
                           zFract="0.34402814"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53986"
                           xFract="0.8529993"
                           y3="4.62799"
                           yFract="0.52357368"
                           z3="4.14296"
                           zFract="0.50068846"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.31303"
                           xFract="0.71420559"
                           y3="2.86172"
                           yFract="0.32375205"
                           z3="5.43886"
                           zFract="0.65730165"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40141"
                           xFract="0.83733618"
                           y3="4.48658"
                           yFract="0.50757569"
                           z3="7.01464"
                           zFract="0.84773912"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65148"
                           xFract="0.63936313"
                           y3="5.58376"
                           yFract="0.63170183"
                           z3="0.07155"
                           zFract="0.00864702"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10035"
                           xFract="0.80327666"
                           y3="7.43511"
                           yFract="0.84114873"
                           z3="1.61058"
                           zFract="0.19464316"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60978"
                           xFract="0.63464553"
                           y3="5.97915"
                           yFract="0.67643309"
                           z3="2.9373"
                           zFract="0.35498103"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25842"
                           xFract="0.82115944"
                           y3="7.51182"
                           yFract="0.84982708"
                           z3="4.10533"
                           zFract="0.49614077"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87267"
                           xFract="0.66438679"
                           y3="5.72537"
                           yFract="0.64772245"
                           z3="5.42214"
                           zFract="0.65528099"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.08647"
                           xFract="0.80170639"
                           y3="7.42186"
                           yFract="0.83964973"
                           z3="6.86755"
                           zFract="0.82996288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;s12;s18;s2;s14s16;;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s19s34s35;s24;;s20s22s38;s39;s22s24s37s40;s37s41;s20s26s38;s9s13s15s43;s9s22s26s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s50s51;s30s34s36s46s48s51s52;s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8157"
                           xFract="0.99733761"
                           y3="8.51908"
                           yFract="0.9637804"
                           z3="0.0255"
                           zFract="0.00308175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76897"
                           xFract="0.20012708"
                           y3="1.09638"
                           yFract="0.12403564"
                           z3="1.22284"
                           zFract="0.14778368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.19248"
                           xFract="0.02177564"
                           y3="8.61091"
                           yFract="0.97416931"
                           z3="2.58045"
                           zFract="0.3118547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40979"
                           xFract="0.15949234"
                           y3="1.36471"
                           yFract="0.15439235"
                           z3="4.00403"
                           zFract="0.48389837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19982"
                           xFract="0.02260603"
                           y3="0.06677"
                           yFract="0.00755382"
                           z3="5.67569"
                           zFract="0.68592322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28997"
                           xFract="0.14593686"
                           y3="1.42427"
                           yFract="0.16113049"
                           z3="6.96764"
                           zFract="0.84205904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04057"
                           xFract="0.00458976"
                           y3="2.9919"
                           yFract="0.33847958"
                           z3="0.20622"
                           zFract="0.02492227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1870"
                           xFract="0.13428766"
                           y3="4.75498"
                           yFract="0.53794031"
                           z3="1.4096"
                           zFract="0.17035415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82917"
                           xFract="0.9988615"
                           y3="3.00381"
                           yFract="0.33982698"
                           z3="2.64597"
                           zFract="0.31977297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36728"
                           xFract="0.1546831"
                           y3="4.46009"
                           yFract="0.50457882"
                           z3="4.15112"
                           zFract="0.50167462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06304"
                           xFract="0.00713184"
                           y3="3.0293"
                           yFract="0.34271071"
                           z3="5.45729"
                           zFract="0.65952896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20218"
                           xFract="0.13600501"
                           y3="4.76743"
                           yFract="0.5393488"
                           z3="7.02884"
                           zFract="0.84945523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.50127"
                           xFract="0.96176552"
                           y3="6.15208"
                           yFract="0.695997"
                           z3="0.09789"
                           zFract="0.01183028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.86602"
                           xFract="0.21110654"
                           y3="7.16932"
                           yFract="0.81107938"
                           z3="1.22555"
                           zFract="0.14811119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77758"
                           xFract="0.99302502"
                           y3="6.20287"
                           yFract="0.70174297"
                           z3="2.83113"
                           zFract="0.34215008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69057"
                           xFract="0.19125753"
                           y3="7.39154"
                           yFract="0.83621957"
                           z3="4.10234"
                           zFract="0.49577942"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73947"
                           xFract="0.98871356"
                           y3="6.2551"
                           yFract="0.70765186"
                           z3="5.42642"
                           zFract="0.65579824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66073"
                           xFract="0.18788168"
                           y3="7.41895"
                           yFract="0.83932051"
                           z3="6.98046"
                           zFract="0.84360837"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18593"
                           xFract="0.36043057"
                           y3="8.8356"
                           yFract="0.99958893"
                           z3="8.06725"
                           zFract="0.97495003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.27587"
                           xFract="0.48373765"
                           y3="1.64221"
                           yFract="0.18578647"
                           z3="1.35583"
                           zFract="0.1638559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16186"
                           xFract="0.35770749"
                           y3="8.82253"
                           yFract="0.9981103"
                           z3="2.75346"
                           zFract="0.33276344"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44599"
                           xFract="0.50298366"
                           y3="1.59079"
                           yFract="0.17996922"
                           z3="4.10977"
                           zFract="0.49667735"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94921"
                           xFract="0.33364997"
                           y3="0.09058"
                           yFract="0.01024749"
                           z3="5.53169"
                           zFract="0.66852041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40375"
                           xFract="0.49820496"
                           y3="1.67502"
                           yFract="0.18949833"
                           z3="6.92943"
                           zFract="0.83744125"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67957"
                           xFract="0.30314506"
                           y3="2.83625"
                           yFract="0.32087058"
                           z3="8.06554"
                           zFract="0.97474337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40175"
                           xFract="0.4979787"
                           y3="4.12004"
                           yFract="0.46610829"
                           z3="1.4435"
                           zFract="0.17445107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53314"
                           xFract="0.28657915"
                           y3="3.02456"
                           yFract="0.34217447"
                           z3="2.65617"
                           zFract="0.32100567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18563"
                           xFract="0.47352862"
                           y3="4.16775"
                           yFract="0.47150582"
                           z3="4.00528"
                           zFract="0.48404944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62013"
                           xFract="0.2964205"
                           y3="2.99074"
                           yFract="0.33834834"
                           z3="5.59883"
                           zFract="0.67663447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49158"
                           xFract="0.50814135"
                           y3="4.0510"
                           yFract="0.45829766"
                           z3="6.72798"
                           zFract="0.81309545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23528"
                           xFract="0.36601364"
                           y3="5.59129"
                           yFract="0.63255372"
                           z3="0.02186"
                           zFract="0.00264184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53098"
                           xFract="0.51259875"
                           y3="7.3405"
                           yFract="0.83044531"
                           z3="1.16626"
                           zFract="0.14094583"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.1858"
                           xFract="0.36041587"
                           y3="5.96532"
                           yFract="0.67486847"
                           z3="2.71378"
                           zFract="0.327968"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59554"
                           xFract="0.51990255"
                           y3="7.45487"
                           yFract="0.84338421"
                           z3="4.50523"
                           zFract="0.54446981"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0706"
                           xFract="0.34738306"
                           y3="5.84892"
                           yFract="0.66169991"
                           z3="5.46465"
                           zFract="0.66041844"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37352"
                           xFract="0.49478498"
                           y3="7.24189"
                           yFract="0.81928936"
                           z3="6.92124"
                           zFract="0.83645147"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84276"
                           xFract="0.66100302"
                           y3="0.19573"
                           yFract="0.02214332"
                           z3="8.21786"
                           zFract="0.99315167"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36275"
                           xFract="0.8329625"
                           y3="1.28018"
                           yFract="0.1448293"
                           z3="1.16547"
                           zFract="0.14085035"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68813"
                           xFract="0.64350942"
                           y3="0.12297"
                           yFract="0.01391184"
                           z3="2.7980"
                           zFract="0.33814623"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.54635"
                           xFract="0.85373353"
                           y3="0.97792"
                           yFract="0.11063403"
                           z3="4.06709"
                           zFract="0.49151935"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84848"
                           xFract="0.66165013"
                           y3="0.4278"
                           yFract="0.04839786"
                           z3="5.64571"
                           zFract="0.68230005"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49572"
                           xFract="0.84800566"
                           y3="1.4755"
                           yFract="0.16692624"
                           z3="7.08409"
                           zFract="0.85613235"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05729"
                           xFract="0.68527322"
                           y3="2.87321"
                           yFract="0.32505194"
                           z3="0.01658"
                           zFract="0.00200374"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27471"
                           xFract="0.82300236"
                           y3="4.52393"
                           yFract="0.51180116"
                           z3="1.52074"
                           zFract="0.18378574"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.24184"
                           xFract="0.70615173"
                           y3="2.72943"
                           yFract="0.30878582"
                           z3="2.8393"
                           zFract="0.34313745"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54522"
                           xFract="0.85360569"
                           y3="4.63154"
                           yFract="0.5239753"
                           z3="4.12958"
                           zFract="0.49907145"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.31153"
                           xFract="0.71403589"
                           y3="2.86109"
                           yFract="0.32368078"
                           z3="5.43879"
                           zFract="0.65729319"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39422"
                           xFract="0.83652276"
                           y3="4.50535"
                           yFract="0.50969917"
                           z3="7.01361"
                           zFract="0.84761465"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64166"
                           xFract="0.63825217"
                           y3="5.58293"
                           yFract="0.63160793"
                           z3="0.08535"
                           zFract="0.01031479"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09496"
                           xFract="0.80266688"
                           y3="7.43535"
                           yFract="0.84117588"
                           z3="1.59593"
                           zFract="0.19287266"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60621"
                           xFract="0.63424165"
                           y3="5.97581"
                           yFract="0.67605523"
                           z3="2.91892"
                           zFract="0.35275975"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25359"
                           xFract="0.82061301"
                           y3="7.51615"
                           yFract="0.85031694"
                           z3="4.09732"
                           zFract="0.49517273"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88259"
                           xFract="0.66550906"
                           y3="5.72626"
                           yFract="0.64782314"
                           z3="5.42815"
                           zFract="0.65600731"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.06318"
                           xFract="0.79907155"
                           y3="7.42918"
                           yFract="0.84047785"
                           z3="6.86122"
                           zFract="0.82919788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;;s18;s2;s14s16;;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s19s34s35;s24;;s20s22s38;s39;s22s24s37s40;s37s41;s20s26s38;s9s13s15s43;s9s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s30s34s36s46s48s51s52;s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81984"
                           xFract="0.99780597"
                           y3="8.52725"
                           yFract="0.96470469"
                           z3="0.04263"
                           zFract="0.00515196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7703"
                           xFract="0.20027755"
                           y3="1.08912"
                           yFract="0.1232143"
                           z3="1.21305"
                           zFract="0.14660053"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18695"
                           xFract="0.02115002"
                           y3="8.60598"
                           yFract="0.97361157"
                           z3="2.57024"
                           zFract="0.31062079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41556"
                           xFract="0.16014511"
                           y3="1.37025"
                           yFract="0.1550191"
                           z3="4.00654"
                           zFract="0.48420171"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2007"
                           xFract="0.02270559"
                           y3="0.05499"
                           yFract="0.00622113"
                           z3="5.68019"
                           zFract="0.68646706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31024"
                           xFract="0.14823005"
                           y3="1.41905"
                           yFract="0.16053994"
                           z3="6.94991"
                           zFract="0.83991632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0517"
                           xFract="0.00584892"
                           y3="2.98768"
                           yFract="0.33800216"
                           z3="0.2201"
                           zFract="0.02659971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.19378"
                           xFract="0.1350547"
                           y3="4.75054"
                           yFract="0.537438"
                           z3="1.40534"
                           zFract="0.16983932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82714"
                           xFract="0.99863184"
                           y3="3.01464"
                           yFract="0.3410522"
                           z3="2.6417"
                           zFract="0.31925693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35631"
                           xFract="0.15344204"
                           y3="4.45777"
                           yFract="0.50431635"
                           z3="4.16192"
                           zFract="0.50297983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0684"
                           xFract="0.00773823"
                           y3="3.02838"
                           yFract="0.34260663"
                           z3="5.4691"
                           zFract="0.66095623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20132"
                           xFract="0.13590771"
                           y3="4.7559"
                           yFract="0.53804439"
                           z3="7.02754"
                           zFract="0.84929813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.49927"
                           xFract="0.96153926"
                           y3="6.15219"
                           yFract="0.69600944"
                           z3="0.09618"
                           zFract="0.01162363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.87231"
                           xFract="0.21181814"
                           y3="7.14579"
                           yFract="0.80841738"
                           z3="1.23311"
                           zFract="0.14902484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77713"
                           xFract="0.99297411"
                           y3="6.19164"
                           yFract="0.7004725"
                           z3="2.84087"
                           zFract="0.34332719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69878"
                           xFract="0.19218635"
                           y3="7.38933"
                           yFract="0.83596954"
                           z3="4.11249"
                           zFract="0.49700607"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.72409"
                           xFract="0.98697359"
                           y3="6.26195"
                           yFract="0.70842681"
                           z3="5.44032"
                           zFract="0.65747809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66298"
                           xFract="0.18813622"
                           y3="7.4158"
                           yFract="0.83896415"
                           z3="6.98135"
                           zFract="0.84371593"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18123"
                           xFract="0.35989885"
                           y3="0.00452"
                           yFract="0.00051136"
                           z3="8.05663"
                           zFract="0.97366657"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26849"
                           xFract="0.48290273"
                           y3="1.6514"
                           yFract="0.18682615"
                           z3="1.35213"
                           zFract="0.16340874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17121"
                           xFract="0.35876527"
                           y3="8.82553"
                           yFract="0.9984497"
                           z3="2.75985"
                           zFract="0.33353569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44771"
                           xFract="0.50317824"
                           y3="1.59629"
                           yFract="0.18059145"
                           z3="4.10121"
                           zFract="0.49564285"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95673"
                           xFract="0.33450072"
                           y3="0.07828"
                           yFract="0.00885597"
                           z3="5.53891"
                           zFract="0.66939297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39896"
                           xFract="0.49766306"
                           y3="1.68171"
                           yFract="0.19025518"
                           z3="6.92868"
                           zFract="0.83735061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67413"
                           xFract="0.30252963"
                           y3="2.84322"
                           yFract="0.32165911"
                           z3="8.0736"
                           zFract="0.97571744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38068"
                           xFract="0.49559501"
                           y3="4.12292"
                           yFract="0.46643411"
                           z3="1.42025"
                           zFract="0.17164124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5309"
                           xFract="0.28632573"
                           y3="3.01056"
                           yFract="0.34059062"
                           z3="2.6371"
                           zFract="0.31870101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20968"
                           xFract="0.47624944"
                           y3="4.17998"
                           yFract="0.47288942"
                           z3="4.01091"
                           zFract="0.48472984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61753"
                           xFract="0.29612636"
                           y3="3.00159"
                           yFract="0.33957582"
                           z3="5.61417"
                           zFract="0.67848836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48641"
                           xFract="0.50755645"
                           y3="4.0473"
                           yFract="0.45787907"
                           z3="6.72749"
                           zFract="0.81303623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23431"
                           xFract="0.3659039"
                           y3="5.58871"
                           yFract="0.63226184"
                           z3="0.02551"
                           zFract="0.00308296"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53133"
                           xFract="0.51263834"
                           y3="7.34628"
                           yFract="0.83109921"
                           z3="1.18486"
                           zFract="0.14319369"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.19446"
                           xFract="0.36139559"
                           y3="5.94931"
                           yFract="0.67305723"
                           z3="2.7251"
                           zFract="0.32933606"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60995"
                           xFract="0.52153278"
                           y3="7.45297"
                           yFract="0.84316926"
                           z3="4.50881"
                           zFract="0.54490247"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07018"
                           xFract="0.34733555"
                           y3="5.8461"
                           yFract="0.66138088"
                           z3="5.47679"
                           zFract="0.66188559"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38234"
                           xFract="0.49578281"
                           y3="7.23963"
                           yFract="0.81903369"
                           z3="6.92688"
                           zFract="0.83713308"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8445"
                           xFract="0.66119987"
                           y3="0.18397"
                           yFract="0.02081289"
                           z3="8.23019"
                           zFract="0.99464179"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37151"
                           xFract="0.83395353"
                           y3="1.28679"
                           yFract="0.1455771"
                           z3="1.16008"
                           zFract="0.14019896"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.67451"
                           xFract="0.64196856"
                           y3="0.13163"
                           yFract="0.01489156"
                           z3="2.78065"
                           zFract="0.33604943"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.53452"
                           xFract="0.85239518"
                           y3="0.97612"
                           yFract="0.11043039"
                           z3="4.07495"
                           zFract="0.49246926"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84683"
                           xFract="0.66146346"
                           y3="0.43468"
                           yFract="0.04917621"
                           z3="5.64638"
                           zFract="0.68238103"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49354"
                           xFract="0.84775903"
                           y3="1.4891"
                           yFract="0.16846483"
                           z3="7.07762"
                           zFract="0.85535044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05057"
                           xFract="0.68451297"
                           y3="2.87074"
                           yFract="0.3247725"
                           z3="0.00642"
                           zFract="0.00077588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28442"
                           xFract="0.82410087"
                           y3="4.52333"
                           yFract="0.51173329"
                           z3="1.50611"
                           zFract="0.18201766"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.24193"
                           xFract="0.70616191"
                           y3="2.72818"
                           yFract="0.30864441"
                           z3="2.83201"
                           zFract="0.34225643"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5500"
                           xFract="0.85414646"
                           y3="4.6341"
                           yFract="0.52426491"
                           z3="4.11594"
                           zFract="0.49742301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30953"
                           xFract="0.71380963"
                           y3="2.86091"
                           yFract="0.32366042"
                           z3="5.43828"
                           zFract="0.65723155"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38756"
                           xFract="0.8357693"
                           y3="4.52365"
                           yFract="0.51176949"
                           z3="7.01184"
                           zFract="0.84740074"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.63354"
                           xFract="0.63733354"
                           y3="5.58269"
                           yFract="0.63158078"
                           z3="0.0980"
                           zFract="0.01184358"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08921"
                           xFract="0.80201637"
                           y3="7.43557"
                           yFract="0.84120077"
                           z3="1.58033"
                           zFract="0.19098736"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6036"
                           xFract="0.63394637"
                           y3="5.97154"
                           yFract="0.67557215"
                           z3="2.9004"
                           zFract="0.35052156"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24781"
                           xFract="0.81995911"
                           y3="7.52009"
                           yFract="0.85076268"
                           z3="4.09021"
                           zFract="0.49431347"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89219"
                           xFract="0.66659513"
                           y3="5.72661"
                           yFract="0.64786274"
                           z3="5.43484"
                           zFract="0.65681582"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.04012"
                           xFract="0.79646272"
                           y3="7.43621"
                           yFract="0.84127317"
                           z3="6.85471"
                           zFract="0.82841113"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s19s24;;s20s22s38;s39;s22s24s37s40;s37s41;s20s26s38;s9s13s15s43;s9s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s30s34s36s46s48s51s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8240"
                           xFract="0.9982766"
                           y3="8.53592"
                           yFract="0.96568554"
                           z3="0.05936"
                           zFract="0.00717382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76963"
                           xFract="0.20020175"
                           y3="1.08295"
                           yFract="0.12251628"
                           z3="1.20409"
                           zFract="0.14551769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.18162"
                           xFract="0.02054703"
                           y3="8.6015"
                           yFract="0.97310474"
                           z3="2.56002"
                           zFract="0.30938567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42118"
                           xFract="0.16078091"
                           y3="1.37577"
                           yFract="0.15564359"
                           z3="4.00915"
                           zFract="0.48451714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19997"
                           xFract="0.022623"
                           y3="0.04102"
                           yFract="0.00464067"
                           z3="5.68323"
                           zFract="0.68683445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33062"
                           xFract="0.15053568"
                           y3="1.41431"
                           yFract="0.16000369"
                           z3="6.9334"
                           zFract="0.83792104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06274"
                           xFract="0.0070979"
                           y3="2.98341"
                           yFract="0.33751908"
                           z3="0.23295"
                           zFract="0.02815267"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20159"
                           xFract="0.13593826"
                           y3="4.74592"
                           yFract="0.53691533"
                           z3="1.40095"
                           zFract="0.16930878"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82496"
                           xFract="0.99838521"
                           y3="3.02408"
                           yFract="0.34212016"
                           z3="2.63834"
                           zFract="0.31885087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34582"
                           xFract="0.15225528"
                           y3="4.45724"
                           yFract="0.50425639"
                           z3="4.17204"
                           zFract="0.50420286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07279"
                           xFract="0.00823488"
                           y3="3.02656"
                           yFract="0.34240073"
                           z3="5.48131"
                           zFract="0.66243185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20085"
                           xFract="0.13585454"
                           y3="4.74427"
                           yFract="0.53672867"
                           z3="7.02586"
                           zFract="0.84909509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.49798"
                           xFract="0.96139332"
                           y3="6.1522"
                           yFract="0.69601058"
                           z3="0.09445"
                           zFract="0.01141455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.8773"
                           xFract="0.21238267"
                           y3="7.12397"
                           yFract="0.80594884"
                           z3="1.24045"
                           zFract="0.1499119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77744"
                           xFract="0.99300918"
                           y3="6.18021"
                           yFract="0.6991794"
                           z3="2.84987"
                           zFract="0.34441487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70661"
                           xFract="0.19307217"
                           y3="7.38711"
                           yFract="0.83571839"
                           z3="4.12268"
                           zFract="0.49823756"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.70977"
                           xFract="0.98535354"
                           y3="6.26826"
                           yFract="0.70914067"
                           z3="5.45506"
                           zFract="0.65925946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66486"
                           xFract="0.18834891"
                           y3="7.41108"
                           yFract="0.83843016"
                           z3="6.98174"
                           zFract="0.84376307"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17667"
                           xFract="0.35938297"
                           y3="0.01291"
                           yFract="0.00146053"
                           z3="8.0468"
                           zFract="0.97247859"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26172"
                           xFract="0.48213683"
                           y3="1.66055"
                           yFract="0.18786131"
                           z3="1.34857"
                           zFract="0.16297851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18032"
                           xFract="0.3597959"
                           y3="8.82762"
                           yFract="0.99868614"
                           z3="2.76665"
                           zFract="0.33435749"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44805"
                           xFract="0.50321671"
                           y3="1.60309"
                           yFract="0.18136075"
                           z3="4.09339"
                           zFract="0.49469778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96439"
                           xFract="0.33536731"
                           y3="0.06682"
                           yFract="0.00755948"
                           z3="5.54595"
                           zFract="0.67024378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3940"
                           xFract="0.49710193"
                           y3="1.68849"
                           yFract="0.19102222"
                           z3="6.92731"
                           zFract="0.83718505"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66913"
                           xFract="0.30196397"
                           y3="2.85229"
                           yFract="0.32268522"
                           z3="8.08315"
                           zFract="0.97687159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36027"
                           xFract="0.49328598"
                           y3="4.12493"
                           yFract="0.4666615"
                           z3="1.39845"
                           zFract="0.16900665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52929"
                           xFract="0.28614359"
                           y3="2.99649"
                           yFract="0.33899885"
                           z3="2.61791"
                           zFract="0.31638184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23435"
                           xFract="0.47904041"
                           y3="4.19149"
                           yFract="0.47419157"
                           z3="4.01712"
                           zFract="0.48548034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61523"
                           xFract="0.29586615"
                           y3="3.01197"
                           yFract="0.34075013"
                           z3="5.62859"
                           zFract="0.68023105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48156"
                           xFract="0.50700776"
                           y3="4.04487"
                           yFract="0.45760416"
                           z3="6.72691"
                           zFract="0.81296614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.23191"
                           xFract="0.36563238"
                           y3="5.5860"
                           yFract="0.63195525"
                           z3="0.02819"
                           zFract="0.00340684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53129"
                           xFract="0.51263382"
                           y3="7.35281"
                           yFract="0.83183796"
                           z3="1.20385"
                           zFract="0.14548868"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.20241"
                           xFract="0.36229499"
                           y3="5.93302"
                           yFract="0.67121431"
                           z3="2.73696"
                           zFract="0.33076937"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62354"
                           xFract="0.52307024"
                           y3="7.45199"
                           yFract="0.84305839"
                           z3="4.51115"
                           zFract="0.54518526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06915"
                           xFract="0.34721902"
                           y3="5.84244"
                           yFract="0.66096681"
                           z3="5.4890"
                           zFract="0.66336121"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39232"
                           xFract="0.49691186"
                           y3="7.23737"
                           yFract="0.81877801"
                           z3="6.93201"
                           zFract="0.83775305"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84462"
                           xFract="0.66121344"
                           y3="0.17129"
                           yFract="0.01937838"
                           z3="8.24206"
                           zFract="0.99607631"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38175"
                           xFract="0.835112"
                           y3="1.29354"
                           yFract="0.14634074"
                           z3="1.15771"
                           zFract="0.13991253"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.66133"
                           xFract="0.64047748"
                           y3="0.13981"
                           yFract="0.01581698"
                           z3="2.76289"
                           zFract="0.33390309"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52372"
                           xFract="0.85117335"
                           y3="0.97683"
                           yFract="0.11051071"
                           z3="4.08229"
                           zFract="0.49335632"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84534"
                           xFract="0.6612949"
                           y3="0.43967"
                           yFract="0.04974074"
                           z3="5.6469"
                           zFract="0.68244387"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49293"
                           xFract="0.84769002"
                           y3="1.50228"
                           yFract="0.16995591"
                           z3="7.06979"
                           zFract="0.85440416"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04332"
                           xFract="0.68369277"
                           y3="2.86945"
                           yFract="0.32462656"
                           z3="8.27145"
                           zFract="0.99962817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29409"
                           xFract="0.82519485"
                           y3="4.52295"
                           yFract="0.5116903"
                           z3="1.49181"
                           zFract="0.18028947"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.24145"
                           xFract="0.70610761"
                           y3="2.72746"
                           yFract="0.30856295"
                           z3="2.82479"
                           zFract="0.34138388"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5541"
                           xFract="0.8546103"
                           y3="4.63558"
                           yFract="0.52443235"
                           z3="4.10221"
                           zFract="0.4957637"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30706"
                           xFract="0.71353019"
                           y3="2.86125"
                           yFract="0.32369888"
                           z3="5.43732"
                           zFract="0.65711553"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38144"
                           xFract="0.83507693"
                           y3="4.5413"
                           yFract="0.51376627"
                           z3="7.0094"
                           zFract="0.84710586"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.62715"
                           xFract="0.63661063"
                           y3="5.58309"
                           yFract="0.63162603"
                           z3="0.10946"
                           zFract="0.01322855"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08317"
                           xFract="0.80133306"
                           y3="7.43576"
                           yFract="0.84122226"
                           z3="1.56399"
                           zFract="0.18901262"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60206"
                           xFract="0.63377215"
                           y3="5.96636"
                           yFract="0.67498613"
                           z3="2.88189"
                           zFract="0.34828457"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24111"
                           xFract="0.81920112"
                           y3="7.52358"
                           yFract="0.85115751"
                           z3="4.08392"
                           zFract="0.49355331"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90144"
                           xFract="0.6676416"
                           y3="5.72639"
                           yFract="0.64783785"
                           z3="5.44205"
                           zFract="0.65768717"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.0175"
                           xFract="0.79390368"
                           y3="7.44292"
                           yFract="0.84203229"
                           z3="6.84814"
                           zFract="0.82761713"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s19s24;;s20s22s38;s39;s22s24s37s40;s37s41;s24s30s42;s9s13s15;s9s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s28s30s34s36s46s48s51s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82819"
                           xFract="0.99875063"
                           y3="8.54496"
                           yFract="0.96670826"
                           z3="0.07544"
                           zFract="0.00911714"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76704"
                           xFract="0.19990874"
                           y3="1.07781"
                           yFract="0.12193478"
                           z3="1.19605"
                           zFract="0.14454603"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17654"
                           xFract="0.01997232"
                           y3="8.59746"
                           yFract="0.97264768"
                           z3="2.54999"
                           zFract="0.30817352"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42659"
                           xFract="0.16139295"
                           y3="1.38117"
                           yFract="0.1562545"
                           z3="4.0119"
                           zFract="0.48484949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19764"
                           xFract="0.0223594"
                           y3="0.02503"
                           yFract="0.00283169"
                           z3="5.68486"
                           zFract="0.68703144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35097"
                           xFract="0.15283791"
                           y3="1.41001"
                           yFract="0.15951723"
                           z3="6.91813"
                           zFract="0.83607562"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07367"
                           xFract="0.00833443"
                           y3="2.97903"
                           yFract="0.33702357"
                           z3="0.24457"
                           zFract="0.02955698"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.21038"
                           xFract="0.13693269"
                           y3="4.74116"
                           yFract="0.53637682"
                           z3="1.39648"
                           zFract="0.16876857"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82265"
                           xFract="0.99812388"
                           y3="3.03206"
                           yFract="0.34302296"
                           z3="2.63597"
                           zFract="0.31856445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33595"
                           xFract="0.15113867"
                           y3="4.4584"
                           yFract="0.50438763"
                           z3="4.1814"
                           zFract="0.50533404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07611"
                           xFract="0.00861048"
                           y3="3.02386"
                           yFract="0.34209527"
                           z3="5.49387"
                           zFract="0.66394976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20073"
                           xFract="0.13584096"
                           y3="4.73265"
                           yFract="0.53541407"
                           z3="7.02385"
                           zFract="0.84885218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.49746"
                           xFract="0.96133449"
                           y3="6.15224"
                           yFract="0.6960151"
                           z3="0.09263"
                           zFract="0.0111946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.8810"
                           xFract="0.21280126"
                           y3="7.10403"
                           yFract="0.80369299"
                           z3="1.24759"
                           zFract="0.15077479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77854"
                           xFract="0.99313362"
                           y3="6.16881"
                           yFract="0.6978897"
                           z3="2.85803"
                           zFract="0.34540103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71395"
                           xFract="0.19390256"
                           y3="7.38487"
                           yFract="0.83546498"
                           z3="4.1328"
                           zFract="0.49946059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.69652"
                           xFract="0.98385454"
                           y3="6.2740"
                           yFract="0.70979005"
                           z3="5.47053"
                           zFract="0.66112905"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66635"
                           xFract="0.18851748"
                           y3="7.40482"
                           yFract="0.83772196"
                           z3="6.98174"
                           zFract="0.84376307"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17237"
                           xFract="0.3588965"
                           y3="0.02133"
                           yFract="0.00241311"
                           z3="8.03781"
                           zFract="0.97139212"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.2556"
                           xFract="0.48144446"
                           y3="1.66956"
                           yFract="0.18888063"
                           z3="1.34511"
                           zFract="0.16256036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1890"
                           xFract="0.36077789"
                           y3="8.82884"
                           yFract="0.99882416"
                           z3="2.77383"
                           zFract="0.33522522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44703"
                           xFract="0.50310132"
                           y3="1.61117"
                           yFract="0.18227485"
                           z3="4.08638"
                           zFract="0.4938506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97223"
                           xFract="0.33625427"
                           y3="0.05622"
                           yFract="0.00636028"
                           z3="5.55268"
                           zFract="0.67105711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38893"
                           xFract="0.49652835"
                           y3="1.69524"
                           yFract="0.19178586"
                           z3="6.92537"
                           zFract="0.83695059"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66454"
                           xFract="0.30144469"
                           y3="2.86337"
                           yFract="0.32393872"
                           z3="8.09411"
                           zFract="0.97819613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34061"
                           xFract="0.49106181"
                           y3="4.12592"
                           yFract="0.4667735"
                           z3="1.3783"
                           zFract="0.16657146"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52827"
                           xFract="0.28602819"
                           y3="2.98256"
                           yFract="0.33742292"
                           z3="2.59884"
                           zFract="0.31407718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25947"
                           xFract="0.48188228"
                           y3="4.20212"
                           yFract="0.47539416"
                           z3="4.02388"
                           zFract="0.4862973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61324"
                           xFract="0.29564102"
                           y3="3.02192"
                           yFract="0.3418758"
                           z3="5.64192"
                           zFract="0.68184202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47712"
                           xFract="0.50650546"
                           y3="4.04381"
                           yFract="0.45748424"
                           z3="6.72625"
                           zFract="0.81288638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.22806"
                           xFract="0.36519682"
                           y3="5.58332"
                           yFract="0.63165205"
                           z3="0.02973"
                           zFract="0.00359295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53069"
                           xFract="0.51256594"
                           y3="7.36002"
                           yFract="0.83265365"
                           z3="1.2230"
                           zFract="0.14780302"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.20953"
                           xFract="0.36310049"
                           y3="5.91657"
                           yFract="0.66935329"
                           z3="2.74934"
                           zFract="0.33226553"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63627"
                           xFract="0.52451041"
                           y3="7.45187"
                           yFract="0.84304482"
                           z3="4.51223"
                           zFract="0.54531578"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06759"
                           xFract="0.34704253"
                           y3="5.83798"
                           yFract="0.66046224"
                           z3="5.50124"
                           zFract="0.66484045"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40335"
                           xFract="0.49815971"
                           y3="7.23514"
                           yFract="0.81852572"
                           z3="6.93669"
                           zFract="0.83831865"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84321"
                           xFract="0.66105393"
                           y3="0.15798"
                           yFract="0.01787259"
                           z3="8.25341"
                           zFract="0.99744799"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39327"
                           xFract="0.83641528"
                           y3="1.30045"
                           yFract="0.14712249"
                           z3="1.15823"
                           zFract="0.13997538"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6488"
                           xFract="0.63905994"
                           y3="0.14748"
                           yFract="0.0166847"
                           z3="2.74482"
                           zFract="0.33171928"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51404"
                           xFract="0.85007823"
                           y3="0.9800"
                           yFract="0.11086934"
                           z3="4.08905"
                           zFract="0.49417328"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84391"
                           xFract="0.66113312"
                           y3="0.44283"
                           yFract="0.05009824"
                           z3="5.64731"
                           zFract="0.68249342"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49388"
                           xFract="0.84779749"
                           y3="1.5149"
                           yFract="0.17138364"
                           z3="7.06073"
                           zFract="0.85330923"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03564"
                           xFract="0.68282391"
                           y3="2.86935"
                           yFract="0.32461525"
                           z3="8.26269"
                           zFract="0.9985695"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30363"
                           xFract="0.82627413"
                           y3="4.52274"
                           yFract="0.51166654"
                           z3="1.47787"
                           zFract="0.17860478"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.24043"
                           xFract="0.70599221"
                           y3="2.72731"
                           yFract="0.30854598"
                           z3="2.81762"
                           zFract="0.34051736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55742"
                           xFract="0.8549859"
                           y3="4.63593"
                           yFract="0.52447195"
                           z3="4.08857"
                           zFract="0.49411527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30412"
                           xFract="0.71319759"
                           y3="2.8622"
                           yFract="0.32380636"
                           z3="5.43586"
                           zFract="0.65693909"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37589"
                           xFract="0.83444905"
                           y3="4.55816"
                           yFract="0.51567367"
                           z3="7.00636"
                           zFract="0.84673846"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.62253"
                           xFract="0.63608796"
                           y3="5.58418"
                           yFract="0.63174935"
                           z3="0.1197"
                           zFract="0.01446608"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07693"
                           xFract="0.80062711"
                           y3="7.43586"
                           yFract="0.84123358"
                           z3="1.54709"
                           zFract="0.18697021"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6017"
                           xFract="0.63373142"
                           y3="5.96029"
                           yFract="0.67429942"
                           z3="2.86353"
                           zFract="0.34606572"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23355"
                           xFract="0.81834584"
                           y3="7.52658"
                           yFract="0.85149691"
                           z3="4.07835"
                           zFract="0.49288016"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91028"
                           xFract="0.66864169"
                           y3="5.72559"
                           yFract="0.64774734"
                           z3="5.44961"
                           zFract="0.65860081"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.99552"
                           xFract="0.79141704"
                           y3="7.44929"
                           yFract="0.84275294"
                           z3="6.84161"
                           zFract="0.82682796"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s19s24;s9;s20s22s38;s39;s22s24s37s40;s37s41;s24s30s42;s9s13s15;s9s20s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s28s30s34s36s46s48s51s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83244"
                           xFract="0.99923144"
                           y3="8.55422"
                           yFract="0.96775586"
                           z3="0.09062"
                           zFract="0.01095168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76259"
                           xFract="0.1994053"
                           y3="1.07364"
                           yFract="0.12146302"
                           z3="1.18903"
                           zFract="0.14369765"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.17175"
                           xFract="0.01943042"
                           y3="8.59384"
                           yFract="0.97223815"
                           z3="2.54034"
                           zFract="0.30700729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43173"
                           xFract="0.16197445"
                           y3="1.38639"
                           yFract="0.15684505"
                           z3="4.01482"
                           zFract="0.48520238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19374"
                           xFract="0.02191819"
                           y3="0.00725"
                           yFract="0.00082021"
                           z3="5.68514"
                           zFract="0.68706528"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37114"
                           xFract="0.15511978"
                           y3="1.40608"
                           yFract="0.15907262"
                           z3="6.9041"
                           zFract="0.83438005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08445"
                           xFract="0.009554"
                           y3="2.97448"
                           yFract="0.33650882"
                           z3="0.25481"
                           zFract="0.03079451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22008"
                           xFract="0.13803007"
                           y3="4.73633"
                           yFract="0.5358304"
                           z3="1.39199"
                           zFract="0.16822594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82028"
                           xFract="0.99785575"
                           y3="3.03857"
                           yFract="0.34375944"
                           z3="2.63467"
                           zFract="0.31840734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32681"
                           xFract="0.15010464"
                           y3="4.46113"
                           yFract="0.50469648"
                           z3="4.18993"
                           zFract="0.50636492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07831"
                           xFract="0.00885937"
                           y3="3.02031"
                           yFract="0.34169365"
                           z3="5.50671"
                           zFract="0.66550151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20091"
                           xFract="0.13586133"
                           y3="4.72115"
                           yFract="0.53411305"
                           z3="7.02153"
                           zFract="0.8485718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.49776"
                           xFract="0.96136843"
                           y3="6.15239"
                           yFract="0.69603207"
                           z3="0.09068"
                           zFract="0.01095893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.88341"
                           xFract="0.21307391"
                           y3="7.0861"
                           yFract="0.80166453"
                           z3="1.25455"
                           zFract="0.15161592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78045"
                           xFract="0.99334971"
                           y3="6.15764"
                           yFract="0.69662601"
                           z3="2.86525"
                           zFract="0.34627358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72074"
                           xFract="0.19467073"
                           y3="7.38257"
                           yFract="0.83520477"
                           z3="4.14276"
                           zFract="0.50066429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.68432"
                           xFract="0.98247433"
                           y3="6.27914"
                           yFract="0.71037155"
                           z3="5.48661"
                           zFract="0.66307237"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66742"
                           xFract="0.18863853"
                           y3="7.39707"
                           yFract="0.83684519"
                           z3="6.98145"
                           zFract="0.84372802"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16844"
                           xFract="0.3584519"
                           y3="0.02959"
                           yFract="0.00334758"
                           z3="8.0297"
                           zFract="0.970412"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.25016"
                           xFract="0.48082902"
                           y3="1.67836"
                           yFract="0.18987619"
                           z3="1.34172"
                           zFract="0.16215066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19709"
                           xFract="0.36169313"
                           y3="8.82922"
                           yFract="0.99886715"
                           z3="2.78132"
                           zFract="0.3361304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44467"
                           xFract="0.50283432"
                           y3="1.6205"
                           yFract="0.18333038"
                           z3="4.08025"
                           zFract="0.49310978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98026"
                           xFract="0.33716272"
                           y3="0.0465"
                           yFract="0.00526064"
                           z3="5.55902"
                           zFract="0.67182332"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38376"
                           xFract="0.49594345"
                           y3="1.70186"
                           yFract="0.19253479"
                           z3="6.92287"
                           zFract="0.83664846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66029"
                           xFract="0.30096388"
                           y3="2.87633"
                           yFract="0.32540491"
                           z3="8.10636"
                           zFract="0.97967658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32182"
                           xFract="0.48893606"
                           y3="4.12578"
                           yFract="0.46675767"
                           z3="1.35996"
                           zFract="0.16435502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52783"
                           xFract="0.28597842"
                           y3="2.96896"
                           yFract="0.33588433"
                           z3="2.58012"
                           zFract="0.31181481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28493"
                           xFract="0.48476262"
                           y3="4.21173"
                           yFract="0.47648136"
                           z3="4.03116"
                           zFract="0.48717711"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6116"
                           xFract="0.29545548"
                           y3="3.0315"
                           yFract="0.3429596"
                           z3="5.65403"
                           zFract="0.68330555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47314"
                           xFract="0.50605519"
                           y3="4.04418"
                           yFract="0.4575261"
                           z3="6.72555"
                           zFract="0.81280178"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.22278"
                           xFract="0.36459949"
                           y3="5.58085"
                           yFract="0.63137262"
                           z3="0.03002"
                           zFract="0.003628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52939"
                           xFract="0.51241887"
                           y3="7.36781"
                           yFract="0.83353494"
                           z3="1.24212"
                           zFract="0.15011372"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.21572"
                           xFract="0.36380078"
                           y3="5.90008"
                           yFract="0.66748774"
                           z3="2.76217"
                           zFract="0.33381607"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64814"
                           xFract="0.52585329"
                           y3="7.45248"
                           yFract="0.84311383"
                           z3="4.51206"
                           zFract="0.54529524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06556"
                           xFract="0.34681288"
                           y3="5.83277"
                           yFract="0.65987283"
                           z3="5.51343"
                           zFract="0.66631364"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41528"
                           xFract="0.49950937"
                           y3="7.23295"
                           yFract="0.81827796"
                           z3="6.94098"
                           zFract="0.8388371"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84038"
                           xFract="0.66073376"
                           y3="0.14437"
                           yFract="0.01633286"
                           z3="8.26422"
                           zFract="0.99875441"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40587"
                           xFract="0.83784075"
                           y3="1.30749"
                           yFract="0.14791893"
                           z3="1.16146"
                           zFract="0.14036573"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.63712"
                           xFract="0.63773855"
                           y3="0.15466"
                           yFract="0.01749699"
                           z3="2.72653"
                           zFract="0.32950888"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50554"
                           xFract="0.84911661"
                           y3="0.98553"
                           yFract="0.11149496"
                           z3="4.09516"
                           zFract="0.49491169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84243"
                           xFract="0.66096568"
                           y3="0.44425"
                           yFract="0.05025888"
                           z3="5.64767"
                           zFract="0.68253693"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49636"
                           xFract="0.84807806"
                           y3="1.52683"
                           yFract="0.1727333"
                           z3="7.05064"
                           zFract="0.85208983"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02762"
                           xFract="0.68191659"
                           y3="2.8704"
                           yFract="0.32473404"
                           z3="8.25471"
                           zFract="0.9976051"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31301"
                           xFract="0.82733531"
                           y3="4.52268"
                           yFract="0.51165975"
                           z3="1.46434"
                           zFract="0.17696964"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.23889"
                           xFract="0.70581799"
                           y3="2.72777"
                           yFract="0.30859802"
                           z3="2.81049"
                           zFract="0.33965568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55984"
                           xFract="0.85525968"
                           y3="4.63511"
                           yFract="0.52437918"
                           z3="4.07523"
                           zFract="0.4925031"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.30074"
                           xFract="0.7128152"
                           y3="2.86381"
                           yFract="0.3239885"
                           z3="5.4339"
                           zFract="0.65670222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37092"
                           xFract="0.83388678"
                           y3="4.57405"
                           yFract="0.51747134"
                           z3="7.00279"
                           zFract="0.84630702"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.61964"
                           xFract="0.63576101"
                           y3="5.58599"
                           yFract="0.63195412"
                           z3="0.12872"
                           zFract="0.01555618"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07056"
                           xFract="0.79990646"
                           y3="7.43586"
                           yFract="0.84123358"
                           z3="1.5298"
                           zFract="0.18488067"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6026"
                           xFract="0.63383324"
                           y3="5.95334"
                           yFract="0.67351315"
                           z3="2.84542"
                           zFract="0.34387707"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22519"
                           xFract="0.81740006"
                           y3="7.52906"
                           yFract="0.85177748"
                           z3="4.07344"
                           zFract="0.49228677"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91868"
                           xFract="0.669592"
                           y3="5.7242"
                           yFract="0.64759009"
                           z3="5.45738"
                           zFract="0.65953984"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.97436"
                           xFract="0.78902317"
                           y3="7.4553"
                           yFract="0.84343286"
                           z3="6.83521"
                           zFract="0.8260545"/>
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                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;s7;;;s4s6s10;s11;s1;s3s8;;s3;s15;;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s26s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s19s24;s9;s20s22s38;s39;s22s24s37s40;s37s41;s24s30s42;s9s13s15;s9s20s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s28s30s34s36s46s48s51s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83674"
                           xFract="0.99971791"
                           y3="8.56358"
                           yFract="0.96881477"
                           z3="0.10469"
                           zFract="0.01265208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75638"
                           xFract="0.19870275"
                           y3="1.07038"
                           yFract="0.12109421"
                           z3="1.18308"
                           zFract="0.14297857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16725"
                           xFract="0.01892132"
                           y3="8.59059"
                           yFract="0.97187047"
                           z3="2.53127"
                           zFract="0.30591115"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43656"
                           xFract="0.16252088"
                           y3="1.39136"
                           yFract="0.15740731"
                           z3="4.01795"
                           zFract="0.48558064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18837"
                           xFract="0.02131067"
                           y3="8.82715"
                           yFract="0.99863297"
                           z3="5.68418"
                           zFract="0.68694926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39098"
                           xFract="0.15736432"
                           y3="1.40245"
                           yFract="0.15866195"
                           z3="6.89126"
                           zFract="0.8328283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09508"
                           xFract="0.01075659"
                           y3="2.96975"
                           yFract="0.3359737"
                           z3="0.26353"
                           zFract="0.03184835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.23063"
                           xFract="0.13922361"
                           y3="4.73144"
                           yFract="0.53527718"
                           z3="1.3875"
                           zFract="0.16768331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81787"
                           xFract="0.9975831"
                           y3="3.04358"
                           yFract="0.34432624"
                           z3="2.6345"
                           zFract="0.31838679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31846"
                           xFract="0.14915999"
                           y3="4.46533"
                           yFract="0.50517163"
                           z3="4.19762"
                           zFract="0.50729427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07938"
                           xFract="0.00898042"
                           y3="3.01597"
                           yFract="0.34120266"
                           z3="5.51976"
                           zFract="0.66707864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20133"
                           xFract="0.13590884"
                           y3="4.70985"
                           yFract="0.53283466"
                           z3="7.01895"
                           zFract="0.84826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.49893"
                           xFract="0.96150079"
                           y3="6.15276"
                           yFract="0.69607393"
                           z3="0.08856"
                           zFract="0.01070273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.88458"
                           xFract="0.21320627"
                           y3="7.07026"
                           yFract="0.79987252"
                           z3="1.26138"
                           zFract="0.15244135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.7832"
                           xFract="0.99366082"
                           y3="6.1469"
                           yFract="0.69541098"
                           z3="2.87147"
                           zFract="0.34702529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72691"
                           xFract="0.19536875"
                           y3="7.38019"
                           yFract="0.83493552"
                           z3="4.1525"
                           zFract="0.50184139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.67314"
                           xFract="0.98120951"
                           y3="6.28366"
                           yFract="0.71088291"
                           z3="5.50316"
                           zFract="0.66507248"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66806"
                           xFract="0.18871093"
                           y3="7.3879"
                           yFract="0.83580777"
                           z3="6.98096"
                           zFract="0.8436688"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16497"
                           xFract="0.35805933"
                           y3="0.03752"
                           yFract="0.00424471"
                           z3="8.0225"
                           zFract="0.96954186"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.2454"
                           xFract="0.48029051"
                           y3="1.68684"
                           yFract="0.19083555"
                           z3="1.33836"
                           zFract="0.1617446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2044"
                           xFract="0.36252012"
                           y3="8.82882"
                           yFract="0.9988219"
                           z3="2.78909"
                           zFract="0.33706943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44103"
                           xFract="0.50242252"
                           y3="1.63103"
                           yFract="0.18452166"
                           z3="4.07503"
                           zFract="0.49247892"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98853"
                           xFract="0.33809832"
                           y3="0.03765"
                           yFract="0.00425942"
                           z3="5.56486"
                           zFract="0.6725291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37853"
                           xFract="0.49535177"
                           y3="1.70828"
                           yFract="0.1932611"
                           z3="6.91985"
                           zFract="0.83628348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.65635"
                           xFract="0.30051814"
                           y3="2.8910"
                           yFract="0.32706456"
                           z3="8.11976"
                           zFract="0.98129601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30401"
                           xFract="0.48692118"
                           y3="4.12446"
                           yFract="0.46660833"
                           z3="1.34354"
                           zFract="0.16237062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5279"
                           xFract="0.28598634"
                           y3="2.95583"
                           yFract="0.3343989"
                           z3="2.56195"
                           zFract="0.30961892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31066"
                           xFract="0.48767351"
                           y3="4.22021"
                           yFract="0.47744072"
                           z3="4.03896"
                           zFract="0.48811976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61031"
                           xFract="0.29530954"
                           y3="3.04073"
                           yFract="0.34400381"
                           z3="5.66479"
                           zFract="0.68460593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46971"
                           xFract="0.50566715"
                           y3="4.04606"
                           yFract="0.45773878"
                           z3="6.72485"
                           zFract="0.81271718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.21611"
                           xFract="0.3638449"
                           y3="5.57875"
                           yFract="0.63113504"
                           z3="0.02891"
                           zFract="0.00349386"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52722"
                           xFract="0.51217337"
                           y3="7.37605"
                           yFract="0.83446715"
                           z3="1.26103"
                           zFract="0.15239905"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22087"
                           xFract="0.3643834"
                           y3="5.88363"
                           yFract="0.66562672"
                           z3="2.77542"
                           zFract="0.33541737"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65912"
                           xFract="0.52709548"
                           y3="7.4537"
                           yFract="0.84325185"
                           z3="4.51067"
                           zFract="0.54512725"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06316"
                           xFract="0.34654136"
                           y3="5.82688"
                           yFract="0.65920648"
                           z3="5.52553"
                           zFract="0.66777596"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42794"
                           xFract="0.50094163"
                           y3="7.23081"
                           yFract="0.81803586"
                           z3="6.94494"
                           zFract="0.83931568"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83625"
                           xFract="0.66026653"
                           y3="0.13079"
                           yFract="0.01479653"
                           z3="8.27446"
                           zFract="0.99999194"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41929"
                           xFract="0.83935898"
                           y3="1.31465"
                           yFract="0.14872896"
                           z3="1.16718"
                           zFract="0.14105701"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6265"
                           xFract="0.63653709"
                           y3="0.16142"
                           yFract="0.01826176"
                           z3="2.70815"
                           zFract="0.3272876"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49827"
                           xFract="0.84829414"
                           y3="0.99329"
                           yFract="0.11237287"
                           z3="4.10057"
                           zFract="0.49556551"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84082"
                           xFract="0.66078354"
                           y3="0.44405"
                           yFract="0.05023626"
                           z3="5.64803"
                           zFract="0.68258043"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50029"
                           xFract="0.84852267"
                           y3="1.53797"
                           yFract="0.17399359"
                           z3="7.03971"
                           zFract="0.8507689"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01938"
                           xFract="0.68098439"
                           y3="2.87253"
                           yFract="0.32497501"
                           z3="8.24756"
                           zFract="0.996741"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32219"
                           xFract="0.82837386"
                           y3="4.5227"
                           yFract="0.51166201"
                           z3="1.45122"
                           zFract="0.17538405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.23686"
                           xFract="0.70558833"
                           y3="2.72887"
                           yFract="0.30872247"
                           z3="2.80339"
                           zFract="0.33879763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56128"
                           xFract="0.85542259"
                           y3="4.63309"
                           yFract="0.52415065"
                           z3="4.06233"
                           zFract="0.49094409"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.29692"
                           xFract="0.71238304"
                           y3="2.86613"
                           yFract="0.32425097"
                           z3="5.43142"
                           zFract="0.6564025"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36655"
                           xFract="0.8333924"
                           y3="4.58885"
                           yFract="0.51914569"
                           z3="6.99879"
                           zFract="0.84582361"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.61842"
                           xFract="0.63562299"
                           y3="5.58855"
                           yFract="0.63224373"
                           z3="0.13654"
                           zFract="0.01650125"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.06414"
                           xFract="0.79918016"
                           y3="7.4357"
                           yFract="0.84121547"
                           z3="1.51229"
                           zFract="0.18276453"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60481"
                           xFract="0.63408326"
                           y3="5.94554"
                           yFract="0.67263072"
                           z3="2.82766"
                           zFract="0.34173072"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21611"
                           xFract="0.81637282"
                           y3="7.53103"
                           yFract="0.85200035"
                           z3="4.06907"
                           zFract="0.49175864"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92658"
                           xFract="0.67048574"
                           y3="5.72224"
                           yFract="0.64736835"
                           z3="5.46518"
                           zFract="0.66048249"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.95419"
                           xFract="0.78674129"
                           y3="7.46093"
                           yFract="0.84406979"
                           z3="6.82904"
                           zFract="0.82530884"/>
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                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s2;s7;;;s4s6s10;s11;s1;s3s8;;s3s5;s15;s5;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s27;s4s6s10s11s12s24s25s28;s24s25s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s19s24;s9;s20s22s38;s39;s22s24s37s40;s37s41;s24s30s42;s9s13s15;s9s20s22s38s39s40s44;s9s15s17s44s45;s22s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s1s13s15s32;s26s28s32s33s34s44s46s50;s15s17s34s50s51;s28s30s34s36s46s48s51s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00188"
                           xFract="0.00021269"
                           y3="8.57292"
                           yFract="0.96987143"
                           z3="0.11743"
                           zFract="0.01419175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74853"
                           xFract="0.19781466"
                           y3="1.0680"
                           yFract="0.12082496"
                           z3="1.17825"
                           zFract="0.14239485"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16305"
                           xFract="0.01844617"
                           y3="8.58768"
                           yFract="0.97154125"
                           z3="2.52297"
                           zFract="0.30490807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44107"
                           xFract="0.1630311"
                           y3="1.39604"
                           yFract="0.15793677"
                           z3="4.02132"
                           zFract="0.48598792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18163"
                           xFract="0.02054816"
                           y3="8.80652"
                           yFract="0.99629906"
                           z3="5.68208"
                           zFract="0.68669547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41035"
                           xFract="0.15955569"
                           y3="1.3990"
                           yFract="0.15827164"
                           z3="6.87959"
                           zFract="0.83141795"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10553"
                           xFract="0.01193882"
                           y3="2.96479"
                           yFract="0.33541257"
                           z3="0.27063"
                           zFract="0.0327064"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24193"
                           xFract="0.140502"
                           y3="4.72652"
                           yFract="0.53472057"
                           z3="1.38308"
                           zFract="0.16714914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81549"
                           xFract="0.99731385"
                           y3="3.0471"
                           yFract="0.34472446"
                           z3="2.6355"
                           zFract="0.31850764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31093"
                           xFract="0.14830811"
                           y3="4.47087"
                           yFract="0.50579838"
                           z3="4.20446"
                           zFract="0.50812091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0793"
                           xFract="0.00897137"
                           y3="3.01088"
                           yFract="0.34062682"
                           z3="5.53292"
                           zFract="0.66866906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20193"
                           xFract="0.13597672"
                           y3="4.69884"
                           yFract="0.53158908"
                           z3="7.01614"
                           zFract="0.8479204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.50103"
                           xFract="0.96173837"
                           y3="6.15341"
                           yFract="0.69614747"
                           z3="0.08623"
                           zFract="0.01042114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.88455"
                           xFract="0.21320288"
                           y3="7.05661"
                           yFract="0.79832827"
                           z3="1.26813"
                           zFract="0.1532571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.7868"
                           xFract="0.99406809"
                           y3="6.13678"
                           yFract="0.69426608"
                           z3="2.87661"
                           zFract="0.34764647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73242"
                           xFract="0.19599211"
                           y3="7.3777"
                           yFract="0.83465382"
                           z3="4.16195"
                           zFract="0.50298345"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.66294"
                           xFract="0.98005557"
                           y3="6.28754"
                           yFract="0.71132186"
                           z3="5.52006"
                           zFract="0.6671149"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66826"
                           xFract="0.18873356"
                           y3="7.37738"
                           yFract="0.83461762"
                           z3="6.98037"
                           zFract="0.8435975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16202"
                           xFract="0.35772559"
                           y3="0.04497"
                           yFract="0.00508755"
                           z3="8.01625"
                           zFract="0.96878653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24136"
                           xFract="0.47983346"
                           y3="1.69489"
                           yFract="0.19174626"
                           z3="1.33499"
                           zFract="0.16133732"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2108"
                           xFract="0.36324417"
                           y3="8.8277"
                           yFract="0.99869519"
                           z3="2.7971"
                           zFract="0.33803746"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43618"
                           xFract="0.50187383"
                           y3="1.64267"
                           yFract="0.18583851"
                           z3="4.07074"
                           zFract="0.49196047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99706"
                           xFract="0.33906334"
                           y3="0.02967"
                           yFract="0.00335663"
                           z3="5.57012"
                           zFract="0.67316479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37323"
                           xFract="0.49475218"
                           y3="1.71446"
                           yFract="0.19396026"
                           z3="6.91633"
                           zFract="0.83585808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.65263"
                           xFract="0.30009729"
                           y3="2.90721"
                           yFract="0.32889843"
                           z3="8.13416"
                           zFract="0.98303629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28728"
                           xFract="0.48502848"
                           y3="4.12195"
                           yFract="0.46632437"
                           z3="1.32914"
                           zFract="0.16063034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52842"
                           xFract="0.28604516"
                           y3="2.9433"
                           yFract="0.33298136"
                           z3="2.54449"
                           zFract="0.30750883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3366"
                           xFract="0.49060815"
                           y3="4.22748"
                           yFract="0.47826319"
                           z3="4.04729"
                           zFract="0.48912647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60939"
                           xFract="0.29520546"
                           y3="3.04969"
                           yFract="0.34501747"
                           z3="5.67408"
                           zFract="0.68572865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46686"
                           xFract="0.50534472"
                           y3="4.04946"
                           yFract="0.45812343"
                           z3="6.72416"
                           zFract="0.81263379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.20811"
                           xFract="0.36293984"
                           y3="5.57719"
                           yFract="0.63095856"
                           z3="0.02633"
                           zFract="0.00318206"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52404"
                           xFract="0.51181361"
                           y3="7.38457"
                           yFract="0.83543104"
                           z3="1.27954"
                           zFract="0.15463604"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22493"
                           xFract="0.36484272"
                           y3="5.86732"
                           yFract="0.66378154"
                           z3="2.78904"
                           zFract="0.33706339"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6692"
                           xFract="0.52823585"
                           y3="7.45541"
                           yFract="0.84344531"
                           z3="4.50806"
                           zFract="0.54481183"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06045"
                           xFract="0.34623477"
                           y3="5.82034"
                           yFract="0.6584666"
                           z3="5.53749"
                           zFract="0.66922136"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44118"
                           xFract="0.50243949"
                           y3="7.22875"
                           yFract="0.81780281"
                           z3="6.94861"
                           zFract="0.83975921"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83097"
                           xFract="0.65966919"
                           y3="0.11757"
                           yFract="0.01330093"
                           z3="0.0096"
                           zFract="0.00116019"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43329"
                           xFract="0.84094283"
                           y3="1.3219"
                           yFract="0.14954917"
                           z3="1.17514"
                           zFract="0.142019"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61708"
                           xFract="0.63547139"
                           y3="0.16783"
                           yFract="0.01898694"
                           z3="2.68983"
                           zFract="0.32507358"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49226"
                           xFract="0.84761422"
                           y3="1.00316"
                           yFract="0.11348948"
                           z3="4.10526"
                           zFract="0.49613231"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83899"
                           xFract="0.66057651"
                           y3="0.44234"
                           yFract="0.0500428"
                           z3="5.64839"
                           zFract="0.68262394"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5056"
                           xFract="0.8491234"
                           y3="1.54822"
                           yFract="0.1751532"
                           z3="7.02817"
                           zFract="0.84937426"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01107"
                           xFract="0.68004426"
                           y3="2.87567"
                           yFract="0.32533024"
                           z3="8.24125"
                           zFract="0.99597842"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33113"
                           xFract="0.82938526"
                           y3="4.52278"
                           yFract="0.51167106"
                           z3="1.43853"
                           zFract="0.17385043"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.23434"
                           xFract="0.70530324"
                           y3="2.73063"
                           yFract="0.30892158"
                           z3="2.79629"
                           zFract="0.33793957"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56167"
                           xFract="0.85546671"
                           y3="4.62985"
                           yFract="0.5237841"
                           z3="4.05004"
                           zFract="0.48945881"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.29268"
                           xFract="0.71190336"
                           y3="2.86918"
                           yFract="0.32459602"
                           z3="5.42842"
                           zFract="0.65603994"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36281"
                           xFract="0.83296928"
                           y3="4.60243"
                           yFract="0.52068203"
                           z3="6.99444"
                           zFract="0.8452979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.61879"
                           xFract="0.63566485"
                           y3="5.59187"
                           yFract="0.63261933"
                           z3="0.1432"
                           zFract="0.01730613"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05776"
                           xFract="0.79845837"
                           y3="7.43536"
                           yFract="0.84117701"
                           z3="1.49472"
                           zFract="0.18064115"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60839"
                           xFract="0.63448827"
                           y3="5.93689"
                           yFract="0.67165213"
                           z3="2.81032"
                           zFract="0.33963514"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20641"
                           xFract="0.81527544"
                           y3="7.53249"
                           yFract="0.85216552"
                           z3="4.06519"
                           zFract="0.49128973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93392"
                           xFract="0.67131613"
                           y3="5.71975"
                           yFract="0.64708665"
                           z3="5.47284"
                           zFract="0.66140822"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.93517"
                           xFract="0.78458952"
                           y3="7.46617"
                           yFract="0.84466261"
                           z3="6.82316"
                           zFract="0.82459822"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;;s3s5;s15;s5;s6;s2;s14s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22s27;s4s6s10s11s12s24s25s28;s24s25s28s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s38s39s40s44;s9s15s17s44s45;s22s24s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s13s15s32;s26s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0063"
                           xFract="0.00071273"
                           y3="8.58211"
                           yFract="0.97091111"
                           z3="0.12861"
                           zFract="0.01554288"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73918"
                           xFract="0.19675688"
                           y3="1.06645"
                           yFract="0.1206496"
                           z3="1.17458"
                           zFract="0.14195132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15915"
                           xFract="0.01800495"
                           y3="8.58505"
                           yFract="0.97124372"
                           z3="2.51562"
                           zFract="0.30401981"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44523"
                           xFract="0.16350173"
                           y3="1.40039"
                           yFract="0.1584289"
                           z3="4.02497"
                           zFract="0.48642903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17363"
                           xFract="0.01964311"
                           y3="8.78484"
                           yFract="0.99384636"
                           z3="5.67896"
                           zFract="0.68631841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42911"
                           xFract="0.16167805"
                           y3="1.39565"
                           yFract="0.15789265"
                           z3="6.86899"
                           zFract="0.83013691"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11581"
                           xFract="0.01310181"
                           y3="2.95959"
                           yFract="0.33482428"
                           z3="0.27604"
                           zFract="0.03336022"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25392"
                           xFract="0.14185845"
                           y3="4.72157"
                           yFract="0.53416057"
                           z3="1.37877"
                           zFract="0.16662826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81318"
                           xFract="0.99705252"
                           y3="3.04914"
                           yFract="0.34495525"
                           z3="2.63769"
                           zFract="0.31877231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30425"
                           xFract="0.14755239"
                           y3="4.47764"
                           yFract="0.50656429"
                           z3="4.21049"
                           zFract="0.50884965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07812"
                           xFract="0.00883787"
                           y3="3.00513"
                           yFract="0.33997631"
                           z3="5.5461"
                           zFract="0.6702619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20265"
                           xFract="0.13605818"
                           y3="4.68818"
                           yFract="0.53038309"
                           z3="7.01313"
                           zFract="0.84755664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.5041"
                           xFract="0.96208568"
                           y3="6.15441"
                           yFract="0.6962606"
                           z3="0.08366"
                           zFract="0.01011055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.88336"
                           xFract="0.21306825"
                           y3="7.04518"
                           yFract="0.79703517"
                           z3="1.27485"
                           zFract="0.15406924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79124"
                           xFract="0.9945704"
                           y3="6.12742"
                           yFract="0.69320717"
                           z3="2.88063"
                           zFract="0.3481323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73724"
                           xFract="0.1965374"
                           y3="7.37507"
                           yFract="0.83435628"
                           z3="4.17108"
                           zFract="0.50408684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.65368"
                           xFract="0.97900796"
                           y3="6.29073"
                           yFract="0.71168275"
                           z3="5.53718"
                           zFract="0.6691839"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66805"
                           xFract="0.1887098"
                           y3="7.3656"
                           yFract="0.83328492"
                           z3="6.97974"
                           zFract="0.84352136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15966"
                           xFract="0.3574586"
                           y3="0.05177"
                           yFract="0.00585684"
                           z3="8.01097"
                           zFract="0.96814843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23802"
                           xFract="0.4794556"
                           y3="1.70241"
                           yFract="0.19259702"
                           z3="1.33159"
                           zFract="0.16092643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21614"
                           xFract="0.36384829"
                           y3="8.82594"
                           yFract="0.99849608"
                           z3="2.80533"
                           zFract="0.33903208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43017"
                           xFract="0.50119391"
                           y3="1.65536"
                           yFract="0.18727416"
                           z3="4.06738"
                           zFract="0.4915544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00587"
                           xFract="0.34006003"
                           y3="0.02252"
                           yFract="0.00254773"
                           z3="5.57474"
                           zFract="0.67372313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36789"
                           xFract="0.49414805"
                           y3="1.72035"
                           yFract="0.1946266"
                           z3="6.91233"
                           zFract="0.83537467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64909"
                           xFract="0.2996968"
                           y3="2.92478"
                           yFract="0.33088616"
                           z3="8.14937"
                           zFract="0.98487446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27176"
                           xFract="0.48327267"
                           y3="4.1183"
                           yFract="0.46591144"
                           z3="1.31682"
                           zFract="0.15914143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.52929"
                           xFract="0.28614359"
                           y3="2.93143"
                           yFract="0.33163848"
                           z3="2.52792"
                           zFract="0.3055063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36271"
                           xFract="0.49356203"
                           y3="4.2335"
                           yFract="0.47894424"
                           z3="4.05616"
                           zFract="0.49019843"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60883"
                           xFract="0.29514211"
                           y3="3.05841"
                           yFract="0.34600398"
                           z3="5.68185"
                           zFract="0.68666768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46466"
                           xFract="0.50509583"
                           y3="4.05442"
                           yFract="0.45868457"
                           z3="6.72354"
                           zFract="0.81255886"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.19889"
                           xFract="0.36189676"
                           y3="5.57629"
                           yFract="0.63085674"
                           z3="0.02219"
                           zFract="0.00268172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51971"
                           xFract="0.51132375"
                           y3="7.3932"
                           yFract="0.83640736"
                           z3="1.2975"
                           zFract="0.15680655"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22785"
                           xFract="0.36517307"
                           y3="5.85121"
                           yFract="0.66195898"
                           z3="2.80297"
                           zFract="0.33874687"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.67836"
                           xFract="0.52927214"
                           y3="7.45747"
                           yFract="0.84367836"
                           z3="4.50425"
                           zFract="0.54435138"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05752"
                           xFract="0.3459033"
                           y3="5.81322"
                           yFract="0.6576611"
                           z3="5.54926"
                           zFract="0.6706438"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45482"
                           xFract="0.50398261"
                           y3="7.22677"
                           yFract="0.81757881"
                           z3="6.95201"
                           zFract="0.84017011"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82468"
                           xFract="0.65895759"
                           y3="0.10505"
                           yFract="0.01188451"
                           z3="0.01868"
                           zFract="0.00225753"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.44763"
                           xFract="0.84256514"
                           y3="1.32923"
                           yFract="0.15037842"
                           z3="1.18509"
                           zFract="0.14322149"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.60902"
                           xFract="0.63455955"
                           y3="0.17401"
                           yFract="0.0196861"
                           z3="2.67171"
                           zFract="0.32288373"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48751"
                           xFract="0.84707684"
                           y3="1.0150"
                           yFract="0.11482896"
                           z3="4.10918"
                           zFract="0.49660605"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83688"
                           xFract="0.6603378"
                           y3="0.4393"
                           yFract="0.04969888"
                           z3="5.64878"
                           zFract="0.68267107"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51217"
                           xFract="0.84986668"
                           y3="1.55751"
                           yFract="0.17620419"
                           z3="7.01622"
                           zFract="0.84793007"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00281"
                           xFract="0.67910979"
                           y3="2.8797"
                           yFract="0.32578617"
                           z3="8.23581"
                           zFract="0.99532098"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33983"
                           xFract="0.83036951"
                           y3="4.52286"
                           yFract="0.51168011"
                           z3="1.42629"
                           zFract="0.17237119"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.23133"
                           xFract="0.70496271"
                           y3="2.73308"
                           yFract="0.30919876"
                           z3="2.78917"
                           zFract="0.3370791"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56092"
                           xFract="0.85538186"
                           y3="4.62542"
                           yFract="0.52328293"
                           z3="4.03849"
                           zFract="0.48806296"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.2880"
                           xFract="0.7113739"
                           y3="2.87296"
                           yFract="0.32502366"
                           z3="5.42493"
                           zFract="0.65561817"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35973"
                           xFract="0.83262084"
                           y3="4.61466"
                           yFract="0.52206563"
                           z3="6.98983"
                           zFract="0.84474077"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.62064"
                           xFract="0.63587414"
                           y3="5.59596"
                           yFract="0.63308204"
                           z3="0.14875"
                           zFract="0.01797686"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05149"
                           xFract="0.79774904"
                           y3="7.4348"
                           yFract="0.84111366"
                           z3="1.47722"
                           zFract="0.17852622"/>
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                           id="a51"
                           x3="5.61335"
                           xFract="0.63504941"
                           y3="5.92743"
                           yFract="0.6705819"
                           z3="2.79345"
                           zFract="0.33759635"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19619"
                           xFract="0.81411923"
                           y3="7.53345"
                           yFract="0.85227413"
                           z3="4.06171"
                           zFract="0.49086916"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94064"
                           xFract="0.67207637"
                           y3="5.71675"
                           yFract="0.64674725"
                           z3="5.48021"
                           zFract="0.66229891"/>
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                           id="a54"
                           x3="6.91745"
                           xFract="0.78258482"
                           y3="7.47101"
                           yFract="0.84521016"
                           z3="6.81764"
                           zFract="0.82393112"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;;s3s5;s15;s5;s6;s2;s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22;s4s6s10s11s12s24s25s28;s24s25s28s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s38s39s40s44;s9s15s17s44s45;s22s24s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s13s15s32s49;s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01077"
                           xFract="0.00121843"
                           y3="8.59106"
                           yFract="0.97192364"
                           z3="0.13805"
                           zFract="0.01668373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72849"
                           xFract="0.1955475"
                           y3="1.0657"
                           yFract="0.12056475"
                           z3="1.17208"
                           zFract="0.14164919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15553"
                           xFract="0.01759542"
                           y3="8.58264"
                           yFract="0.97097107"
                           z3="2.50938"
                           zFract="0.30326568"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44902"
                           xFract="0.1639305"
                           y3="1.40438"
                           yFract="0.15888029"
                           z3="4.02894"
                           zFract="0.48690882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16449"
                           xFract="0.01860908"
                           y3="8.76239"
                           yFract="0.99130654"
                           z3="5.67496"
                           zFract="0.685835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44713"
                           xFract="0.16371668"
                           y3="1.39231"
                           yFract="0.15751479"
                           z3="6.85941"
                           zFract="0.82897914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12589"
                           xFract="0.01424219"
                           y3="2.95415"
                           yFract="0.33420884"
                           z3="0.2797"
                           zFract="0.03380254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26649"
                           xFract="0.14328052"
                           y3="4.71661"
                           yFract="0.53359943"
                           z3="1.37463"
                           zFract="0.16612793"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81101"
                           xFract="0.99680702"
                           y3="3.04973"
                           yFract="0.345022"
                           z3="2.64107"
                           zFract="0.31918079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2984"
                           xFract="0.14689056"
                           y3="4.48551"
                           yFract="0.50745463"
                           z3="4.21574"
                           zFract="0.50948413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07587"
                           xFract="0.00858332"
                           y3="2.99879"
                           yFract="0.33925905"
                           z3="5.55917"
                           zFract="0.67184145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20341"
                           xFract="0.13614416"
                           y3="4.67796"
                           yFract="0.52922688"
                           z3="7.00995"
                           zFract="0.84717232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.50817"
                           xFract="0.96254613"
                           y3="6.15582"
                           yFract="0.69642011"
                           z3="0.08081"
                           zFract="0.00976612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.88107"
                           xFract="0.21280918"
                           y3="7.0360"
                           yFract="0.79599662"
                           z3="1.2816"
                           zFract="0.15488499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79651"
                           xFract="0.99516661"
                           y3="6.11897"
                           yFract="0.6922512"
                           z3="2.8835"
                           zFract="0.34847915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74134"
                           xFract="0.19700124"
                           y3="7.37226"
                           yFract="0.83403838"
                           z3="4.17983"
                           zFract="0.5051443"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.6453"
                           xFract="0.97805992"
                           y3="6.29317"
                           yFract="0.71195879"
                           z3="5.5544"
                           zFract="0.67126498"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66743"
                           xFract="0.18863966"
                           y3="7.35269"
                           yFract="0.83182439"
                           z3="6.97916"
                           zFract="0.84345127"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15789"
                           xFract="0.35725835"
                           y3="0.05782"
                           yFract="0.00654129"
                           z3="8.00672"
                           zFract="0.9676348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23541"
                           xFract="0.47916033"
                           y3="1.70928"
                           yFract="0.19337423"
                           z3="1.32809"
                           zFract="0.16050344"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22031"
                           xFract="0.36432005"
                           y3="8.8236"
                           yFract="0.99823135"
                           z3="2.81375"
                           zFract="0.34004966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42308"
                           xFract="0.5003918"
                           y3="1.6690"
                           yFract="0.18881728"
                           z3="4.06493"
                           zFract="0.49125831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01498"
                           xFract="0.34109066"
                           y3="0.01617"
                           yFract="0.00182934"
                           z3="5.57867"
                           zFract="0.67419808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36249"
                           xFract="0.49353714"
                           y3="1.72595"
                           yFract="0.19526014"
                           z3="6.90788"
                           zFract="0.83483688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64565"
                           xFract="0.29930763"
                           y3="2.94348"
                           yFract="0.33300172"
                           z3="8.16519"
                           zFract="0.98678635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25757"
                           xFract="0.48166733"
                           y3="4.11364"
                           yFract="0.46538424"
                           z3="1.30659"
                           zFract="0.1579051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53044"
                           xFract="0.28627369"
                           y3="2.9203"
                           yFract="0.33037933"
                           z3="2.51242"
                           zFract="0.30363308"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38897"
                           xFract="0.49653287"
                           y3="4.23825"
                           yFract="0.47948162"
                           z3="4.06558"
                           zFract="0.49133687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60864"
                           xFract="0.29512061"
                           y3="3.06694"
                           yFract="0.346969"
                           z3="5.68802"
                           zFract="0.68741334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46312"
                           xFract="0.50492161"
                           y3="4.06093"
                           yFract="0.45942106"
                           z3="6.72301"
                           zFract="0.81249481"/>
                     <atom elementType="Cu"
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                           x3="3.18857"
                           xFract="0.36072924"
                           y3="5.57618"
                           yFract="0.63084429"
                           z3="0.01647"
                           zFract="0.00199045"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.51069247"
                           y3="7.40172"
                           yFract="0.83737125"
                           z3="1.3148"
                           zFract="0.15889731"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.36537105"
                           y3="5.83538"
                           yFract="0.6601681"
                           z3="2.81717"
                           zFract="0.34046298"/>
                     <atom elementType="Cu"
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                           xFract="0.53020548"
                           y3="7.45975"
                           yFract="0.8439363"
                           z3="4.49926"
                           zFract="0.54374832"/>
                     <atom elementType="Cu"
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                           xFract="0.34555372"
                           y3="5.80558"
                           yFract="0.65679677"
                           z3="5.56079"
                           zFract="0.67203723"/>
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                           id="a36"
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                           xFract="0.50554723"
                           y3="7.22489"
                           yFract="0.81736612"
                           z3="6.95517"
                           zFract="0.84055201"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.65814756"
                           y3="0.09351"
                           yFract="0.01057897"
                           z3="0.02715"
                           zFract="0.00328115"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46209"
                           xFract="0.84420103"
                           y3="1.33659"
                           yFract="0.15121108"
                           z3="1.19679"
                           zFract="0.14463546"/>
                     <atom elementType="Cu"
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                           xFract="0.63381514"
                           y3="0.18006"
                           yFract="0.02037054"
                           z3="2.65395"
                           zFract="0.32073738"/>
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                           xFract="0.84668088"
                           y3="1.02866"
                           yFract="0.11637434"
                           z3="4.11233"
                           zFract="0.49698674"/>
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                           x3="5.83443"
                           xFract="0.66006063"
                           y3="0.43506"
                           yFract="0.0492192"
                           z3="5.64919"
                           zFract="0.68272062"/>
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                           xFract="0.85073779"
                           y3="1.56579"
                           yFract="0.17714093"
                           z3="7.00407"
                           zFract="0.84646171"/>
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                           xFract="0.67819795"
                           y3="2.88454"
                           yFract="0.32633373"
                           z3="8.23122"
                           zFract="0.99476627"/>
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                           xFract="0.83132661"
                           y3="4.5229"
                           yFract="0.51168464"
                           z3="1.41451"
                           zFract="0.17094754"/>
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                           xFract="0.70456901"
                           y3="2.73623"
                           yFract="0.30955512"
                           z3="2.78203"
                           zFract="0.33621621"/>
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                           xFract="0.85516352"
                           y3="4.6198"
                           yFract="0.52264713"
                           z3="4.02777"
                           zFract="0.48676742"/>
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                           xFract="0.71079579"
                           y3="2.87747"
                           yFract="0.32553388"
                           z3="5.42095"
                           zFract="0.65513717"/>
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                           xFract="0.83235045"
                           y3="4.62544"
                           yFract="0.52328519"
                           z3="6.98507"
                           zFract="0.84416551"/>
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                           xFract="0.6362339"
                           y3="5.60079"
                           yFract="0.63362847"
                           z3="0.15325"
                           zFract="0.0185207"/>
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                           xFract="0.79706119"
                           y3="7.43398"
                           yFract="0.84102089"
                           z3="1.45992"
                           zFract="0.17643547"/>
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                           x3="5.61968"
                           xFract="0.63576553"
                           y3="5.91717"
                           yFract="0.66942117"
                           z3="2.77709"
                           zFract="0.3356192"/>
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                           xFract="0.81291551"
                           y3="7.53395"
                           yFract="0.85233069"
                           z3="4.05856"
                           zFract="0.49048848"/>
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                           x3="5.94668"
                           xFract="0.67275969"
                           y3="5.71332"
                           yFract="0.64635921"
                           z3="5.48712"
                           zFract="0.663134"/>
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                           x3="6.9012"
                           xFract="0.78074643"
                           y3="7.47543"
                           yFract="0.84571021"
                           z3="6.81253"
                           zFract="0.82331356"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.189">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01525"
                           xFract="0.00172526"
                           y3="8.59965"
                           yFract="0.97289544"
                           z3="0.14557"
                           zFract="0.01759255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71663"
                           xFract="0.19420575"
                           y3="1.06573"
                           yFract="0.12056815"
                           z3="1.17075"
                           zFract="0.14148846"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15216"
                           xFract="0.01721416"
                           y3="8.5804"
                           yFract="0.97071765"
                           z3="2.50441"
                           zFract="0.30266505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45245"
                           xFract="0.16431855"
                           y3="1.40798"
                           yFract="0.15928757"
                           z3="4.03326"
                           zFract="0.4874309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15435"
                           xFract="0.01746192"
                           y3="8.73943"
                           yFract="0.98870903"
                           z3="5.67019"
                           zFract="0.68525853"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46427"
                           xFract="0.16565577"
                           y3="1.38889"
                           yFract="0.15712788"
                           z3="6.85078"
                           zFract="0.82793618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13574"
                           xFract="0.01535654"
                           y3="2.94845"
                           yFract="0.33356399"
                           z3="0.2816"
                           zFract="0.03403216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27955"
                           xFract="0.14475803"
                           y3="4.71163"
                           yFract="0.53303604"
                           z3="1.3707"
                           zFract="0.16565298"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80902"
                           xFract="0.99658189"
                           y3="3.0489"
                           yFract="0.3449281"
                           z3="2.64561"
                           zFract="0.31972947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29337"
                           xFract="0.14632151"
                           y3="4.49435"
                           yFract="0.50845472"
                           z3="4.22028"
                           zFract="0.5100328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07266"
                           xFract="0.00822017"
                           y3="2.99196"
                           yFract="0.33848636"
                           z3="5.57203"
                           zFract="0.67339562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20415"
                           xFract="0.13622788"
                           y3="4.66822"
                           yFract="0.52812498"
                           z3="7.00662"
                           zFract="0.84676988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.5133"
                           xFract="0.9631265"
                           y3="6.15766"
                           yFract="0.69662828"
                           z3="0.07768"
                           zFract="0.00938785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.87776"
                           xFract="0.21243471"
                           y3="7.02911"
                           yFract="0.79521714"
                           z3="1.28844"
                           zFract="0.15571163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80256"
                           xFract="0.99585105"
                           y3="6.11153"
                           yFract="0.6914095"
                           z3="2.8852"
                           zFract="0.3486846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74472"
                           xFract="0.19738363"
                           y3="7.36925"
                           yFract="0.83369785"
                           z3="4.1882"
                           zFract="0.50615584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.63775"
                           xFract="0.97720577"
                           y3="6.29484"
                           yFract="0.71214772"
                           z3="5.57158"
                           zFract="0.67334123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66646"
                           xFract="0.18852992"
                           y3="7.33875"
                           yFract="0.83024733"
                           z3="6.97867"
                           zFract="0.84339205"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15673"
                           xFract="0.35712712"
                           y3="0.06299"
                           yFract="0.00712618"
                           z3="8.00353"
                           zFract="0.96724928"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23353"
                           xFract="0.47894764"
                           y3="1.71538"
                           yFract="0.19406434"
                           z3="1.32448"
                           zFract="0.16006716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2232"
                           xFract="0.364647"
                           y3="8.8208"
                           yFract="0.99791458"
                           z3="2.82235"
                           zFract="0.341089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41498"
                           xFract="0.49947544"
                           y3="1.68349"
                           yFract="0.19045656"
                           z3="4.06337"
                           zFract="0.49106978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0244"
                           xFract="0.34215636"
                           y3="0.01056"
                           yFract="0.00119467"
                           z3="5.58187"
                           zFract="0.67458481"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.35706"
                           xFract="0.49292283"
                           y3="1.73126"
                           yFract="0.19586087"
                           z3="6.90301"
                           zFract="0.83424832"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64225"
                           xFract="0.29892298"
                           y3="2.96311"
                           yFract="0.33522251"
                           z3="8.18139"
                           zFract="0.98874417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24482"
                           xFract="0.4802249"
                           y3="4.10815"
                           yFract="0.46476315"
                           z3="1.29846"
                           zFract="0.15692257"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53174"
                           xFract="0.28642076"
                           y3="2.90996"
                           yFract="0.32920954"
                           z3="2.49814"
                           zFract="0.3019073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41534"
                           xFract="0.49951616"
                           y3="4.24173"
                           yFract="0.47987532"
                           z3="4.07556"
                           zFract="0.49254298"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.60882"
                           xFract="0.29514098"
                           y3="3.0753"
                           yFract="0.34791478"
                           z3="5.69255"
                           zFract="0.6879608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46229"
                           xFract="0.50482771"
                           y3="4.06897"
                           yFract="0.46033064"
                           z3="6.72262"
                           zFract="0.81244768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.17731"
                           xFract="0.35945538"
                           y3="5.57694"
                           yFract="0.63093027"
                           z3="0.00917"
                           zFract="0.00110822"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5072"
                           xFract="0.50990847"
                           y3="7.40993"
                           yFract="0.83830006"
                           z3="1.33133"
                           zFract="0.160895"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.23018"
                           xFract="0.36543666"
                           y3="5.81988"
                           yFract="0.65841456"
                           z3="2.83157"
                           zFract="0.34220326"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.69394"
                           xFract="0.53103473"
                           y3="7.46212"
                           yFract="0.84420442"
                           z3="4.49312"
                           zFract="0.54300629"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.34519396"
                           y3="5.79746"
                           yFract="0.65587814"
                           z3="5.57203"
                           zFract="0.67339562"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48249"
                           xFract="0.50711298"
                           y3="7.2231"
                           yFract="0.81716361"
                           z3="6.9581"
                           zFract="0.8409061"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.65725156"
                           y3="0.08321"
                           yFract="0.00941371"
                           z3="0.03499"
                           zFract="0.00422864"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.47647"
                           xFract="0.84582786"
                           y3="1.34395"
                           yFract="0.15204373"
                           z3="1.21003"
                           zFract="0.14623555"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59746"
                           xFract="0.63325174"
                           y3="0.18613"
                           yFract="0.02105726"
                           z3="2.6367"
                           zFract="0.31865267"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48176"
                           xFract="0.84642633"
                           y3="1.04399"
                           yFract="0.11810866"
                           z3="4.11472"
                           zFract="0.49727557"/>
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                           y3="0.42982"
                           yFract="0.04862639"
                           z3="5.64959"
                           zFract="0.68276896"/>
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                           xFract="0.85172204"
                           y3="1.57299"
                           yFract="0.17795548"
                           z3="6.99193"
                           zFract="0.84499456"/>
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                           xFract="0.67732117"
                           y3="2.89006"
                           yFract="0.32695821"
                           z3="8.22747"
                           zFract="0.99431307"/>
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                           id="a44"
                           x3="7.35653"
                           xFract="0.83225882"
                           y3="4.52284"
                           yFract="0.51167785"
                           z3="1.4032"
                           zFract="0.1695807"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.22387"
                           xFract="0.70411875"
                           y3="2.7401"
                           yFract="0.30999294"
                           z3="2.77486"
                           zFract="0.3353497"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55587"
                           xFract="0.85481054"
                           y3="4.61306"
                           yFract="0.52188462"
                           z3="4.01798"
                           zFract="0.48558427"/>
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                           id="a47"
                           x3="6.27736"
                           xFract="0.71017017"
                           y3="2.88268"
                           yFract="0.3261233"
                           z3="5.41653"
                           zFract="0.654603"/>
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                           xFract="0.83216265"
                           y3="4.63466"
                           yFract="0.52432827"
                           z3="6.98027"
                           zFract="0.84358541"/>
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                           id="a49"
                           x3="5.62818"
                           xFract="0.63672716"
                           y3="5.60634"
                           yFract="0.63425635"
                           z3="0.15679"
                           zFract="0.01894852"/>
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                           id="a50"
                           x3="7.03961"
                           xFract="0.79640503"
                           y3="7.43286"
                           yFract="0.84089418"
                           z3="1.44292"
                           zFract="0.17438097"/>
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                           id="a51"
                           x3="5.62735"
                           xFract="0.63663326"
                           y3="5.90613"
                           yFract="0.66817219"
                           z3="2.76128"
                           zFract="0.33370851"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.1746"
                           xFract="0.81167671"
                           y3="7.53404"
                           yFract="0.85234087"
                           z3="4.05566"
                           zFract="0.49013801"/>
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                           id="a53"
                           x3="5.95196"
                           xFract="0.67335703"
                           y3="5.70953"
                           yFract="0.64593044"
                           z3="5.49343"
                           zFract="0.66389658"/>
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                           id="a54"
                           x3="6.88656"
                           xFract="0.77909018"
                           y3="7.47944"
                           yFract="0.84616387"
                           z3="6.80788"
                           zFract="0.82275159"/>
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="0.01971"
                           xFract="0.00222983"
                           y3="8.6078"
                           yFract="0.97381747"
                           z3="0.1510"
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                     <atom elementType="Cu"
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                           x3="1.70378"
                           xFract="0.19275201"
                           y3="1.06651"
                           yFract="0.12065639"
                           z3="1.17057"
                           zFract="0.1414667"/>
                     <atom elementType="Cu"
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                           x3="0.14902"
                           xFract="0.01685893"
                           y3="8.57828"
                           yFract="0.97047781"
                           z3="2.50086"
                           zFract="0.30223602"/>
                     <atom elementType="Cu"
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                           x3="1.45551"
                           xFract="0.16466473"
                           y3="1.41117"
                           yFract="0.15964846"
                           z3="4.03794"
                           zFract="0.48799649"/>
                     <atom elementType="Cu"
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                           x3="0.14331"
                           xFract="0.01621294"
                           y3="8.71619"
                           yFract="0.98607984"
                           z3="5.66475"
                           zFract="0.68460109"/>
                     <atom elementType="Cu"
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                           x3="1.48045"
                           xFract="0.16748624"
                           y3="1.38531"
                           yFract="0.15672287"
                           z3="6.84303"
                           zFract="0.82699957"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14535"
                           xFract="0.01644373"
                           y3="2.94252"
                           yFract="0.33289312"
                           z3="0.28174"
                           zFract="0.03404908"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2930"
                           xFract="0.14627965"
                           y3="4.70662"
                           yFract="0.53246925"
                           z3="1.36704"
                           zFract="0.16521066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80728"
                           xFract="0.99638504"
                           y3="3.04671"
                           yFract="0.34468034"
                           z3="2.65127"
                           zFract="0.32041349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28911"
                           xFract="0.14583957"
                           y3="4.50402"
                           yFract="0.50954871"
                           z3="4.22417"
                           zFract="0.51050292"/>
                     <atom elementType="Cu"
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                           x3="0.06857"
                           xFract="0.00775746"
                           y3="2.98476"
                           yFract="0.33767181"
                           z3="5.58453"
                           zFract="0.67490628"/>
                     <atom elementType="Cu"
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                           x3="1.20479"
                           xFract="0.13630028"
                           y3="4.65902"
                           yFract="0.52708416"
                           z3="7.00314"
                           zFract="0.84634932"/>
                     <atom elementType="Cu"
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                           xFract="0.96382792"
                           y3="6.15997"
                           yFract="0.69688961"
                           z3="0.07423"
                           zFract="0.00897091"/>
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                           xFract="0.21195164"
                           y3="7.02449"
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                           z3="1.29542"
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                           x3="8.80935"
                           xFract="0.99661922"
                           y3="6.10517"
                           yFract="0.69068998"
                           z3="2.88575"
                           zFract="0.34875107"/>
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                           y3="7.36602"
                           yFract="0.83333244"
                           z3="4.19616"
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                           xFract="0.976441"
                           y3="6.29565"
                           yFract="0.71223936"
                           z3="5.58858"
                           zFract="0.67539573"/>
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                           x3="1.66516"
                           xFract="0.18838285"
                           y3="7.32392"
                           yFract="0.82856958"
                           z3="6.97833"
                           zFract="0.84335096"/>
                     <atom elementType="Cu"
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                           xFract="0.35706263"
                           y3="0.06718"
                           yFract="0.00760021"
                           z3="8.00144"
                           zFract="0.9669967"/>
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                           xFract="0.4788164"
                           y3="1.72061"
                           yFract="0.19465602"
                           z3="1.32069"
                           zFract="0.15960913"/>
                     <atom elementType="Cu"
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                           x3="3.22474"
                           xFract="0.36482123"
                           y3="8.81761"
                           yFract="0.99755369"
                           z3="2.83114"
                           zFract="0.34215129"/>
                     <atom elementType="Cu"
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                           x3="4.40592"
                           xFract="0.49845046"
                           y3="1.69872"
                           yFract="0.19217956"
                           z3="4.06266"
                           zFract="0.49098397"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03413"
                           xFract="0.34325714"
                           y3="0.00565"
                           yFract="0.0006392"
                           z3="5.58431"
                           zFract="0.67487969"/>
                     <atom elementType="Cu"
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                           x3="4.35158"
                           xFract="0.49230287"
                           y3="1.7363"
                           yFract="0.19643106"
                           z3="6.89774"
                           zFract="0.83361143"/>
                     <atom elementType="Cu"
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                           xFract="0.29853494"
                           y3="2.98343"
                           yFract="0.33752135"
                           z3="8.19773"
                           zFract="0.9907189"/>
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                           xFract="0.47896008"
                           y3="4.10208"
                           yFract="0.46407644"
                           z3="1.2924"
                           zFract="0.1561902"/>
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                           xFract="0.28657688"
                           y3="2.90043"
                           yFract="0.32813139"
                           z3="2.48525"
                           zFract="0.30034951"/>
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                           xFract="0.50251077"
                           y3="4.24396"
                           yFract="0.4801276"
                           z3="4.08607"
                           zFract="0.49381314"/>
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                           xFract="0.29520207"
                           y3="3.08353"
                           yFract="0.34884586"
                           z3="5.69541"
                           zFract="0.68830644"/>
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                           xFract="0.50481413"
                           y3="4.07849"
                           yFract="0.46140765"
                           z3="6.72241"
                           zFract="0.8124223"/>
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                           xFract="0.35809327"
                           y3="5.57863"
                           yFract="0.63112147"
                           z3="0.00031"
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                           xFract="0.50896042"
                           y3="7.41761"
                           yFract="0.83916892"
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                           zFract="0.16278877"/>
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                           y3="5.80475"
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                           z3="2.84615"
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                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;;s3s5;;s5;s6;s2;s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s10s20s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s8s14s26;s14s21s31;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s34;s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s28s38s39s40s44;s9s15s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s31s32s44;s13s15s32s49;s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02408"
                           xFract="0.00272422"
                           y3="8.61541"
                           yFract="0.9746784"
                           z3="0.15422"
                           zFract="0.01863792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69012"
                           xFract="0.19120662"
                           y3="1.06805"
                           yFract="0.12083061"
                           z3="1.17153"
                           zFract="0.14158272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14608"
                           xFract="0.01652632"
                           y3="8.57622"
                           yFract="0.97024476"
                           z3="2.49884"
                           zFract="0.3019919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4582"
                           xFract="0.16496906"
                           y3="1.41394"
                           yFract="0.15996183"
                           z3="4.04303"
                           zFract="0.48861163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1315"
                           xFract="0.01487686"
                           y3="8.69292"
                           yFract="0.98344726"
                           z3="5.65874"
                           zFract="0.68387477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49556"
                           xFract="0.16919567"
                           y3="1.38154"
                           yFract="0.15629636"
                           z3="6.83611"
                           zFract="0.82616327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15468"
                           xFract="0.01749925"
                           y3="2.93637"
                           yFract="0.33219736"
                           z3="0.28014"
                           zFract="0.03385571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30674"
                           xFract="0.14783409"
                           y3="4.7016"
                           yFract="0.53190132"
                           z3="1.36371"
                           zFract="0.16480822"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80586"
                           xFract="0.99622439"
                           y3="3.04321"
                           yFract="0.34428438"
                           z3="2.65799"
                           zFract="0.32122562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28558"
                           xFract="0.14544021"
                           y3="4.51442"
                           yFract="0.51072528"
                           z3="4.22749"
                           zFract="0.51090415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06371"
                           xFract="0.00720764"
                           y3="2.97729"
                           yFract="0.33682672"
                           z3="5.59654"
                           zFract="0.67635772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20525"
                           xFract="0.13635232"
                           y3="4.65039"
                           yFract="0.52610783"
                           z3="6.99954"
                           zFract="0.84591425"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.52679"
                           xFract="0.96465265"
                           y3="6.16276"
                           yFract="0.69720525"
                           z3="0.07047"
                           zFract="0.0085165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.86833"
                           xFract="0.21136787"
                           y3="7.02212"
                           yFract="0.79442635"
                           z3="1.30259"
                           zFract="0.15742169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81679"
                           xFract="0.99746092"
                           y3="6.09993"
                           yFract="0.69009717"
                           z3="2.88515"
                           zFract="0.34867855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74924"
                           xFract="0.19789499"
                           y3="7.36252"
                           yFract="0.83293648"
                           z3="4.20372"
                           zFract="0.50803148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.62497"
                           xFract="0.97575995"
                           y3="6.29556"
                           yFract="0.71222918"
                           z3="5.60529"
                           zFract="0.67741518"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66359"
                           xFract="0.18820523"
                           y3="7.30834"
                           yFract="0.82680698"
                           z3="6.97818"
                           zFract="0.84333283"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15617"
                           xFract="0.35706377"
                           y3="0.07031"
                           yFract="0.00795431"
                           z3="8.0005"
                           zFract="0.9668831"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23194"
                           xFract="0.47876776"
                           y3="1.72484"
                           yFract="0.19513457"
                           z3="1.31672"
                           zFract="0.15912934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22487"
                           xFract="0.36483593"
                           y3="8.81416"
                           yFract="0.99716339"
                           z3="2.84013"
                           zFract="0.34323776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39597"
                           xFract="0.4973248"
                           y3="1.71458"
                           yFract="0.19397383"
                           z3="4.06275"
                           zFract="0.49099485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04418"
                           xFract="0.34439412"
                           y3="0.00137"
                           yFract="0.00015499"
                           z3="5.58597"
                           zFract="0.67508031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34606"
                           xFract="0.49167838"
                           y3="1.74113"
                           yFract="0.19697749"
                           z3="6.89209"
                           zFract="0.83292861"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63531"
                           xFract="0.29813784"
                           y3="3.0042"
                           yFract="0.3398711"
                           z3="8.21394"
                           zFract="0.99267793"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22415"
                           xFract="0.47788646"
                           y3="4.09573"
                           yFract="0.46335805"
                           z3="1.28837"
                           zFract="0.15570317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53448"
                           xFract="0.28673074"
                           y3="2.89174"
                           yFract="0.32714828"
                           z3="2.47391"
                           zFract="0.29897903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46834"
                           xFract="0.50551216"
                           y3="4.2450"
                           yFract="0.48024526"
                           z3="4.09709"
                           zFract="0.49514494"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61027"
                           xFract="0.29530502"
                           y3="3.09164"
                           yFract="0.34976336"
                           z3="5.6966"
                           zFract="0.68845025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46279"
                           xFract="0.50488428"
                           y3="4.08943"
                           yFract="0.46264532"
                           z3="6.72244"
                           zFract="0.81242593"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.15265"
                           xFract="0.35666554"
                           y3="5.58129"
                           yFract="0.6314224"
                           z3="8.2645"
                           zFract="0.99878825"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48895"
                           xFract="0.50784381"
                           y3="7.42454"
                           yFract="0.83995292"
                           z3="1.36175"
                           zFract="0.16457135"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22791"
                           xFract="0.36517985"
                           y3="5.79001"
                           yFract="0.6550353"
                           z3="2.86088"
                           zFract="0.34574546"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.70576"
                           xFract="0.53237195"
                           y3="7.46661"
                           yFract="0.84471238"
                           z3="4.47743"
                           zFract="0.5411101"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04488"
                           xFract="0.34447331"
                           y3="5.78006"
                           yFract="0.65390964"
                           z3="5.59341"
                           zFract="0.67597945"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50934"
                           xFract="0.51015057"
                           y3="7.21978"
                           yFract="0.81678802"
                           z3="6.96323"
                           zFract="0.84152608"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79187"
                           xFract="0.65524573"
                           y3="0.06728"
                           yFract="0.00761152"
                           z3="0.04865"
                           zFract="0.00587949"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50433"
                           xFract="0.84897972"
                           y3="1.35853"
                           yFract="0.15369319"
                           z3="1.2403"
                           zFract="0.14989377"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59258"
                           xFract="0.63269966"
                           y3="0.19883"
                           yFract="0.02249403"
                           z3="2.60444"
                           zFract="0.31475396"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48083"
                           xFract="0.84632112"
                           y3="1.07907"
                           yFract="0.12207733"
                           z3="4.11725"
                           zFract="0.49758133"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82471"
                           xFract="0.65896098"
                           y3="0.41703"
                           yFract="0.04717943"
                           z3="5.65025"
                           zFract="0.68284873"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54829"
                           xFract="0.853953"
                           y3="1.58401"
                           yFract="0.17920219"
                           z3="6.96836"
                           zFract="0.84214606"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97298"
                           xFract="0.67573506"
                           y3="2.90275"
                           yFract="0.32839386"
                           z3="8.22233"
                           zFract="0.99369188"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37248"
                           xFract="0.83406327"
                           y3="4.52227"
                           yFract="0.51161337"
                           z3="1.38202"
                           zFract="0.16702103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.21439"
                           xFract="0.70304625"
                           y3="2.75002"
                           yFract="0.31111521"
                           z3="2.76031"
                           zFract="0.33359129"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54604"
                           xFract="0.85369846"
                           y3="4.59646"
                           yFract="0.52000663"
                           z3="4.00139"
                           zFract="0.48357932"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.26508"
                           xFract="0.70878091"
                           y3="2.89501"
                           yFract="0.32751822"
                           z3="5.4066"
                           zFract="0.65340293"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35468"
                           xFract="0.83204952"
                           y3="4.6480"
                           yFract="0.52583745"
                           z3="6.97101"
                           zFract="0.84246632"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.63977"
                           xFract="0.63803835"
                           y3="5.61941"
                           yFract="0.63573499"
                           z3="0.16124"
                           zFract="0.01948631"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02916"
                           xFract="0.7952228"
                           y3="7.42966"
                           yFract="0.84053216"
                           z3="1.41023"
                           zFract="0.17043029"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64646"
                           xFract="0.63879521"
                           y3="5.88187"
                           yFract="0.66542761"
                           z3="2.73128"
                           zFract="0.33008293"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15223"
                           xFract="0.80914595"
                           y3="7.53314"
                           yFract="0.85223905"
                           z3="4.05042"
                           zFract="0.48950474"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96007"
                           xFract="0.67427453"
                           y3="5.70118"
                           yFract="0.64498579"
                           z3="5.50373"
                           zFract="0.66514137"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.86267"
                           xFract="0.77638745"
                           y3="7.48617"
                           yFract="0.84692525"
                           z3="6.80016"
                           zFract="0.82181861"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;;s3s5;;s5;s6;s2;s16;;s4s6s19s22;s19s23;s6s12s24;s20;s2s4s8s20s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s12s18s25s30;s14s21;s8s14s16s26s28s32;s21;s10s12s16s18s28s30s31s34;s31s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s28s38s39s40s44;s9s15s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s15s32s49;s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02831"
                           xFract="0.00320277"
                           y3="8.62243"
                           yFract="0.97547259"
                           z3="0.15513"
                           zFract="0.0187479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67585"
                           xFract="0.18959223"
                           y3="1.07032"
                           yFract="0.12108742"
                           z3="1.17358"
                           zFract="0.14183047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14329"
                           xFract="0.01621068"
                           y3="8.57418"
                           yFract="0.97001397"
                           z3="2.49844"
                           zFract="0.30194355"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46053"
                           xFract="0.16523265"
                           y3="1.41627"
                           yFract="0.16022543"
                           z3="4.04855"
                           zFract="0.48927874"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11902"
                           xFract="0.01346497"
                           y3="8.66985"
                           yFract="0.98083731"
                           z3="5.65224"
                           zFract="0.68308922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50954"
                           xFract="0.17077725"
                           y3="1.37753"
                           yFract="0.1558427"
                           z3="6.82996"
                           zFract="0.82542002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16369"
                           xFract="0.01851857"
                           y3="2.93002"
                           yFract="0.33147897"
                           z3="0.27682"
                           zFract="0.03345448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32066"
                           xFract="0.14940888"
                           y3="4.69656"
                           yFract="0.53133114"
                           z3="1.36077"
                           zFract="0.16445291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80482"
                           xFract="0.99610673"
                           y3="3.03845"
                           yFract="0.34374587"
                           z3="2.66572"
                           zFract="0.32215982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28272"
                           xFract="0.14511666"
                           y3="4.52543"
                           yFract="0.51197086"
                           z3="4.23031"
                           zFract="0.51124495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05821"
                           xFract="0.00658541"
                           y3="2.9697"
                           yFract="0.33596805"
                           z3="5.60793"
                           zFract="0.67773423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20546"
                           xFract="0.13637608"
                           y3="4.64236"
                           yFract="0.52519939"
                           z3="6.99582"
                           zFract="0.84546467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.53517"
                           xFract="0.96560069"
                           y3="6.16602"
                           yFract="0.69757406"
                           z3="0.0664"
                           zFract="0.00802463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.86237"
                           xFract="0.21069361"
                           y3="7.02197"
                           yFract="0.79440938"
                           z3="1.30998"
                           zFract="0.1583148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82479"
                           xFract="0.99836598"
                           y3="6.09581"
                           yFract="0.68963106"
                           z3="2.88345"
                           zFract="0.3484731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7504"
                           xFract="0.19802622"
                           y3="7.35873"
                           yFract="0.83250771"
                           z3="4.21087"
                           zFract="0.50889557"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.61962"
                           xFract="0.97515469"
                           y3="6.29449"
                           yFract="0.71210813"
                           z3="5.62157"
                           zFract="0.67938267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66177"
                           xFract="0.18799933"
                           y3="7.29215"
                           yFract="0.82497538"
                           z3="6.97825"
                           zFract="0.84334129"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1567"
                           xFract="0.35712373"
                           y3="0.07232"
                           yFract="0.0081817"
                           z3="8.00074"
                           zFract="0.9669121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23221"
                           xFract="0.4787983"
                           y3="1.72798"
                           yFract="0.1954898"
                           z3="1.31251"
                           zFract="0.15862055"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22355"
                           xFract="0.3646866"
                           y3="8.81055"
                           yFract="0.99675498"
                           z3="2.84934"
                           zFract="0.34435081"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38519"
                           xFract="0.49610523"
                           y3="1.73094"
                           yFract="0.19582467"
                           z3="4.0636"
                           zFract="0.49109758"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05455"
                           xFract="0.34556729"
                           y3="8.8369"
                           yFract="0.99973601"
                           z3="5.58685"
                           zFract="0.67518666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34049"
                           xFract="0.49104823"
                           y3="1.7458"
                           yFract="0.19750581"
                           z3="6.88611"
                           zFract="0.83220591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63165"
                           xFract="0.29772378"
                           y3="3.02515"
                           yFract="0.34224121"
                           z3="8.22973"
                           zFract="0.99458619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21646"
                           xFract="0.47701647"
                           y3="4.0894"
                           yFract="0.46264192"
                           z3="1.28633"
                           zFract="0.15545663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53573"
                           xFract="0.28687216"
                           y3="2.88389"
                           yFract="0.32626019"
                           z3="2.4643"
                           zFract="0.29781764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49488"
                           xFract="0.50851468"
                           y3="4.24493"
                           yFract="0.48023734"
                           z3="4.10858"
                           zFract="0.49653354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61154"
                           xFract="0.29544869"
                           y3="3.09964"
                           yFract="0.35066841"
                           z3="5.69611"
                           zFract="0.68839104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46414"
                           xFract="0.505037"
                           y3="4.10171"
                           yFract="0.46403458"
                           z3="6.72275"
                           zFract="0.81246339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13962"
                           xFract="0.35519143"
                           y3="5.58494"
                           yFract="0.63183533"
                           z3="8.25278"
                           zFract="0.99737185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47757"
                           xFract="0.50655637"
                           y3="7.43051"
                           yFract="0.84062832"
                           z3="1.37553"
                           zFract="0.1662367"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22515"
                           xFract="0.36486761"
                           y3="5.77566"
                           yFract="0.65341186"
                           z3="2.87572"
                           zFract="0.34753891"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71023"
                           xFract="0.53287765"
                           y3="7.46848"
                           yFract="0.84492394"
                           z3="4.46791"
                           zFract="0.53995959"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04181"
                           xFract="0.34412599"
                           y3="5.77089"
                           yFract="0.65287222"
                           z3="5.60343"
                           zFract="0.6771904"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52194"
                           xFract="0.51157603"
                           y3="7.21825"
                           yFract="0.81661492"
                           z3="6.96539"
                           zFract="0.84178712"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78223"
                           xFract="0.65415514"
                           y3="0.06202"
                           yFract="0.00701645"
                           z3="0.05439"
                           zFract="0.00657319"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51753"
                           xFract="0.85047306"
                           y3="1.36567"
                           yFract="0.15450095"
                           z3="1.25697"
                           zFract="0.15190839"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59279"
                           xFract="0.63272341"
                           y3="0.20571"
                           yFract="0.02327238"
                           z3="2.58973"
                           zFract="0.31297621"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48207"
                           xFract="0.8464614"
                           y3="1.0985"
                           yFract="0.12427548"
                           z3="4.11746"
                           zFract="0.49760671"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82065"
                           xFract="0.65850167"
                           y3="0.40984"
                           yFract="0.04636601"
                           z3="5.65041"
                           zFract="0.68286806"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55895"
                           xFract="0.85515899"
                           y3="1.58771"
                           yFract="0.17962078"
                           z3="6.95726"
                           zFract="0.84080459"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96692"
                           xFract="0.67504948"
                           y3="2.90972"
                           yFract="0.32918239"
                           z3="8.22087"
                           zFract="0.99351544"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38031"
                           xFract="0.83494909"
                           y3="4.52167"
                           yFract="0.51154549"
                           z3="1.37214"
                           zFract="0.16582701"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20886"
                           xFract="0.70242063"
                           y3="2.75609"
                           yFract="0.31180192"
                           z3="2.75291"
                           zFract="0.33269698"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5394"
                           xFract="0.85294726"
                           y3="4.5868"
                           yFract="0.51891377"
                           z3="3.99463"
                           zFract="0.48276236"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.25836"
                           xFract="0.70802067"
                           y3="2.9020"
                           yFract="0.32830901"
                           z3="5.40123"
                           zFract="0.65275395"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35542"
                           xFract="0.83213324"
                           y3="4.65195"
                           yFract="0.52628432"
                           z3="6.96677"
                           zFract="0.8419539"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64669"
                           xFract="0.63882123"
                           y3="5.62683"
                           yFract="0.63657443"
                           z3="0.16229"
                           zFract="0.01961321"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02465"
                           xFract="0.79471257"
                           y3="7.42754"
                           yFract="0.84029232"
                           z3="1.39469"
                           zFract="0.16855224"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65774"
                           xFract="0.64007134"
                           y3="5.86869"
                           yFract="0.66393653"
                           z3="2.71709"
                           zFract="0.32836803"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14101"
                           xFract="0.80787661"
                           y3="7.53224"
                           yFract="0.85213724"
                           z3="4.04796"
                           zFract="0.48920744"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96281"
                           xFract="0.67458451"
                           y3="5.69682"
                           yFract="0.64449253"
                           z3="5.50749"
                           zFract="0.66559578"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.85372"
                           xFract="0.77537492"
                           y3="7.4889"
                           yFract="0.8472341"
                           z3="6.79718"
                           zFract="0.82145847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;;s3s5;;s5s12;s6;s2;s16;;s16s18;s19;s6s12s24;s20;s2s4s8s20s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s12s18s25s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s28s38s39s40s44;s9s15s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s15s32s49;s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03232"
                           xFract="0.00365643"
                           y3="8.62879"
                           yFract="0.97619211"
                           z3="0.15365"
                           zFract="0.01856904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66114"
                           xFract="0.18792806"
                           y3="1.07331"
                           yFract="0.12142569"
                           z3="1.1767"
                           zFract="0.14220753"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1406"
                           xFract="0.01590636"
                           y3="8.57209"
                           yFract="0.96977753"
                           z3="2.49974"
                           zFract="0.30210066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46248"
                           xFract="0.16545326"
                           y3="1.41815"
                           yFract="0.16043812"
                           z3="4.05451"
                           zFract="0.48999902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10596"
                           xFract="0.01198746"
                           y3="8.6472"
                           yFract="0.97827487"
                           z3="5.64531"
                           zFract="0.68225171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52233"
                           xFract="0.17222421"
                           y3="1.37328"
                           yFract="0.15536189"
                           z3="6.82454"
                           zFract="0.824765"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17234"
                           xFract="0.01949717"
                           y3="2.9235"
                           yFract="0.33074135"
                           z3="0.27185"
                           zFract="0.03285384"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33463"
                           xFract="0.15098934"
                           y3="4.69154"
                           yFract="0.53076322"
                           z3="1.3583"
                           zFract="0.1641544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80422"
                           xFract="0.99603885"
                           y3="3.0325"
                           yFract="0.34307273"
                           z3="2.67437"
                           zFract="0.32320519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28047"
                           xFract="0.14486211"
                           y3="4.53696"
                           yFract="0.51327527"
                           z3="4.2327"
                           zFract="0.51153379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05223"
                           xFract="0.00590888"
                           y3="2.96213"
                           yFract="0.33511164"
                           z3="5.61853"
                           zFract="0.67901527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20533"
                           xFract="0.13636137"
                           y3="4.63496"
                           yFract="0.52436221"
                           z3="6.99197"
                           zFract="0.84499939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.54466"
                           xFract="0.96667432"
                           y3="6.16973"
                           yFract="0.69799378"
                           z3="0.06201"
                           zFract="0.00749408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.85567"
                           xFract="0.20993562"
                           y3="7.02399"
                           yFract="0.79463791"
                           z3="1.31764"
                           zFract="0.15924053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83323"
                           xFract="0.99932081"
                           y3="6.09281"
                           yFract="0.68929167"
                           z3="2.88068"
                           zFract="0.34813834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75082"
                           xFract="0.19807374"
                           y3="7.35464"
                           yFract="0.832045"
                           z3="4.21763"
                           zFract="0.50971254"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.61492"
                           xFract="0.97462297"
                           y3="6.29236"
                           yFract="0.71186715"
                           z3="5.6373"
                           zFract="0.68128368"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65974"
                           xFract="0.18776967"
                           y3="7.27553"
                           yFract="0.82309512"
                           z3="6.97854"
                           zFract="0.84337634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1577"
                           xFract="0.35723686"
                           y3="0.07316"
                           yFract="0.00827674"
                           z3="8.00219"
                           zFract="0.96708734"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23315"
                           xFract="0.47890465"
                           y3="1.72994"
                           yFract="0.19571154"
                           z3="1.30804"
                           zFract="0.15808034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22077"
                           xFract="0.36437209"
                           y3="8.80689"
                           yFract="0.99634092"
                           z3="2.85878"
                           zFract="0.34549167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37361"
                           xFract="0.49479517"
                           y3="1.74768"
                           yFract="0.1977185"
                           z3="4.06514"
                           zFract="0.49128369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06524"
                           xFract="0.34677667"
                           y3="8.83372"
                           yFract="0.99937625"
                           z3="5.58694"
                           zFract="0.67519753"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33489"
                           xFract="0.49041469"
                           y3="1.75036"
                           yFract="0.19802169"
                           z3="6.87983"
                           zFract="0.83144695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62781"
                           xFract="0.29728935"
                           y3="3.04604"
                           yFract="0.34460454"
                           z3="8.24485"
                           zFract="0.99641349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21068"
                           xFract="0.47636257"
                           y3="4.08345"
                           yFract="0.46196879"
                           z3="1.28623"
                           zFract="0.15544454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5368"
                           xFract="0.28699321"
                           y3="2.87687"
                           yFract="0.325466"
                           z3="2.45655"
                           zFract="0.29688103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52136"
                           xFract="0.51151042"
                           y3="4.24382"
                           yFract="0.48011177"
                           z3="4.12046"
                           zFract="0.49796927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61316"
                           xFract="0.29563197"
                           y3="3.10753"
                           yFract="0.35156103"
                           z3="5.69397"
                           zFract="0.68813241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46623"
                           xFract="0.50527345"
                           y3="4.11522"
                           yFract="0.46556299"
                           z3="6.72342"
                           zFract="0.81254436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12639"
                           xFract="0.3536947"
                           y3="5.58956"
                           yFract="0.632358"
                           z3="8.2398"
                           zFract="0.99580318"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4647"
                           xFract="0.50510036"
                           y3="7.43534"
                           yFract="0.84117475"
                           z3="1.38833"
                           zFract="0.16778362"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.22139"
                           xFract="0.36444223"
                           y3="5.76172"
                           yFract="0.6518348"
                           z3="2.89066"
                           zFract="0.34934445"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.7137"
                           xFract="0.53327022"
                           y3="7.46994"
                           yFract="0.84508911"
                           z3="4.45729"
                           zFract="0.53867613"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0389"
                           xFract="0.34379678"
                           y3="5.76151"
                           yFract="0.65181104"
                           z3="5.61291"
                           zFract="0.67833608"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53373"
                           xFract="0.51290986"
                           y3="7.21678"
                           yFract="0.81644862"
                           z3="6.96725"
                           zFract="0.84201191"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77216"
                           xFract="0.6530159"
                           y3="0.05876"
                           yFract="0.00664764"
                           z3="0.05935"
                           zFract="0.00717262"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53009"
                           xFract="0.851894"
                           y3="1.37264"
                           yFract="0.15528948"
                           z3="1.27445"
                           zFract="0.15402089"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59478"
                           xFract="0.63294855"
                           y3="0.21307"
                           yFract="0.02410503"
                           z3="2.57615"
                           zFract="0.31133503"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48438"
                           xFract="0.84672274"
                           y3="1.11901"
                           yFract="0.12659582"
                           z3="4.11702"
                           zFract="0.49755354"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8162"
                           xFract="0.65799823"
                           y3="0.40237"
                           yFract="0.04552092"
                           z3="5.65038"
                           zFract="0.68286444"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56987"
                           xFract="0.85639439"
                           y3="1.5901"
                           yFract="0.17989116"
                           z3="6.94682"
                           zFract="0.83954288"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96163"
                           xFract="0.67445101"
                           y3="2.91696"
                           yFract="0.33000146"
                           z3="8.22008"
                           zFract="0.99341996"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38811"
                           xFract="0.83583152"
                           y3="4.52081"
                           yFract="0.51144819"
                           z3="1.36273"
                           zFract="0.16468978"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20275"
                           xFract="0.7017294"
                           y3="2.76291"
                           yFract="0.31257348"
                           z3="2.74539"
                           zFract="0.33178816"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5317"
                           xFract="0.85207614"
                           y3="4.57638"
                           yFract="0.51773494"
                           z3="3.9889"
                           zFract="0.48206987"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.25131"
                           xFract="0.70722309"
                           y3="2.90942"
                           yFract="0.32914845"
                           z3="5.3957"
                           zFract="0.65208564"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35702"
                           xFract="0.83231425"
                           y3="4.65398"
                           yFract="0.52651398"
                           z3="6.96293"
                           zFract="0.84148982"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65415"
                           xFract="0.63966519"
                           y3="5.63477"
                           yFract="0.63747269"
                           z3="0.16262"
                           zFract="0.01965309"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02071"
                           xFract="0.79426683"
                           y3="7.42506"
                           yFract="0.84001175"
                           z3="1.37978"
                           zFract="0.16675032"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6700"
                           xFract="0.64145833"
                           y3="5.85489"
                           yFract="0.66237531"
                           z3="2.70343"
                           zFract="0.32671718"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.12992"
                           xFract="0.80662198"
                           y3="7.53111"
                           yFract="0.8520094"
                           z3="4.04555"
                           zFract="0.48891618"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96465"
                           xFract="0.67479267"
                           y3="5.69248"
                           yFract="0.64400154"
                           z3="5.51022"
                           zFract="0.6659257"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.84694"
                           xFract="0.77460789"
                           y3="7.49121"
                           yFract="0.84749543"
                           z3="6.79486"
                           zFract="0.82117809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;;s3s5;;s5s12;s6;s2;s16;;s16s18;s19;s6s12s24;s20;s2s4s8s20s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s12s18s25s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s34;s23s31s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13s15;s9s20s22s28s38s39s40s44;s9s15s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s28s32s33s34s44s46s49s50;s15s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03603"
                           xFract="0.00407615"
                           y3="8.63444"
                           yFract="0.97683131"
                           z3="0.14975"
                           zFract="0.01809771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64617"
                           xFract="0.18623447"
                           y3="1.07703"
                           yFract="0.12184654"
                           z3="1.18085"
                           zFract="0.14270907"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13799"
                           xFract="0.01561108"
                           y3="8.56991"
                           yFract="0.9695309"
                           z3="2.50277"
                           zFract="0.30246685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46407"
                           xFract="0.16563314"
                           y3="1.41957"
                           yFract="0.16059877"
                           z3="4.06095"
                           zFract="0.49077732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09242"
                           xFract="0.01045566"
                           y3="8.62519"
                           yFract="0.97578483"
                           z3="5.63801"
                           zFract="0.68136949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53389"
                           xFract="0.17353201"
                           y3="1.36877"
                           yFract="0.15485166"
                           z3="6.8198"
                           zFract="0.82419216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18058"
                           xFract="0.02042937"
                           y3="2.91685"
                           yFract="0.32998902"
                           z3="0.26529"
                           zFract="0.03206105"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34852"
                           xFract="0.15256074"
                           y3="4.68657"
                           yFract="0.53020095"
                           z3="1.35636"
                           zFract="0.16391995"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80413"
                           xFract="0.99602867"
                           y3="3.02544"
                           yFract="0.34227402"
                           z3="2.68387"
                           zFract="0.3243533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27876"
                           xFract="0.14466865"
                           y3="4.54888"
                           yFract="0.51462381"
                           z3="4.23474"
                           zFract="0.51178033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04593"
                           xFract="0.00519615"
                           y3="2.95472"
                           yFract="0.33427333"
                           z3="5.6282"
                           zFract="0.68018392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20479"
                           xFract="0.13630028"
                           y3="4.62818"
                           yFract="0.52359517"
                           z3="6.98799"
                           zFract="0.8445184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.55523"
                           xFract="0.96787012"
                           y3="6.17387"
                           yFract="0.69846215"
                           z3="0.05732"
                           zFract="0.00692728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.84833"
                           xFract="0.20910524"
                           y3="7.02812"
                           yFract="0.79510514"
                           z3="1.32558"
                           zFract="0.1602001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00275"
                           xFract="0.00031111"
                           y3="6.09087"
                           yFract="0.68907219"
                           z3="2.87689"
                           zFract="0.34768031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75053"
                           xFract="0.19804093"
                           y3="7.35021"
                           yFract="0.83154382"
                           z3="4.22401"
                           zFract="0.51048358"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.61083"
                           xFract="0.97416026"
                           y3="6.28907"
                           yFract="0.71149495"
                           z3="5.65236"
                           zFract="0.68310373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65754"
                           xFract="0.18752078"
                           y3="7.25864"
                           yFract="0.82118433"
                           z3="6.97905"
                           zFract="0.84343797"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15911"
                           xFract="0.35739637"
                           y3="0.07279"
                           yFract="0.00823488"
                           z3="8.00487"
                           zFract="0.96741123"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23473"
                           xFract="0.4790834"
                           y3="1.73066"
                           yFract="0.19579299"
                           z3="1.30328"
                           zFract="0.15750508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21654"
                           xFract="0.36389354"
                           y3="8.80331"
                           yFract="0.9959359"
                           z3="2.86846"
                           zFract="0.34666152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36129"
                           xFract="0.49340138"
                           y3="1.76468"
                           yFract="0.19964174"
                           z3="4.06732"
                           zFract="0.49154715"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07622"
                           xFract="0.34801886"
                           y3="8.8310"
                           yFract="0.99906853"
                           z3="5.58627"
                           zFract="0.67511656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32924"
                           xFract="0.4897755"
                           y3="1.7549"
                           yFract="0.19853531"
                           z3="6.87328"
                           zFract="0.83065537"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.62377"
                           xFract="0.2968323"
                           y3="3.06663"
                           yFract="0.34693393"
                           z3="8.25901"
                           zFract="0.99812477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20691"
                           xFract="0.47593606"
                           y3="4.07819"
                           yFract="0.46137372"
                           z3="1.28801"
                           zFract="0.15565966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53763"
                           xFract="0.28708711"
                           y3="2.87065"
                           yFract="0.32476232"
                           z3="2.45083"
                           zFract="0.29618975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.5477"
                           xFract="0.51449031"
                           y3="4.24181"
                           yFract="0.47988437"
                           z3="4.13265"
                           zFract="0.49944246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61514"
                           xFract="0.29585597"
                           y3="3.11531"
                           yFract="0.35244119"
                           z3="5.69019"
                           zFract="0.68767559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46904"
                           xFract="0.50559135"
                           y3="4.12983"
                           yFract="0.46721585"
                           z3="6.7245"
                           zFract="0.81267488"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11312"
                           xFract="0.35219343"
                           y3="5.59516"
                           yFract="0.63299154"
                           z3="8.22573"
                           zFract="0.99410278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45039"
                           xFract="0.50348144"
                           y3="7.43885"
                           yFract="0.84157184"
                           z3="1.40013"
                           zFract="0.16920968"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.21672"
                           xFract="0.36391391"
                           y3="5.74818"
                           yFract="0.65030299"
                           z3="2.90567"
                           zFract="0.35115845"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71617"
                           xFract="0.53354966"
                           y3="7.47088"
                           yFract="0.84519546"
                           z3="4.44556"
                           zFract="0.53725853"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03618"
                           xFract="0.34348906"
                           y3="5.75198"
                           yFract="0.65073289"
                           z3="5.62177"
                           zFract="0.67940684"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54452"
                           xFract="0.51413055"
                           y3="7.21538"
                           yFract="0.81629024"
                           z3="6.96876"
                           zFract="0.8421944"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76172"
                           xFract="0.6518348"
                           y3="0.05759"
                           yFract="0.00651527"
                           z3="0.0635"
                           zFract="0.00767415"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.54196"
                           xFract="0.85323688"
                           y3="1.37939"
                           yFract="0.15605312"
                           z3="1.29258"
                           zFract="0.15621196"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59853"
                           xFract="0.63337279"
                           y3="0.22097"
                           yFract="0.02499877"
                           z3="2.56384"
                           zFract="0.30984733"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48771"
                           xFract="0.84709947"
                           y3="1.14046"
                           yFract="0.1290225"
                           z3="4.11598"
                           zFract="0.49742785"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81139"
                           xFract="0.65745407"
                           y3="0.3948"
                           yFract="0.04466451"
                           z3="5.65009"
                           zFract="0.68282939"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.58086"
                           xFract="0.85763771"
                           y3="1.59112"
                           yFract="0.18000656"
                           z3="6.93716"
                           zFract="0.83837545"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95718"
                           xFract="0.67394758"
                           y3="2.92439"
                           yFract="0.33084204"
                           z3="8.21991"
                           zFract="0.99339942"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39598"
                           xFract="0.83672187"
                           y3="4.51964"
                           yFract="0.51131583"
                           z3="1.35378"
                           zFract="0.16360815"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19605"
                           xFract="0.70097141"
                           y3="2.77048"
                           yFract="0.31342989"
                           z3="2.73773"
                           zFract="0.33086243"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52304"
                           xFract="0.85109642"
                           y3="4.56533"
                           yFract="0.51648483"
                           z3="3.98417"
                           zFract="0.48149824"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.24396"
                           xFract="0.70639157"
                           y3="2.91716"
                           yFract="0.33002409"
                           z3="5.39014"
                           zFract="0.6514137"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35951"
                           xFract="0.83259595"
                           y3="4.65401"
                           yFract="0.52651737"
                           z3="6.9596"
                           zFract="0.84108738"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.66203"
                           xFract="0.64055667"
                           y3="5.64316"
                           yFract="0.63842187"
                           z3="0.16228"
                           zFract="0.019612"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01739"
                           xFract="0.79389123"
                           y3="7.42225"
                           yFract="0.83969385"
                           z3="1.36555"
                           zFract="0.16503059"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68314"
                           xFract="0.64294489"
                           y3="5.8405"
                           yFract="0.66074734"
                           z3="2.6903"
                           zFract="0.32513038"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11906"
                           xFract="0.80539336"
                           y3="7.52978"
                           yFract="0.85185893"
                           z3="4.04315"
                           zFract="0.48862614"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9656"
                           xFract="0.67490015"
                           y3="5.68828"
                           yFract="0.64352639"
                           z3="5.51186"
                           zFract="0.6661239"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.84244"
                           xFract="0.77409879"
                           y3="7.49311"
                           yFract="0.84771038"
                           z3="6.79323"
                           zFract="0.8209811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;s2;s16;;s16s18;s19;s6s12s24;s20;s2s4s8s20s22s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s12s18s25s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s34;s23s31s34s35;s20;s9s37;s20s22s37s38;s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s28s38s39s40s44;s9s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s28s32s33s34s44s46s49s50;s17s34s50s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03937"
                           xFract="0.00445401"
                           y3="8.63936"
                           yFract="0.97738791"
                           z3="0.14342"
                           zFract="0.01733271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63109"
                           xFract="0.18452844"
                           y3="1.08145"
                           yFract="0.12234658"
                           z3="1.18599"
                           zFract="0.14333025"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13539"
                           xFract="0.01531694"
                           y3="8.56763"
                           yFract="0.96927296"
                           z3="2.50755"
                           zFract="0.30304452"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46531"
                           xFract="0.16577342"
                           y3="1.42051"
                           yFract="0.16070511"
                           z3="4.06788"
                           zFract="0.49161483"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07846"
                           xFract="0.00887634"
                           y3="8.60401"
                           yFract="0.9733887"
                           z3="5.63039"
                           zFract="0.68044859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5442"
                           xFract="0.17469841"
                           y3="1.36402"
                           yFract="0.15431429"
                           z3="6.81571"
                           zFract="0.82369787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18834"
                           xFract="0.02130728"
                           y3="2.91009"
                           yFract="0.32922425"
                           z3="0.25719"
                           zFract="0.03108214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36221"
                           xFract="0.15410952"
                           y3="4.68172"
                           yFract="0.52965226"
                           z3="1.35504"
                           zFract="0.16376042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80461"
                           xFract="0.99608297"
                           y3="3.01736"
                           yFract="0.34135992"
                           z3="2.69414"
                           zFract="0.32559445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27753"
                           xFract="0.1445295"
                           y3="4.5611"
                           yFract="0.51600628"
                           z3="4.2365"
                           zFract="0.51199303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03947"
                           xFract="0.00446532"
                           y3="2.94763"
                           yFract="0.33347122"
                           z3="5.63677"
                           zFract="0.68121963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20378"
                           xFract="0.13618602"
                           y3="4.62204"
                           yFract="0.52290054"
                           z3="6.98387"
                           zFract="0.84402048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56685"
                           xFract="0.96918471"
                           y3="6.17839"
                           yFract="0.6989735"
                           z3="0.05234"
                           zFract="0.00632544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.84043"
                           xFract="0.20821149"
                           y3="7.03428"
                           yFract="0.79580203"
                           z3="1.33381"
                           zFract="0.16119472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01168"
                           xFract="0.00132138"
                           y3="6.08994"
                           yFract="0.68896698"
                           z3="2.87213"
                           zFract="0.34710505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74954"
                           xFract="0.19792893"
                           y3="7.34544"
                           yFract="0.83100418"
                           z3="4.23006"
                           zFract="0.51121474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.60729"
                           xFract="0.97375977"
                           y3="6.28454"
                           yFract="0.71098246"
                           z3="5.66663"
                           zFract="0.6848283"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6552"
                           xFract="0.18725606"
                           y3="7.24165"
                           yFract="0.81926221"
                           z3="6.97977"
                           zFract="0.84352499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16085"
                           xFract="0.35759322"
                           y3="0.0712"
                           yFract="0.008055"
                           z3="8.0088"
                           zFract="0.96788618"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23688"
                           xFract="0.47932663"
                           y3="1.73009"
                           yFract="0.19572851"
                           z3="1.29822"
                           zFract="0.15689357"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21088"
                           xFract="0.36325322"
                           y3="8.79992"
                           yFract="0.99555239"
                           z3="2.8784"
                           zFract="0.3478628"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34825"
                           xFract="0.49192614"
                           y3="1.7818"
                           yFract="0.20157856"
                           z3="4.0701"
                           zFract="0.49188312"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08747"
                           xFract="0.3492916"
                           y3="8.82869"
                           yFract="0.99880719"
                           z3="5.58485"
                           zFract="0.67494495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32355"
                           xFract="0.48913178"
                           y3="1.75947"
                           yFract="0.19905233"
                           z3="6.86651"
                           zFract="0.82983719"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61953"
                           xFract="0.29635262"
                           y3="3.08665"
                           yFract="0.34919883"
                           z3="8.27194"
                           zFract="0.99968739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20524"
                           xFract="0.47574713"
                           y3="4.07395"
                           yFract="0.46089404"
                           z3="1.29162"
                           zFract="0.15609594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53818"
                           xFract="0.28714933"
                           y3="2.86523"
                           yFract="0.32414915"
                           z3="2.44726"
                           zFract="0.29575831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57378"
                           xFract="0.51744079"
                           y3="4.23901"
                           yFract="0.4795676"
                           z3="4.14504"
                           zFract="0.50093983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.61748"
                           xFract="0.2961207"
                           y3="3.12296"
                           yFract="0.35330665"
                           z3="5.6848"
                           zFract="0.68702419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47256"
                           xFract="0.50598957"
                           y3="4.14541"
                           yFract="0.46897845"
                           z3="6.72607"
                           zFract="0.81286462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.10001"
                           xFract="0.35071027"
                           y3="5.60169"
                           yFract="0.63373029"
                           z3="8.21075"
                           zFract="0.99229241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43474"
                           xFract="0.50171092"
                           y3="7.44092"
                           yFract="0.84180602"
                           z3="1.41095"
                           zFract="0.17051731"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.21122"
                           xFract="0.36329168"
                           y3="5.73503"
                           yFract="0.64881531"
                           z3="2.92073"
                           zFract="0.3529785"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71761"
                           xFract="0.53371257"
                           y3="7.47121"
                           yFract="0.84523279"
                           z3="4.43274"
                           zFract="0.53570919"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0337"
                           xFract="0.34320849"
                           y3="5.74238"
                           yFract="0.64964683"
                           z3="5.62993"
                           zFract="0.680393"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55415"
                           xFract="0.51522001"
                           y3="7.21405"
                           yFract="0.81613977"
                           z3="6.9699"
                           zFract="0.84233217"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75097"
                           xFract="0.65061863"
                           y3="0.05857"
                           yFract="0.00662614"
                           z3="0.06679"
                           zFract="0.00807176"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.55309"
                           xFract="0.85449604"
                           y3="1.38587"
                           yFract="0.15678622"
                           z3="1.31123"
                           zFract="0.15846586"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6040"
                           xFract="0.63399162"
                           y3="0.22943"
                           yFract="0.02595587"
                           z3="2.5529"
                           zFract="0.3085252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49198"
                           xFract="0.84758254"
                           y3="1.16271"
                           yFract="0.13153969"
                           z3="4.1144"
                           zFract="0.4972369"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80624"
                           xFract="0.65687144"
                           y3="0.38726"
                           yFract="0.04381149"
                           z3="5.64948"
                           zFract="0.68275567"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59169"
                           xFract="0.85886293"
                           y3="1.59065"
                           yFract="0.17995339"
                           z3="6.92842"
                           zFract="0.83731919"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95364"
                           xFract="0.67354709"
                           y3="2.93192"
                           yFract="0.33169392"
                           z3="8.2203"
                           zFract="0.99344655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4040"
                           xFract="0.83762919"
                           y3="4.51814"
                           yFract="0.51114613"
                           z3="1.34529"
                           zFract="0.16258211"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18872"
                           xFract="0.70014216"
                           y3="2.77877"
                           yFract="0.31436776"
                           z3="2.72992"
                           zFract="0.32991857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51354"
                           xFract="0.85002167"
                           y3="4.55379"
                           yFract="0.51517929"
                           z3="3.98039"
                           zFract="0.48104141"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.23638"
                           xFract="0.70553403"
                           y3="2.92509"
                           yFract="0.33092123"
                           z3="5.38467"
                           zFract="0.65075263"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36288"
                           xFract="0.8329772"
                           y3="4.65202"
                           yFract="0.52629224"
                           z3="6.95686"
                           zFract="0.84075625"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67021"
                           xFract="0.64148209"
                           y3="5.65193"
                           yFract="0.63941404"
                           z3="0.16131"
                           zFract="0.01949477"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01473"
                           xFract="0.7935903"
                           y3="7.41912"
                           yFract="0.83933975"
                           z3="1.35204"
                           zFract="0.16339787"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69702"
                           xFract="0.64451516"
                           y3="5.82558"
                           yFract="0.65905941"
                           z3="2.67768"
                           zFract="0.32360522"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.10854"
                           xFract="0.80420322"
                           y3="7.52831"
                           yFract="0.85169263"
                           z3="4.04072"
                           zFract="0.48833246"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96568"
                           xFract="0.6749092"
                           y3="5.68436"
                           yFract="0.64308291"
                           z3="5.51239"
                           zFract="0.66618795"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.84031"
                           xFract="0.77385782"
                           y3="7.49459"
                           yFract="0.84787782"
                           z3="6.79236"
                           zFract="0.82087596"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;s2;s16;;s16s18;s19;s6s12s24;s20;s2s4s8s20s22s26;s22;s4s6s10s11s12s24s25;s24s25s28s29;s12s18s25s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31;s23s31s34s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s28s38s39s40s44;s9s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s26s28s32s33s34s44s46s49s50;s17s34s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04228"
                           xFract="0.00478322"
                           y3="8.64354"
                           yFract="0.97786081"
                           z3="0.13469"
                           zFract="0.01627767"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61605"
                           xFract="0.18282694"
                           y3="1.08654"
                           yFract="0.12292242"
                           z3="1.19209"
                           zFract="0.14406746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13277"
                           xFract="0.01502053"
                           y3="8.5652"
                           yFract="0.96899805"
                           z3="2.51407"
                           zFract="0.30383248"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46619"
                           xFract="0.16587298"
                           y3="1.42096"
                           yFract="0.16075602"
                           z3="4.07533"
                           zFract="0.49251518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06417"
                           xFract="0.00725968"
                           y3="8.58387"
                           yFract="0.97111022"
                           z3="5.62247"
                           zFract="0.67949143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55325"
                           xFract="0.17572225"
                           y3="1.35904"
                           yFract="0.15375089"
                           z3="6.81221"
                           zFract="0.82327488"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19557"
                           xFract="0.02212522"
                           y3="2.90328"
                           yFract="0.32845382"
                           z3="0.24764"
                           zFract="0.029928"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37554"
                           xFract="0.15561757"
                           y3="4.67705"
                           yFract="0.52912393"
                           z3="1.35441"
                           zFract="0.16368429"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80573"
                           xFract="0.99620968"
                           y3="3.00835"
                           yFract="0.3403406"
                           z3="2.70509"
                           zFract="0.32691779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27668"
                           xFract="0.14443334"
                           y3="4.57351"
                           yFract="0.51741025"
                           z3="4.23802"
                           zFract="0.51217673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03302"
                           xFract="0.00373562"
                           y3="2.94102"
                           yFract="0.33272342"
                           z3="5.64409"
                           zFract="0.68210427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20222"
                           xFract="0.13600953"
                           y3="4.61652"
                           yFract="0.52227605"
                           z3="6.97958"
                           zFract="0.84350202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57948"
                           xFract="0.97061357"
                           y3="6.18322"
                           yFract="0.69951993"
                           z3="0.04712"
                           zFract="0.00569459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.83206"
                           xFract="0.20726458"
                           y3="7.04239"
                           yFract="0.79671953"
                           z3="1.34232"
                           zFract="0.16222318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02063"
                           xFract="0.00233391"
                           y3="6.08995"
                           yFract="0.68896811"
                           z3="2.86646"
                           zFract="0.34641981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74785"
                           xFract="0.19773773"
                           y3="7.34031"
                           yFract="0.83042381"
                           z3="4.23579"
                           zFract="0.51190723"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.60429"
                           xFract="0.97342038"
                           y3="6.27869"
                           yFract="0.71032064"
                           z3="5.6800"
                           zFract="0.6864441"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65274"
                           xFract="0.18697775"
                           y3="7.22477"
                           yFract="0.81735255"
                           z3="6.98067"
                           zFract="0.84363375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16285"
                           xFract="0.35781949"
                           y3="0.06838"
                           yFract="0.00773596"
                           z3="8.01397"
                           zFract="0.96851099"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23953"
                           xFract="0.47962643"
                           y3="1.72823"
                           yFract="0.19551808"
                           z3="1.29283"
                           zFract="0.15624217"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20382"
                           xFract="0.3624545"
                           y3="8.79683"
                           yFract="0.99520281"
                           z3="2.88858"
                           zFract="0.34909308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33453"
                           xFract="0.49037397"
                           y3="1.79892"
                           yFract="0.20351538"
                           z3="4.0734"
                           zFract="0.49228193"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09895"
                           xFract="0.35059035"
                           y3="8.82674"
                           yFract="0.99858659"
                           z3="5.58273"
                           zFract="0.67468874"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31783"
                           xFract="0.48848466"
                           y3="1.76415"
                           yFract="0.19958178"
                           z3="6.85957"
                           zFract="0.82899848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61514"
                           xFract="0.29585597"
                           y3="3.10587"
                           yFract="0.35137323"
                           z3="0.00887"
                           zFract="0.00107196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20571"
                           xFract="0.47580031"
                           y3="4.0710"
                           yFract="0.4605603"
                           z3="1.29701"
                           zFract="0.15674733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53844"
                           xFract="0.28717875"
                           y3="2.86058"
                           yFract="0.32362308"
                           z3="2.44596"
                           zFract="0.2956012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.59946"
                           xFract="0.52034602"
                           y3="4.23559"
                           yFract="0.47918069"
                           z3="4.1575"
                           zFract="0.50244566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62018"
                           xFract="0.29642616"
                           y3="3.13047"
                           yFract="0.35415627"
                           z3="5.67786"
                           zFract="0.68618547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47678"
                           xFract="0.50646699"
                           y3="4.1618"
                           yFract="0.47083268"
                           z3="6.7282"
                           zFract="0.81312204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.08721"
                           xFract="0.34926218"
                           y3="5.60914"
                           yFract="0.63457312"
                           z3="8.19509"
                           zFract="0.99039985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41785"
                           xFract="0.49980012"
                           y3="7.44146"
                           yFract="0.84186711"
                           z3="1.42083"
                           zFract="0.17171133"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.20498"
                           xFract="0.36258574"
                           y3="5.72227"
                           yFract="0.64737174"
                           z3="2.93583"
                           zFract="0.35480338"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71799"
                           xFract="0.53375556"
                           y3="7.47082"
                           yFract="0.84518867"
                           z3="4.41883"
                           zFract="0.53402813"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03149"
                           xFract="0.34295847"
                           y3="5.73279"
                           yFract="0.64856189"
                           z3="5.63728"
                           zFract="0.68128126"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56247"
                           xFract="0.51616127"
                           y3="7.21277"
                           yFract="0.81599496"
                           z3="6.97061"
                           zFract="0.84241797"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73998"
                           xFract="0.64937531"
                           y3="0.06171"
                           yFract="0.00698137"
                           z3="0.06921"
                           zFract="0.00836422"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.56344"
                           xFract="0.85566695"
                           y3="1.39202"
                           yFract="0.15748198"
                           z3="1.33024"
                           zFract="0.16076327"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61111"
                           xFract="0.63479599"
                           y3="0.23844"
                           yFract="0.02697519"
                           z3="2.54341"
                           zFract="0.30737831"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49714"
                           xFract="0.8481663"
                           y3="1.18563"
                           yFract="0.13413267"
                           z3="4.11235"
                           zFract="0.49698915"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8008"
                           xFract="0.656256"
                           y3="0.37991"
                           yFract="0.04297997"
                           z3="5.64848"
                           zFract="0.68263482"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.60215"
                           xFract="0.86004629"
                           y3="1.58861"
                           yFract="0.1797226"
                           z3="6.92071"
                           zFract="0.83638742"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95106"
                           xFract="0.67325521"
                           y3="2.93947"
                           yFract="0.33254807"
                           z3="8.22121"
                           zFract="0.99355653"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41224"
                           xFract="0.8385614"
                           y3="4.51627"
                           yFract="0.51093457"
                           z3="1.33723"
                           zFract="0.16160804"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18075"
                           xFract="0.69924049"
                           y3="2.78779"
                           yFract="0.31538821"
                           z3="2.72192"
                           zFract="0.32895175"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50333"
                           xFract="0.84886659"
                           y3="4.54191"
                           yFract="0.51383528"
                           z3="3.97752"
                           zFract="0.48069456"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.22864"
                           xFract="0.70465838"
                           y3="2.93306"
                           yFract="0.33182289"
                           z3="5.37944"
                           zFract="0.65012057"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36713"
                           xFract="0.83345801"
                           y3="4.64795"
                           yFract="0.52583179"
                           z3="6.95478"
                           zFract="0.84050487"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67858"
                           xFract="0.64242901"
                           y3="5.66099"
                           yFract="0.64043902"
                           z3="0.15974"
                           zFract="0.01930503"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01277"
                           xFract="0.79336857"
                           y3="7.41573"
                           yFract="0.83895623"
                           z3="1.33928"
                           zFract="0.16185578"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71151"
                           xFract="0.64615444"
                           y3="5.81021"
                           yFract="0.65732057"
                           z3="2.66558"
                           zFract="0.3221429"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.09846"
                           xFract="0.80306284"
                           y3="7.52671"
                           yFract="0.85151162"
                           z3="4.03823"
                           zFract="0.48803154"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96497"
                           xFract="0.67482888"
                           y3="5.68084"
                           yFract="0.64268469"
                           z3="5.51181"
                           zFract="0.66611786"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.84063"
                           xFract="0.77389403"
                           y3="7.49568"
                           yFract="0.84800113"
                           z3="6.79229"
                           zFract="0.8208675"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;;s16;;s16s18;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31;s23s31s34s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s28s38s39s40s44;s9s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s26s28s32s33s34s44s46s49s50;s17s34s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04469"
                           xFract="0.00505587"
                           y3="8.64699"
                           yFract="0.97825111"
                           z3="0.12364"
                           zFract="0.01494224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60118"
                           xFract="0.18114467"
                           y3="1.09228"
                           yFract="0.1235718"
                           z3="1.1991"
                           zFract="0.14491463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13009"
                           xFract="0.01471734"
                           y3="8.56263"
                           yFract="0.9687073"
                           z3="2.52228"
                           zFract="0.30482469"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46673"
                           xFract="0.16593407"
                           y3="1.42091"
                           yFract="0.16075036"
                           z3="4.08331"
                           zFract="0.49347959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04961"
                           xFract="0.00561248"
                           y3="8.56495"
                           yFract="0.96896976"
                           z3="5.61429"
                           zFract="0.67850286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56105"
                           xFract="0.17660468"
                           y3="1.35385"
                           yFract="0.15316373"
                           z3="6.80927"
                           zFract="0.82291958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20219"
                           xFract="0.02287416"
                           y3="2.89644"
                           yFract="0.32768"
                           z3="0.2367"
                           zFract="0.02860587"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38839"
                           xFract="0.15707131"
                           y3="4.67266"
                           yFract="0.52862728"
                           z3="1.35455"
                           zFract="0.16370121"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80756"
                           xFract="0.99641671"
                           y3="2.99854"
                           yFract="0.33923077"
                           z3="2.71664"
                           zFract="0.32831364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27613"
                           xFract="0.14437112"
                           y3="4.58603"
                           yFract="0.51882666"
                           z3="4.23938"
                           zFract="0.51234109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02676"
                           xFract="0.00302741"
                           y3="2.93505"
                           yFract="0.33204802"
                           z3="5.65001"
                           zFract="0.68281972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20006"
                           xFract="0.13576517"
                           y3="4.61161"
                           yFract="0.52172058"
                           z3="6.97512"
                           zFract="0.84296302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.59305"
                           xFract="0.97214877"
                           y3="6.18832"
                           yFract="0.7000969"
                           z3="0.0417"
                           zFract="0.00503956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.82332"
                           xFract="0.2062758"
                           y3="7.05234"
                           yFract="0.7978452"
                           z3="1.3511"
                           zFract="0.16328426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02946"
                           xFract="0.00333287"
                           y3="6.0908"
                           yFract="0.68906427"
                           z3="2.85995"
                           zFract="0.34563306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74549"
                           xFract="0.19747074"
                           y3="7.33481"
                           yFract="0.82980159"
                           z3="4.24125"
                           zFract="0.51256708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.60178"
                           xFract="0.97313641"
                           y3="6.27144"
                           yFract="0.70950043"
                           z3="5.69233"
                           zFract="0.68793421"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65018"
                           xFract="0.18668813"
                           y3="7.20821"
                           yFract="0.81547908"
                           z3="6.9817"
                           zFract="0.84375823"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16501"
                           xFract="0.35806385"
                           y3="0.06433"
                           yFract="0.00727778"
                           z3="8.02035"
                           zFract="0.96928203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24259"
                           xFract="0.47997261"
                           y3="1.7251"
                           yFract="0.19516398"
                           z3="1.28711"
                           zFract="0.15555089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19543"
                           xFract="0.36150533"
                           y3="8.79415"
                           yFract="0.99489961"
                           z3="2.8990"
                           zFract="0.35035237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32016"
                           xFract="0.48874826"
                           y3="1.8159"
                           yFract="0.20543637"
                           z3="4.07719"
                           zFract="0.49273997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11062"
                           xFract="0.3519106"
                           y3="8.82508"
                           yFract="0.99839879"
                           z3="5.57993"
                           zFract="0.67435035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31207"
                           xFract="0.48783302"
                           y3="1.7690"
                           yFract="0.20013048"
                           z3="6.85252"
                           zFract="0.82814646"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61066"
                           xFract="0.29534914"
                           y3="3.12404"
                           yFract="0.35342884"
                           z3="0.01865"
                           zFract="0.00225391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20837"
                           xFract="0.47610124"
                           y3="4.06956"
                           yFract="0.46039739"
                           z3="1.30409"
                           zFract="0.15760297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53842"
                           xFract="0.28717648"
                           y3="2.85666"
                           yFract="0.32317961"
                           z3="2.44699"
                           zFract="0.29572568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62455"
                           xFract="0.5231845"
                           y3="4.2317"
                           yFract="0.47874061"
                           z3="4.16985"
                           zFract="0.50393819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62324"
                           xFract="0.29677234"
                           y3="3.13782"
                           yFract="0.35498779"
                           z3="5.66941"
                           zFract="0.68516427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48166"
                           xFract="0.50701908"
                           y3="4.17885"
                           yFract="0.47276158"
                           z3="6.73098"
                           zFract="0.81345801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.07491"
                           xFract="0.34787066"
                           y3="5.61744"
                           yFract="0.63551212"
                           z3="8.17896"
                           zFract="0.9884505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39987"
                           xFract="0.49776601"
                           y3="7.44041"
                           yFract="0.84174833"
                           z3="1.4298"
                           zFract="0.17279538"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.19812"
                           xFract="0.36180965"
                           y3="5.70987"
                           yFract="0.64596891"
                           z3="2.95095"
                           zFract="0.35663067"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.7173"
                           xFract="0.5336775"
                           y3="7.46964"
                           yFract="0.84505517"
                           z3="4.40384"
                           zFract="0.53221654"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02958"
                           xFract="0.34274239"
                           y3="5.72329"
                           yFract="0.64748714"
                           z3="5.64371"
                           zFract="0.68205835"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56936"
                           xFract="0.51694075"
                           y3="7.21157"
                           yFract="0.8158592"
                           z3="6.97085"
                           zFract="0.84244698"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72881"
                           xFract="0.64811163"
                           y3="0.06699"
                           yFract="0.00757871"
                           z3="0.07072"
                           zFract="0.00854671"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.57301"
                           xFract="0.85674963"
                           y3="1.39778"
                           yFract="0.15813362"
                           z3="1.34948"
                           zFract="0.16308848"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61978"
                           xFract="0.63577685"
                           y3="0.24795"
                           yFract="0.02805107"
                           z3="2.53545"
                           zFract="0.30641632"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50312"
                           xFract="0.84884283"
                           y3="1.20908"
                           yFract="0.13678562"
                           z3="4.10989"
                           zFract="0.49669185"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79512"
                           xFract="0.65561341"
                           y3="0.37285"
                           yFract="0.04218126"
                           z3="5.64703"
                           zFract="0.68245958"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.61201"
                           xFract="0.86116177"
                           y3="1.5849"
                           yFract="0.17930288"
                           z3="6.91415"
                           zFract="0.83559462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94949"
                           xFract="0.67307759"
                           y3="2.94697"
                           yFract="0.33339656"
                           z3="8.22257"
                           zFract="0.99372089"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4208"
                           xFract="0.83952981"
                           y3="4.5140"
                           yFract="0.51067776"
                           z3="1.3296"
                           zFract="0.16068593"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17211"
                           xFract="0.69826303"
                           y3="2.79749"
                           yFract="0.31648559"
                           z3="2.71373"
                           zFract="0.32796196"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49257"
                           xFract="0.84764929"
                           y3="4.52982"
                           yFract="0.51246751"
                           z3="3.97549"
                           zFract="0.48044923"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.22086"
                           xFract="0.70377822"
                           y3="2.94089"
                           yFract="0.33270871"
                           z3="5.37462"
                           zFract="0.64953806"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37223"
                           xFract="0.83403499"
                           y3="4.6418"
                           yFract="0.52513603"
                           z3="6.95343"
                           zFract="0.84034172"/>
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                           id="a49"
                           x3="5.68707"
                           xFract="0.6433895"
                           y3="5.67029"
                           yFract="0.64149114"
                           z3="0.15759"
                           zFract="0.0190452"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01152"
                           xFract="0.79322715"
                           y3="7.41213"
                           yFract="0.83854895"
                           z3="1.32729"
                           zFract="0.16040676"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.72647"
                           xFract="0.6478469"
                           y3="5.79445"
                           yFract="0.65553761"
                           z3="2.6540"
                           zFract="0.32074342"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.0889"
                           xFract="0.8019813"
                           y3="7.52501"
                           yFract="0.85131929"
                           z3="4.03565"
                           zFract="0.48771974"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96356"
                           xFract="0.67466936"
                           y3="5.67788"
                           yFract="0.64234981"
                           z3="5.51017"
                           zFract="0.66591966"/>
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                           id="a54"
                           x3="6.84342"
                           xFract="0.77420966"
                           y3="7.49639"
                           yFract="0.84808145"
                           z3="6.79308"
                           zFract="0.82096297"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;;s16;;s16s18s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31;s23s31s34s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s28s38s39s40s44;s9s17s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s26s28s32s33s34s44s46s49s50;s17s34s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04655"
                           xFract="0.00526629"
                           y3="8.64974"
                           yFract="0.97856222"
                           z3="0.11037"
                           zFract="0.01333853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58658"
                           xFract="0.17949294"
                           y3="1.09861"
                           yFract="0.12428793"
                           z3="1.20698"
                           zFract="0.14586695"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12731"
                           xFract="0.01440283"
                           y3="8.55992"
                           yFract="0.96840071"
                           z3="2.53215"
                           zFract="0.3060175"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46692"
                           xFract="0.16595557"
                           y3="1.42034"
                           yFract="0.16068588"
                           z3="4.09186"
                           zFract="0.49451288"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03486"
                           xFract="0.00394378"
                           y3="8.54741"
                           yFract="0.96698543"
                           z3="5.60585"
                           zFract="0.67748286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56761"
                           xFract="0.17734683"
                           y3="1.34848"
                           yFract="0.15255621"
                           z3="6.80684"
                           zFract="0.82262591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20812"
                           xFract="0.02354503"
                           y3="2.88964"
                           yFract="0.3269107"
                           z3="0.22448"
                           zFract="0.02712904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40062"
                           xFract="0.15845492"
                           y3="4.66867"
                           yFract="0.52817589"
                           z3="1.35553"
                           zFract="0.16381964"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81015"
                           xFract="0.99670973"
                           y3="2.98806"
                           yFract="0.33804515"
                           z3="2.72869"
                           zFract="0.32976992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2758"
                           xFract="0.14433378"
                           y3="4.59856"
                           yFract="0.5202442"
                           z3="4.2406"
                           zFract="0.51248853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02084"
                           xFract="0.00235767"
                           y3="2.92986"
                           yFract="0.33146087"
                           z3="5.65438"
                           zFract="0.68334785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.19725"
                           xFract="0.13544726"
                           y3="4.60726"
                           yFract="0.52122845"
                           z3="6.97045"
                           zFract="0.84239864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6075"
                           xFract="0.97378353"
                           y3="6.19358"
                           yFract="0.70069198"
                           z3="0.03613"
                           zFract="0.00436641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81429"
                           xFract="0.20525422"
                           y3="7.06403"
                           yFract="0.79916771"
                           z3="1.36011"
                           zFract="0.16437315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0380"
                           xFract="0.00429902"
                           y3="6.0924"
                           yFract="0.68924528"
                           z3="2.85266"
                           zFract="0.34475205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74247"
                           xFract="0.19712908"
                           y3="7.32895"
                           yFract="0.82913864"
                           z3="4.24647"
                           zFract="0.51319793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59973"
                           xFract="0.97290449"
                           y3="6.26272"
                           yFract="0.70851392"
                           z3="5.70351"
                           zFract="0.68928535"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64754"
                           xFract="0.18638946"
                           y3="7.19217"
                           yFract="0.81366444"
                           z3="6.98278"
                           zFract="0.84388875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16723"
                           xFract="0.35831501"
                           y3="0.0591"
                           yFract="0.0066861"
                           z3="8.02791"
                           zFract="0.97019568"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24593"
                           xFract="0.48035047"
                           y3="1.72077"
                           yFract="0.19467412"
                           z3="1.28107"
                           zFract="0.15482094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18578"
                           xFract="0.3604136"
                           y3="8.79199"
                           yFract="0.99465525"
                           z3="2.90963"
                           zFract="0.35163703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30518"
                           xFract="0.48705354"
                           y3="1.83258"
                           yFract="0.20732341"
                           z3="4.08138"
                           zFract="0.49324634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12244"
                           xFract="0.35324782"
                           y3="8.82367"
                           yFract="0.99823927"
                           z3="5.57652"
                           zFract="0.67393825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30628"
                           xFract="0.48717799"
                           y3="1.77407"
                           yFract="0.20070405"
                           z3="6.84541"
                           zFract="0.8272872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.6062"
                           xFract="0.29484457"
                           y3="3.14097"
                           yFract="0.35534416"
                           z3="0.0266"
                           zFract="0.00321469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21319"
                           xFract="0.47664653"
                           y3="4.06981"
                           yFract="0.46042567"
                           z3="1.31281"
                           zFract="0.15865681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53814"
                           xFract="0.28714481"
                           y3="2.85345"
                           yFract="0.32281645"
                           z3="2.45042"
                           zFract="0.2961402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64885"
                           xFract="0.52593361"
                           y3="4.22752"
                           yFract="0.47826771"
                           z3="4.18191"
                           zFract="0.50539568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.62666"
                           xFract="0.29715925"
                           y3="3.14499"
                           yFract="0.35579895"
                           z3="5.65953"
                           zFract="0.68397024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48717"
                           xFract="0.50764243"
                           y3="4.19639"
                           yFract="0.47474592"
                           z3="6.73448"
                           zFract="0.81388099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.06324"
                           xFract="0.34655041"
                           y3="5.62653"
                           yFract="0.63654049"
                           z3="8.16264"
                           zFract="0.98647818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3810"
                           xFract="0.49563121"
                           y3="7.43775"
                           yFract="0.84144739"
                           z3="1.43791"
                           zFract="0.1737755"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.19073"
                           xFract="0.36097361"
                           y3="5.69783"
                           yFract="0.6446068"
                           z3="2.96606"
                           zFract="0.35845676"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71552"
                           xFract="0.53347612"
                           y3="7.46758"
                           yFract="0.84482212"
                           z3="4.38777"
                           zFract="0.53027444"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02801"
                           xFract="0.34256477"
                           y3="5.71398"
                           yFract="0.64643388"
                           z3="5.6491"
                           zFract="0.68270975"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57476"
                           xFract="0.51755166"
                           y3="7.21044"
                           yFract="0.81573136"
                           z3="6.97054"
                           zFract="0.84240951"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71753"
                           xFract="0.6468355"
                           y3="0.07436"
                           yFract="0.00841249"
                           z3="0.07132"
                           zFract="0.00861922"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58181"
                           xFract="0.85774519"
                           y3="1.40308"
                           yFract="0.15873322"
                           z3="1.36879"
                           zFract="0.16542215"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.62988"
                           xFract="0.63691948"
                           y3="0.25788"
                           yFract="0.02917448"
                           z3="2.52909"
                           zFract="0.30564769"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50983"
                           xFract="0.84960195"
                           y3="1.23292"
                           yFract="0.13948268"
                           z3="4.10709"
                           zFract="0.49635347"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78923"
                           xFract="0.65494706"
                           y3="0.36617"
                           yFract="0.04142554"
                           z3="5.64508"
                           zFract="0.68222392"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.62107"
                           xFract="0.86218675"
                           y3="1.57941"
                           yFract="0.17868178"
                           z3="6.90881"
                           zFract="0.83494927"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94894"
                           xFract="0.67301537"
                           y3="2.95433"
                           yFract="0.33422921"
                           z3="8.22435"
                           zFract="0.99393601"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42976"
                           xFract="0.84054347"
                           y3="4.51131"
                           yFract="0.51037344"
                           z3="1.32239"
                           zFract="0.15981458"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16277"
                           xFract="0.69720638"
                           y3="2.80786"
                           yFract="0.31765877"
                           z3="2.70532"
                           zFract="0.32694559"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48144"
                           xFract="0.84639013"
                           y3="4.51767"
                           yFract="0.51109296"
                           z3="3.97425"
                           zFract="0.48029938"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.21314"
                           xFract="0.70290484"
                           y3="2.94839"
                           yFract="0.3335572"
                           z3="5.37041"
                           zFract="0.64902927"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37811"
                           xFract="0.8347002"
                           y3="4.63357"
                           yFract="0.52420496"
                           z3="6.95284"
                           zFract="0.84027042"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.6956"
                           xFract="0.64435451"
                           y3="5.67973"
                           yFract="0.64255911"
                           z3="0.15487"
                           zFract="0.01871648"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0110"
                           xFract="0.79316832"
                           y3="7.4084"
                           yFract="0.83812697"
                           z3="1.3161"
                           zFract="0.15905441"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74177"
                           xFract="0.64957782"
                           y3="5.77838"
                           yFract="0.65371958"
                           z3="2.64295"
                           zFract="0.319408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.07994"
                           xFract="0.80096764"
                           y3="7.52323"
                           yFract="0.85111792"
                           z3="4.03295"
                           zFract="0.48739344"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96156"
                           xFract="0.6744431"
                           y3="5.67562"
                           yFract="0.64209414"
                           z3="5.50753"
                           zFract="0.66560061"/>
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                           id="a54"
                           x3="6.84866"
                           xFract="0.77480248"
                           y3="7.49675"
                           yFract="0.84812218"
                           z3="6.79477"
                           zFract="0.82116721"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;;s16;;s16s18s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s33;s23s31s34s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s28s38s39s40s44;s9s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s26s28s32s33s34s44s46s49s50;s17s34s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04783"
                           xFract="0.0054111"
                           y3="8.65185"
                           yFract="0.97880093"
                           z3="0.09502"
                           zFract="0.01148344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57232"
                           xFract="0.17787968"
                           y3="1.1055"
                           yFract="0.12506741"
                           z3="1.2157"
                           zFract="0.14692079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12438"
                           xFract="0.01407136"
                           y3="8.55708"
                           yFract="0.96807942"
                           z3="2.54359"
                           zFract="0.30740006"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46677"
                           xFract="0.1659386"
                           y3="1.41923"
                           yFract="0.1605603"
                           z3="4.10099"
                           zFract="0.49561626"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01997"
                           xFract="0.00225925"
                           y3="8.53141"
                           yFract="0.96517532"
                           z3="5.59716"
                           zFract="0.67643265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57298"
                           xFract="0.17795434"
                           y3="1.34296"
                           yFract="0.15193173"
                           z3="6.80489"
                           zFract="0.82239024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21329"
                           xFract="0.02412992"
                           y3="2.8829"
                           yFract="0.32614819"
                           z3="0.21105"
                           zFract="0.02550599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4121"
                           xFract="0.15975367"
                           y3="4.66518"
                           yFract="0.52778106"
                           z3="1.35743"
                           zFract="0.16404926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81359"
                           xFract="0.9970989"
                           y3="2.97705"
                           yFract="0.33679957"
                           z3="2.74116"
                           zFract="0.33127695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27559"
                           xFract="0.14431002"
                           y3="4.61102"
                           yFract="0.52165383"
                           z3="4.24174"
                           zFract="0.5126263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01539"
                           xFract="0.0017411"
                           y3="2.92558"
                           yFract="0.33097666"
                           z3="5.6571"
                           zFract="0.68367657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.19377"
                           xFract="0.13505357"
                           y3="4.60344"
                           yFract="0.52079629"
                           z3="6.96557"
                           zFract="0.84180888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.62273"
                           xFract="0.97550653"
                           y3="6.19893"
                           yFract="0.70129723"
                           z3="0.03047"
                           zFract="0.00368239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.80507"
                           xFract="0.20421115"
                           y3="7.07736"
                           yFract="0.80067576"
                           z3="1.36932"
                           zFract="0.1654862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04608"
                           xFract="0.00521312"
                           y3="6.09463"
                           yFract="0.68949757"
                           z3="2.84465"
                           zFract="0.34378401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73881"
                           xFract="0.19671502"
                           y3="7.32273"
                           yFract="0.82843495"
                           z3="4.25151"
                           zFract="0.51380703"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59813"
                           xFract="0.97272348"
                           y3="6.25248"
                           yFract="0.70735545"
                           z3="5.71342"
                           zFract="0.690483"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64481"
                           xFract="0.18608061"
                           y3="7.1769"
                           yFract="0.81193692"
                           z3="6.98383"
                           zFract="0.84401565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16941"
                           xFract="0.35856163"
                           y3="0.05273"
                           yFract="0.00596545"
                           z3="8.0366"
                           zFract="0.97124589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24944"
                           xFract="0.48074757"
                           y3="1.71534"
                           yFract="0.19405981"
                           z3="1.27472"
                           zFract="0.15405352"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17493"
                           xFract="0.35918612"
                           y3="8.79044"
                           yFract="0.99447989"
                           z3="2.92042"
                           zFract="0.35294103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28962"
                           xFract="0.48529321"
                           y3="1.84883"
                           yFract="0.2091618"
                           z3="4.08592"
                           zFract="0.49379501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13436"
                           xFract="0.35459636"
                           y3="8.82249"
                           yFract="0.99810577"
                           z3="5.57255"
                           zFract="0.67345846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30046"
                           xFract="0.48651956"
                           y3="1.7794"
                           yFract="0.20130705"
                           z3="6.83831"
                           zFract="0.82642914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60193"
                           xFract="0.2943615"
                           y3="3.15648"
                           yFract="0.35709884"
                           z3="0.03257"
                           zFract="0.00393618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22012"
                           xFract="0.47743054"
                           y3="4.07184"
                           yFract="0.46065533"
                           z3="1.32307"
                           zFract="0.15989676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53769"
                           xFract="0.2870939"
                           y3="2.85095"
                           yFract="0.32253362"
                           z3="2.45625"
                           zFract="0.29684477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6721"
                           xFract="0.52856393"
                           y3="4.22325"
                           yFract="0.47778464"
                           z3="4.19347"
                           zFract="0.50679273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.63042"
                           xFract="0.29758463"
                           y3="3.15194"
                           yFract="0.35658522"
                           z3="5.64829"
                           zFract="0.68261185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49329"
                           xFract="0.5083348"
                           y3="4.21423"
                           yFract="0.47676419"
                           z3="6.73878"
                           zFract="0.81440066"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.05234"
                           xFract="0.34531727"
                           y3="5.63635"
                           yFract="0.63765144"
                           z3="8.14638"
                           zFract="0.98451311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36142"
                           xFract="0.49341609"
                           y3="7.43348"
                           yFract="0.84096432"
                           z3="1.44523"
                           zFract="0.17466014"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.18292"
                           xFract="0.36009005"
                           y3="5.68614"
                           yFract="0.64328428"
                           z3="2.98112"
                           zFract="0.3602768"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71265"
                           xFract="0.53315143"
                           y3="7.46458"
                           yFract="0.84448273"
                           z3="4.37063"
                           zFract="0.52820302"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02678"
                           xFract="0.34242562"
                           y3="5.70495"
                           yFract="0.6454123"
                           z3="5.65334"
                           zFract="0.68322216"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57861"
                           xFract="0.51798722"
                           y3="7.20943"
                           yFract="0.8156171"
                           z3="6.96964"
                           zFract="0.84230075"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70623"
                           xFract="0.64555711"
                           y3="0.0837"
                           yFract="0.00946915"
                           z3="0.07099"
                           zFract="0.00857934"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58985"
                           xFract="0.85865477"
                           y3="1.40786"
                           yFract="0.15927399"
                           z3="1.3880"
                           zFract="0.16774373"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.64129"
                           xFract="0.63821032"
                           y3="0.26813"
                           yFract="0.03033408"
                           z3="2.52436"
                           zFract="0.30507606"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51719"
                           xFract="0.8504346"
                           y3="1.25702"
                           yFract="0.14220916"
                           z3="4.10402"
                           zFract="0.49598245"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7832"
                           xFract="0.65426487"
                           y3="0.35995"
                           yFract="0.04072186"
                           z3="5.64257"
                           zFract="0.68192058"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.62913"
                           xFract="0.86309859"
                           y3="1.57207"
                           yFract="0.17785139"
                           z3="6.90478"
                           zFract="0.83446223"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94944"
                           xFract="0.67307194"
                           y3="2.96147"
                           yFract="0.33503697"
                           z3="8.22648"
                           zFract="0.99419342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43921"
                           xFract="0.84161257"
                           y3="4.50819"
                           yFract="0.51002047"
                           z3="1.31559"
                           zFract="0.15899278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.15273"
                           xFract="0.69607054"
                           y3="2.81883"
                           yFract="0.31889982"
                           z3="2.69668"
                           zFract="0.32590142"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47011"
                           xFract="0.84510835"
                           y3="4.50559"
                           yFract="0.50972632"
                           z3="3.97373"
                           zFract="0.48023653"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20562"
                           xFract="0.70205409"
                           y3="2.95535"
                           yFract="0.3343446"
                           z3="5.36701"
                           zFract="0.64861837"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38471"
                           xFract="0.83544687"
                           y3="4.6233"
                           yFract="0.52304309"
                           z3="6.95302"
                           zFract="0.84029217"/>
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                           id="a49"
                           x3="5.70411"
                           xFract="0.64531727"
                           y3="5.68925"
                           yFract="0.64363613"
                           z3="0.15158"
                           zFract="0.01831887"/>
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                           id="a50"
                           x3="7.01119"
                           xFract="0.79318982"
                           y3="7.40464"
                           yFract="0.83770159"
                           z3="1.30571"
                           zFract="0.15779875"/>
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                           id="a51"
                           x3="5.75727"
                           xFract="0.65133136"
                           y3="5.76208"
                           yFract="0.65187553"
                           z3="2.63245"
                           zFract="0.31813904"/>
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                           id="a52"
                           x3="7.07165"
                           xFract="0.80002978"
                           y3="7.52138"
                           yFract="0.85090862"
                           z3="4.03012"
                           zFract="0.48705142"/>
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                           id="a53"
                           x3="5.95914"
                           xFract="0.67416932"
                           y3="5.67423"
                           yFract="0.64193688"
                           z3="5.50401"
                           zFract="0.66517521"/>
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                           id="a54"
                           x3="6.8563"
                           xFract="0.7756668"
                           y3="7.4968"
                           yFract="0.84812784"
                           z3="6.79741"
                           zFract="0.82148626"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s5s15;;s5s12;s6;;s14s16;;s16s18s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s33;s23s31s34s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s13;s9s20s22s26s28s38s39s40s44;s9s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s32s49;s26s28s32s33s34s44s46s49s50;s17s34s51;s28s30s34s36s46s48s52;s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04852"
                           xFract="0.00548916"
                           y3="8.65336"
                           yFract="0.97897176"
                           z3="0.07775"
                           zFract="0.00939631"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55847"
                           xFract="0.1763128"
                           y3="1.11286"
                           yFract="0.12590006"
                           z3="1.2252"
                           zFract="0.14806889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12129"
                           xFract="0.01372178"
                           y3="8.55415"
                           yFract="0.96774794"
                           z3="2.55652"
                           zFract="0.30896269"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46626"
                           xFract="0.1658809"
                           y3="1.41757"
                           yFract="0.1603725"
                           z3="4.11071"
                           zFract="0.49679095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00503"
                           xFract="0.00056905"
                           y3="8.51707"
                           yFract="0.963553"
                           z3="5.58823"
                           zFract="0.67535343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57718"
                           xFract="0.1784295"
                           y3="1.33731"
                           yFract="0.15129253"
                           z3="6.80338"
                           zFract="0.82220775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21762"
                           xFract="0.02461978"
                           y3="2.87626"
                           yFract="0.32539699"
                           z3="0.19652"
                           zFract="0.02375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42271"
                           xFract="0.160954"
                           y3="4.6623"
                           yFract="0.52745524"
                           z3="1.36031"
                           zFract="0.16439732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81792"
                           xFract="0.99758876"
                           y3="2.96569"
                           yFract="0.33551439"
                           z3="2.75397"
                           zFract="0.33282508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2754"
                           xFract="0.14428853"
                           y3="4.62331"
                           yFract="0.52304422"
                           z3="4.24283"
                           zFract="0.51275803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01055"
                           xFract="0.00119354"
                           y3="2.92229"
                           yFract="0.33060446"
                           z3="5.65808"
                           zFract="0.683795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18961"
                           xFract="0.13458294"
                           y3="4.60011"
                           yFract="0.52041956"
                           z3="6.96046"
                           zFract="0.84119132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.63861"
                           xFract="0.97730307"
                           y3="6.20427"
                           yFract="0.70190136"
                           z3="0.02482"
                           zFract="0.00299957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.79577"
                           xFract="0.20315902"
                           y3="7.09221"
                           yFract="0.80235577"
                           z3="1.37867"
                           zFract="0.16661618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05354"
                           xFract="0.00605709"
                           y3="6.09741"
                           yFract="0.68981207"
                           z3="2.83598"
                           zFract="0.34273622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73453"
                           xFract="0.19623082"
                           y3="7.31616"
                           yFract="0.82769168"
                           z3="4.25641"
                           zFract="0.51439921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59693"
                           xFract="0.97258772"
                           y3="6.2407"
                           yFract="0.70602276"
                           z3="5.72195"
                           zFract="0.69151387"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64202"
                           xFract="0.18576498"
                           y3="7.16263"
                           yFract="0.81032252"
                           z3="6.98475"
                           zFract="0.84412683"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17143"
                           xFract="0.35879016"
                           y3="0.04527"
                           yFract="0.00512148"
                           z3="8.04633"
                           zFract="0.97242178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.25298"
                           xFract="0.48114805"
                           y3="1.70895"
                           yFract="0.1933369"
                           z3="1.26811"
                           zFract="0.15325469"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16298"
                           xFract="0.35783419"
                           y3="8.78959"
                           yFract="0.99438373"
                           z3="2.93132"
                           zFract="0.35425833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27353"
                           xFract="0.48347292"
                           y3="1.86451"
                           yFract="0.21093571"
                           z3="4.09075"
                           zFract="0.49437873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1463"
                           xFract="0.35594715"
                           y3="8.82148"
                           yFract="0.99799151"
                           z3="5.56809"
                           zFract="0.67291946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29461"
                           xFract="0.48585774"
                           y3="1.78504"
                           yFract="0.20194511"
                           z3="6.83129"
                           zFract="0.82558076"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59803"
                           xFract="0.29392028"
                           y3="3.1704"
                           yFract="0.35867363"
                           z3="0.03649"
                           zFract="0.00440992"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22904"
                           xFract="0.47843967"
                           y3="4.07571"
                           yFract="0.46109315"
                           z3="1.33476"
                           zFract="0.16130953"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53712"
                           xFract="0.28702941"
                           y3="2.84913"
                           yFract="0.32232772"
                           z3="2.46444"
                           zFract="0.29783456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.69402"
                           xFract="0.53104378"
                           y3="4.21908"
                           yFract="0.47731288"
                           z3="4.20429"
                           zFract="0.50810036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6345"
                           xFract="0.2980462"
                           y3="3.15866"
                           yFract="0.35734546"
                           z3="5.63578"
                           zFract="0.68109999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49998"
                           xFract="0.50909165"
                           y3="4.23217"
                           yFract="0.47879378"
                           z3="6.74395"
                           zFract="0.81502547"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04234"
                           xFract="0.34418595"
                           y3="5.64679"
                           yFract="0.63883254"
                           z3="8.1305"
                           zFract="0.98259397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34136"
                           xFract="0.49114666"
                           y3="7.42764"
                           yFract="0.84030363"
                           z3="1.45183"
                           zFract="0.17545777"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.17481"
                           xFract="0.35917255"
                           y3="5.67481"
                           yFract="0.6420025"
                           z3="2.9961"
                           zFract="0.36208718"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.70869"
                           xFract="0.53270343"
                           y3="7.4606"
                           yFract="0.84403246"
                           z3="4.35243"
                           zFract="0.5260035"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02593"
                           xFract="0.34232946"
                           y3="5.69629"
                           yFract="0.64443257"
                           z3="5.6563"
                           zFract="0.68357989"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58092"
                           xFract="0.51824856"
                           y3="7.20855"
                           yFract="0.81551754"
                           z3="6.96809"
                           zFract="0.84211342"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69501"
                           xFract="0.64428777"
                           y3="0.09488"
                           yFract="0.01073396"
                           z3="0.06974"
                           zFract="0.00842828"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59716"
                           xFract="0.85948176"
                           y3="1.41207"
                           yFract="0.15975028"
                           z3="1.40696"
                           zFract="0.1700351"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.65384"
                           xFract="0.63963012"
                           y3="0.27858"
                           yFract="0.03151631"
                           z3="2.52128"
                           zFract="0.30470383"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52511"
                           xFract="0.8513306"
                           y3="1.28122"
                           yFract="0.14494696"
                           z3="4.10077"
                           zFract="0.49558968"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77708"
                           xFract="0.65357251"
                           y3="0.35423"
                           yFract="0.04007474"
                           z3="5.63947"
                           zFract="0.68154593"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.63604"
                           xFract="0.86388034"
                           y3="1.56281"
                           yFract="0.17680379"
                           z3="6.90208"
                           zFract="0.83413593"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95096"
                           xFract="0.6732439"
                           y3="2.96832"
                           yFract="0.33581192"
                           z3="8.22895"
                           zFract="0.99449193"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44923"
                           xFract="0.84274615"
                           y3="4.50463"
                           yFract="0.50961772"
                           z3="1.30917"
                           zFract="0.1582169"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14198"
                           xFract="0.69485437"
                           y3="2.83034"
                           yFract="0.32020197"
                           z3="2.68779"
                           zFract="0.32482704"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45877"
                           xFract="0.84382543"
                           y3="4.49369"
                           yFract="0.50838005"
                           z3="3.97387"
                           zFract="0.48025345"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.19847"
                           xFract="0.70124519"
                           y3="2.96152"
                           yFract="0.33504263"
                           z3="5.36465"
                           zFract="0.64833316"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39195"
                           xFract="0.83626595"
                           y3="4.61103"
                           yFract="0.52165496"
                           z3="6.9540"
                           zFract="0.84041061"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.71257"
                           xFract="0.64627436"
                           y3="5.69877"
                           yFract="0.64471314"
                           z3="0.14774"
                           zFract="0.0178548"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01211"
                           xFract="0.7932939"
                           y3="7.40095"
                           yFract="0.83728414"
                           z3="1.29614"
                           zFract="0.15664219"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77285"
                           xFract="0.65309396"
                           y3="5.74565"
                           yFract="0.65001677"
                           z3="2.62251"
                           zFract="0.31693777"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.06409"
                           xFract="0.7991745"
                           y3="7.51946"
                           yFract="0.85069141"
                           z3="4.02713"
                           zFract="0.48669007"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95646"
                           xFract="0.67386612"
                           y3="5.67386"
                           yFract="0.64189502"
                           z3="5.49972"
                           zFract="0.66465675"/>
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                           id="a54"
                           x3="6.86623"
                           xFract="0.7767902"
                           y3="7.49659"
                           yFract="0.84810408"
                           z3="6.80104"
                           zFract="0.82192496"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.04862"
                           xFract="0.00550048"
                           y3="8.65434"
                           yFract="0.97908263"
                           z3="0.05875"
                           zFract="0.0071001"/>
                     <atom elementType="Cu"
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                           x3="1.54507"
                           xFract="0.17479683"
                           y3="1.12062"
                           yFract="0.12677796"
                           z3="1.23543"
                           zFract="0.14930522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11798"
                           xFract="0.01334731"
                           y3="8.55117"
                           yFract="0.96741081"
                           z3="2.57085"
                           zFract="0.31069451"/>
                     <atom elementType="Cu"
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                           x3="1.46541"
                           xFract="0.16578474"
                           y3="1.41532"
                           yFract="0.16011796"
                           z3="4.12105"
                           zFract="0.49804057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82936"
                           xFract="0.99888299"
                           y3="8.50449"
                           yFract="0.9621298"
                           z3="5.57906"
                           zFract="0.67424521"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58029"
                           xFract="0.17878134"
                           y3="1.33157"
                           yFract="0.15064315"
                           z3="6.80228"
                           zFract="0.82207482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22106"
                           xFract="0.02500896"
                           y3="2.86978"
                           yFract="0.3246639"
                           z3="0.18099"
                           zFract="0.02187315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43232"
                           xFract="0.1620412"
                           y3="4.66014"
                           yFract="0.52721087"
                           z3="1.36419"
                           zFract="0.16486623"/>
                     <atom elementType="Cu"
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                           x3="8.82323"
                           xFract="0.99818949"
                           y3="2.95415"
                           yFract="0.33420884"
                           z3="2.76703"
                           zFract="0.33440342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27511"
                           xFract="0.14425572"
                           y3="4.63536"
                           yFract="0.52440746"
                           z3="4.2439"
                           zFract="0.51288734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0064"
                           xFract="0.00072404"
                           y3="2.92007"
                           yFract="0.3303533"
                           z3="5.65725"
                           zFract="0.6836947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18479"
                           xFract="0.13403764"
                           y3="4.59721"
                           yFract="0.52009148"
                           z3="6.95511"
                           zFract="0.84054475"/>
                     <atom elementType="Cu"
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                           x3="8.6550"
                           xFract="0.9791573"
                           y3="6.20948"
                           yFract="0.70249078"
                           z3="0.01927"
                           zFract="0.00232883"/>
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                           xFract="0.20210915"
                           y3="7.10848"
                           yFract="0.80419643"
                           z3="1.38811"
                           zFract="0.16775703"/>
                     <atom elementType="Cu"
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                           x3="0.06022"
                           xFract="0.00681281"
                           y3="6.10061"
                           yFract="0.6901741"
                           z3="2.82671"
                           zFract="0.34161591"/>
                     <atom elementType="Cu"
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                           xFract="0.19567873"
                           y3="7.30924"
                           yFract="0.8269088"
                           z3="4.26121"
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                           y3="6.22738"
                           yFract="0.70451584"
                           z3="5.72898"
                           zFract="0.69236347"/>
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                           x3="1.63914"
                           xFract="0.18543916"
                           y3="7.14963"
                           yFract="0.80885181"
                           z3="6.9854"
                           zFract="0.84420539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17317"
                           xFract="0.35898701"
                           y3="0.03681"
                           yFract="0.00416439"
                           z3="8.05702"
                           zFract="0.9737137"/>
                     <atom elementType="Cu"
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                           x3="4.25638"
                           xFract="0.4815327"
                           y3="1.70177"
                           yFract="0.19252461"
                           z3="1.26129"
                           zFract="0.15243047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15004"
                           xFract="0.35637027"
                           y3="8.78951"
                           yFract="0.99437468"
                           z3="2.94226"
                           zFract="0.35558046"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25699"
                           xFract="0.48160171"
                           y3="1.87944"
                           yFract="0.21262477"
                           z3="4.09582"
                           zFract="0.49499145"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15822"
                           xFract="0.35729569"
                           y3="8.82062"
                           yFract="0.99789422"
                           z3="5.5632"
                           zFract="0.67232849"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.48519365"
                           y3="1.7910"
                           yFract="0.20261938"
                           z3="6.82443"
                           zFract="0.82475171"/>
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                           xFract="0.29354355"
                           y3="3.18259"
                           yFract="0.36005271"
                           z3="0.03835"
                           zFract="0.00463471"/>
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                           x3="4.23979"
                           xFract="0.47965584"
                           y3="4.08138"
                           yFract="0.46173461"
                           z3="1.34776"
                           zFract="0.16288062"/>
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                           xFract="0.28696266"
                           y3="2.84801"
                           yFract="0.32220101"
                           z3="2.47492"
                           zFract="0.2991011"/>
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                           xFract="0.5333381"
                           y3="4.21523"
                           yFract="0.47687732"
                           z3="4.21413"
                           zFract="0.50928955"/>
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                           xFract="0.29854399"
                           y3="3.16512"
                           yFract="0.3580763"
                           z3="5.62213"
                           zFract="0.67945034"/>
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                           xFract="0.50990847"
                           y3="4.25004"
                           yFract="0.48081545"
                           z3="6.75007"
                           zFract="0.81576509"/>
                     <atom elementType="Cu"
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                           xFract="0.34317003"
                           y3="5.65774"
                           yFract="0.64007134"
                           z3="8.11529"
                           zFract="0.9807558"/>
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                           xFract="0.48885008"
                           y3="7.4203"
                           yFract="0.83947324"
                           z3="1.45778"
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                           yFract="0.64076031"
                           z3="3.01093"
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s15;s5;s12;s6;;s14s16;;s16s18s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s33;s23s31s34s35;s20;s9;s20s22s37s38;s9s38s39;s22s24s40;s41;s24s30s42;s9s13;s20s22s26s28s38s39s40s44;s9s44s45;s22s24s28s30s40s41s42s45s46;s17s43s47;s26s32s44;s13s49;s26s28s32s33s34s44s46s49s50;s5s17s34s51;s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04815"
                           xFract="0.0054473"
                           y3="8.65489"
                           yFract="0.97914485"
                           z3="0.03822"
                           zFract="0.004619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53213"
                           xFract="0.1733329"
                           y3="1.12869"
                           yFract="0.12769094"
                           z3="1.24631"
                           zFract="0.1506201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11445"
                           xFract="0.01294796"
                           y3="8.54819"
                           yFract="0.96707367"
                           z3="2.5865"
                           zFract="0.31258586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46421"
                           xFract="0.16564898"
                           y3="1.41248"
                           yFract="0.15979666"
                           z3="4.13202"
                           zFract="0.49936633"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81455"
                           xFract="0.99720751"
                           y3="8.49376"
                           yFract="0.9609159"
                           z3="5.56963"
                           zFract="0.67310557"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58235"
                           xFract="0.17901439"
                           y3="1.32577"
                           yFract="0.14998699"
                           z3="6.80154"
                           zFract="0.82198539"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22355"
                           xFract="0.02529065"
                           y3="2.86347"
                           yFract="0.32395003"
                           z3="0.16457"
                           zFract="0.01988875"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44084"
                           xFract="0.16300508"
                           y3="4.65878"
                           yFract="0.52705701"
                           z3="1.36909"
                           zFract="0.16545841"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82956"
                           xFract="0.99890562"
                           y3="2.94263"
                           yFract="0.33290556"
                           z3="2.78023"
                           zFract="0.33599867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27462"
                           xFract="0.14420029"
                           y3="4.64707"
                           yFract="0.52573224"
                           z3="4.24496"
                           zFract="0.51301545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00298"
                           xFract="0.00033713"
                           y3="2.91894"
                           yFract="0.33022547"
                           z3="5.65461"
                           zFract="0.68337564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.17935"
                           xFract="0.1334222"
                           y3="4.59469"
                           yFract="0.51980638"
                           z3="6.94952"
                           zFract="0.83986919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67177"
                           xFract="0.98105452"
                           y3="6.21445"
                           yFract="0.70305304"
                           z3="0.01393"
                           zFract="0.00168348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.77732"
                           xFract="0.20107173"
                           y3="7.12605"
                           yFract="0.80618416"
                           z3="1.39756"
                           zFract="0.16889909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06596"
                           xFract="0.00746219"
                           y3="6.10413"
                           yFract="0.69057232"
                           z3="2.81693"
                           zFract="0.34043397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7242"
                           xFract="0.19506216"
                           y3="7.30203"
                           yFract="0.82609312"
                           z3="4.26596"
                           zFract="0.51555336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59562"
                           xFract="0.97243952"
                           y3="6.21258"
                           yFract="0.70284148"
                           z3="5.73438"
                           zFract="0.69301607"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63618"
                           xFract="0.18510429"
                           y3="7.13813"
                           yFract="0.80755079"
                           z3="6.98562"
                           zFract="0.84423197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17451"
                           xFract="0.35913861"
                           y3="0.02743"
                           yFract="0.00310321"
                           z3="8.06855"
                           zFract="0.97510713"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.2595"
                           xFract="0.48188567"
                           y3="1.6940"
                           yFract="0.19164558"
                           z3="1.25432"
                           zFract="0.15158813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13621"
                           xFract="0.35480565"
                           y3="8.79028"
                           yFract="0.99446179"
                           z3="2.95315"
                           zFract="0.35689655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24007"
                           xFract="0.47968752"
                           y3="1.8935"
                           yFract="0.21421541"
                           z3="4.10105"
                           zFract="0.49562352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17003"
                           xFract="0.35863177"
                           y3="8.81988"
                           yFract="0.9978105"
                           z3="5.55797"
                           zFract="0.67169643"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28285"
                           xFract="0.48452731"
                           y3="1.7973"
                           yFract="0.20333211"
                           z3="6.81778"
                           zFract="0.82394804"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59216"
                           xFract="0.2932562"
                           y3="3.19297"
                           yFract="0.36122702"
                           z3="0.03816"
                           zFract="0.00461174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25218"
                           xFract="0.48105755"
                           y3="4.08879"
                           yFract="0.46257291"
                           z3="1.36189"
                           zFract="0.16458827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53603"
                           xFract="0.2869061"
                           y3="2.84758"
                           yFract="0.32215237"
                           z3="2.48755"
                           zFract="0.30062747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.73264"
                           xFract="0.53541294"
                           y3="4.21189"
                           yFract="0.47649946"
                           z3="4.22274"
                           zFract="0.5103301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64357"
                           xFract="0.29907231"
                           y3="3.17129"
                           yFract="0.35877432"
                           z3="5.60746"
                           zFract="0.67767743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5149"
                           xFract="0.51077958"
                           y3="4.26765"
                           yFract="0.4828077"
                           z3="6.75717"
                           zFract="0.81662315"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02548"
                           xFract="0.34227855"
                           y3="5.66904"
                           yFract="0.64134973"
                           z3="8.10108"
                           zFract="0.97903848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.30075"
                           xFract="0.48655237"
                           y3="7.41152"
                           yFract="0.83847994"
                           z3="1.46317"
                           zFract="0.17682824"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.15812"
                           xFract="0.35728437"
                           y3="5.65323"
                           yFract="0.63956111"
                           z3="3.02555"
                           zFract="0.36564629"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6976"
                           xFract="0.5314488"
                           y3="7.44953"
                           yFract="0.84278009"
                           z3="4.31301"
                           zFract="0.52123948"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02538"
                           xFract="0.34226723"
                           y3="5.68044"
                           yFract="0.64263943"
                           z3="5.6580"
                           zFract="0.68378534"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58117"
                           xFract="0.51827684"
                           y3="7.20733"
                           yFract="0.81537952"
                           z3="6.96281"
                           zFract="0.84147532"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67326"
                           xFract="0.64182714"
                           y3="0.12211"
                           yFract="0.01381455"
                           z3="0.06445"
                           zFract="0.00778897"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.6097"
                           xFract="0.86090044"
                           y3="1.41854"
                           yFract="0.16048224"
                           z3="1.44342"
                           zFract="0.1744414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68175"
                           xFract="0.64278764"
                           y3="0.29955"
                           yFract="0.03388869"
                           z3="2.52013"
                           zFract="0.30456485"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.54216"
                           xFract="0.8532595"
                           y3="1.32931"
                           yFract="0.15038747"
                           z3="4.09404"
                           zFract="0.49477634"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76481"
                           xFract="0.65218438"
                           y3="0.34429"
                           yFract="0.03895021"
                           z3="5.63138"
                           zFract="0.68056823"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64587"
                           xFract="0.86499242"
                           y3="1.53851"
                           yFract="0.17405468"
                           z3="6.90066"
                           zFract="0.83396432"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95703"
                           xFract="0.67393061"
                           y3="2.98082"
                           yFract="0.33722607"
                           z3="8.2347"
                           zFract="0.99518683"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47129"
                           xFract="0.84524184"
                           y3="4.49617"
                           yFract="0.50866062"
                           z3="1.29739"
                           zFract="0.15679326"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11845"
                           xFract="0.69219237"
                           y3="2.85466"
                           yFract="0.32295334"
                           z3="2.66922"
                           zFract="0.3225828"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43686"
                           xFract="0.84134671"
                           y3="4.47091"
                           yFract="0.50580291"
                           z3="3.97588"
                           zFract="0.48049637"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18589"
                           xFract="0.69982199"
                           y3="2.97047"
                           yFract="0.33605516"
                           z3="5.36399"
                           zFract="0.64825339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40791"
                           xFract="0.83807154"
                           y3="4.58081"
                           yFract="0.51823611"
                           z3="6.9583"
                           zFract="0.84093028"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.72925"
                           xFract="0.6481614"
                           y3="5.71747"
                           yFract="0.64682871"
                           z3="0.13843"
                           zFract="0.01672966"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01607"
                           xFract="0.7937419"
                           y3="7.39423"
                           yFract="0.83652389"
                           z3="1.27949"
                           zFract="0.15462999"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80375"
                           xFract="0.65658974"
                           y3="5.71288"
                           yFract="0.64630943"
                           z3="2.6044"
                           zFract="0.31474912"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.05133"
                           xFract="0.79773093"
                           y3="7.51542"
                           yFract="0.85023436"
                           z3="4.02065"
                           zFract="0.48590695"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95113"
                           xFract="0.67326313"
                           y3="5.67683"
                           yFract="0.64223103"
                           z3="5.48947"
                           zFract="0.66341801"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.89225"
                           xFract="0.7797339"
                           y3="7.49557"
                           yFract="0.84798869"
                           z3="6.81141"
                           zFract="0.8231782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s15;s5;s12;s6;;s14s16;;s16s18s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s28s29s30s31s33;s23s31s34s35;s20;s9;s20s22s37s38;s9s38s39;s22s24s40;s41;s24s30s42;s9s13;s20s22s26s28s38s39s40s44;s9s44s45;s22s24s28s30s40s41s42s46;s17s43s47;s26s32s44;s13s49;s26s28s32s33s34s44s46s49s50;s5s17s34s51;s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04714"
                           xFract="0.00533304"
                           y3="8.65509"
                           yFract="0.97916748"
                           z3="0.01642"
                           zFract="0.0019844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51966"
                           xFract="0.17192215"
                           y3="1.13697"
                           yFract="0.12862767"
                           z3="1.25777"
                           zFract="0.15200507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11065"
                           xFract="0.01251805"
                           y3="8.54529"
                           yFract="0.96674559"
                           z3="2.60336"
                           zFract="0.31462343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46267"
                           xFract="0.16547476"
                           y3="1.40901"
                           yFract="0.15940409"
                           z3="4.14363"
                           zFract="0.50076943"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79994"
                           xFract="0.99555465"
                           y3="8.48491"
                           yFract="0.95991468"
                           z3="5.55995"
                           zFract="0.67193571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58346"
                           xFract="0.17913997"
                           y3="1.31992"
                           yFract="0.14932516"
                           z3="6.80112"
                           zFract="0.82193463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22504"
                           xFract="0.02545922"
                           y3="2.85738"
                           yFract="0.32326106"
                           z3="0.14737"
                           zFract="0.01781008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44821"
                           xFract="0.16383887"
                           y3="4.65829"
                           yFract="0.52700158"
                           z3="1.37501"
                           zFract="0.16617386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8370"
                           xFract="0.99974732"
                           y3="2.93135"
                           yFract="0.33162943"
                           z3="2.79346"
                           zFract="0.33759756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27379"
                           xFract="0.14410639"
                           y3="4.65834"
                           yFract="0.52700723"
                           z3="4.24604"
                           zFract="0.51314597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00033"
                           xFract="0.00003733"
                           y3="2.91887"
                           yFract="0.33021755"
                           z3="5.65017"
                           zFract="0.68283906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.17338"
                           xFract="0.1327468"
                           y3="4.59248"
                           yFract="0.51955636"
                           z3="6.94372"
                           zFract="0.83916824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68875"
                           xFract="0.9829755"
                           y3="6.21906"
                           yFract="0.70357458"
                           z3="0.0089"
                           zFract="0.00107559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76838"
                           xFract="0.20006033"
                           y3="7.14479"
                           yFract="0.80830425"
                           z3="1.40693"
                           zFract="0.17003148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07061"
                           xFract="0.00798825"
                           y3="6.10786"
                           yFract="0.6909943"
                           z3="2.8067"
                           zFract="0.33919765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7182"
                           xFract="0.19438337"
                           y3="7.29454"
                           yFract="0.82524576"
                           z3="4.27069"
                           zFract="0.51612499"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59543"
                           xFract="0.97241803"
                           y3="6.19639"
                           yFract="0.70100988"
                           z3="5.73806"
                           zFract="0.69346081"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63312"
                           xFract="0.1847581"
                           y3="7.1284"
                           yFract="0.80645002"
                           z3="6.98527"
                           zFract="0.84418968"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17532"
                           xFract="0.35923024"
                           y3="0.01722"
                           yFract="0.00194813"
                           z3="8.08081"
                           zFract="0.97658879"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26219"
                           xFract="0.48219"
                           y3="1.68587"
                           yFract="0.19072581"
                           z3="1.2473"
                           zFract="0.15073974"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12158"
                           xFract="0.35315053"
                           y3="8.79193"
                           yFract="0.99464846"
                           z3="2.96389"
                           zFract="0.35819451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22289"
                           xFract="0.47774391"
                           y3="1.90651"
                           yFract="0.21568725"
                           z3="4.1064"
                           zFract="0.49627008"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18164"
                           xFract="0.35994524"
                           y3="8.81924"
                           yFract="0.9977381"
                           z3="5.55248"
                           zFract="0.67103294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27695"
                           xFract="0.48385983"
                           y3="1.80394"
                           yFract="0.20408331"
                           z3="6.81143"
                           zFract="0.82318062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59061"
                           xFract="0.29308084"
                           y3="3.20147"
                           yFract="0.36218864"
                           z3="0.03602"
                           zFract="0.00435312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26595"
                           xFract="0.48261538"
                           y3="4.09782"
                           yFract="0.4635945"
                           z3="1.3770"
                           zFract="0.16641435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53571"
                           xFract="0.2868699"
                           y3="2.84789"
                           yFract="0.32218744"
                           z3="2.5022"
                           zFract="0.30239796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74872"
                           xFract="0.5372321"
                           y3="4.20925"
                           yFract="0.47620079"
                           z3="4.22992"
                           zFract="0.51119782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64846"
                           xFract="0.29962553"
                           y3="3.17716"
                           yFract="0.35943841"
                           z3="5.5919"
                           zFract="0.67579696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52303"
                           xFract="0.51169935"
                           y3="4.28483"
                           yFract="0.48475131"
                           z3="6.76528"
                           zFract="0.81760326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0188"
                           xFract="0.34152283"
                           y3="5.68054"
                           yFract="0.64265075"
                           z3="8.08816"
                           zFract="0.97747706"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.28064"
                           xFract="0.48427728"
                           y3="7.40139"
                           yFract="0.83733392"
                           z3="1.46809"
                           zFract="0.17742284"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.14976"
                           xFract="0.35633859"
                           y3="5.64303"
                           yFract="0.63840716"
                           z3="3.03987"
                           zFract="0.3673769"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.69054"
                           xFract="0.53065008"
                           y3="7.44241"
                           yFract="0.84197459"
                           z3="4.29186"
                           zFract="0.51868344"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0257"
                           xFract="0.34230344"
                           y3="5.67341"
                           yFract="0.64184411"
                           z3="5.65657"
                           zFract="0.68361252"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57932"
                           xFract="0.51806755"
                           y3="7.20708"
                           yFract="0.81535124"
                           z3="6.95899"
                           zFract="0.84101366"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66301"
                           xFract="0.64066754"
                           y3="0.13773"
                           yFract="0.01558167"
                           z3="0.06043"
                           zFract="0.00730314"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61499"
                           xFract="0.86149891"
                           y3="1.42074"
                           yFract="0.16073113"
                           z3="1.46055"
                           zFract="0.17651161"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.69675"
                           xFract="0.64448462"
                           y3="0.3098"
                           yFract="0.03504829"
                           z3="2.52203"
                           zFract="0.30479447"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.55103"
                           xFract="0.85426299"
                           y3="1.35285"
                           yFract="0.1530506"
                           z3="4.09076"
                           zFract="0.49437994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7588"
                           xFract="0.65150445"
                           y3="0.34005"
                           yFract="0.03847053"
                           z3="5.62636"
                           zFract="0.67996155"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64863"
                           xFract="0.86530467"
                           y3="1.52356"
                           yFract="0.17236336"
                           z3="6.90184"
                           zFract="0.83410692"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96149"
                           xFract="0.67443518"
                           y3="2.98631"
                           yFract="0.33784717"
                           z3="8.23793"
                           zFract="0.99557719"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48344"
                           xFract="0.84661639"
                           y3="4.4913"
                           yFract="0.50810967"
                           z3="1.29201"
                           zFract="0.15614307"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10576"
                           xFract="0.69075673"
                           y3="2.86727"
                           yFract="0.32437994"
                           z3="2.65953"
                           zFract="0.32141174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42669"
                           xFract="0.84019615"
                           y3="4.46022"
                           yFract="0.50459353"
                           z3="3.97763"
                           zFract="0.48070786"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18079"
                           xFract="0.69924502"
                           y3="2.97275"
                           yFract="0.3363131"
                           z3="5.36615"
                           zFract="0.64851444"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41641"
                           xFract="0.83903316"
                           y3="4.56309"
                           yFract="0.51623141"
                           z3="6.96157"
                           zFract="0.84132546"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73743"
                           xFract="0.64908682"
                           y3="5.72652"
                           yFract="0.64785255"
                           z3="0.13299"
                           zFract="0.01607222"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.01908"
                           xFract="0.79408243"
                           y3="7.39144"
                           yFract="0.83620825"
                           z3="1.27242"
                           zFract="0.15377556"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81887"
                           xFract="0.65830029"
                           y3="5.69678"
                           yFract="0.64448801"
                           z3="2.59629"
                           zFract="0.313769"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.04618"
                           xFract="0.7971483"
                           y3="7.51329"
                           yFract="0.84999338"
                           z3="4.01715"
                           zFract="0.48548396"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94887"
                           xFract="0.67300745"
                           y3="5.68045"
                           yFract="0.64264056"
                           z3="5.48385"
                           zFract="0.66273881"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.90792"
                           xFract="0.78150668"
                           y3="7.49486"
                           yFract="0.84790836"
                           z3="6.8182"
                           zFract="0.82399879"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s7;;;s4s6s10;s11;;s1s3s8;s3s8s10s14;s3s10s15;s5;s12;s6;;s14s16;;s16s21;s19;s2s7s8s20;s20s25;s2s4s8s20s22s25s26;s22;s4s6s10s11s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s23s31s34s35;s20;s9;s20s22s37s38;s9s38s39;s22s24s40;s41;s24s30s42;s9s13;s20s22s26s28s38s39s40s44;s9s44s45;s22s24s28s30s40s41s42s46;s17s43s47;s26s32s44;s13s49;s26s28s32s34s44s46s49s50;s5s17s34s51;s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04565"
                           xFract="0.00516447"
                           y3="8.65504"
                           yFract="0.97916182"
                           z3="8.26811"
                           zFract="0.99922453"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50766"
                           xFract="0.17056456"
                           y3="1.14538"
                           yFract="0.12957911"
                           z3="1.26971"
                           zFract="0.15344805"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10659"
                           xFract="0.01205874"
                           y3="8.54254"
                           yFract="0.96643448"
                           z3="2.62135"
                           zFract="0.31679758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46078"
                           xFract="0.16526094"
                           y3="1.40491"
                           yFract="0.15894025"
                           z3="4.15588"
                           zFract="0.50224988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78562"
                           xFract="0.9939346"
                           y3="8.47795"
                           yFract="0.95912728"
                           z3="5.55001"
                           zFract="0.67073444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58367"
                           xFract="0.17916372"
                           y3="1.31407"
                           yFract="0.14866334"
                           z3="6.8010"
                           zFract="0.82192012"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22551"
                           xFract="0.02551239"
                           y3="2.85152"
                           yFract="0.32259811"
                           z3="0.12953"
                           zFract="0.01565407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45439"
                           xFract="0.16453802"
                           y3="4.65868"
                           yFract="0.5270457"
                           z3="1.3819"
                           zFract="0.16700653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00635"
                           xFract="0.00071839"
                           y3="2.92051"
                           yFract="0.33040308"
                           z3="2.80662"
                           zFract="0.33918798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27252"
                           xFract="0.14396271"
                           y3="4.66909"
                           yFract="0.5282234"
                           z3="4.24713"
                           zFract="0.5132777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83768"
                           xFract="0.99982425"
                           y3="2.91981"
                           yFract="0.33032389"
                           z3="5.64402"
                           zFract="0.68209581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.16699"
                           xFract="0.13202389"
                           y3="4.59052"
                           yFract="0.51933462"
                           z3="6.93771"
                           zFract="0.83844192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70576"
                           xFract="0.98489988"
                           y3="6.22319"
                           yFract="0.70404182"
                           z3="0.00431"
                           zFract="0.00052088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75973"
                           xFract="0.19908174"
                           y3="7.16459"
                           yFract="0.81054426"
                           z3="1.41614"
                           zFract="0.17114453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07403"
                           xFract="0.00837516"
                           y3="6.1117"
                           yFract="0.69142873"
                           z3="2.79609"
                           zFract="0.3379154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71169"
                           xFract="0.19364688"
                           y3="7.28682"
                           yFract="0.82437238"
                           z3="4.27545"
                           zFract="0.51670025"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59549"
                           xFract="0.97242481"
                           y3="6.17893"
                           yFract="0.69903459"
                           z3="5.73992"
                           zFract="0.6936856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62998"
                           xFract="0.18440287"
                           y3="7.12067"
                           yFract="0.80557551"
                           z3="6.98415"
                           zFract="0.84405432"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17548"
                           xFract="0.35924834"
                           y3="0.00631"
                           yFract="0.00071386"
                           z3="8.09364"
                           zFract="0.97813933"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26428"
                           xFract="0.48242645"
                           y3="1.67761"
                           yFract="0.18979134"
                           z3="1.24034"
                           zFract="0.1498986"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10629"
                           xFract="0.35142074"
                           y3="8.79449"
                           yFract="0.99493808"
                           z3="2.97437"
                           zFract="0.35946104"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20556"
                           xFract="0.47578334"
                           y3="1.91833"
                           yFract="0.21702447"
                           z3="4.1118"
                           zFract="0.49692268"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19296"
                           xFract="0.36122589"
                           y3="8.81867"
                           yFract="0.99767361"
                           z3="5.5468"
                           zFract="0.6703465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27107"
                           xFract="0.48319461"
                           y3="1.81089"
                           yFract="0.20486957"
                           z3="6.80545"
                           zFract="0.82245792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59023"
                           xFract="0.29303785"
                           y3="3.20808"
                           yFract="0.36293645"
                           z3="0.03204"
                           zFract="0.00387212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28082"
                           xFract="0.48429765"
                           y3="4.10833"
                           yFract="0.46478351"
                           z3="1.39289"
                           zFract="0.1683347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53568"
                           xFract="0.2868665"
                           y3="2.84893"
                           yFract="0.3223051"
                           z3="2.51869"
                           zFract="0.30439082"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76227"
                           xFract="0.53876504"
                           y3="4.20747"
                           yFract="0.47599942"
                           z3="4.23547"
                           zFract="0.51186855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65351"
                           xFract="0.30019684"
                           y3="3.18274"
                           yFract="0.36006968"
                           z3="5.5756"
                           zFract="0.67382706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53154"
                           xFract="0.5126621"
                           y3="4.3014"
                           yFract="0.4866259"
                           z3="6.77439"
                           zFract="0.81870423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01336"
                           xFract="0.34090739"
                           y3="5.69206"
                           yFract="0.64395403"
                           z3="8.07682"
                           zFract="0.97610659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.26098"
                           xFract="0.48205311"
                           y3="7.39002"
                           yFract="0.83604761"
                           z3="1.47262"
                           zFract="0.1779703"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.14153"
                           xFract="0.35540751"
                           y3="5.63327"
                           yFract="0.637303"
                           z3="3.0538"
                           zFract="0.36906038"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.68254"
                           xFract="0.52974503"
                           y3="7.43424"
                           yFract="0.8410503"
                           z3="4.26983"
                           zFract="0.51602106"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02643"
                           xFract="0.34238602"
                           y3="5.66709"
                           yFract="0.64112912"
                           z3="5.65357"
                           zFract="0.68324996"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57632"
                           xFract="0.51772815"
                           y3="7.20713"
                           yFract="0.8153569"
                           z3="6.95435"
                           zFract="0.84045291"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.65336"
                           xFract="0.63957582"
                           y3="0.15437"
                           yFract="0.01746418"
                           z3="0.05551"
                           zFract="0.00670854"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61969"
                           xFract="0.86203063"
                           y3="1.42221"
                           yFract="0.16089744"
                           z3="1.47672"
                           zFract="0.1784658"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7122"
                           xFract="0.6462325"
                           y3="0.31972"
                           yFract="0.03617056"
                           z3="2.52553"
                           zFract="0.30521746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.55993"
                           xFract="0.85526986"
                           y3="1.3758"
                           yFract="0.15564698"
                           z3="4.08765"
                           zFract="0.49400409"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75296"
                           xFract="0.65084376"
                           y3="0.33625"
                           yFract="0.03804063"
                           z3="5.62069"
                           zFract="0.67927632"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64989"
                           xFract="0.86544721"
                           y3="1.50689"
                           yFract="0.17047745"
                           z3="6.90415"
                           zFract="0.83438609"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96683"
                           xFract="0.6750393"
                           y3="2.99118"
                           yFract="0.33839812"
                           z3="8.24137"
                           zFract="0.99599292"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49641"
                           xFract="0.84808372"
                           y3="4.4860"
                           yFract="0.50751007"
                           z3="1.28694"
                           zFract="0.15553035"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09253"
                           xFract="0.68925999"
                           y3="2.88002"
                           yFract="0.32582237"
                           z3="2.64959"
                           zFract="0.32021046"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41731"
                           xFract="0.83913498"
                           y3="4.45011"
                           yFract="0.50344976"
                           z3="3.97981"
                           zFract="0.48097132"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17665"
                           xFract="0.69877665"
                           y3="2.97327"
                           yFract="0.33637193"
                           z3="5.37023"
                           zFract="0.64900752"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42509"
                           xFract="0.84001514"
                           y3="4.54381"
                           yFract="0.51405023"
                           z3="6.96553"
                           zFract="0.84180404"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74551"
                           xFract="0.65000093"
                           y3="5.73527"
                           yFract="0.64884246"
                           z3="0.12706"
                           zFract="0.01535556"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02273"
                           xFract="0.79449536"
                           y3="7.38918"
                           yFract="0.83595257"
                           z3="1.2662"
                           zFract="0.15302386"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83365"
                           xFract="0.65997238"
                           y3="5.68106"
                           yFract="0.64270957"
                           z3="2.58884"
                           zFract="0.31286865"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.04187"
                           xFract="0.79666071"
                           y3="7.51105"
                           yFract="0.84973997"
                           z3="4.01348"
                           zFract="0.48504043"/>
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                           id="a53"
                           x3="5.94712"
                           xFract="0.67280947"
                           y3="5.68565"
                           yFract="0.64322885"
                           z3="5.47811"
                           zFract="0.66204512"/>
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                           id="a54"
                           x3="6.92501"
                           xFract="0.7834401"
                           y3="7.49409"
                           yFract="0.84782125"
                           z3="6.82605"
                           zFract="0.82494749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a18" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s4s7s8;s9;;;;s3s8;s3s8s10s14;s3s10s15;s5;s1s12;s6;;s14s16;;s16s21;s19;s2s7s8s20;s20s25;s2s4s8s9s20s22s25s26;s22;s4s6s10s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s23s31s35;s20;;s20s37s38;s11s38s39;s22s24s40;s11s41;s24s30s42;s13;s20s22s26s28s38s39s40s44;s11s28s45;s11s22s24s28s30s40s41s42s46;s11s17s43s47;s26s32s44;s13s49;s26s28s32s34s44s46s49s50;s5s17s34s51;s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04376"
                           xFract="0.00495066"
                           y3="8.6548"
                           yFract="0.97913467"
                           z3="8.2445"
                           zFract="0.99637119"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49613"
                           xFract="0.16926015"
                           y3="1.15382"
                           yFract="0.13053394"
                           z3="1.28204"
                           zFract="0.15493817"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10225"
                           xFract="0.01156775"
                           y3="8.54005"
                           yFract="0.96615278"
                           z3="2.64038"
                           zFract="0.31909741"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45855"
                           xFract="0.16500865"
                           y3="1.40016"
                           yFract="0.15840288"
                           z3="4.16877"
                           zFract="0.50380767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77167"
                           xFract="0.99235641"
                           y3="8.47287"
                           yFract="0.95855257"
                           z3="5.53982"
                           zFract="0.66950295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58307"
                           xFract="0.17909585"
                           y3="1.30825"
                           yFract="0.14800491"
                           z3="6.80112"
                           zFract="0.82193463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22495"
                           xFract="0.02544904"
                           y3="2.8459"
                           yFract="0.32196231"
                           z3="0.11117"
                           zFract="0.01343521"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45937"
                           xFract="0.16510142"
                           y3="4.65994"
                           yFract="0.52718825"
                           z3="1.38969"
                           zFract="0.16794798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01615"
                           xFract="0.00182708"
                           y3="2.91035"
                           yFract="0.32925366"
                           z3="2.81955"
                           zFract="0.34075061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27069"
                           xFract="0.14375568"
                           y3="4.67922"
                           yFract="0.52936943"
                           z3="4.24823"
                           zFract="0.51341064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83651"
                           xFract="0.99969188"
                           y3="2.92165"
                           yFract="0.33053205"
                           z3="5.63628"
                           zFract="0.68116041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.16032"
                           xFract="0.1312693"
                           y3="4.58876"
                           yFract="0.51913551"
                           z3="6.93153"
                           zFract="0.83769505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7226"
                           xFract="0.98680502"
                           y3="6.22671"
                           yFract="0.70444004"
                           z3="0.00026"
                           zFract="0.00003142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75146"
                           xFract="0.19814614"
                           y3="7.18531"
                           yFract="0.81288836"
                           z3="1.42511"
                           zFract="0.17222858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07609"
                           xFract="0.00860821"
                           y3="6.11554"
                           yFract="0.69186316"
                           z3="2.78519"
                           zFract="0.33659811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70471"
                           xFract="0.19285722"
                           y3="7.27894"
                           yFract="0.8234809"
                           z3="4.28027"
                           zFract="0.51728276"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59572"
                           xFract="0.97245084"
                           y3="6.16038"
                           yFract="0.696936"
                           z3="5.73988"
                           zFract="0.69368077"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62676"
                           xFract="0.18403858"
                           y3="7.11516"
                           yFract="0.80495215"
                           z3="6.9821"
                           zFract="0.84380657"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17488"
                           xFract="0.35918047"
                           y3="8.83404"
                           yFract="0.99941245"
                           z3="8.10691"
                           zFract="0.97974305"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26564"
                           xFract="0.48258031"
                           y3="1.66945"
                           yFract="0.18886819"
                           z3="1.23357"
                           zFract="0.14908043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09044"
                           xFract="0.3496276"
                           y3="8.79796"
                           yFract="0.99533065"
                           z3="2.98445"
                           zFract="0.36067924"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18824"
                           xFract="0.47382389"
                           y3="1.92882"
                           yFract="0.21821123"
                           z3="4.11719"
                           zFract="0.49757408"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.20391"
                           xFract="0.36246469"
                           y3="8.81815"
                           yFract="0.99761478"
                           z3="5.54102"
                           zFract="0.66964797"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2652"
                           xFract="0.48253053"
                           y3="1.81813"
                           yFract="0.20568865"
                           z3="6.7999"
                           zFract="0.82178719"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59116"
                           xFract="0.29314306"
                           y3="3.21282"
                           yFract="0.36347269"
                           z3="0.02637"
                           zFract="0.00318689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29645"
                           xFract="0.4860659"
                           y3="4.12014"
                           yFract="0.4661196"
                           z3="1.40934"
                           zFract="0.17032273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53601"
                           xFract="0.28690384"
                           y3="2.85077"
                           yFract="0.32251326"
                           z3="2.53679"
                           zFract="0.30657826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.77307"
                           xFract="0.53998687"
                           y3="4.20667"
                           yFract="0.47590891"
                           z3="4.23927"
                           zFract="0.51232779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65868"
                           xFract="0.30078174"
                           y3="3.18802"
                           yFract="0.36066702"
                           z3="5.55874"
                           zFract="0.67178948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54037"
                           xFract="0.51366105"
                           y3="4.31721"
                           yFract="0.48841452"
                           z3="6.78447"
                           zFract="0.81992243"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00923"
                           xFract="0.34044015"
                           y3="5.70345"
                           yFract="0.6452426"
                           z3="8.06731"
                           zFract="0.97495728"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2420"
                           xFract="0.47990587"
                           y3="7.37751"
                           yFract="0.83463232"
                           z3="1.47686"
                           zFract="0.17848272"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.13356"
                           xFract="0.35450585"
                           y3="5.62398"
                           yFract="0.636252"
                           z3="3.06725"
                           zFract="0.37068586"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.67367"
                           xFract="0.52874155"
                           y3="7.42505"
                           yFract="0.84001062"
                           z3="4.24699"
                           zFract="0.51326078"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02759"
                           xFract="0.34251726"
                           y3="5.66153"
                           yFract="0.64050011"
                           z3="5.64899"
                           zFract="0.68269645"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57234"
                           xFract="0.51727788"
                           y3="7.20753"
                           yFract="0.81540215"
                           z3="6.94887"
                           zFract="0.83979063"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.64448"
                           xFract="0.63857121"
                           y3="0.17177"
                           yFract="0.01943268"
                           z3="0.04969"
                           zFract="0.00600518"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.62385"
                           xFract="0.86250126"
                           y3="1.42298"
                           yFract="0.16098455"
                           z3="1.49174"
                           zFract="0.18028101"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.72791"
                           xFract="0.64800981"
                           y3="0.32917"
                           yFract="0.03723965"
                           z3="2.53059"
                           zFract="0.30582897"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.56868"
                           xFract="0.85625976"
                           y3="1.39798"
                           yFract="0.15815625"
                           z3="4.08484"
                           zFract="0.49366449"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74736"
                           xFract="0.65021022"
                           y3="0.33283"
                           yFract="0.03765372"
                           z3="5.61437"
                           zFract="0.67851253"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64966"
                           xFract="0.86542119"
                           y3="1.48869"
                           yFract="0.16841845"
                           z3="6.90743"
                           zFract="0.83478249"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97296"
                           xFract="0.6757328"
                           y3="2.99535"
                           yFract="0.33886988"
                           z3="8.24499"
                           zFract="0.99643041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51022"
                           xFract="0.84964607"
                           y3="4.48031"
                           yFract="0.50686635"
                           z3="1.28217"
                           zFract="0.15495388"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.07888"
                           xFract="0.68771574"
                           y3="2.89277"
                           yFract="0.3272648"
                           z3="2.63942"
                           zFract="0.31898139"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40888"
                           xFract="0.83818127"
                           y3="4.44062"
                           yFract="0.50237614"
                           z3="3.98238"
                           zFract="0.48128191"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17357"
                           xFract="0.69842821"
                           y3="2.97186"
                           yFract="0.33621241"
                           z3="5.37639"
                           zFract="0.64975197"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43383"
                           xFract="0.84100392"
                           y3="4.52317"
                           yFract="0.51171518"
                           z3="6.97013"
                           zFract="0.84235996"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.75347"
                           xFract="0.65090146"
                           y3="5.74367"
                           yFract="0.64979277"
                           z3="0.12068"
                           zFract="0.01458452"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.02702"
                           xFract="0.7949807"
                           y3="7.38757"
                           yFract="0.83577043"
                           z3="1.26084"
                           zFract="0.15237609"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84804"
                           xFract="0.66160035"
                           y3="5.66588"
                           yFract="0.64099223"
                           z3="2.58207"
                           zFract="0.31205048"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03837"
                           xFract="0.79626474"
                           y3="7.50871"
                           yFract="0.84947524"
                           z3="4.00964"
                           zFract="0.48457636"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94604"
                           xFract="0.67268729"
                           y3="5.6925"
                           yFract="0.6440038"
                           z3="5.47243"
                           zFract="0.66135867"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.94326"
                           xFract="0.78550476"
                           y3="7.49331"
                           yFract="0.84773301"
                           z3="6.83496"
                           zFract="0.82602429"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s4s8;s9;;s10;;s3s8;s3s8s10s14;s3s10s15;s5;s1s12;s18;;s14s16;;s16s19s21;s22;s2s7s8s20;s20s25;s2s4s8s9s20s22s25s26;s22;s4s6s10s12s22s24;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s20;;s20s37s38;s11s38s39;s22s24s40;s11s41;s24s30s42;s13;s20s22s26s28s38s39s40s44;s11s28s45;s11s22s24s28s30s40s41s42s46;s11s17s43s47;s26s32s44;s13s49;s26s28s32s44s46s49s50;s5s34s51;s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04156"
                           xFract="0.00470177"
                           y3="8.65445"
                           yFract="0.97909508"
                           z3="8.22039"
                           zFract="0.99345743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48505"
                           xFract="0.16800665"
                           y3="1.16221"
                           yFract="0.13148312"
                           z3="1.29467"
                           zFract="0.15646454"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09763"
                           xFract="0.01104508"
                           y3="8.53789"
                           yFract="0.96590841"
                           z3="2.66034"
                           zFract="0.32150963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45598"
                           xFract="0.1647179"
                           y3="1.39474"
                           yFract="0.1577897"
                           z3="4.18228"
                           zFract="0.50544039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7582"
                           xFract="0.99083252"
                           y3="8.46961"
                           yFract="0.95818376"
                           z3="5.52937"
                           zFract="0.66824004"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58176"
                           xFract="0.17894764"
                           y3="1.30248"
                           yFract="0.14735214"
                           z3="6.80146"
                           zFract="0.82197572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22338"
                           xFract="0.02527142"
                           y3="2.84053"
                           yFract="0.32135479"
                           z3="0.09245"
                           zFract="0.01117284"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46318"
                           xFract="0.16553245"
                           y3="4.66201"
                           yFract="0.52742243"
                           z3="1.39826"
                           zFract="0.16898368"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0272"
                           xFract="0.00307719"
                           y3="2.90109"
                           yFract="0.32820606"
                           z3="2.83211"
                           zFract="0.34226852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26817"
                           xFract="0.14347058"
                           y3="4.68863"
                           yFract="0.530434"
                           z3="4.24935"
                           zFract="0.51354599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83601"
                           xFract="0.99963532"
                           y3="2.92427"
                           yFract="0.33082846"
                           z3="5.62707"
                           zFract="0.68004736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.15356"
                           xFract="0.13050453"
                           y3="4.58714"
                           yFract="0.51895224"
                           z3="6.92524"
                           zFract="0.83693488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73909"
                           xFract="0.98867057"
                           y3="6.22952"
                           yFract="0.70475794"
                           z3="8.27142"
                           zFract="0.99962455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74361"
                           xFract="0.19725805"
                           y3="7.20684"
                           yFract="0.81532409"
                           z3="1.43373"
                           zFract="0.17327033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07671"
                           xFract="0.00867835"
                           y3="6.11929"
                           yFract="0.6922874"
                           z3="2.77408"
                           zFract="0.33525543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69729"
                           xFract="0.19201778"
                           y3="7.27093"
                           yFract="0.82257472"
                           z3="4.28516"
                           zFract="0.51787373"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59606"
                           xFract="0.9724893"
                           y3="6.14093"
                           yFract="0.69473558"
                           z3="5.7379"
                           zFract="0.69344148"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62349"
                           xFract="0.18366864"
                           y3="7.11206"
                           yFract="0.80460144"
                           z3="6.97893"
                           zFract="0.84342347"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1734"
                           xFract="0.35901303"
                           y3="8.82206"
                           yFract="0.99805713"
                           z3="8.12048"
                           zFract="0.98138302"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26613"
                           xFract="0.48263574"
                           y3="1.66165"
                           yFract="0.18798576"
                           z3="1.22714"
                           zFract="0.14830335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07417"
                           xFract="0.34778694"
                           y3="8.80233"
                           yFract="0.99582503"
                           z3="2.99401"
                           zFract="0.36183459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17112"
                           xFract="0.47188707"
                           y3="1.93783"
                           yFract="0.21923055"
                           z3="4.12252"
                           zFract="0.49821823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21439"
                           xFract="0.36365031"
                           y3="8.81765"
                           yFract="0.99755822"
                           z3="5.53523"
                           zFract="0.66894823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25939"
                           xFract="0.48187323"
                           y3="1.82562"
                           yFract="0.20653601"
                           z3="6.79486"
                           zFract="0.82117809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59348"
                           xFract="0.29340553"
                           y3="3.21577"
                           yFract="0.36380643"
                           z3="0.01921"
                           zFract="0.00232158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31252"
                           xFract="0.48788393"
                           y3="4.13307"
                           yFract="0.4675824"
                           z3="1.4261"
                           zFract="0.17234823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53678"
                           xFract="0.28699095"
                           y3="2.85343"
                           yFract="0.32281419"
                           z3="2.55628"
                           zFract="0.30893368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78099"
                           xFract="0.54088287"
                           y3="4.20694"
                           yFract="0.47593946"
                           z3="4.24126"
                           zFract="0.51256829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66386"
                           xFract="0.30136776"
                           y3="3.19303"
                           yFract="0.36123381"
                           z3="5.5415"
                           zFract="0.66970598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54945"
                           xFract="0.51468829"
                           y3="4.33212"
                           yFract="0.49010132"
                           z3="6.79544"
                           zFract="0.82124818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00641"
                           xFract="0.34012112"
                           y3="5.71452"
                           yFract="0.64649497"
                           z3="8.05986"
                           zFract="0.97405692"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22389"
                           xFract="0.47785704"
                           y3="7.36396"
                           yFract="0.83309939"
                           z3="1.48089"
                           zFract="0.17896975"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.12592"
                           xFract="0.35364152"
                           y3="5.6152"
                           yFract="0.6352587"
                           z3="3.08008"
                           zFract="0.3722364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66402"
                           xFract="0.52764982"
                           y3="7.41487"
                           yFract="0.83885893"
                           z3="4.22344"
                           zFract="0.51041469"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02919"
                           xFract="0.34269827"
                           y3="5.65679"
                           yFract="0.63996386"
                           z3="5.64289"
                           zFract="0.68195925"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56757"
                           xFract="0.51673824"
                           y3="7.20831"
                           yFract="0.81549039"
                           z3="6.94254"
                           zFract="0.83902563"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.63653"
                           xFract="0.63767181"
                           y3="0.18965"
                           yFract="0.02145548"
                           z3="0.04298"
                           zFract="0.00519425"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.62752"
                           xFract="0.86291645"
                           y3="1.42305"
                           yFract="0.16099247"
                           z3="1.50545"
                           zFract="0.1819379"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.74368"
                           xFract="0.6497939"
                           y3="0.33807"
                           yFract="0.03824653"
                           z3="2.53714"
                           zFract="0.30662056"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.57711"
                           xFract="0.85721347"
                           y3="1.41918"
                           yFract="0.16055465"
                           z3="4.08242"
                           zFract="0.49337203"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74205"
                           xFract="0.64960949"
                           y3="0.32971"
                           yFract="0.03730075"
                           z3="5.60741"
                           zFract="0.67767139"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64794"
                           xFract="0.86522661"
                           y3="1.46916"
                           yFract="0.16620898"
                           z3="6.91152"
                           zFract="0.83527678"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97979"
                           xFract="0.67650549"
                           y3="2.99873"
                           yFract="0.33925227"
                           z3="8.2488"
                           zFract="0.99689086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52487"
                           xFract="0.85130345"
                           y3="4.47426"
                           yFract="0.5061819"
                           z3="1.27771"
                           zFract="0.15441487"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06493"
                           xFract="0.68613755"
                           y3="2.90536"
                           yFract="0.32868913"
                           z3="2.62909"
                           zFract="0.31773298"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40158"
                           xFract="0.83735541"
                           y3="4.4318"
                           yFract="0.50137832"
                           z3="3.9853"
                           zFract="0.4816348"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17155"
                           xFract="0.69819968"
                           y3="2.96841"
                           yFract="0.3358221"
                           z3="5.3847"
                           zFract="0.65075626"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44251"
                           xFract="0.8419859"
                           y3="4.50135"
                           yFract="0.50924664"
                           z3="6.97532"
                           zFract="0.84298719"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.76134"
                           xFract="0.65179181"
                           y3="5.75168"
                           yFract="0.65069895"
                           z3="0.11389"
                           zFract="0.01376393"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0319"
                           xFract="0.79553278"
                           y3="7.3867"
                           yFract="0.83567201"
                           z3="1.25634"
                           zFract="0.15183225"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86198"
                           xFract="0.66317741"
                           y3="5.6514"
                           yFract="0.63935408"
                           z3="2.57598"
                           zFract="0.31131448"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03564"
                           xFract="0.79595589"
                           y3="7.50624"
                           yFract="0.8491958"
                           z3="4.00565"
                           zFract="0.48409415"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94578"
                           xFract="0.67265787"
                           y3="5.70104"
                           yFract="0.64496995"
                           z3="5.46694"
                           zFract="0.66069519"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="6.96235"
                           xFract="0.78766445"
                           y3="7.49257"
                           yFract="0.84764929"
                           z3="6.84488"
                           zFract="0.82722315"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s4s8;s9;;s10;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12;s18;;s14s16;;s16s19s21;s22;s2s7s8s20;s20s25;s2s4s8s9s20s22s25s26;s22;s4s6s10s12s22s24s28;s24s28s29;s12s18s30;s14s21;s8s10s14s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s20;;s20s37s38;s11s38s39;s24s40;s11s41;s24s30s42;;s20s22s26s28s38s39s40s44;s11s28s45;s11s22s24s28s30s40s41s42s46;s11s13s17s43s47;s26s32s44;s49;s26s28s32s44s46s49s50;s5s34s51;s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03915"
                           xFract="0.00442912"
                           y3="8.65404"
                           yFract="0.97904869"
                           z3="8.1961"
                           zFract="0.99052191"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47443"
                           xFract="0.16680519"
                           y3="1.17048"
                           yFract="0.13241872"
                           z3="1.30749"
                           zFract="0.15801387"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09272"
                           xFract="0.0104896"
                           y3="8.53616"
                           yFract="0.96571269"
                           z3="2.68115"
                           zFract="0.32402458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45309"
                           xFract="0.16439095"
                           y3="1.38867"
                           yFract="0.15710299"
                           z3="4.19639"
                           zFract="0.50714562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74531"
                           xFract="0.98937425"
                           y3="8.4681"
                           yFract="0.95801293"
                           z3="5.51867"
                           zFract="0.66694691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57984"
                           xFract="0.17873043"
                           y3="1.29681"
                           yFract="0.14671068"
                           z3="6.80197"
                           zFract="0.82203735"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22085"
                           xFract="0.0249852"
                           y3="2.83542"
                           yFract="0.32077668"
                           z3="0.0735"
                           zFract="0.00888268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46588"
                           xFract="0.16583791"
                           y3="4.6648"
                           yFract="0.52773807"
                           z3="1.40749"
                           zFract="0.17009916"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03951"
                           xFract="0.00446984"
                           y3="2.89296"
                           yFract="0.3272863"
                           z3="2.84416"
                           zFract="0.3437248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26485"
                           xFract="0.14309499"
                           y3="4.69725"
                           yFract="0.5314092"
                           z3="4.25047"
                           zFract="0.51368135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83612"
                           xFract="0.99964776"
                           y3="2.92752"
                           yFract="0.33119614"
                           z3="5.61659"
                           zFract="0.67878082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.14689"
                           xFract="0.12974994"
                           y3="4.58561"
                           yFract="0.51877915"
                           z3="6.91889"
                           zFract="0.83616747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75504"
                           xFract="0.99047502"
                           y3="6.23151"
                           yFract="0.70498307"
                           z3="8.26883"
                           zFract="0.99931154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73625"
                           xFract="0.1964254"
                           y3="7.22903"
                           yFract="0.81783449"
                           z3="1.44193"
                           zFract="0.17426133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07577"
                           xFract="0.00857201"
                           y3="6.12287"
                           yFract="0.69269241"
                           z3="2.76285"
                           zFract="0.33389825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68949"
                           xFract="0.19113535"
                           y3="7.26288"
                           yFract="0.82166401"
                           z3="4.29015"
                           zFract="0.51847679"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59642"
                           xFract="0.97253003"
                           y3="6.12082"
                           yFract="0.69246049"
                           z3="5.73396"
                           zFract="0.69296532"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6202"
                           xFract="0.18329644"
                           y3="7.11147"
                           yFract="0.80453469"
                           z3="6.97449"
                           zFract="0.84288688"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17096"
                           xFract="0.35873699"
                           y3="8.80974"
                           yFract="0.99666334"
                           z3="8.1342"
                           zFract="0.98304112"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26563"
                           xFract="0.48257917"
                           y3="1.65441"
                           yFract="0.18716668"
                           z3="1.2212"
                           zFract="0.14758548"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05762"
                           xFract="0.34591461"
                           y3="8.80758"
                           yFract="0.99641898"
                           z3="3.00292"
                           zFract="0.36291139"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15443"
                           xFract="0.4699989"
                           y3="1.94526"
                           yFract="0.22007112"
                           z3="4.12774"
                           zFract="0.49884908"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.22433"
                           xFract="0.36477484"
                           y3="8.81716"
                           yFract="0.99750278"
                           z3="5.52951"
                           zFract="0.66825695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25363"
                           xFract="0.48122159"
                           y3="1.8333"
                           yFract="0.20740486"
                           z3="6.79036"
                           zFract="0.82063425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.59725"
                           xFract="0.29383204"
                           y3="3.21701"
                           yFract="0.36394672"
                           z3="0.01077"
                           zFract="0.00130159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32867"
                           xFract="0.48971101"
                           y3="4.14695"
                           yFract="0.46915267"
                           z3="1.44293"
                           zFract="0.17438218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.53804"
                           xFract="0.28713349"
                           y3="2.85695"
                           yFract="0.32321241"
                           z3="2.57689"
                           zFract="0.31142446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78595"
                           xFract="0.54144401"
                           y3="4.2083"
                           yFract="0.47609332"
                           z3="4.24145"
                           zFract="0.51259125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66898"
                           xFract="0.301947"
                           y3="3.19781"
                           yFract="0.36177458"
                           z3="5.52407"
                           zFract="0.66759952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55869"
                           xFract="0.51573363"
                           y3="4.34602"
                           yFract="0.49167385"
                           z3="6.80722"
                           zFract="0.82267183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00489"
                           xFract="0.33994916"
                           y3="5.72514"
                           yFract="0.64769643"
                           z3="8.05462"
                           zFract="0.97342365"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20683"
                           xFract="0.47592701"
                           y3="7.34947"
                           yFract="0.8314601"
                           z3="1.4848"
                           zFract="0.17944229"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.1187"
                           xFract="0.35282471"
                           y3="5.60697"
                           yFract="0.63432763"
                           z3="3.09218"
                           zFract="0.37369872"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65369"
                           xFract="0.52648117"
                           y3="7.40378"
                           yFract="0.8376043"
                           z3="4.19925"
                           zFract="0.50749126"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03125"
                           xFract="0.34293132"
                           y3="5.65291"
                           yFract="0.63952491"
                           z3="5.63535"
                           zFract="0.68104802"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56219"
                           xFract="0.51612959"
                           y3="7.20953"
                           yFract="0.81562841"
                           z3="6.93536"
                           zFract="0.83815791"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.62965"
                           xFract="0.63689346"
                           y3="0.20777"
                           yFract="0.02350543"
                           z3="0.03541"
                           zFract="0.0042794"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63077"
                           xFract="0.86328413"
                           y3="1.42246"
                           yFract="0.16092572"
                           z3="1.51771"
                           zFract="0.18341955"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75932"
                           xFract="0.65156328"
                           y3="0.34631"
                           yFract="0.03917874"
                           z3="2.54512"
                           zFract="0.30758497"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.58502"
                           xFract="0.85810834"
                           y3="1.4392"
                           yFract="0.16281955"
                           z3="4.0805"
                           zFract="0.49313999"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7371"
                           xFract="0.64904949"
                           y3="0.32683"
                           yFract="0.03697493"
                           z3="5.59983"
                           zFract="0.67675533"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64476"
                           xFract="0.86486685"
                           y3="1.44857"
                           yFract="0.16387959"
                           z3="6.91623"
                           zFract="0.835846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98723"
                           xFract="0.67734719"
                           y3="3.00126"
                           yFract="0.33953849"
                           z3="8.25279"
                           zFract="0.99737306"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54033"
                           xFract="0.85305247"
                           y3="4.46789"
                           yFract="0.50546125"
                           z3="1.27356"
                           zFract="0.15391334"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05084"
                           xFract="0.68454352"
                           y3="2.9176"
                           yFract="0.33007387"
                           z3="2.61865"
                           zFract="0.31647127"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39551"
                           xFract="0.8366687"
                           y3="4.42366"
                           yFract="0.50045742"
                           z3="3.98853"
                           zFract="0.48202515"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17059"
                           xFract="0.69809107"
                           y3="2.96289"
                           yFract="0.33519762"
                           z3="5.39518"
                           zFract="0.65202279"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45104"
                           xFract="0.84295092"
                           y3="4.47857"
                           yFract="0.5066695"
                           z3="6.98102"
                           zFract="0.84367605"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.76913"
                           xFract="0.65267311"
                           y3="5.75925"
                           yFract="0.65155536"
                           z3="0.10675"
                           zFract="0.01290104"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.03734"
                           xFract="0.79614822"
                           y3="7.38665"
                           yFract="0.83566635"
                           z3="1.25272"
                           zFract="0.15139476"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87545"
                           xFract="0.6647013"
                           y3="5.63783"
                           yFract="0.63781888"
                           z3="2.5706"
                           zFract="0.3106643"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03364"
                           xFract="0.79572963"
                           y3="7.50361"
                           yFract="0.84889827"
                           z3="4.0015"
                           zFract="0.48359262"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94643"
                           xFract="0.67273141"
                           y3="5.71126"
                           yFract="0.64612616"
                           z3="5.46177"
                           zFract="0.66007038"/>
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                           id="a54"
                           x3="6.98199"
                           xFract="0.78988636"
                           y3="7.49189"
                           yFract="0.84757236"
                           z3="6.85576"
                           zFract="0.82853803"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s4;s9;;s10;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s14s16;;s16s19s21;s22;s2s7s8s20;s20s25;s2s4s8s9s20s22s25s26;s22;s4s6s10s12s22s24s28;s24s28s29;s12s18s30;s14s21;s8s10s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s20;;s20s37s38;s11s38s39;s24s40;s11s41;s24s30s42;;s20s22s26s28s38s39s40s44;s11s28s45;s11s22s24s28s30s40s41s42s46;s11s13s17s43s47;s26s32s44;s49;s26s28s32s44s46s49s50;s5s34s51;s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03667"
                           xFract="0.00414855"
                           y3="8.65361"
                           yFract="0.97900005"
                           z3="8.17191"
                           zFract="0.98759848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46425"
                           xFract="0.1656535"
                           y3="1.17856"
                           yFract="0.13333283"
                           z3="1.3204"
                           zFract="0.15957408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08754"
                           xFract="0.00990357"
                           y3="8.53495"
                           yFract="0.9655758"
                           z3="2.70272"
                           zFract="0.32663137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44989"
                           xFract="0.16402893"
                           y3="1.38194"
                           yFract="0.15634161"
                           z3="4.21105"
                           zFract="0.50891733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73307"
                           xFract="0.98798951"
                           y3="8.46825"
                           yFract="0.9580299"
                           z3="5.50773"
                           zFract="0.66562478"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57739"
                           xFract="0.17845326"
                           y3="1.29126"
                           yFract="0.1460828"
                           z3="6.80263"
                           zFract="0.82211711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21742"
                           xFract="0.02459716"
                           y3="2.83054"
                           yFract="0.3202246"
                           z3="0.05446"
                           zFract="0.00658165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46757"
                           xFract="0.1660291"
                           y3="4.66821"
                           yFract="0.52812385"
                           z3="1.4172"
                           zFract="0.17127264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05309"
                           xFract="0.00600618"
                           y3="2.88614"
                           yFract="0.32651474"
                           z3="2.85553"
                           zFract="0.34509889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26065"
                           xFract="0.14261983"
                           y3="4.70499"
                           yFract="0.53228484"
                           z3="4.25155"
                           zFract="0.51381187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83677"
                           xFract="0.9997213"
                           y3="2.93124"
                           yFract="0.33161699"
                           z3="5.60501"
                           zFract="0.67738134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.14055"
                           xFract="0.12903268"
                           y3="4.58413"
                           yFract="0.51861171"
                           z3="6.91255"
                           zFract="0.83540126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77031"
                           xFract="0.99220255"
                           y3="6.2326"
                           yFract="0.70510639"
                           z3="8.26711"
                           zFract="0.99910367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72938"
                           xFract="0.19564819"
                           y3="7.25175"
                           yFract="0.82040485"
                           z3="1.44962"
                           zFract="0.17519069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07323"
                           xFract="0.00828465"
                           y3="6.12621"
                           yFract="0.69307028"
                           z3="2.75158"
                           zFract="0.33253624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68135"
                           xFract="0.19021446"
                           y3="7.25485"
                           yFract="0.82075556"
                           z3="4.29523"
                           zFract="0.51909072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59668"
                           xFract="0.97255944"
                           y3="6.10029"
                           yFract="0.69013789"
                           z3="5.72807"
                           zFract="0.69225349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61694"
                           xFract="0.18292763"
                           y3="7.11347"
                           yFract="0.80476096"
                           z3="6.96864"
                           zFract="0.84217989"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16751"
                           xFract="0.35834668"
                           y3="8.7972"
                           yFract="0.99524467"
                           z3="8.14791"
                           zFract="0.98469802"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26405"
                           xFract="0.48240043"
                           y3="1.64793"
                           yFract="0.18643359"
                           z3="1.2159"
                           zFract="0.14694496"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04092"
                           xFract="0.3440253"
                           y3="8.81364"
                           yFract="0.99710456"
                           z3="3.01106"
                           zFract="0.36389513"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13841"
                           xFract="0.46818652"
                           y3="1.95096"
                           yFract="0.22071597"
                           z3="4.13279"
                           zFract="0.49945938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.23363"
                           xFract="0.36582697"
                           y3="8.81666"
                           yFract="0.99744622"
                           z3="5.52392"
                           zFract="0.66758139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24795"
                           xFract="0.480579"
                           y3="1.84112"
                           yFract="0.20828955"
                           z3="6.78646"
                           zFract="0.82016292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.60244"
                           xFract="0.29441919"
                           y3="3.21667"
                           yFract="0.36390825"
                           z3="0.00125"
                           zFract="0.00015107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34451"
                           xFract="0.49150302"
                           y3="4.16158"
                           yFract="0.47080779"
                           z3="1.45955"
                           zFract="0.17639075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5398"
                           xFract="0.28733261"
                           y3="2.86135"
                           yFract="0.32371019"
                           z3="2.59838"
                           zFract="0.31402159"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78802"
                           xFract="0.54167819"
                           y3="4.21073"
                           yFract="0.47636823"
                           z3="4.23993"
                           zFract="0.51240756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67391"
                           xFract="0.30250474"
                           y3="3.2024"
                           yFract="0.36229386"
                           z3="5.50666"
                           zFract="0.66549547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56803"
                           xFract="0.51679028"
                           y3="4.35881"
                           yFract="0.49312081"
                           z3="6.81967"
                           zFract="0.82417645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0046"
                           xFract="0.33991635"
                           y3="5.73517"
                           yFract="0.64883115"
                           z3="8.0517"
                           zFract="0.97307076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.1910"
                           xFract="0.47413613"
                           y3="7.33416"
                           yFract="0.82972805"
                           z3="1.48868"
                           zFract="0.1799112"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11197"
                           xFract="0.35206333"
                           y3="5.59935"
                           yFract="0.63346556"
                           z3="3.10341"
                           zFract="0.37505589"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64278"
                           xFract="0.5252469"
                           y3="7.39185"
                           yFract="0.83625464"
                           z3="4.17455"
                           zFract="0.5045062"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03378"
                           xFract="0.34321754"
                           y3="5.64992"
                           yFract="0.63918664"
                           z3="5.62652"
                           zFract="0.67998089"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55638"
                           xFract="0.5154723"
                           y3="7.2112"
                           yFract="0.81581734"
                           z3="6.92737"
                           zFract="0.8371923"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.62399"
                           xFract="0.63625313"
                           y3="0.22584"
                           yFract="0.02554973"
                           z3="0.02699"
                           zFract="0.00326182"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63365"
                           xFract="0.86360995"
                           y3="1.42128"
                           yFract="0.16079222"
                           z3="1.52838"
                           zFract="0.18470905"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77463"
                           xFract="0.65329533"
                           y3="0.35383"
                           yFract="0.04002949"
                           z3="2.55443"
                           zFract="0.30871011"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.59222"
                           xFract="0.85892289"
                           y3="1.45786"
                           yFract="0.16493059"
                           z3="4.07915"
                           zFract="0.49297684"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73257"
                           xFract="0.648537"
                           y3="0.32413"
                           yFract="0.03666947"
                           z3="5.59166"
                           zFract="0.67576796"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.64015"
                           xFract="0.86434531"
                           y3="1.42719"
                           yFract="0.16146083"
                           z3="6.92134"
                           zFract="0.83646355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99516"
                           xFract="0.67824433"
                           y3="3.00285"
                           yFract="0.33971837"
                           z3="8.25696"
                           zFract="0.99787702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55659"
                           xFract="0.854892"
                           y3="4.46123"
                           yFract="0.50470779"
                           z3="1.26972"
                           zFract="0.15344926"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03676"
                           xFract="0.68295062"
                           y3="2.92932"
                           yFract="0.33139978"
                           z3="2.60819"
                           zFract="0.31520715"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39078"
                           xFract="0.83613359"
                           y3="4.41618"
                           yFract="0.49961119"
                           z3="3.99206"
                           zFract="0.48245176"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17058"
                           xFract="0.69808994"
                           y3="2.95536"
                           yFract="0.33434573"
                           z3="5.40777"
                           zFract="0.65354433"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4593"
                           xFract="0.84388539"
                           y3="4.45508"
                           yFract="0.50401203"
                           z3="6.98715"
                           zFract="0.84441688"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77686"
                           xFract="0.65354762"
                           y3="5.76635"
                           yFract="0.6523586"
                           z3="0.09932"
                           zFract="0.0120031"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.04331"
                           xFract="0.79682362"
                           y3="7.38749"
                           yFract="0.83576138"
                           z3="1.24999"
                           zFract="0.15106483"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88846"
                           xFract="0.66617315"
                           y3="5.62535"
                           yFract="0.63640699"
                           z3="2.56593"
                           zFract="0.31009991"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03229"
                           xFract="0.7955769"
                           y3="7.5008"
                           yFract="0.84858037"
                           z3="3.99722"
                           zFract="0.48307537"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94805"
                           xFract="0.67291468"
                           y3="5.72307"
                           yFract="0.64746225"
                           z3="5.45703"
                           zFract="0.65949754"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.00187"
                           xFract="0.79213543"
                           y3="7.49129"
                           yFract="0.84750448"
                           z3="6.86752"
                           zFract="0.82995926"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s4;s9;;s10;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s14s16;;s16s19s21;s22;s2s7s8s20;s20s25;s2s4s8s9s20s22s25s26;s22;s4s6s10s12s22s24s28;s24s28s29;s12s18s30;s14s21;s8s10s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s20;;s20s37s38;s11s38s39;s24s40;s11s41;s24s30s42;;s20s22s26s28s38s39s40s44;s11s28s45;s11s22s24s28s30s40s41s42s46;s11s13s17s43s47;s26s32s44;s49;s26s28s32s44s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03425"
                           xFract="0.00387477"
                           y3="8.65317"
                           yFract="0.97895027"
                           z3="8.14815"
                           zFract="0.98472702"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4545"
                           xFract="0.16455047"
                           y3="1.18642"
                           yFract="0.13422205"
                           z3="1.33328"
                           zFract="0.16113067"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08212"
                           xFract="0.0092904"
                           y3="8.53434"
                           yFract="0.96550679"
                           z3="2.72494"
                           zFract="0.32931672"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44638"
                           xFract="0.16363184"
                           y3="1.37458"
                           yFract="0.15550896"
                           z3="4.22621"
                           zFract="0.51074946"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72156"
                           xFract="0.98668736"
                           y3="8.46994"
                           yFract="0.95822109"
                           z3="5.49655"
                           zFract="0.66427365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57453"
                           xFract="0.1781297"
                           y3="1.28586"
                           yFract="0.14547189"
                           z3="6.80338"
                           zFract="0.82220775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21319"
                           xFract="0.02411861"
                           y3="2.82589"
                           yFract="0.31969853"
                           z3="0.03549"
                           zFract="0.00428907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46832"
                           xFract="0.16611395"
                           y3="4.67209"
                           yFract="0.5285628"
                           z3="1.42723"
                           zFract="0.17248479"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0679"
                           xFract="0.00768166"
                           y3="2.88079"
                           yFract="0.32590948"
                           z3="2.86606"
                           zFract="0.34637147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2555"
                           xFract="0.1420372"
                           y3="4.71179"
                           yFract="0.53305414"
                           z3="4.25257"
                           zFract="0.51393514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8379"
                           xFract="0.99984914"
                           y3="2.93529"
                           yFract="0.33207517"
                           z3="5.59254"
                           zFract="0.67587431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.13475"
                           xFract="0.12837652"
                           y3="4.58265"
                           yFract="0.51844427"
                           z3="6.9063"
                           zFract="0.83464593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.78476"
                           xFract="0.9938373"
                           y3="6.23272"
                           yFract="0.70511996"
                           z3="8.26634"
                           zFract="0.99901062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72302"
                           xFract="0.19492867"
                           y3="7.27485"
                           yFract="0.82301819"
                           z3="1.45673"
                           zFract="0.17604995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06904"
                           xFract="0.00781063"
                           y3="6.12926"
                           yFract="0.69341533"
                           z3="2.74036"
                           zFract="0.33118027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67292"
                           xFract="0.18926075"
                           y3="7.24691"
                           yFract="0.81985729"
                           z3="4.30039"
                           zFract="0.51971432"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59675"
                           xFract="0.97256736"
                           y3="6.07962"
                           yFract="0.68779946"
                           z3="5.72027"
                           zFract="0.69131084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61377"
                           xFract="0.182569"
                           y3="7.11805"
                           yFract="0.8052791"
                           z3="6.96128"
                           zFract="0.84129042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16301"
                           xFract="0.35783759"
                           y3="8.78457"
                           yFract="0.99381581"
                           z3="8.16149"
                           zFract="0.9863392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26132"
                           xFract="0.48209157"
                           y3="1.64238"
                           yFract="0.1858057"
                           z3="1.21139"
                           zFract="0.14639991"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02421"
                           xFract="0.34213487"
                           y3="8.82046"
                           yFract="0.99787612"
                           z3="3.0183"
                           zFract="0.36477011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12331"
                           xFract="0.46647823"
                           y3="1.95484"
                           yFract="0.22115492"
                           z3="4.13765"
                           zFract="0.50004673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.24223"
                           xFract="0.3667999"
                           y3="8.81611"
                           yFract="0.99738399"
                           z3="5.51854"
                           zFract="0.6669312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24237"
                           xFract="0.47994772"
                           y3="1.84901"
                           yFract="0.20918216"
                           z3="6.7832"
                           zFract="0.81976894"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.6090"
                           xFract="0.29516134"
                           y3="3.21491"
                           yFract="0.36370914"
                           z3="8.2654"
                           zFract="0.99889701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3597"
                           xFract="0.4932215"
                           y3="4.1768"
                           yFract="0.47252966"
                           z3="1.47567"
                           zFract="0.1783389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.54209"
                           xFract="0.28759168"
                           y3="2.86667"
                           yFract="0.32431206"
                           z3="2.62047"
                           zFract="0.31669123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78732"
                           xFract="0.541599"
                           y3="4.21416"
                           yFract="0.47675627"
                           z3="4.23689"
                           zFract="0.51204016"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67856"
                           xFract="0.3030308"
                           y3="3.20686"
                           yFract="0.36279843"
                           z3="5.48948"
                           zFract="0.66341922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.57737"
                           xFract="0.51784694"
                           y3="4.37043"
                           yFract="0.49443541"
                           z3="6.83265"
                           zFract="0.82574512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00545"
                           xFract="0.34001251"
                           y3="5.7445"
                           yFract="0.64988667"
                           z3="8.05113"
                           zFract="0.97300188"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.17655"
                           xFract="0.47250138"
                           y3="7.31812"
                           yFract="0.82791342"
                           z3="1.49259"
                           zFract="0.18038373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10578"
                           xFract="0.35136305"
                           y3="5.59235"
                           yFract="0.63267364"
                           z3="3.11365"
                           zFract="0.37629343"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63141"
                           xFract="0.52396059"
                           y3="7.37917"
                           yFract="0.83482012"
                           z3="4.14945"
                           zFract="0.50147279"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0368"
                           xFract="0.3435592"
                           y3="5.64781"
                           yFract="0.63894794"
                           z3="5.61658"
                           zFract="0.67877961"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55031"
                           xFract="0.51478559"
                           y3="7.21337"
                           yFract="0.81606284"
                           z3="6.91862"
                           zFract="0.83613484"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61965"
                           xFract="0.63576214"
                           y3="0.24364"
                           yFract="0.02756348"
                           z3="0.01774"
                           zFract="0.00214393"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63624"
                           xFract="0.86390296"
                           y3="1.41957"
                           yFract="0.16059877"
                           z3="1.53735"
                           zFract="0.1857931"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7894"
                           xFract="0.65496629"
                           y3="0.36057"
                           yFract="0.040792"
                           z3="2.56495"
                           zFract="0.30998148"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.59852"
                           xFract="0.85963562"
                           y3="1.47499"
                           yFract="0.16686854"
                           z3="4.07846"
                           zFract="0.49289345"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7285"
                           xFract="0.64807656"
                           y3="0.32153"
                           yFract="0.03637533"
                           z3="5.58293"
                           zFract="0.67471291"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.63414"
                           xFract="0.86366538"
                           y3="1.40534"
                           yFract="0.1589889"
                           z3="6.92666"
                           zFract="0.83710649"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00347"
                           xFract="0.67918446"
                           y3="3.00342"
                           yFract="0.33978286"
                           z3="8.26132"
                           zFract="0.99840394"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.57356"
                           xFract="0.85681185"
                           y3="4.45431"
                           yFract="0.50392492"
                           z3="1.26622"
                           zFract="0.15302628"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.02291"
                           xFract="0.68138374"
                           y3="2.94032"
                           yFract="0.33264423"
                           z3="2.59782"
                           zFract="0.31395391"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38743"
                           xFract="0.83575459"
                           y3="4.40934"
                           yFract="0.49883737"
                           z3="3.99587"
                           zFract="0.48291221"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17139"
                           xFract="0.69818158"
                           y3="2.94593"
                           yFract="0.3332789"
                           z3="5.42234"
                           zFract="0.65530516"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46723"
                           xFract="0.84478253"
                           y3="4.43113"
                           yFract="0.50130252"
                           z3="6.99363"
                           zFract="0.84520001"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78457"
                           xFract="0.65441987"
                           y3="5.77299"
                           yFract="0.6531098"
                           z3="0.09168"
                           zFract="0.01107979"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.04975"
                           xFract="0.79755219"
                           y3="7.38927"
                           yFract="0.83596276"
                           z3="1.24813"
                           zFract="0.15084005"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90106"
                           xFract="0.66759861"
                           y3="5.61414"
                           yFract="0.63513878"
                           z3="2.56198"
                           zFract="0.30962254"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03152"
                           xFract="0.79548979"
                           y3="7.49779"
                           yFract="0.84823984"
                           z3="3.99284"
                           zFract="0.48254603"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95067"
                           xFract="0.67321109"
                           y3="5.73636"
                           yFract="0.64896577"
                           z3="5.45281"
                           zFract="0.65898754"/>
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                           id="a54"
                           x3="7.02172"
                           xFract="0.7943811"
                           y3="7.49077"
                           yFract="0.84744565"
                           z3="6.88005"
                           zFract="0.83147354"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;s2s4;s9;;s10;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s14s16;;s16s19s21;s22;s6s12s24;s20;s2s4s8s9s20s22s26;s22;s4s6s10s12s22s24s28;s24s28s29;s12s18s25s30;s14s21;s8s10s16s26s28s32;s21s23s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s20;;s20s37s38;s11s38s39;s24s40;s11s41;s24s30s42;;s20s22s26s28s38s39s40s44;s11s17s28s45;s11s22s24s28s30s40s41s42s46;s11s13s17s43s47;s26s32s44;s49;s26s28s32s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03205"
                           xFract="0.00362588"
                           y3="8.65272"
                           yFract="0.97889936"
                           z3="8.12513"
                           zFract="0.98194499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44519"
                           xFract="0.16349721"
                           y3="1.19401"
                           yFract="0.13508072"
                           z3="1.34603"
                           zFract="0.16267154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07648"
                           xFract="0.00865233"
                           y3="8.5344"
                           yFract="0.96551358"
                           z3="2.74769"
                           zFract="0.33206612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4426"
                           xFract="0.1632042"
                           y3="1.36661"
                           yFract="0.1546073"
                           z3="4.24182"
                           zFract="0.51263597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71086"
                           xFract="0.98547685"
                           y3="8.47306"
                           yFract="0.95857407"
                           z3="5.48517"
                           zFract="0.66289834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57135"
                           xFract="0.17776994"
                           y3="1.28065"
                           yFract="0.14488247"
                           z3="6.80421"
                           zFract="0.82230806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20826"
                           xFract="0.02356087"
                           y3="2.82143"
                           yFract="0.31919397"
                           z3="0.01674"
                           zFract="0.00202308"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46827"
                           xFract="0.16610829"
                           y3="4.67629"
                           yFract="0.52903795"
                           z3="1.43739"
                           zFract="0.17371266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0839"
                           xFract="0.00949177"
                           y3="2.87704"
                           yFract="0.32548524"
                           z3="2.87561"
                           zFract="0.34752562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24935"
                           xFract="0.14134144"
                           y3="4.71759"
                           yFract="0.5337103"
                           z3="4.25347"
                           zFract="0.5140439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0002"
                           xFract="0.00002263"
                           y3="2.93951"
                           yFract="0.33255259"
                           z3="5.57941"
                           zFract="0.67428751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12973"
                           xFract="0.12780859"
                           y3="4.58117"
                           yFract="0.51827684"
                           z3="6.90023"
                           zFract="0.83391235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79829"
                           xFract="0.99536798"
                           y3="6.23184"
                           yFract="0.70502041"
                           z3="8.26657"
                           zFract="0.99903841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.71714"
                           xFract="0.19426345"
                           y3="7.29818"
                           yFract="0.82565756"
                           z3="1.46322"
                           zFract="0.17683428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0632"
                           xFract="0.00714994"
                           y3="6.13197"
                           yFract="0.69372192"
                           z3="2.72927"
                           zFract="0.32984001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66426"
                           xFract="0.18828103"
                           y3="7.23915"
                           yFract="0.81897938"
                           z3="4.30562"
                           zFract="0.52034638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59648"
                           xFract="0.97253682"
                           y3="6.05908"
                           yFract="0.68547573"
                           z3="5.71067"
                           zFract="0.69015065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61078"
                           xFract="0.18223073"
                           y3="7.12513"
                           yFract="0.80608007"
                           z3="6.95237"
                           zFract="0.84021362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15746"
                           xFract="0.35720971"
                           y3="8.7720"
                           yFract="0.99239374"
                           z3="8.17479"
                           zFract="0.98794654"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.25739"
                           xFract="0.48164697"
                           y3="1.63788"
                           yFract="0.18529661"
                           z3="1.20781"
                           zFract="0.14596726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00763"
                           xFract="0.34025914"
                           y3="8.82793"
                           yFract="0.99872121"
                           z3="3.02456"
                           zFract="0.36552665"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10941"
                           xFract="0.4649057"
                           y3="1.9568"
                           yFract="0.22137666"
                           z3="4.14227"
                           zFract="0.50060507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25006"
                           xFract="0.36768573"
                           y3="8.8155"
                           yFract="0.99731498"
                           z3="5.51342"
                           zFract="0.66631243"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23691"
                           xFract="0.47933002"
                           y3="1.85689"
                           yFract="0.21007364"
                           z3="6.78059"
                           zFract="0.81945352"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.61682"
                           xFract="0.29604603"
                           y3="3.21188"
                           yFract="0.36336635"
                           z3="8.2544"
                           zFract="0.99756763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37384"
                           xFract="0.49482119"
                           y3="4.19245"
                           yFract="0.47430018"
                           z3="1.49101"
                           zFract="0.18019278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.54488"
                           xFract="0.28790732"
                           y3="2.87293"
                           yFract="0.32502026"
                           z3="2.64291"
                           zFract="0.31940316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78407"
                           xFract="0.54123132"
                           y3="4.21848"
                           yFract="0.477245"
                           z3="4.23254"
                           zFract="0.51151445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68281"
                           xFract="0.30351161"
                           y3="3.21125"
                           yFract="0.36329508"
                           z3="5.47274"
                           zFract="0.66139614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.58662"
                           xFract="0.51889341"
                           y3="4.38079"
                           yFract="0.49560745"
                           z3="6.84596"
                           zFract="0.82735367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00731"
                           xFract="0.34022294"
                           y3="5.75307"
                           yFract="0.65085621"
                           z3="8.05287"
                           zFract="0.97321216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16359"
                           xFract="0.47103519"
                           y3="7.30148"
                           yFract="0.8260309"
                           z3="1.4966"
                           zFract="0.18086835"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10015"
                           xFract="0.35072611"
                           y3="5.58603"
                           yFract="0.63195864"
                           z3="3.12277"
                           zFract="0.3773956"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61969"
                           xFract="0.52263468"
                           y3="7.36589"
                           yFract="0.83331773"
                           z3="4.1241"
                           zFract="0.49840917"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04033"
                           xFract="0.34395856"
                           y3="5.64659"
                           yFract="0.63880991"
                           z3="5.60575"
                           zFract="0.67747077"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54414"
                           xFract="0.51408756"
                           y3="7.21603"
                           yFract="0.81636377"
                           z3="6.90914"
                           zFract="0.83498915"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61671"
                           xFract="0.63542953"
                           y3="0.26093"
                           yFract="0.02951953"
                           z3="0.00771"
                           zFract="0.00093178"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63859"
                           xFract="0.86416882"
                           y3="1.41743"
                           yFract="0.16035666"
                           z3="1.54455"
                           zFract="0.18666324"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80347"
                           xFract="0.65655806"
                           y3="0.36649"
                           yFract="0.04146174"
                           z3="2.57659"
                           zFract="0.3113882"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.60374"
                           xFract="0.86022617"
                           y3="1.49044"
                           yFract="0.16861643"
                           z3="4.07845"
                           zFract="0.49289224"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72493"
                           xFract="0.64767267"
                           y3="0.31896"
                           yFract="0.03608458"
                           z3="5.57368"
                           zFract="0.67359502"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.62677"
                           xFract="0.8628316"
                           y3="1.38335"
                           yFract="0.15650113"
                           z3="6.93197"
                           zFract="0.83774822"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01203"
                           xFract="0.68015287"
                           y3="3.00293"
                           yFract="0.33972742"
                           z3="8.26589"
                           zFract="0.99895623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59117"
                           xFract="0.8588041"
                           y3="4.44718"
                           yFract="0.50311829"
                           z3="1.26308"
                           zFract="0.1526468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00949"
                           xFract="0.67986551"
                           y3="2.9504"
                           yFract="0.3337846"
                           z3="2.58766"
                           zFract="0.31272604"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38548"
                           xFract="0.83553399"
                           y3="4.40309"
                           yFract="0.4981303"
                           z3="3.99995"
                           zFract="0.48340529"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17284"
                           xFract="0.69834562"
                           y3="2.93481"
                           yFract="0.33202087"
                           z3="5.43871"
                           zFract="0.65728352"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47475"
                           xFract="0.84563328"
                           y3="4.40699"
                           yFract="0.49857151"
                           z3="7.00035"
                           zFract="0.84601214"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79229"
                           xFract="0.65529324"
                           y3="5.77917"
                           yFract="0.65380895"
                           z3="0.08393"
                           zFract="0.01014318"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.05663"
                           xFract="0.79833053"
                           y3="7.39204"
                           yFract="0.83627613"
                           z3="1.24716"
                           zFract="0.15072282"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.91329"
                           xFract="0.66898221"
                           y3="5.60439"
                           yFract="0.63403575"
                           z3="2.55874"
                           zFract="0.30923098"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03125"
                           xFract="0.79545924"
                           y3="7.49455"
                           yFract="0.84787329"
                           z3="3.98835"
                           zFract="0.4820034"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95425"
                           xFract="0.6736161"
                           y3="5.75098"
                           yFract="0.65061976"
                           z3="5.44915"
                           zFract="0.65854522"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.04126"
                           xFract="0.7965917"
                           y3="7.49032"
                           yFract="0.84739474"
                           z3="6.89324"
                           zFract="0.83306759"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
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                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.03022"
                           xFract="0.00341885"
                           y3="8.65224"
                           yFract="0.97884505"
                           z3="8.10317"
                           zFract="0.97929106"/>
                     <atom elementType="Cu"
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                           x3="1.43631"
                           xFract="0.1624926"
                           y3="1.20133"
                           yFract="0.13590884"
                           z3="1.35856"
                           zFract="0.16418583"/>
                     <atom elementType="Cu"
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                           x3="0.07066"
                           xFract="0.00799391"
                           y3="8.53518"
                           yFract="0.96560182"
                           z3="2.77087"
                           zFract="0.33486749"/>
                     <atom elementType="Cu"
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                           x3="1.43856"
                           xFract="0.16274714"
                           y3="1.35809"
                           yFract="0.15364341"
                           z3="4.25782"
                           zFract="0.51456961"/>
                     <atom elementType="Cu"
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                           x3="8.70102"
                           xFract="0.98436363"
                           y3="8.47747"
                           yFract="0.95907298"
                           z3="5.47361"
                           zFract="0.66150128"/>
                     <atom elementType="Cu"
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                           x3="1.56796"
                           xFract="0.17738642"
                           y3="1.27566"
                           yFract="0.14431794"
                           z3="6.80507"
                           zFract="0.822412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20278"
                           xFract="0.0229409"
                           y3="2.81712"
                           yFract="0.31870637"
                           z3="8.27287"
                           zFract="0.99979979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46753"
                           xFract="0.16602458"
                           y3="4.68066"
                           yFract="0.52953234"
                           z3="1.4475"
                           zFract="0.17493448"/>
                     <atom elementType="Cu"
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                           x3="0.10098"
                           xFract="0.01142407"
                           y3="2.87494"
                           yFract="0.32524766"
                           z3="2.88406"
                           zFract="0.34854682"/>
                     <atom elementType="Cu"
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                           x3="1.2422"
                           xFract="0.14053255"
                           y3="4.72236"
                           yFract="0.53424994"
                           z3="4.25422"
                           zFract="0.51413454"/>
                     <atom elementType="Cu"
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                           x3="0.00208"
                           xFract="0.00023531"
                           y3="2.94377"
                           yFract="0.33303453"
                           z3="5.56581"
                           zFract="0.67264391"/>
                     <atom elementType="Cu"
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                           xFract="0.12735267"
                           y3="4.57967"
                           yFract="0.51810714"
                           z3="6.8944"
                           zFract="0.83320778"/>
                     <atom elementType="Cu"
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                           x3="8.81081"
                           xFract="0.99678439"
                           y3="6.22993"
                           yFract="0.70480432"
                           z3="8.26781"
                           zFract="0.99918827"/>
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                           xFract="0.19364801"
                           y3="7.32159"
                           yFract="0.82830598"
                           z3="1.46905"
                           zFract="0.17753886"/>
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                           x3="0.05573"
                           xFract="0.00630485"
                           y3="6.13434"
                           yFract="0.69399004"
                           z3="2.71839"
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                           y3="7.23163"
                           yFract="0.81812863"
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                           y3="6.03893"
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                           y3="7.13457"
                           yFract="0.80714804"
                           z3="6.94188"
                           zFract="0.83894587"/>
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                           xFract="0.3564653"
                           y3="8.75959"
                           yFract="0.99098977"
                           z3="8.18772"
                           zFract="0.98950917"/>
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                           xFract="0.4810666"
                           y3="1.63453"
                           yFract="0.18491762"
                           z3="1.20526"
                           zFract="0.14565909"/>
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                           xFract="0.3384117"
                           y3="8.83598"
                           yFract="0.99963192"
                           z3="3.02974"
                           zFract="0.36615267"/>
                     <atom elementType="Cu"
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                           x3="4.09698"
                           xFract="0.46349947"
                           y3="1.95677"
                           yFract="0.22137327"
                           z3="4.14663"
                           zFract="0.50113199"/>
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                           id="a23"
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                           xFract="0.36847765"
                           y3="8.8148"
                           yFract="0.99723579"
                           z3="5.5086"
                           zFract="0.66572992"/>
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                           xFract="0.47872816"
                           y3="1.86468"
                           yFract="0.21095494"
                           z3="6.77865"
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                           xFract="0.29705856"
                           y3="3.20776"
                           yFract="0.36290024"
                           z3="8.24297"
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                           xFract="0.49626475"
                           y3="4.2084"
                           yFract="0.47610463"
                           z3="1.50528"
                           zFract="0.18191735"/>
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                           xFract="0.28827726"
                           y3="2.88013"
                           yFract="0.32583481"
                           z3="2.66543"
                           zFract="0.32212477"/>
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                           xFract="0.54060796"
                           y3="4.22353"
                           yFract="0.47781632"
                           z3="4.22716"
                           zFract="0.51086427"/>
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                           xFract="0.30393359"
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                           yFract="0.36379172"
                           z3="5.45665"
                           zFract="0.65945162"/>
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                           xFract="0.51992291"
                           y3="4.38988"
                           yFract="0.49663582"
                           z3="6.85942"
                           zFract="0.82898035"/>
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                           xFract="0.34053066"
                           y3="5.76084"
                           yFract="0.65173524"
                           z3="8.05685"
                           zFract="0.97369316"/>
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                           y3="7.28433"
                           yFract="0.82409069"
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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s14s16;;s16s19s21;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22;s4s6s10s12s22s24s28;s24s25s28s29;s12s18s25s30;s14s21;s8s10s16s26s28s32;s21s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s24s40;s37s41;s24s30s42;;s20s22s26s28s38s39s40s44;s17s28s45;s22s24s28s30s40s41s42s46;s13s17s43s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02895"
                           xFract="0.00327517"
                           y3="8.65169"
                           yFract="0.97878283"
                           z3="8.08257"
                           zFract="0.97680149"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42788"
                           xFract="0.16153889"
                           y3="1.20836"
                           yFract="0.13670416"
                           z3="1.37077"
                           zFract="0.16566144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06471"
                           xFract="0.00732077"
                           y3="8.53674"
                           yFract="0.96577831"
                           z3="2.79434"
                           zFract="0.33770391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43428"
                           xFract="0.16226294"
                           y3="1.34907"
                           yFract="0.15262296"
                           z3="4.27411"
                           zFract="0.51653831"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69208"
                           xFract="0.98335223"
                           y3="8.48303"
                           yFract="0.95970199"
                           z3="5.46195"
                           zFract="0.66009214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56443"
                           xFract="0.17698707"
                           y3="1.27091"
                           yFract="0.14378057"
                           z3="6.80595"
                           zFract="0.82251835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19686"
                           xFract="0.02227116"
                           y3="2.8129"
                           yFract="0.31822895"
                           z3="8.25496"
                           zFract="0.99763531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46624"
                           xFract="0.16587864"
                           y3="4.68504"
                           yFract="0.53002786"
                           z3="1.45737"
                           zFract="0.17612729"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11901"
                           xFract="0.01346384"
                           y3="2.87452"
                           yFract="0.32520014"
                           z3="2.89132"
                           zFract="0.34942422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.23407"
                           xFract="0.13961278"
                           y3="4.72607"
                           yFract="0.53466966"
                           z3="4.25473"
                           zFract="0.51419618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00428"
                           xFract="0.0004842"
                           y3="2.94794"
                           yFract="0.33350629"
                           z3="5.55197"
                           zFract="0.67097131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12285"
                           xFract="0.12703025"
                           y3="4.57816"
                           yFract="0.51793631"
                           z3="6.88891"
                           zFract="0.8325443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8223"
                           xFract="0.99808428"
                           y3="6.22702"
                           yFract="0.70447511"
                           z3="8.27004"
                           zFract="0.99945777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70663"
                           xFract="0.19307443"
                           y3="7.34494"
                           yFract="0.83094762"
                           z3="1.47421"
                           zFract="0.17816246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04668"
                           xFract="0.005281"
                           y3="6.13636"
                           yFract="0.69421857"
                           z3="2.70779"
                           zFract="0.3272441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64643"
                           xFract="0.18626389"
                           y3="7.22445"
                           yFract="0.81731634"
                           z3="4.3161"
                           zFract="0.52161292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59449"
                           xFract="0.97231168"
                           y3="6.01942"
                           yFract="0.68098891"
                           z3="5.68653"
                           zFract="0.68723327"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6056"
                           xFract="0.18164471"
                           y3="7.14618"
                           yFract="0.8084615"
                           z3="6.92985"
                           zFract="0.83749201"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14333"
                           xFract="0.35561115"
                           y3="8.74749"
                           yFract="0.98962088"
                           z3="8.20015"
                           zFract="0.99101137"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24594"
                           xFract="0.48035161"
                           y3="1.63237"
                           yFract="0.18467325"
                           z3="1.20384"
                           zFract="0.14548748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97536"
                           xFract="0.33660837"
                           y3="0.00524"
                           yFract="0.00059281"
                           z3="3.03378"
                           zFract="0.36664091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.08631"
                           xFract="0.46229235"
                           y3="1.95467"
                           yFract="0.22113569"
                           z3="4.1507"
                           zFract="0.50162386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.26317"
                           xFract="0.36916889"
                           y3="8.81399"
                           yFract="0.99714415"
                           z3="5.50413"
                           zFract="0.66518971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22644"
                           xFract="0.47814553"
                           y3="1.8723"
                           yFract="0.21181701"
                           z3="6.77737"
                           zFract="0.81906437"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.63567"
                           xFract="0.29817857"
                           y3="3.20273"
                           yFract="0.36233119"
                           z3="8.23131"
                           zFract="0.99477714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39762"
                           xFract="0.49751146"
                           y3="4.22453"
                           yFract="0.47792945"
                           z3="1.51821"
                           zFract="0.18347998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55188"
                           xFract="0.28869924"
                           y3="2.88828"
                           yFract="0.32675684"
                           z3="2.68781"
                           zFract="0.32482946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7711"
                           xFract="0.539764"
                           y3="4.22918"
                           yFract="0.47845551"
                           z3="4.22103"
                           zFract="0.51012344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68965"
                           xFract="0.30428543"
                           y3="3.22008"
                           yFract="0.36429403"
                           z3="5.44138"
                           zFract="0.65760619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.60456"
                           xFract="0.520923"
                           y3="4.39765"
                           yFract="0.49751486"
                           z3="6.87283"
                           zFract="0.83060098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01342"
                           xFract="0.34091418"
                           y3="5.76781"
                           yFract="0.65252377"
                           z3="8.06291"
                           zFract="0.97442552"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14254"
                           xFract="0.46865376"
                           y3="7.26679"
                           yFract="0.82210635"
                           z3="1.50512"
                           zFract="0.18189802"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.09051"
                           xFract="0.34963552"
                           y3="5.57551"
                           yFract="0.63076849"
                           z3="3.13719"
                           zFract="0.3791383"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59573"
                           xFract="0.51992404"
                           y3="7.33793"
                           yFract="0.83015456"
                           z3="4.07318"
                           zFract="0.49225535"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04893"
                           xFract="0.34493149"
                           y3="5.64671"
                           yFract="0.63882349"
                           z3="5.58239"
                           zFract="0.67464765"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53208"
                           xFract="0.51272319"
                           y3="7.22283"
                           yFract="0.81713307"
                           z3="6.88839"
                           zFract="0.83248145"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61515"
                           xFract="0.63525305"
                           y3="0.29325"
                           yFract="0.03317595"
                           z3="8.26004"
                           zFract="0.99824924"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.64289"
                           xFract="0.86465529"
                           y3="1.41219"
                           yFract="0.15976385"
                           z3="1.5535"
                           zFract="0.18774488"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8288"
                           xFract="0.65942369"
                           y3="0.37587"
                           yFract="0.04252292"
                           z3="2.60275"
                           zFract="0.31454971"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.61043"
                           xFract="0.86098303"
                           y3="1.51595"
                           yFract="0.17150243"
                           z3="4.08049"
                           zFract="0.49313878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71938"
                           xFract="0.64704479"
                           y3="0.31371"
                           yFract="0.03549063"
                           z3="5.55376"
                           zFract="0.67118764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.60804"
                           xFract="0.86071264"
                           y3="1.34021"
                           yFract="0.15162061"
                           z3="6.94181"
                           zFract="0.83893741"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02936"
                           xFract="0.68211344"
                           y3="2.99854"
                           yFract="0.33923077"
                           z3="0.00121"
                           zFract="0.00014623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62788"
                           xFract="0.86295718"
                           y3="4.43241"
                           yFract="0.50144733"
                           z3="1.25798"
                           zFract="0.15203045"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98483"
                           xFract="0.67707568"
                           y3="2.96707"
                           yFract="0.33567051"
                           z3="2.56851"
                           zFract="0.31041171"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38557"
                           xFract="0.83554417"
                           y3="4.39212"
                           yFract="0.49688924"
                           z3="4.00882"
                           zFract="0.48447726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17687"
                           xFract="0.69880154"
                           y3="2.90844"
                           yFract="0.32903758"
                           z3="5.47583"
                           zFract="0.66176957"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48836"
                           xFract="0.847173"
                           y3="4.35929"
                           yFract="0.49317512"
                           z3="7.01407"
                           zFract="0.84767024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80793"
                           xFract="0.65706263"
                           y3="5.79027"
                           yFract="0.65506472"
                           z3="0.06842"
                           zFract="0.00826875"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07146"
                           xFract="0.80000828"
                           y3="7.40061"
                           yFract="0.83724567"
                           z3="1.24781"
                           zFract="0.15080137"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93707"
                           xFract="0.67167249"
                           y3="5.58987"
                           yFract="0.63239307"
                           z3="2.55446"
                           zFract="0.30871373"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.0318"
                           xFract="0.79552147"
                           y3="7.48731"
                           yFract="0.84705422"
                           z3="3.97919"
                           zFract="0.48089639"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96412"
                           xFract="0.67473271"
                           y3="5.78339"
                           yFract="0.65428637"
                           z3="5.44371"
                           zFract="0.65788778"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.07847"
                           xFract="0.80080134"
                           y3="7.48952"
                           yFract="0.84730424"
                           z3="6.92099"
                           zFract="0.83642126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s2s4;s21;s16;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22;s4s6s10s12s22s24s28;s24s25s28s29;s12s18s25s30;s14;s8s10s16s26s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s24s40;s37s41;s20s26;s43;s20s22s26s28s38s39s40s43s44;s17s28s45;s22s24s28s30s40s41s42s46;s13s17s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02841"
                           xFract="0.00321408"
                           y3="8.65105"
                           yFract="0.97871043"
                           z3="8.0636"
                           zFract="0.97450891"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41991"
                           xFract="0.16063723"
                           y3="1.21513"
                           yFract="0.13747006"
                           z3="1.38256"
                           zFract="0.16708629"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0587"
                           xFract="0.00664085"
                           y3="8.53911"
                           yFract="0.96604643"
                           z3="2.81797"
                           zFract="0.34055966"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42978"
                           xFract="0.16175384"
                           y3="1.33963"
                           yFract="0.151555"
                           z3="4.29062"
                           zFract="0.51853359"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68403"
                           xFract="0.98244152"
                           y3="8.48959"
                           yFract="0.96044414"
                           z3="5.45026"
                           zFract="0.65867937"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56088"
                           xFract="0.17658545"
                           y3="1.26643"
                           yFract="0.14327374"
                           z3="6.80681"
                           zFract="0.82262228"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19067"
                           xFract="0.02157087"
                           y3="2.80869"
                           yFract="0.31775266"
                           z3="8.23766"
                           zFract="0.99554456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46452"
                           xFract="0.16568405"
                           y3="4.6893"
                           yFract="0.5305098"
                           z3="1.46686"
                           zFract="0.17727419"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13782"
                           xFract="0.01559185"
                           y3="2.87572"
                           yFract="0.3253359"
                           z3="2.89731"
                           zFract="0.35014812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22505"
                           xFract="0.13859233"
                           y3="4.72871"
                           yFract="0.53496833"
                           z3="4.25495"
                           zFract="0.51422277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00675"
                           xFract="0.00076364"
                           y3="2.95194"
                           yFract="0.33395882"
                           z3="5.53808"
                           zFract="0.66929266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12136"
                           xFract="0.12686168"
                           y3="4.57664"
                           yFract="0.51776435"
                           z3="6.88383"
                           zFract="0.83193036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83278"
                           xFract="0.9992699"
                           y3="6.22314"
                           yFract="0.70403616"
                           z3="8.27322"
                           zFract="0.99984208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70187"
                           xFract="0.19253593"
                           y3="7.36805"
                           yFract="0.8335621"
                           z3="1.47869"
                           zFract="0.17870388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03611"
                           xFract="0.0040852"
                           y3="6.13806"
                           yFract="0.69441089"
                           z3="2.69755"
                           zFract="0.32600656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63738"
                           xFract="0.18524004"
                           y3="7.21765"
                           yFract="0.81654705"
                           z3="4.32126"
                           zFract="0.52223652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.59253"
                           xFract="0.97208994"
                           y3="6.00081"
                           yFract="0.67888353"
                           z3="5.67233"
                           zFract="0.68551716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60355"
                           xFract="0.18141279"
                           y3="7.15972"
                           yFract="0.80999331"
                           z3="6.91636"
                           zFract="0.83586171"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1349"
                           xFract="0.35465745"
                           y3="8.73578"
                           yFract="0.9882961"
                           z3="8.21202"
                           zFract="0.99244589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23849"
                           xFract="0.47950877"
                           y3="1.63142"
                           yFract="0.18456578"
                           z3="1.2036"
                           zFract="0.14545847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95995"
                           xFract="0.33486501"
                           y3="0.01409"
                           yFract="0.00159403"
                           z3="3.03664"
                           zFract="0.36698655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07764"
                           xFract="0.46131149"
                           y3="1.95048"
                           yFract="0.22066167"
                           z3="4.15448"
                           zFract="0.50208068"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.26836"
                           xFract="0.36975604"
                           y3="8.81306"
                           yFract="0.99703894"
                           z3="5.50003"
                           zFract="0.66469421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22147"
                           xFract="0.47758327"
                           y3="1.87965"
                           yFract="0.21264853"
                           z3="6.77672"
                           zFract="0.81898582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.64635"
                           xFract="0.29938682"
                           y3="3.19697"
                           yFract="0.36167955"
                           z3="8.2196"
                           zFract="0.99336196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40664"
                           xFract="0.49853191"
                           y3="4.24071"
                           yFract="0.47975992"
                           z3="1.52953"
                           zFract="0.18484804"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.55602"
                           xFract="0.28916761"
                           y3="2.89737"
                           yFract="0.32778521"
                           z3="2.70982"
                           zFract="0.32748943"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76206"
                           xFract="0.53874128"
                           y3="4.23524"
                           yFract="0.47914109"
                           z3="4.21444"
                           zFract="0.50932702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69205"
                           xFract="0.30455695"
                           y3="3.22465"
                           yFract="0.36481104"
                           z3="5.42711"
                           zFract="0.65588162"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.61307"
                           xFract="0.52188575"
                           y3="4.40411"
                           yFract="0.49824569"
                           z3="6.88598"
                           zFract="0.8321902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0173"
                           xFract="0.34135313"
                           y3="5.77399"
                           yFract="0.65322293"
                           z3="8.07087"
                           zFract="0.97538751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.13455"
                           xFract="0.46774983"
                           y3="7.24896"
                           yFract="0.82008921"
                           z3="1.50968"
                           zFract="0.18244911"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0864"
                           xFract="0.34917055"
                           y3="5.57135"
                           yFract="0.63029786"
                           z3="3.14226"
                           zFract="0.37975103"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58371"
                           xFract="0.51856419"
                           y3="7.32354"
                           yFract="0.82852659"
                           z3="4.04793"
                           zFract="0.48920381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05401"
                           xFract="0.3455062"
                           y3="5.6480"
                           yFract="0.63896943"
                           z3="5.57038"
                           zFract="0.67319621"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52642"
                           xFract="0.51208286"
                           y3="7.22694"
                           yFract="0.81759804"
                           z3="6.87729"
                           zFract="0.83113999"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61647"
                           xFract="0.63540238"
                           y3="0.3080"
                           yFract="0.03484465"
                           z3="8.24804"
                           zFract="0.99679901"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.64496"
                           xFract="0.86488947"
                           y3="1.40928"
                           yFract="0.15943464"
                           z3="1.55525"
                           zFract="0.18795637"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83978"
                           xFract="0.66066588"
                           y3="0.37934"
                           yFract="0.04291549"
                           z3="2.61703"
                           zFract="0.31627549"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.61171"
                           xFract="0.86112783"
                           y3="1.52592"
                           yFract="0.17263035"
                           z3="4.08246"
                           zFract="0.49337686"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71745"
                           xFract="0.64682645"
                           y3="0.31093"
                           yFract="0.03517613"
                           z3="5.54316"
                           zFract="0.6699066"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.59676"
                           xFract="0.85943651"
                           y3="1.31966"
                           yFract="0.14929575"
                           z3="6.9460"
                           zFract="0.83944379"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03786"
                           xFract="0.68307507"
                           y3="2.99458"
                           yFract="0.33878277"
                           z3="0.00655"
                           zFract="0.00079159"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64674"
                           xFract="0.86509085"
                           y3="4.42482"
                           yFract="0.50058865"
                           z3="1.25609"
                           zFract="0.15180204"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97398"
                           xFract="0.67584819"
                           y3="2.97333"
                           yFract="0.33637871"
                           z3="2.55978"
                           zFract="0.30935667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38744"
                           xFract="0.83575572"
                           y3="4.38725"
                           yFract="0.49633829"
                           z3="4.0136"
                           zFract="0.48505493"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17904"
                           xFract="0.69904704"
                           y3="2.89372"
                           yFract="0.32737228"
                           z3="5.49605"
                           zFract="0.66421322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49437"
                           xFract="0.84785293"
                           y3="4.33628"
                           yFract="0.49057195"
                           z3="7.02084"
                           zFract="0.84848841"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81595"
                           xFract="0.65796995"
                           y3="5.79527"
                           yFract="0.65563038"
                           z3="0.06087"
                           zFract="0.00735631"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.07931"
                           xFract="0.80089637"
                           y3="7.4064"
                           yFract="0.83790071"
                           z3="1.24938"
                           zFract="0.15099111"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94881"
                           xFract="0.67300066"
                           y3="5.58537"
                           yFract="0.63188397"
                           z3="2.5534"
                           zFract="0.30858563"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03244"
                           xFract="0.79559387"
                           y3="7.48327"
                           yFract="0.84659716"
                           z3="3.97456"
                           zFract="0.48033684"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97022"
                           xFract="0.67542282"
                           y3="5.80071"
                           yFract="0.65624582"
                           z3="5.44195"
                           zFract="0.65767508"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.09569"
                           xFract="0.80274947"
                           y3="7.48906"
                           yFract="0.8472522"
                           z3="6.93522"
                           zFract="0.83814099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;;s3s8;s3s8s10s14;s3s10s15;s5s13;s1s12s16;s18;;s2s4;s21;s16;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22;s4s6s10s12s22s24s28;s24s25s28s29;s12s18s25s30;s14;s8s10s16s26s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s24s40;s37s41;s20s26;s43;s20s22s26s28s38s39s40s43s44;s17s28s45;s22s24s28s30s40s41s42s46;s13s17s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s13s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02877"
                           xFract="0.00325481"
                           y3="8.65028"
                           yFract="0.97862332"
                           z3="8.04654"
                           zFract="0.97244716"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4124"
                           xFract="0.15978761"
                           y3="1.22165"
                           yFract="0.13820769"
                           z3="1.39388"
                           zFract="0.16845435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0527"
                           xFract="0.00596206"
                           y3="8.54229"
                           yFract="0.96640619"
                           z3="2.84159"
                           zFract="0.3434142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42511"
                           xFract="0.16122552"
                           y3="1.32985"
                           yFract="0.15044857"
                           z3="4.30724"
                           zFract="0.52054216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67689"
                           xFract="0.98163376"
                           y3="8.49701"
                           yFract="0.96128358"
                           z3="5.43863"
                           zFract="0.65727385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55739"
                           xFract="0.17619062"
                           y3="1.26226"
                           yFract="0.14280197"
                           z3="6.80765"
                           zFract="0.8227238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18433"
                           xFract="0.02085362"
                           y3="2.80442"
                           yFract="0.31726959"
                           z3="8.22109"
                           zFract="0.99354203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46248"
                           xFract="0.16545326"
                           y3="4.69331"
                           yFract="0.53096346"
                           z3="1.47581"
                           zFract="0.17835582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1572"
                           xFract="0.01778435"
                           y3="2.87847"
                           yFract="0.32564701"
                           z3="2.90199"
                           zFract="0.35071372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21523"
                           xFract="0.13748138"
                           y3="4.73031"
                           yFract="0.53514934"
                           z3="4.25479"
                           zFract="0.51420343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00946"
                           xFract="0.00107023"
                           y3="2.95567"
                           yFract="0.3343808"
                           z3="5.52435"
                           zFract="0.66763335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12135"
                           xFract="0.12686055"
                           y3="4.57515"
                           yFract="0.51759578"
                           z3="6.8792"
                           zFract="0.83137082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00304"
                           xFract="0.00034392"
                           y3="6.21837"
                           yFract="0.70349652"
                           z3="0.00275"
                           zFract="0.00033235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69731"
                           xFract="0.19202004"
                           y3="7.39078"
                           yFract="0.83613359"
                           z3="1.48252"
                           zFract="0.17916674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0241"
                           xFract="0.00272648"
                           y3="6.13948"
                           yFract="0.69457154"
                           z3="2.68773"
                           zFract="0.32481979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62829"
                           xFract="0.18421167"
                           y3="7.21131"
                           yFract="0.81582979"
                           z3="4.32627"
                           zFract="0.52284199"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58978"
                           xFract="0.97177883"
                           y3="5.9833"
                           yFract="0.67690258"
                           z3="5.65699"
                           zFract="0.68366327"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60194"
                           xFract="0.18123065"
                           y3="7.1749"
                           yFract="0.81171065"
                           z3="6.90152"
                           zFract="0.83406825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1257"
                           xFract="0.35361663"
                           y3="8.72458"
                           yFract="0.98702902"
                           z3="8.22325"
                           zFract="0.99380307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.22998"
                           xFract="0.47854602"
                           y3="1.63161"
                           yFract="0.18458727"
                           z3="1.20457"
                           zFract="0.1455757"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94517"
                           xFract="0.33319292"
                           y3="0.02318"
                           yFract="0.0026224"
                           z3="3.03829"
                           zFract="0.36718596"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07119"
                           xFract="0.46058179"
                           y3="1.94418"
                           yFract="0.21994894"
                           z3="4.15798"
                           zFract="0.50250367"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2726"
                           xFract="0.37023572"
                           y3="8.81198"
                           yFract="0.99691676"
                           z3="5.49631"
                           zFract="0.66424464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2167"
                           xFract="0.47704363"
                           y3="1.88665"
                           yFract="0.21344045"
                           z3="6.77667"
                           zFract="0.81897978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.65762"
                           xFract="0.30066182"
                           y3="3.19066"
                           yFract="0.36096569"
                           z3="8.20802"
                           zFract="0.99196248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41341"
                           xFract="0.49929782"
                           y3="4.25689"
                           yFract="0.4815904"
                           z3="1.53902"
                           zFract="0.18599493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56054"
                           xFract="0.28967896"
                           y3="2.90736"
                           yFract="0.3289154"
                           z3="2.73128"
                           zFract="0.33008293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75177"
                           xFract="0.53757716"
                           y3="4.24154"
                           yFract="0.47985382"
                           z3="4.20766"
                           zFract="0.50850764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69367"
                           xFract="0.30474022"
                           y3="3.22939"
                           yFract="0.36534729"
                           z3="5.41399"
                           zFract="0.65429604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62118"
                           xFract="0.52280325"
                           y3="4.40927"
                           yFract="0.49882945"
                           z3="6.8987"
                           zFract="0.83372745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02146"
                           xFract="0.34182376"
                           y3="5.77944"
                           yFract="0.6538395"
                           z3="8.0805"
                           zFract="0.97655133"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12829"
                           xFract="0.46704163"
                           y3="7.23096"
                           yFract="0.81805283"
                           z3="1.51443"
                           zFract="0.18302316"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.08264"
                           xFract="0.34874517"
                           y3="5.56793"
                           yFract="0.62991095"
                           z3="3.14579"
                           zFract="0.38017764"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57183"
                           xFract="0.51722019"
                           y3="7.30908"
                           yFract="0.8268907"
                           z3="4.02303"
                           zFract="0.48619458"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05959"
                           xFract="0.34613748"
                           y3="5.65006"
                           yFract="0.63920248"
                           z3="5.55849"
                           zFract="0.67175927"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52114"
                           xFract="0.51148553"
                           y3="7.23146"
                           yFract="0.8181094"
                           z3="6.86587"
                           zFract="0.82975985"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61907"
                           xFract="0.63569652"
                           y3="0.32167"
                           yFract="0.03639116"
                           z3="8.23557"
                           zFract="0.99529197"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.64704"
                           xFract="0.86512479"
                           y3="1.40629"
                           yFract="0.15909637"
                           z3="1.55524"
                           zFract="0.18795516"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84947"
                           xFract="0.66176213"
                           y3="0.38203"
                           yFract="0.04321981"
                           z3="2.63196"
                           zFract="0.31807983"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.61153"
                           xFract="0.86110747"
                           y3="1.53406"
                           yFract="0.17355125"
                           z3="4.08496"
                           zFract="0.49367899"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71608"
                           xFract="0.64667146"
                           y3="0.30798"
                           yFract="0.03484239"
                           z3="5.53218"
                           zFract="0.66857963"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.58426"
                           xFract="0.85802236"
                           y3="1.30017"
                           yFract="0.14709081"
                           z3="6.94952"
                           zFract="0.83986919"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04608"
                           xFract="0.68400501"
                           y3="2.98942"
                           yFract="0.33819901"
                           z3="0.0122"
                           zFract="0.0014744"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66574"
                           xFract="0.86724036"
                           y3="4.41714"
                           yFract="0.4997198"
                           z3="1.25469"
                           zFract="0.15163284"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96436"
                           xFract="0.67475986"
                           y3="2.97802"
                           yFract="0.3369093"
                           z3="2.55178"
                           zFract="0.30838985"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39036"
                           xFract="0.83608607"
                           y3="4.38269"
                           yFract="0.4958224"
                           z3="4.01857"
                           zFract="0.48565557"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1811"
                           xFract="0.69928009"
                           y3="2.87835"
                           yFract="0.32563344"
                           z3="5.51699"
                           zFract="0.66674388"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49983"
                           xFract="0.84847063"
                           y3="4.31418"
                           yFract="0.48807173"
                           z3="7.02737"
                           zFract="0.84927758"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82416"
                           xFract="0.65889876"
                           y3="5.79997"
                           yFract="0.6561621"
                           z3="0.05359"
                           zFract="0.0064765"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08737"
                           xFract="0.80180821"
                           y3="7.41319"
                           yFract="0.83866887"
                           z3="1.25175"
                           zFract="0.15127754"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96061"
                           xFract="0.67433562"
                           y3="5.58282"
                           yFract="0.63159549"
                           z3="2.55306"
                           zFract="0.30854454"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.0332"
                           xFract="0.79567985"
                           y3="7.47894"
                           yFract="0.8461073"
                           z3="3.96992"
                           zFract="0.47977608"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97695"
                           xFract="0.6761842"
                           y3="5.81847"
                           yFract="0.65825504"
                           z3="5.44083"
                           zFract="0.65753973"/>
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                           id="a54"
                           x3="7.11176"
                           xFract="0.8045675"
                           y3="7.48849"
                           yFract="0.84718771"
                           z3="6.94945"
                           zFract="0.83986073"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;s3s8s10s13s14;s3s10s15;s5;s1s12s16;s18;;s2s4;s21;s16;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22;s4s6s10s12s22s24s28;s24s25;s12s18s25s30;s14;s8s10s16s26s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s24s40;s37s41;s20s26;s43;s20s22s26s28s38s39s40s43s44;s17s28s45;s22s24s28s30s40s41s42s46;s17s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03021"
                           xFract="0.00341772"
                           y3="8.64936"
                           yFract="0.97851923"
                           z3="8.03163"
                           zFract="0.97064525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40537"
                           xFract="0.15899229"
                           y3="1.22792"
                           yFract="0.13891702"
                           z3="1.40464"
                           zFract="0.16975472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04676"
                           xFract="0.00529005"
                           y3="8.5463"
                           yFract="0.96685985"
                           z3="2.86505"
                           zFract="0.34624941"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4203"
                           xFract="0.16068135"
                           y3="1.31983"
                           yFract="0.14931498"
                           z3="4.32388"
                           zFract="0.52255315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67063"
                           xFract="0.98092555"
                           y3="8.50514"
                           yFract="0.96220334"
                           z3="5.42716"
                           zFract="0.65588767"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55404"
                           xFract="0.17581162"
                           y3="1.25842"
                           yFract="0.14236755"
                           z3="6.80846"
                           zFract="0.82282169"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17801"
                           xFract="0.02013862"
                           y3="2.80001"
                           yFract="0.31677068"
                           z3="8.20535"
                           zFract="0.9916398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46025"
                           xFract="0.16520098"
                           y3="4.69697"
                           yFract="0.53137752"
                           z3="1.48411"
                           zFract="0.1793589"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1769"
                           xFract="0.02001305"
                           y3="2.88262"
                           yFract="0.32611651"
                           z3="2.90537"
                           zFract="0.3511222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.20474"
                           xFract="0.13629462"
                           y3="4.73091"
                           yFract="0.53521722"
                           z3="4.25418"
                           zFract="0.51412971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01237"
                           xFract="0.00139944"
                           y3="2.95909"
                           yFract="0.33476771"
                           z3="5.51097"
                           zFract="0.66601634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12291"
                           xFract="0.12703703"
                           y3="4.57372"
                           yFract="0.51743401"
                           z3="6.87506"
                           zFract="0.83087049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01163"
                           xFract="0.00131572"
                           y3="6.21276"
                           yFract="0.70286185"
                           z3="0.00758"
                           zFract="0.00091606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69286"
                           xFract="0.19151661"
                           y3="7.41297"
                           yFract="0.83864398"
                           z3="1.48573"
                           zFract="0.17955468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01077"
                           xFract="0.00121843"
                           y3="6.14066"
                           yFract="0.69470503"
                           z3="2.67837"
                           zFract="0.32368861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61923"
                           xFract="0.1831867"
                           y3="7.20545"
                           yFract="0.81516684"
                           z3="4.33106"
                           zFract="0.52342088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58617"
                           xFract="0.97137042"
                           y3="5.96708"
                           yFract="0.67506758"
                           z3="5.64075"
                           zFract="0.68170062"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60081"
                           xFract="0.18110281"
                           y3="7.19143"
                           yFract="0.81358072"
                           z3="6.88547"
                           zFract="0.83212856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11587"
                           xFract="0.35250455"
                           y3="8.71397"
                           yFract="0.98582869"
                           z3="8.23376"
                           zFract="0.99507323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.22049"
                           xFract="0.4774724"
                           y3="1.63289"
                           yFract="0.18473208"
                           z3="1.20673"
                           zFract="0.14583674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93113"
                           xFract="0.33160454"
                           y3="0.03239"
                           yFract="0.00366434"
                           z3="3.03872"
                           zFract="0.36723792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06712"
                           xFract="0.46012134"
                           y3="1.93581"
                           yFract="0.21900202"
                           z3="4.1612"
                           zFract="0.50289281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27586"
                           xFract="0.37060453"
                           y3="8.81076"
                           yFract="0.99677874"
                           z3="5.49297"
                           zFract="0.66384099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21217"
                           xFract="0.47653114"
                           y3="1.8932"
                           yFract="0.21418147"
                           z3="6.77717"
                           zFract="0.8190402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.66928"
                           xFract="0.30198094"
                           y3="3.18396"
                           yFract="0.3602077"
                           z3="8.19669"
                           zFract="0.99059322"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41779"
                           xFract="0.49979334"
                           y3="4.27299"
                           yFract="0.48341183"
                           z3="1.54652"
                           zFract="0.18690132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56542"
                           xFract="0.29023105"
                           y3="2.91823"
                           yFract="0.33014514"
                           z3="2.75201"
                           zFract="0.33258821"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74059"
                           xFract="0.53631234"
                           y3="4.24793"
                           yFract="0.48057674"
                           z3="4.20092"
                           zFract="0.50769309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69446"
                           xFract="0.3048296"
                           y3="3.23432"
                           yFract="0.36590503"
                           z3="5.40213"
                           zFract="0.65286272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62883"
                           xFract="0.52366871"
                           y3="4.41313"
                           yFract="0.49926614"
                           z3="6.91081"
                           zFract="0.83519097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02572"
                           xFract="0.3423057"
                           y3="5.78421"
                           yFract="0.65437914"
                           z3="8.09156"
                           zFract="0.97788796"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12374"
                           xFract="0.46652688"
                           y3="7.2129"
                           yFract="0.81600967"
                           z3="1.51934"
                           zFract="0.18361654"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.07909"
                           xFract="0.34834355"
                           y3="5.56524"
                           yFract="0.62960663"
                           z3="3.14769"
                           zFract="0.38040726"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56021"
                           xFract="0.51590559"
                           y3="7.2947"
                           yFract="0.82526386"
                           z3="3.99865"
                           zFract="0.48324819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06565"
                           xFract="0.34682306"
                           y3="5.65284"
                           yFract="0.63951699"
                           z3="5.54695"
                           zFract="0.67036463"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5163"
                           xFract="0.51093797"
                           y3="7.23636"
                           yFract="0.81866374"
                           z3="6.85425"
                           zFract="0.82835554"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.62283"
                           xFract="0.6361219"
                           y3="0.33421"
                           yFract="0.03780984"
                           z3="8.22277"
                           zFract="0.99374506"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.64917"
                           xFract="0.86536576"
                           y3="1.40329"
                           yFract="0.15875698"
                           z3="1.55354"
                           zFract="0.18774971"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85779"
                           xFract="0.66270339"
                           y3="0.38397"
                           yFract="0.04343929"
                           z3="2.64741"
                           zFract="0.319947"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.60992"
                           xFract="0.86092533"
                           y3="1.54044"
                           yFract="0.17427303"
                           z3="4.08788"
                           zFract="0.49403188"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71525"
                           xFract="0.64657756"
                           y3="0.30481"
                           yFract="0.03448376"
                           z3="5.52086"
                           zFract="0.66721158"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5706"
                           xFract="0.85647698"
                           y3="1.28196"
                           yFract="0.14503067"
                           z3="6.95226"
                           zFract="0.84020032"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05392"
                           xFract="0.68489196"
                           y3="2.98306"
                           yFract="0.33747949"
                           z3="0.01821"
                           zFract="0.00220073"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.68475"
                           xFract="0.86939099"
                           y3="4.40935"
                           yFract="0.4988385"
                           z3="1.25381"
                           zFract="0.15152649"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95608"
                           xFract="0.67382313"
                           y3="2.98107"
                           yFract="0.33725436"
                           z3="2.54464"
                           zFract="0.30752696"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39416"
                           xFract="0.83651597"
                           y3="4.37836"
                           yFract="0.49533254"
                           z3="4.02371"
                           zFract="0.48627676"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18288"
                           xFract="0.69948147"
                           y3="2.86258"
                           yFract="0.32384935"
                           z3="5.5384"
                           zFract="0.66933134"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50471"
                           xFract="0.84902271"
                           y3="4.29324"
                           yFract="0.48570275"
                           z3="7.03356"
                           zFract="0.85002566"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8326"
                           xFract="0.65985359"
                           y3="5.80443"
                           yFract="0.65666667"
                           z3="0.04666"
                           zFract="0.00563899"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09559"
                           xFract="0.80273816"
                           y3="7.42095"
                           yFract="0.83954678"
                           z3="1.25487"
                           zFract="0.1516546"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97256"
                           xFract="0.67568755"
                           y3="5.58225"
                           yFract="0.631531"
                           z3="2.55339"
                           zFract="0.30858442"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03398"
                           xFract="0.79576809"
                           y3="7.47432"
                           yFract="0.84558463"
                           z3="3.96531"
                           zFract="0.47921895"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98419"
                           xFract="0.67700327"
                           y3="5.83643"
                           yFract="0.66028689"
                           z3="5.44033"
                           zFract="0.6574793"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.12655"
                           xFract="0.80624072"
                           y3="7.48774"
                           yFract="0.84710286"
                           z3="6.9635"
                           zFract="0.84155871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;s3s8s10s13s14;s3s10s15;s5;s1s12s16;s18;;s2s4;s21;s16;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22s26;s4s6s10s12s22s24s27s28;s24s25;s12s18s25s30;s14;s8s10s16s26s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26;s43;s20s26s28s38s39s40s43s44;s17s28s45;s22s24s28s30s40s41s42s46;s17s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s34s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03284"
                           xFract="0.00371525"
                           y3="8.6483"
                           yFract="0.97839931"
                           z3="8.01904"
                           zFract="0.96912371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39885"
                           xFract="0.15825467"
                           y3="1.23397"
                           yFract="0.13960147"
                           z3="1.41478"
                           zFract="0.17098017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04098"
                           xFract="0.00463615"
                           y3="8.55112"
                           yFract="0.96740515"
                           z3="2.88818"
                           zFract="0.34904474"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41541"
                           xFract="0.16012814"
                           y3="1.30967"
                           yFract="0.14816556"
                           z3="4.34043"
                           zFract="0.52455327"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66518"
                           xFract="0.98030898"
                           y3="8.51384"
                           yFract="0.96318759"
                           z3="5.41599"
                           zFract="0.65453774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55091"
                           xFract="0.17545752"
                           y3="1.25493"
                           yFract="0.14197272"
                           z3="6.80922"
                           zFract="0.82291354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17184"
                           xFract="0.0194406"
                           y3="2.79536"
                           yFract="0.31624462"
                           z3="8.19052"
                           zFract="0.98984755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45793"
                           xFract="0.16493851"
                           y3="4.7002"
                           yFract="0.53174294"
                           z3="1.49166"
                           zFract="0.18027134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19667"
                           xFract="0.02224967"
                           y3="2.88801"
                           yFract="0.32672629"
                           z3="2.90747"
                           zFract="0.35137599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19376"
                           xFract="0.13505243"
                           y3="4.73056"
                           yFract="0.53517763"
                           z3="4.25303"
                           zFract="0.51399073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01548"
                           xFract="0.00175128"
                           y3="2.96212"
                           yFract="0.3351105"
                           z3="5.49811"
                           zFract="0.66446218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.12608"
                           xFract="0.12739566"
                           y3="4.57241"
                           yFract="0.5172858"
                           z3="6.87146"
                           zFract="0.83043542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01941"
                           xFract="0.00219589"
                           y3="6.20644"
                           yFract="0.70214685"
                           z3="0.01308"
                           zFract="0.00158076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68839"
                           xFract="0.19101091"
                           y3="7.43447"
                           yFract="0.84107632"
                           z3="1.48837"
                           zFract="0.17987373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83547"
                           xFract="0.99957423"
                           y3="6.14166"
                           yFract="0.69481816"
                           z3="2.66953"
                           zFract="0.32262027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61025"
                           xFract="0.18217077"
                           y3="7.20014"
                           yFract="0.8145661"
                           z3="4.33554"
                           zFract="0.5239623"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58163"
                           xFract="0.97085681"
                           y3="5.95231"
                           yFract="0.67339662"
                           z3="5.62387"
                           zFract="0.67966063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60018"
                           xFract="0.18103153"
                           y3="7.20902"
                           yFract="0.81557072"
                           z3="6.86837"
                           zFract="0.83006198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10555"
                           xFract="0.35133702"
                           y3="8.70403"
                           yFract="0.98470416"
                           z3="8.24353"
                           zFract="0.99625396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.21015"
                           xFract="0.47630261"
                           y3="1.63515"
                           yFract="0.18498776"
                           z3="1.21008"
                           zFract="0.1462416"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91793"
                           xFract="0.3301112"
                           y3="0.04163"
                           yFract="0.00470968"
                           z3="3.03794"
                           zFract="0.36714366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06555"
                           xFract="0.45994373"
                           y3="1.92542"
                           yFract="0.21782658"
                           z3="4.16418"
                           zFract="0.50325295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27815"
                           xFract="0.3708636"
                           y3="8.80937"
                           yFract="0.99662148"
                           z3="5.49001"
                           zFract="0.66348327"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20787"
                           xFract="0.47604467"
                           y3="1.89921"
                           yFract="0.21486139"
                           z3="6.77817"
                           zFract="0.81916105"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.68115"
                           xFract="0.30332381"
                           y3="3.17703"
                           yFract="0.3594237"
                           z3="8.18573"
                           zFract="0.98926867"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41969"
                           xFract="0.50000829"
                           y3="4.28893"
                           yFract="0.48521515"
                           z3="1.5519"
                           zFract="0.18755151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57063"
                           xFract="0.29082047"
                           y3="2.92993"
                           yFract="0.33146879"
                           z3="2.77188"
                           zFract="0.33498955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.72886"
                           xFract="0.5349853"
                           y3="4.25425"
                           yFract="0.48129173"
                           z3="4.19445"
                           zFract="0.50691117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69443"
                           xFract="0.3048262"
                           y3="3.23946"
                           yFract="0.36648653"
                           z3="5.3916"
                           zFract="0.65159014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.63596"
                           xFract="0.52447534"
                           y3="4.41574"
                           yFract="0.49956142"
                           z3="6.92219"
                           zFract="0.83656628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02993"
                           xFract="0.34278198"
                           y3="5.78836"
                           yFract="0.65484864"
                           z3="8.1038"
                           zFract="0.9793672"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12088"
                           xFract="0.46620332"
                           y3="7.19491"
                           yFract="0.81397442"
                           z3="1.52438"
                           zFract="0.18422564"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0756"
                           xFract="0.34794872"
                           y3="5.56326"
                           yFract="0.62938263"
                           z3="3.14794"
                           zFract="0.38043747"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54894"
                           xFract="0.5146306"
                           y3="7.28056"
                           yFract="0.82366418"
                           z3="3.97495"
                           zFract="0.48038397"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07215"
                           xFract="0.34755842"
                           y3="5.6563"
                           yFract="0.63990843"
                           z3="5.53599"
                           zFract="0.66904008"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51194"
                           xFract="0.51044471"
                           y3="7.24157"
                           yFract="0.81925316"
                           z3="6.84255"
                           zFract="0.82694156"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.62756"
                           xFract="0.63665701"
                           y3="0.34557"
                           yFract="0.03909502"
                           z3="8.20977"
                           zFract="0.99217397"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65137"
                           xFract="0.86561465"
                           y3="1.40033"
                           yFract="0.15842211"
                           z3="1.55024"
                           zFract="0.1873509"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86468"
                           xFract="0.66348287"
                           y3="0.38522"
                           yFract="0.0435807"
                           z3="2.66326"
                           zFract="0.32186252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.60689"
                           xFract="0.86058254"
                           y3="1.54516"
                           yFract="0.17480701"
                           z3="4.09108"
                           zFract="0.49441861"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71496"
                           xFract="0.64654475"
                           y3="0.30139"
                           yFract="0.03409685"
                           z3="5.50921"
                           zFract="0.66580364"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55589"
                           xFract="0.85481281"
                           y3="1.2652"
                           yFract="0.14313458"
                           z3="6.95416"
                           zFract="0.84042994"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06126"
                           xFract="0.68572235"
                           y3="2.97551"
                           yFract="0.33662534"
                           z3="0.02459"
                           zFract="0.00297177"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.70361"
                           xFract="0.87152466"
                           y3="4.40147"
                           yFract="0.49794702"
                           z3="1.25346"
                           zFract="0.15148419"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94923"
                           xFract="0.67304818"
                           y3="2.98244"
                           yFract="0.33740935"
                           z3="2.53843"
                           zFract="0.30677646"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39868"
                           xFract="0.83702733"
                           y3="4.37417"
                           yFract="0.49485852"
                           z3="4.02899"
                           zFract="0.48691486"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18425"
                           xFract="0.69963646"
                           y3="2.84664"
                           yFract="0.32204602"
                           z3="5.56002"
                           zFract="0.67194417"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50903"
                           xFract="0.84951144"
                           y3="4.27369"
                           yFract="0.48349102"
                           z3="7.03927"
                           zFract="0.85071573"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84132"
                           xFract="0.66084011"
                           y3="5.80871"
                           yFract="0.65715087"
                           z3="0.04017"
                           zFract="0.00485466"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10391"
                           xFract="0.80367941"
                           y3="7.42966"
                           yFract="0.84053216"
                           z3="1.25868"
                           zFract="0.15211505"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98473"
                           xFract="0.67706436"
                           y3="5.58363"
                           yFract="0.63168713"
                           z3="2.55438"
                           zFract="0.30870406"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03472"
                           xFract="0.79585181"
                           y3="7.46939"
                           yFract="0.84502689"
                           z3="3.96073"
                           zFract="0.47866545"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9918"
                           xFract="0.67786421"
                           y3="5.85437"
                           yFract="0.66231648"
                           z3="5.44044"
                           zFract="0.65749259"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.13994"
                           xFract="0.80775556"
                           y3="7.48675"
                           yFract="0.84699086"
                           z3="6.97719"
                           zFract="0.84321319"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s12s16;s18;;s2s4;s21;s16;s22;s6s7s12s24;s20;s2s4s8s9s20s22s26;s22s26;s4s10s12s22s24s27s28;s24s25;s12s18s25s30;s14;s8s10s16s26s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33;s19s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26;s15s43;s20s26s28s38s39s40s43s44;s15s17s28s45;s24s28s30s40s41s42s46;s17s47;s26s32s44;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s34s51;s17s28s30s34s36s46s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03677"
                           xFract="0.00415986"
                           y3="8.64709"
                           yFract="0.97826243"
                           z3="8.00893"
                           zFract="0.96790189"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39283"
                           xFract="0.15757362"
                           y3="1.23983"
                           yFract="0.14026442"
                           z3="1.42426"
                           zFract="0.17212586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03543"
                           xFract="0.00400827"
                           y3="8.55674"
                           yFract="0.96804095"
                           z3="2.9108"
                           zFract="0.35177843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41048"
                           xFract="0.1595704"
                           y3="1.29948"
                           yFract="0.14701275"
                           z3="4.35679"
                           zFract="0.52653042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66047"
                           xFract="0.97977613"
                           y3="8.52297"
                           yFract="0.96422048"
                           z3="5.40525"
                           zFract="0.65323978"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54806"
                           xFract="0.1751351"
                           y3="1.25181"
                           yFract="0.14161975"
                           z3="6.80994"
                           zFract="0.82300055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16596"
                           xFract="0.01877538"
                           y3="2.79039"
                           yFract="0.31568235"
                           z3="8.17666"
                           zFract="0.98817253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4556"
                           xFract="0.16467491"
                           y3="4.70294"
                           yFract="0.53205292"
                           z3="1.49838"
                           zFract="0.18108347"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21624"
                           xFract="0.02446366"
                           y3="2.89444"
                           yFract="0.32745373"
                           z3="2.90834"
                           zFract="0.35148113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18248"
                           xFract="0.13377631"
                           y3="4.72935"
                           yFract="0.53504074"
                           z3="4.25128"
                           zFract="0.51377924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01874"
                           xFract="0.00212009"
                           y3="2.96474"
                           yFract="0.33540691"
                           z3="5.48591"
                           zFract="0.66298777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.13087"
                           xFract="0.12793756"
                           y3="4.57125"
                           yFract="0.51715457"
                           z3="6.86839"
                           zFract="0.8300644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02648"
                           xFract="0.00299573"
                           y3="6.19949"
                           yFract="0.70136059"
                           z3="0.01911"
                           zFract="0.0023095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68381"
                           xFract="0.19049276"
                           y3="7.45513"
                           yFract="0.84341363"
                           z3="1.49051"
                           zFract="0.18013236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81985"
                           xFract="0.99780711"
                           y3="6.14254"
                           yFract="0.69491772"
                           z3="2.66125"
                           zFract="0.3216196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60139"
                           xFract="0.18116842"
                           y3="7.19537"
                           yFract="0.81402646"
                           z3="4.33963"
                           zFract="0.52445658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57612"
                           xFract="0.97023345"
                           y3="5.93912"
                           yFract="0.67190441"
                           z3="5.6066"
                           zFract="0.6775735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60005"
                           xFract="0.18101683"
                           y3="7.22737"
                           yFract="0.81764669"
                           z3="6.85039"
                           zFract="0.82788905"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09491"
                           xFract="0.3501333"
                           y3="8.69485"
                           yFract="0.98366561"
                           z3="8.2525"
                           zFract="0.99733801"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.19907"
                           xFract="0.47504911"
                           y3="1.63825"
                           yFract="0.18533847"
                           z3="1.21454"
                           zFract="0.1467806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90565"
                           xFract="0.32872194"
                           y3="0.0508"
                           yFract="0.0057471"
                           z3="3.03599"
                           zFract="0.366908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06653"
                           xFract="0.4600546"
                           y3="1.91313"
                           yFract="0.21643619"
                           z3="4.16693"
                           zFract="0.5035853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27947"
                           xFract="0.37101294"
                           y3="8.80781"
                           yFract="0.996445"
                           z3="5.4874"
                           zFract="0.66316784"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20384"
                           xFract="0.47558875"
                           y3="1.90459"
                           yFract="0.21547004"
                           z3="6.77961"
                           zFract="0.81933508"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69306"
                           xFract="0.30467121"
                           y3="3.17001"
                           yFract="0.35862951"
                           z3="8.17526"
                           zFract="0.98800334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41914"
                           xFract="0.49994606"
                           y3="4.30467"
                           yFract="0.48699585"
                           z3="1.5551"
                           zFract="0.18793824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57621"
                           xFract="0.29145174"
                           y3="2.9424"
                           yFract="0.33287954"
                           z3="2.7908"
                           zFract="0.33727609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71688"
                           xFract="0.53362998"
                           y3="4.26037"
                           yFract="0.4819841"
                           z3="4.18841"
                           zFract="0.50618122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69358"
                           xFract="0.30473004"
                           y3="3.24477"
                           yFract="0.36708726"
                           z3="5.38247"
                           zFract="0.65048675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.64252"
                           xFract="0.52521749"
                           y3="4.41714"
                           yFract="0.4997198"
                           z3="6.93271"
                           zFract="0.83783765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03391"
                           xFract="0.34323225"
                           y3="5.79197"
                           yFract="0.65525704"
                           z3="8.11695"
                           zFract="0.98095641"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.11968"
                           xFract="0.46606756"
                           y3="7.17709"
                           yFract="0.81195841"
                           z3="1.52947"
                           zFract="0.18484078"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.07199"
                           xFract="0.34754032"
                           y3="5.56197"
                           yFract="0.62923669"
                           z3="3.1465"
                           zFract="0.38026344"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53814"
                           xFract="0.51340877"
                           y3="7.26682"
                           yFract="0.82210975"
                           z3="3.95211"
                           zFract="0.47762369"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07904"
                           xFract="0.3483379"
                           y3="5.66037"
                           yFract="0.64036887"
                           z3="5.52579"
                           zFract="0.66780738"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50809"
                           xFract="0.51000915"
                           y3="7.24704"
                           yFract="0.81987199"
                           z3="6.83093"
                           zFract="0.82553725"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.63306"
                           xFract="0.63727924"
                           y3="0.35574"
                           yFract="0.04024557"
                           z3="8.19673"
                           zFract="0.99059805"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65364"
                           xFract="0.86587146"
                           y3="1.39746"
                           yFract="0.15809742"
                           z3="1.54545"
                           zFract="0.18677201"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87008"
                           xFract="0.66409378"
                           y3="0.38582"
                           yFract="0.04364858"
                           z3="2.67939"
                           zFract="0.32381188"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.60251"
                           xFract="0.86008702"
                           y3="1.54836"
                           yFract="0.17516903"
                           z3="4.09444"
                           zFract="0.49482468"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71516"
                           xFract="0.64656737"
                           y3="0.29768"
                           yFract="0.03367713"
                           z3="5.49727"
                           zFract="0.66436066"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54025"
                           xFract="0.85304342"
                           y3="1.25003"
                           yFract="0.14141837"
                           z3="6.95515"
                           zFract="0.84054959"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06803"
                           xFract="0.68648826"
                           y3="2.96682"
                           yFract="0.33564223"
                           z3="0.03137"
                           zFract="0.00379115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.72217"
                           xFract="0.87362439"
                           y3="4.39348"
                           yFract="0.4970431"
                           z3="1.25368"
                           zFract="0.15151078"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94384"
                           xFract="0.6724384"
                           y3="2.98213"
                           yFract="0.33737428"
                           z3="2.53322"
                           zFract="0.30614682"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40374"
                           xFract="0.83759978"
                           y3="4.37005"
                           yFract="0.49439242"
                           z3="4.03437"
                           zFract="0.48756505"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18513"
                           xFract="0.69973601"
                           y3="2.83075"
                           yFract="0.32024836"
                           z3="5.58162"
                           zFract="0.6745546"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51278"
                           xFract="0.84993569"
                           y3="4.25575"
                           yFract="0.48146143"
                           z3="7.04439"
                           zFract="0.8513345"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85035"
                           xFract="0.66186169"
                           y3="5.81286"
                           yFract="0.65762037"
                           z3="0.03422"
                           zFract="0.00413558"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1123"
                           xFract="0.80462859"
                           y3="7.43929"
                           yFract="0.84162162"
                           z3="1.26314"
                           zFract="0.15265405"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9972"
                           xFract="0.67847512"
                           y3="5.58689"
                           yFract="0.63205594"
                           z3="2.55595"
                           zFract="0.3088938"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03535"
                           xFract="0.79592309"
                           y3="7.46417"
                           yFract="0.84443634"
                           z3="3.95622"
                           zFract="0.4781204"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99966"
                           xFract="0.67875342"
                           y3="5.87208"
                           yFract="0.66432005"
                           z3="5.44114"
                           zFract="0.65757719"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15185"
                           xFract="0.80910296"
                           y3="7.48546"
                           yFract="0.84684492"
                           z3="6.99038"
                           zFract="0.84480723"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s18;;s2s4;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s20s22s26;s22s26;s4s10s12s22s24s27s28;s24s25;s12s18s25s30;s14;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33s34;s19s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26;s15s43;s20s26s28s38s39s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32s44;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s34s51;s17s28s30s34s36s46s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04206"
                           xFract="0.00475833"
                           y3="8.64579"
                           yFract="0.97811535"
                           z3="8.00139"
                           zFract="0.96699066"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38734"
                           xFract="0.15695252"
                           y3="1.24553"
                           yFract="0.14090928"
                           z3="1.43302"
                           zFract="0.17318453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03017"
                           xFract="0.00341319"
                           y3="8.56313"
                           yFract="0.96876386"
                           z3="2.93272"
                           zFract="0.35442752"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40559"
                           xFract="0.15901718"
                           y3="1.28937"
                           yFract="0.14586898"
                           z3="4.37283"
                           zFract="0.5284689"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65643"
                           xFract="0.97931908"
                           y3="8.53238"
                           yFract="0.96528506"
                           z3="5.39513"
                           zFract="0.65201675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54557"
                           xFract="0.1748534"
                           y3="1.2491"
                           yFract="0.14131316"
                           z3="6.81063"
                           zFract="0.82308394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16051"
                           xFract="0.01815881"
                           y3="2.7850"
                           yFract="0.31507257"
                           z3="8.16383"
                           zFract="0.98662199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45334"
                           xFract="0.16441923"
                           y3="4.70512"
                           yFract="0.53229955"
                           z3="1.50421"
                           zFract="0.18178804"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23535"
                           xFract="0.02662561"
                           y3="2.90169"
                           yFract="0.32827394"
                           z3="2.90804"
                           zFract="0.35144488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.17109"
                           xFract="0.13248773"
                           y3="4.72737"
                           yFract="0.53481673"
                           z3="4.24884"
                           zFract="0.51348436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02214"
                           xFract="0.00250474"
                           y3="2.9669"
                           yFract="0.33565128"
                           z3="5.47454"
                           zFract="0.66161367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.13723"
                           xFract="0.12865708"
                           y3="4.57032"
                           yFract="0.51704936"
                           z3="6.86585"
                           zFract="0.82975743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03294"
                           xFract="0.00372657"
                           y3="6.19206"
                           yFract="0.70052002"
                           z3="0.02553"
                           zFract="0.00308537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67899"
                           xFract="0.18994747"
                           y3="7.47482"
                           yFract="0.8456412"
                           z3="1.49222"
                           zFract="0.18033902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80329"
                           xFract="0.99593364"
                           y3="6.14334"
                           yFract="0.69500823"
                           z3="2.65358"
                           zFract="0.32069266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5927"
                           xFract="0.18018531"
                           y3="7.19117"
                           yFract="0.81355131"
                           z3="4.34324"
                           zFract="0.52489286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.56963"
                           xFract="0.96949922"
                           y3="5.9276"
                           yFract="0.67060113"
                           z3="5.58921"
                           zFract="0.67547187"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60042"
                           xFract="0.18105869"
                           y3="7.24619"
                           yFract="0.81977583"
                           z3="6.8317"
                           zFract="0.82563031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0841"
                           xFract="0.34891034"
                           y3="8.68649"
                           yFract="0.98271983"
                           z3="8.26067"
                           zFract="0.99832538"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1874"
                           xFract="0.47372886"
                           y3="1.64207"
                           yFract="0.18577063"
                           z3="1.22008"
                           zFract="0.14745013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89435"
                           xFract="0.32744355"
                           y3="0.05982"
                           yFract="0.00676756"
                           z3="3.03291"
                           zFract="0.36653577"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07008"
                           xFract="0.46045621"
                           y3="1.89908"
                           yFract="0.21484668"
                           z3="4.16949"
                           zFract="0.50389468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27981"
                           xFract="0.3710514"
                           y3="8.80608"
                           yFract="0.99624928"
                           z3="5.48512"
                           zFract="0.6628923"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20009"
                           xFract="0.4751645"
                           y3="1.90925"
                           yFract="0.21599724"
                           z3="6.78139"
                           zFract="0.8195502"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70482"
                           xFract="0.30600165"
                           y3="3.16305"
                           yFract="0.35784211"
                           z3="8.16536"
                           zFract="0.9868069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41621"
                           xFract="0.49961459"
                           y3="4.32014"
                           yFract="0.488746"
                           z3="1.5561"
                           zFract="0.1880591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58219"
                           xFract="0.29212827"
                           y3="2.95557"
                           yFract="0.33436949"
                           z3="2.8087"
                           zFract="0.33943936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.70494"
                           xFract="0.53227918"
                           y3="4.26616"
                           yFract="0.48263913"
                           z3="4.18291"
                           zFract="0.50551653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69198"
                           xFract="0.30454903"
                           y3="3.25021"
                           yFract="0.3677027"
                           z3="5.37476"
                           zFract="0.64955498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.64848"
                           xFract="0.52589175"
                           y3="4.41738"
                           yFract="0.49974695"
                           z3="6.94228"
                           zFract="0.83899421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03755"
                           xFract="0.34364405"
                           y3="5.79511"
                           yFract="0.65561228"
                           z3="8.13077"
                           zFract="0.9826266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12007"
                           xFract="0.46611168"
                           y3="7.15957"
                           yFract="0.80997634"
                           z3="1.53453"
                           zFract="0.1854523"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06806"
                           xFract="0.34709571"
                           y3="5.56135"
                           yFract="0.62916654"
                           z3="3.14338"
                           zFract="0.37988638"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52791"
                           xFract="0.51225143"
                           y3="7.25361"
                           yFract="0.82061527"
                           z3="3.9303"
                           zFract="0.47498789"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08627"
                           xFract="0.34915584"
                           y3="5.66503"
                           yFract="0.64089607"
                           z3="5.5165"
                           zFract="0.66668466"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50479"
                           xFract="0.50963582"
                           y3="7.25271"
                           yFract="0.82051345"
                           z3="6.81949"
                           zFract="0.82415469"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.63912"
                           xFract="0.63796482"
                           y3="0.36471"
                           yFract="0.04126036"
                           z3="8.18381"
                           zFract="0.98903663"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65599"
                           xFract="0.86613732"
                           y3="1.3947"
                           yFract="0.15778517"
                           z3="1.53928"
                           zFract="0.18602635"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87399"
                           xFract="0.66453613"
                           y3="0.38585"
                           yFract="0.04365198"
                           z3="2.69569"
                           zFract="0.32578178"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.59686"
                           xFract="0.85944782"
                           y3="1.55022"
                           yFract="0.17537946"
                           z3="4.09782"
                           zFract="0.49523316"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71582"
                           xFract="0.64664204"
                           y3="0.29364"
                           yFract="0.03322008"
                           z3="5.48505"
                           zFract="0.66288384"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52383"
                           xFract="0.8511858"
                           y3="1.23653"
                           yFract="0.13989109"
                           z3="6.95522"
                           zFract="0.84055805"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07415"
                           xFract="0.68718062"
                           y3="2.95702"
                           yFract="0.33453353"
                           z3="0.03858"
                           zFract="0.0046625"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.74029"
                           xFract="0.87567434"
                           y3="4.38536"
                           yFract="0.49612447"
                           z3="1.25446"
                           zFract="0.15160505"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93992"
                           xFract="0.67199492"
                           y3="2.9802"
                           yFract="0.33715593"
                           z3="2.52904"
                           zFract="0.30564165"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40915"
                           xFract="0.83821182"
                           y3="4.36592"
                           yFract="0.49392518"
                           z3="4.03979"
                           zFract="0.48822007"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18543"
                           xFract="0.69976995"
                           y3="2.81509"
                           yFract="0.31847671"
                           z3="5.6030"
                           zFract="0.67713843"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51596"
                           xFract="0.85029545"
                           y3="4.23959"
                           yFract="0.47963322"
                           z3="7.04883"
                           zFract="0.85187108"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85971"
                           xFract="0.6629206"
                           y3="5.81694"
                           yFract="0.65808195"
                           z3="0.02886"
                           zFract="0.00348781"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12069"
                           xFract="0.80557777"
                           y3="7.44982"
                           yFract="0.8428129"
                           z3="1.26819"
                           zFract="0.15326436"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0100"
                           xFract="0.67992321"
                           y3="5.5919"
                           yFract="0.63262273"
                           z3="2.55805"
                           zFract="0.30914759"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.0358"
                           xFract="0.79597399"
                           y3="7.45867"
                           yFract="0.84381412"
                           z3="3.95179"
                           zFract="0.47758502"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00762"
                           xFract="0.67965395"
                           y3="5.88936"
                           yFract="0.66627497"
                           z3="5.44241"
                           zFract="0.65773067"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16223"
                           xFract="0.81027727"
                           y3="7.48382"
                           yFract="0.84665939"
                           z3="7.0029"
                           zFract="0.84632031"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s18;;s2s4;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s10s20s22s26;s22s26;s4s10s11s12s22s24s27s28;s24s25;s12s18s25s30;s14;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33s34;s19s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26s38;s15s43;s20s26s28s38s39s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32s44;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s34s50s51;s17s28s30s34s36s46s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04872"
                           xFract="0.00551179"
                           y3="8.64444"
                           yFract="0.97796263"
                           z3="7.99645"
                           zFract="0.96639365"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38238"
                           xFract="0.15639139"
                           y3="1.25111"
                           yFract="0.14154055"
                           z3="1.44104"
                           zFract="0.17415377"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02526"
                           xFract="0.00285771"
                           y3="8.57026"
                           yFract="0.96957049"
                           z3="2.95373"
                           zFract="0.35696664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4008"
                           xFract="0.15847528"
                           y3="1.27944"
                           yFract="0.14474558"
                           z3="4.38846"
                           zFract="0.53035783"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65294"
                           xFract="0.97892425"
                           y3="8.54194"
                           yFract="0.9663666"
                           z3="5.38581"
                           zFract="0.6508904"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5435"
                           xFract="0.17461921"
                           y3="1.24679"
                           yFract="0.14105182"
                           z3="6.8113"
                           zFract="0.82316491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1556"
                           xFract="0.01760334"
                           y3="2.77911"
                           yFract="0.31440622"
                           z3="8.15205"
                           zFract="0.98519835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45122"
                           xFract="0.16417939"
                           y3="4.70674"
                           yFract="0.53248282"
                           z3="1.50911"
                           zFract="0.18238022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25373"
                           xFract="0.02870498"
                           y3="2.90954"
                           yFract="0.32916203"
                           z3="2.90665"
                           zFract="0.35127689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15981"
                           xFract="0.1312116"
                           y3="4.72474"
                           yFract="0.5345192"
                           z3="4.24566"
                           zFract="0.51310004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02566"
                           xFract="0.00290297"
                           y3="2.96856"
                           yFract="0.33583907"
                           z3="5.46412"
                           zFract="0.66035439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.14511"
                           xFract="0.12954856"
                           y3="4.56967"
                           yFract="0.51697582"
                           z3="6.86382"
                           zFract="0.8295121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03888"
                           xFract="0.00439857"
                           y3="6.18425"
                           yFract="0.69963646"
                           z3="0.03221"
                           zFract="0.00389267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67382"
                           xFract="0.18936257"
                           y3="7.49341"
                           yFract="0.84774432"
                           z3="1.49358"
                           zFract="0.18050338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78594"
                           xFract="0.9939708"
                           y3="6.14413"
                           yFract="0.6950976"
                           z3="2.64654"
                           zFract="0.31984186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58421"
                           xFract="0.17922482"
                           y3="7.18753"
                           yFract="0.81313951"
                           z3="4.34626"
                           zFract="0.52525784"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.56217"
                           xFract="0.96865526"
                           y3="5.91785"
                           yFract="0.6694981"
                           z3="5.57195"
                           zFract="0.67338595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60128"
                           xFract="0.18115598"
                           y3="7.26525"
                           yFract="0.82193213"
                           z3="6.81248"
                           zFract="0.82330752"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07329"
                           xFract="0.34768739"
                           y3="8.6790"
                           yFract="0.98187247"
                           z3="8.2680"
                           zFract="0.99921123"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.17526"
                           xFract="0.47235544"
                           y3="1.64648"
                           yFract="0.18626954"
                           z3="1.22662"
                           zFract="0.1482405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8841"
                           xFract="0.32628395"
                           y3="0.0686"
                           yFract="0.00776085"
                           z3="3.02875"
                           zFract="0.36603302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.07615"
                           xFract="0.46114293"
                           y3="1.88343"
                           yFract="0.21307617"
                           z3="4.17189"
                           zFract="0.50418473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2792"
                           xFract="0.37098239"
                           y3="8.80418"
                           yFract="0.99603433"
                           z3="5.48314"
                           zFract="0.66265301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19664"
                           xFract="0.4747742"
                           y3="1.91309"
                           yFract="0.21643166"
                           z3="6.78346"
                           zFract="0.81980037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71626"
                           xFract="0.30729588"
                           y3="3.15628"
                           yFract="0.35707621"
                           z3="8.15612"
                           zFract="0.98569022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41107"
                           xFract="0.49903309"
                           y3="4.33528"
                           yFract="0.49045882"
                           z3="1.55495"
                           zFract="0.18792011"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58863"
                           xFract="0.29285684"
                           y3="2.96938"
                           yFract="0.33593184"
                           z3="2.82556"
                           zFract="0.34147693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6933"
                           xFract="0.53096233"
                           y3="4.2715"
                           yFract="0.48324326"
                           z3="4.17806"
                           zFract="0.50493039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68969"
                           xFract="0.30428996"
                           y3="3.2557"
                           yFract="0.36832379"
                           z3="5.36847"
                           zFract="0.64879481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.65381"
                           xFract="0.52649475"
                           y3="4.41653"
                           yFract="0.49965079"
                           z3="6.95084"
                           zFract="0.84002871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04073"
                           xFract="0.34400381"
                           y3="5.79783"
                           yFract="0.65592"
                           z3="8.14501"
                           zFract="0.98434754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12201"
                           xFract="0.46633116"
                           y3="7.14246"
                           yFract="0.80804065"
                           z3="1.53947"
                           zFract="0.18604931"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06362"
                           xFract="0.3465934"
                           y3="5.56136"
                           yFract="0.62916768"
                           z3="3.13859"
                           zFract="0.3793075"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51835"
                           xFract="0.51116989"
                           y3="7.24106"
                           yFract="0.81919547"
                           z3="3.90969"
                           zFract="0.47249712"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.09379"
                           xFract="0.35000659"
                           y3="5.67023"
                           yFract="0.64148435"
                           z3="5.50822"
                           zFract="0.665684"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50204"
                           xFract="0.50932471"
                           y3="7.25853"
                           yFract="0.82117188"
                           z3="6.80838"
                           zFract="0.82281202"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.64549"
                           xFract="0.63868547"
                           y3="0.37248"
                           yFract="0.0421394"
                           z3="8.17119"
                           zFract="0.98751147"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65838"
                           xFract="0.8664077"
                           y3="1.39207"
                           yFract="0.15748764"
                           z3="1.53186"
                           zFract="0.18512962"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8764"
                           xFract="0.66480878"
                           y3="0.38535"
                           yFract="0.04359541"
                           z3="2.71205"
                           zFract="0.32775893"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.59002"
                           xFract="0.858674"
                           y3="1.55092"
                           yFract="0.17545865"
                           z3="4.10109"
                           zFract="0.49562835"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71689"
                           xFract="0.64676309"
                           y3="0.28923"
                           yFract="0.03272116"
                           z3="5.47257"
                           zFract="0.66137559"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50687"
                           xFract="0.84926708"
                           y3="1.22472"
                           yFract="0.138555"
                           z3="6.95436"
                           zFract="0.84045412"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07958"
                           xFract="0.68779493"
                           y3="2.94619"
                           yFract="0.33330831"
                           z3="0.04622"
                           zFract="0.00558582"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.75782"
                           xFract="0.87765755"
                           y3="4.37707"
                           yFract="0.4951866"
                           z3="1.2558"
                           zFract="0.15176699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93739"
                           xFract="0.6717087"
                           y3="2.97677"
                           yFract="0.33676789"
                           z3="2.52592"
                           zFract="0.30526459"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41473"
                           xFract="0.8388431"
                           y3="4.3617"
                           yFract="0.49344776"
                           z3="4.0452"
                           zFract="0.48887388"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18509"
                           xFract="0.69973149"
                           y3="2.79982"
                           yFract="0.31674918"
                           z3="5.62397"
                           zFract="0.67967271"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51858"
                           xFract="0.85059185"
                           y3="4.22538"
                           yFract="0.47802561"
                           z3="7.05251"
                           zFract="0.85231582"/>
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                           x3="5.86942"
                           xFract="0.66401911"
                           y3="5.82099"
                           yFract="0.65854013"
                           z3="0.02415"
                           zFract="0.0029186"/>
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                           id="a50"
                           x3="7.12905"
                           xFract="0.80652355"
                           y3="7.46125"
                           yFract="0.844106"
                           z3="1.27375"
                           zFract="0.1539363"/>
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                           id="a51"
                           x3="6.02311"
                           xFract="0.68140637"
                           y3="5.59852"
                           yFract="0.63337166"
                           z3="2.56062"
                           zFract="0.30945818"/>
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                           id="a52"
                           x3="7.03605"
                           xFract="0.79600228"
                           y3="7.45292"
                           yFract="0.84316361"
                           z3="3.94747"
                           zFract="0.47706294"/>
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                           id="a53"
                           x3="6.01557"
                           xFract="0.68055335"
                           y3="5.90604"
                           yFract="0.66816201"
                           z3="5.44421"
                           zFract="0.65794821"/>
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                           id="a54"
                           x3="7.17107"
                           xFract="0.81127736"
                           y3="7.48179"
                           yFract="0.84642973"
                           z3="7.01466"
                           zFract="0.84774154"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a33" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s18;;s2s4;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s10s20s22s26;s22s26;s4s10s11s12s22s24s27s28;s24s25;s12s18s25s30;s14;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33s34;s19s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26s38;s15s43;s20s26s28s38s39s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32s44;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s34s50s51;s17s28s30s34s36s46s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05671"
                           xFract="0.00641571"
                           y3="8.64312"
                           yFract="0.97781329"
                           z3="7.99413"
                           zFract="0.96611327"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37797"
                           xFract="0.15589248"
                           y3="1.25661"
                           yFract="0.14216278"
                           z3="1.44828"
                           zFract="0.17502874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02078"
                           xFract="0.00235088"
                           y3="8.5781"
                           yFract="0.97045745"
                           z3="2.97366"
                           zFract="0.35937524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3962"
                           xFract="0.15795487"
                           y3="1.26981"
                           yFract="0.14365612"
                           z3="4.40354"
                           zFract="0.53218029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64989"
                           xFract="0.97857919"
                           y3="8.55151"
                           yFract="0.96744927"
                           z3="5.37747"
                           zFract="0.64988249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54189"
                           xFract="0.17443707"
                           y3="1.24491"
                           yFract="0.14083913"
                           z3="6.81197"
                           zFract="0.82324588"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15133"
                           xFract="0.01712026"
                           y3="2.77266"
                           yFract="0.31367652"
                           z3="8.14134"
                           zFract="0.98390401"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44929"
                           xFract="0.16396105"
                           y3="4.70776"
                           yFract="0.53259822"
                           z3="1.51303"
                           zFract="0.18285396"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27113"
                           xFract="0.03067347"
                           y3="2.91775"
                           yFract="0.33009084"
                           z3="2.90425"
                           zFract="0.35098684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.14884"
                           xFract="0.12997055"
                           y3="4.72158"
                           yFract="0.5341617"
                           z3="4.24169"
                           zFract="0.51262026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02925"
                           xFract="0.00330911"
                           y3="2.9697"
                           yFract="0.33596805"
                           z3="5.45478"
                           zFract="0.65922562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.1544"
                           xFract="0.13059956"
                           y3="4.56936"
                           yFract="0.51694075"
                           z3="6.86226"
                           zFract="0.82932357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04438"
                           xFract="0.0050208"
                           y3="6.17618"
                           yFract="0.69872348"
                           z3="0.0390"
                           zFract="0.00471326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6682"
                           xFract="0.18872677"
                           y3="7.51078"
                           yFract="0.84970942"
                           z3="1.49467"
                           zFract="0.18063511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.76794"
                           xFract="0.99193442"
                           y3="6.14496"
                           yFract="0.6951915"
                           z3="2.64017"
                           zFract="0.31907203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57595"
                           xFract="0.17829035"
                           y3="7.18444"
                           yFract="0.81278993"
                           z3="4.34861"
                           zFract="0.52554184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.55376"
                           xFract="0.96770382"
                           y3="5.90992"
                           yFract="0.66860096"
                           z3="5.55506"
                           zFract="0.67134474"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60261"
                           xFract="0.18130644"
                           y3="7.28428"
                           yFract="0.82408503"
                           z3="6.7929"
                           zFract="0.82094122"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06264"
                           xFract="0.34648253"
                           y3="8.67243"
                           yFract="0.98112919"
                           z3="8.27449"
                           zFract="0.99999557"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.16277"
                           xFract="0.47094242"
                           y3="1.65134"
                           yFract="0.18681937"
                           z3="1.23408"
                           zFract="0.14914207"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87494"
                           xFract="0.32524766"
                           y3="0.0771"
                           yFract="0.00872248"
                           z3="3.02359"
                           zFract="0.36540942"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.08465"
                           xFract="0.46210455"
                           y3="1.86642"
                           yFract="0.21115179"
                           z3="4.17414"
                           zFract="0.50445665"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27766"
                           xFract="0.37080817"
                           y3="8.80211"
                           yFract="0.99580014"
                           z3="5.48142"
                           zFract="0.66244514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19349"
                           xFract="0.47441783"
                           y3="1.91604"
                           yFract="0.2167654"
                           z3="6.78571"
                           zFract="0.82007228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72723"
                           xFract="0.30853693"
                           y3="3.14982"
                           yFract="0.35634538"
                           z3="8.1476"
                           zFract="0.98466055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40396"
                           xFract="0.49822872"
                           y3="4.35005"
                           yFract="0.49212978"
                           z3="1.55173"
                           zFract="0.18753097"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.59562"
                           xFract="0.29364763"
                           y3="2.98371"
                           yFract="0.33755302"
                           z3="2.84137"
                           zFract="0.34338762"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68216"
                           xFract="0.52970204"
                           y3="4.27633"
                           yFract="0.48378969"
                           z3="4.17389"
                           zFract="0.50442644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68683"
                           xFract="0.3039664"
                           y3="3.26117"
                           yFract="0.36894262"
                           z3="5.36357"
                           zFract="0.64820264"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.65851"
                           xFract="0.52702647"
                           y3="4.41465"
                           yFract="0.4994381"
                           z3="6.95834"
                           zFract="0.84093511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04335"
                           xFract="0.34430022"
                           y3="5.80021"
                           yFract="0.65618925"
                           z3="8.15943"
                           zFract="0.98609024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.12542"
                           xFract="0.46671694"
                           y3="7.12589"
                           yFract="0.80616605"
                           z3="1.54416"
                           zFract="0.18661611"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0585"
                           xFract="0.34601417"
                           y3="5.56198"
                           yFract="0.62923782"
                           z3="3.1322"
                           zFract="0.37853525"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50954"
                           xFract="0.5101732"
                           y3="7.22931"
                           yFract="0.81786616"
                           z3="3.89045"
                           zFract="0.47017191"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10153"
                           xFract="0.35088223"
                           y3="5.67593"
                           yFract="0.64212921"
                           z3="5.50104"
                           zFract="0.66481627"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49985"
                           xFract="0.50907695"
                           y3="7.26443"
                           yFract="0.82183936"
                           z3="6.79771"
                           zFract="0.82152252"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6519"
                           xFract="0.63941065"
                           y3="0.37904"
                           yFract="0.04288155"
                           z3="8.15902"
                           zFract="0.98604069"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.6608"
                           xFract="0.86668148"
                           y3="1.38956"
                           yFract="0.15720368"
                           z3="1.52333"
                           zFract="0.18409875"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87733"
                           xFract="0.66491399"
                           y3="0.38439"
                           yFract="0.0434868"
                           z3="2.72836"
                           zFract="0.32973004"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.5821"
                           xFract="0.857778"
                           y3="1.55063"
                           yFract="0.17542584"
                           z3="4.10416"
                           zFract="0.49599937"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71834"
                           xFract="0.64692713"
                           y3="0.28439"
                           yFract="0.0321736"
                           z3="5.45986"
                           zFract="0.65983955"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4896"
                           xFract="0.84731329"
                           y3="1.21459"
                           yFract="0.13740897"
                           z3="6.95261"
                           zFract="0.84024262"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08428"
                           xFract="0.68832665"
                           y3="2.93438"
                           yFract="0.33197222"
                           z3="0.0543"
                           zFract="0.00656231"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.77464"
                           xFract="0.87956043"
                           y3="4.36859"
                           yFract="0.49422724"
                           z3="1.25771"
                           zFract="0.15199782"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93616"
                           xFract="0.67156954"
                           y3="2.97197"
                           yFract="0.33622485"
                           z3="2.52384"
                           zFract="0.30501322"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42026"
                           xFract="0.83946872"
                           y3="4.35734"
                           yFract="0.49295451"
                           z3="4.05053"
                           zFract="0.48951803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18408"
                           xFract="0.69961722"
                           y3="2.78511"
                           yFract="0.31508501"
                           z3="5.64438"
                           zFract="0.68213932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52064"
                           xFract="0.8508249"
                           y3="4.21322"
                           yFract="0.47664993"
                           z3="7.05536"
                           zFract="0.85266025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87947"
                           xFract="0.66515609"
                           y3="5.82501"
                           yFract="0.65899492"
                           z3="0.02014"
                           zFract="0.00243398"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.13734"
                           xFract="0.80746142"
                           y3="7.47356"
                           yFract="0.84549865"
                           z3="1.27977"
                           zFract="0.15466383"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.03651"
                           xFract="0.68292234"
                           y3="5.60655"
                           yFract="0.63428011"
                           z3="2.56355"
                           zFract="0.30981228"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03606"
                           xFract="0.79600341"
                           y3="7.44695"
                           yFract="0.84248821"
                           z3="3.94327"
                           zFract="0.47655536"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02337"
                           xFract="0.68143578"
                           y3="5.92198"
                           yFract="0.66996533"
                           z3="5.44655"
                           zFract="0.658231"/>
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                           id="a54"
                           x3="7.1784"
                           xFract="0.81210662"
                           y3="7.47936"
                           yFract="0.84615482"
                           z3="7.02554"
                           zFract="0.84905642"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a33" order="S"/>
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                     <bond atomRefs2="a28 a33" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.06595"
                           xFract="0.00746105"
                           y3="8.6419"
                           yFract="0.97767527"
                           z3="7.99439"
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                     <atom elementType="Cu"
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                           x3="1.37412"
                           xFract="0.15545692"
                           y3="1.26205"
                           yFract="0.14277822"
                           z3="1.45473"
                           zFract="0.17580824"/>
                     <atom elementType="Cu"
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                           x3="0.01674"
                           xFract="0.00189383"
                           y3="8.58661"
                           yFract="0.9714202"
                           z3="2.9923"
                           zFract="0.36162794"/>
                     <atom elementType="Cu"
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                           x3="1.39186"
                           xFract="0.15746388"
                           y3="1.26058"
                           yFract="0.14261191"
                           z3="4.41796"
                           zFract="0.53392299"/>
                     <atom elementType="Cu"
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                           x3="8.64717"
                           xFract="0.97827148"
                           y3="8.56097"
                           yFract="0.9685195"
                           z3="5.37033"
                           zFract="0.6490196"/>
                     <atom elementType="Cu"
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                           x3="1.5408"
                           xFract="0.17431376"
                           y3="1.24348"
                           yFract="0.14067736"
                           z3="6.81266"
                           zFract="0.82332927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14779"
                           xFract="0.01671978"
                           y3="2.76558"
                           yFract="0.31287555"
                           z3="8.1317"
                           zFract="0.98273899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44759"
                           xFract="0.16376872"
                           y3="4.7082"
                           yFract="0.53264799"
                           z3="1.51596"
                           zFract="0.18320806"/>
                     <atom elementType="Cu"
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                           x3="0.28734"
                           xFract="0.03250734"
                           y3="2.92609"
                           yFract="0.33103436"
                           z3="2.9009"
                           zFract="0.35058199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13837"
                           xFract="0.12878605"
                           y3="4.71803"
                           yFract="0.53376008"
                           z3="4.23692"
                           zFract="0.51204379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03291"
                           xFract="0.00372317"
                           y3="2.97027"
                           yFract="0.33603253"
                           z3="5.44662"
                           zFract="0.65823946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.1650"
                           xFract="0.13179876"
                           y3="4.56945"
                           yFract="0.51695093"
                           z3="6.86116"
                           zFract="0.82919063"/>
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                           xFract="0.00560343"
                           y3="6.16797"
                           yFract="0.69779467"
                           z3="0.04579"
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                           xFract="0.18802875"
                           y3="7.52679"
                           yFract="0.85152067"
                           z3="1.49559"
                           zFract="0.18074629"/>
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                           xFract="0.98984148"
                           y3="6.14585"
                           yFract="0.69529219"
                           z3="2.63448"
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                           y3="7.18186"
                           yFract="0.81249805"
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                           yFract="0.66791538"
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                           zFract="0.66937847"/>
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                           y3="7.30312"
                           yFract="0.82621644"
                           z3="6.7731"
                           zFract="0.81854833"/>
                     <atom elementType="Cu"
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                           xFract="0.34531162"
                           y3="8.66681"
                           yFract="0.98049339"
                           z3="0.0056"
                           zFract="0.00067678"/>
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                           xFract="0.46950338"
                           y3="1.65654"
                           yFract="0.18740765"
                           z3="1.2424"
                           zFract="0.15014756"/>
                     <atom elementType="Cu"
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                           xFract="0.32433921"
                           y3="0.08527"
                           yFract="0.00964676"
                           z3="3.0175"
                           zFract="0.36467343"/>
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                           xFract="0.46332637"
                           y3="1.84825"
                           yFract="0.20909618"
                           z3="4.17625"
                           zFract="0.50471165"/>
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                           xFract="0.37053213"
                           y3="8.79988"
                           yFract="0.99554786"
                           z3="5.4799"
                           zFract="0.66226145"/>
                     <atom elementType="Cu"
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                           y3="1.9180"
                           yFract="0.21698714"
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                           y3="3.14377"
                           yFract="0.35566093"
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                           zFract="0.98372878"/>
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                           xFract="0.4972309"
                           y3="4.36437"
                           yFract="0.49374983"
                           z3="1.54655"
                           zFract="0.18690495"/>
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                           xFract="0.2945097"
                           y3="2.99848"
                           yFract="0.33922398"
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                           zFract="0.34517503"/>
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                           xFract="0.52851981"
                           y3="4.28054"
                           yFract="0.48426597"
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                           zFract="0.50400828"/>
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                           y3="3.2665"
                           yFract="0.36954562"
                           z3="5.36003"
                           zFract="0.64777482"/>
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                           xFract="0.52748805"
                           y3="4.41182"
                           yFract="0.49911794"
                           z3="6.96479"
                           zFract="0.84171461"/>
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                           y3="5.8023"
                           yFract="0.6564257"
                           z3="8.17381"
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s14;;s2s4;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s10s20s22s26;s22s26;s4s10s11s12s22s24s27s28;s24s25;s12s18s25s30;s14s19;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s31s33s34;s23s31s35;s24;;s20s38;s38s39;s22s24s40;s37s41;s20s26s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07632"
                           xFract="0.00863423"
                           y3="8.64085"
                           yFract="0.97755648"
                           z3="7.99716"
                           zFract="0.96647945"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37082"
                           xFract="0.15508358"
                           y3="1.26748"
                           yFract="0.14339252"
                           z3="1.46036"
                           zFract="0.17648864"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0132"
                           xFract="0.00149334"
                           y3="8.59574"
                           yFract="0.9724531"
                           z3="3.00946"
                           zFract="0.36370177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38789"
                           xFract="0.15701475"
                           y3="1.25187"
                           yFract="0.14162653"
                           z3="4.43161"
                           zFract="0.53557263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64466"
                           xFract="0.97798751"
                           y3="8.57021"
                           yFract="0.96956484"
                           z3="5.36458"
                           zFract="0.6483247"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54027"
                           xFract="0.1742538"
                           y3="1.24252"
                           yFract="0.14056875"
                           z3="6.81339"
                           zFract="0.82341749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14504"
                           xFract="0.01640866"
                           y3="2.75784"
                           yFract="0.3119999"
                           z3="8.1231"
                           zFract="0.98169966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44616"
                           xFract="0.16360695"
                           y3="4.70804"
                           yFract="0.53262989"
                           z3="1.51789"
                           zFract="0.18344131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30215"
                           xFract="0.03418283"
                           y3="2.93436"
                           yFract="0.33196996"
                           z3="2.89667"
                           zFract="0.35007078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.1286"
                           xFract="0.12768075"
                           y3="4.71425"
                           yFract="0.53333244"
                           z3="4.23133"
                           zFract="0.51136822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03661"
                           xFract="0.00414176"
                           y3="2.97025"
                           yFract="0.33603027"
                           z3="5.43973"
                           zFract="0.65740679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.17678"
                           xFract="0.13313145"
                           y3="4.56999"
                           yFract="0.51701202"
                           z3="6.86045"
                           zFract="0.82910483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05437"
                           xFract="0.00615099"
                           y3="6.15972"
                           yFract="0.69686133"
                           z3="0.05245"
                           zFract="0.00633873"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65523"
                           xFract="0.18725945"
                           y3="7.54136"
                           yFract="0.853169"
                           z3="1.49643"
                           zFract="0.18084781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.73058"
                           xFract="0.98770781"
                           y3="6.14684"
                           yFract="0.69540419"
                           z3="2.6295"
                           zFract="0.31778253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56023"
                           xFract="0.17651191"
                           y3="7.17978"
                           yFract="0.81226274"
                           z3="4.35086"
                           zFract="0.52581376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5344"
                           xFract="0.96551358"
                           y3="5.89969"
                           yFract="0.66744362"
                           z3="5.52332"
                           zFract="0.66750888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60656"
                           xFract="0.18175332"
                           y3="7.32157"
                           yFract="0.82830372"
                           z3="6.75325"
                           zFract="0.8161494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0424"
                           xFract="0.34419274"
                           y3="8.66216"
                           yFract="0.97996732"
                           z3="0.01037"
                           zFract="0.00125324"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1372"
                           xFract="0.46804963"
                           y3="1.66196"
                           yFract="0.18802083"
                           z3="1.25152"
                           zFract="0.15124974"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86003"
                           xFract="0.32356086"
                           y3="0.09307"
                           yFract="0.01052919"
                           z3="3.01056"
                           zFract="0.36383471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.10842"
                           xFract="0.4647937"
                           y3="1.82917"
                           yFract="0.20693763"
                           z3="4.17825"
                           zFract="0.50495335"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.27191"
                           xFract="0.37015766"
                           y3="8.79749"
                           yFract="0.99527748"
                           z3="5.47855"
                           zFract="0.66209829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1882"
                           xFract="0.47381936"
                           y3="1.91888"
                           yFract="0.2170867"
                           z3="6.79048"
                           zFract="0.82064875"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74718"
                           xFract="0.31079392"
                           y3="3.13824"
                           yFract="0.35503531"
                           z3="8.13303"
                           zFract="0.98289973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38492"
                           xFract="0.49607469"
                           y3="4.37816"
                           yFract="0.49530992"
                           z3="1.53953"
                           zFract="0.18605656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.6116"
                           xFract="0.29545548"
                           y3="3.01357"
                           yFract="0.34093115"
                           z3="2.86996"
                           zFract="0.3468428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6621"
                           xFract="0.52743261"
                           y3="4.2841"
                           yFract="0.48466872"
                           z3="4.16767"
                           zFract="0.50367473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67984"
                           xFract="0.30317561"
                           y3="3.2716"
                           yFract="0.37012259"
                           z3="5.35782"
                           zFract="0.64750773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.66606"
                           xFract="0.52788061"
                           y3="4.40811"
                           yFract="0.49869822"
                           z3="6.97019"
                           zFract="0.84236722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0466"
                           xFract="0.34466789"
                           y3="5.80415"
                           yFract="0.65663499"
                           z3="8.18793"
                           zFract="0.98953455"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.13645"
                           xFract="0.46796478"
                           y3="7.09484"
                           yFract="0.80265331"
                           z3="1.5523"
                           zFract="0.18759985"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04552"
                           xFract="0.34454571"
                           y3="5.56488"
                           yFract="0.6295659"
                           z3="3.11494"
                           zFract="0.37644933"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49443"
                           xFract="0.50846377"
                           y3="7.20864"
                           yFract="0.81552773"
                           z3="3.85676"
                           zFract="0.46610038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11745"
                           xFract="0.3526833"
                           y3="5.68867"
                           yFract="0.64357051"
                           z3="5.49008"
                           zFract="0.66349173"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49717"
                           xFract="0.50877375"
                           y3="7.2763"
                           yFract="0.82318224"
                           z3="6.77818"
                           zFract="0.81916226"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66389"
                           xFract="0.6407671"
                           y3="0.38844"
                           yFract="0.04394499"
                           z3="8.13674"
                           zFract="0.98334809"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66557"
                           xFract="0.86722112"
                           y3="1.38481"
                           yFract="0.1566663"
                           z3="1.50342"
                           zFract="0.18169257"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87481"
                           xFract="0.6646289"
                           y3="0.38126"
                           yFract="0.0431327"
                           z3="2.7604"
                           zFract="0.33360216"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.56343"
                           xFract="0.85566582"
                           y3="1.54789"
                           yFract="0.17511586"
                           z3="4.1093"
                           zFract="0.49662055"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72218"
                           xFract="0.64736156"
                           y3="0.27329"
                           yFract="0.03091784"
                           z3="5.43384"
                           zFract="0.65669496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45532"
                           xFract="0.84343512"
                           y3="1.19908"
                           yFract="0.1356543"
                           z3="6.94654"
                           zFract="0.83950905"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09141"
                           xFract="0.68913328"
                           y3="2.9082"
                           yFract="0.32901043"
                           z3="0.07174"
                           zFract="0.00866998"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.80566"
                           xFract="0.88306978"
                           y3="4.35083"
                           yFract="0.49221802"
                           z3="1.26314"
                           zFract="0.15265405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93714"
                           xFract="0.67168041"
                           y3="2.9589"
                           yFract="0.33474622"
                           z3="2.52274"
                           zFract="0.30488028"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43055"
                           xFract="0.84063284"
                           y3="4.34784"
                           yFract="0.49187975"
                           z3="4.06072"
                           zFract="0.49074952"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17983"
                           xFract="0.69913641"
                           y3="2.75787"
                           yFract="0.3120033"
                           z3="5.6829"
                           zFract="0.68679457"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52308"
                           xFract="0.85110095"
                           y3="4.19538"
                           yFract="0.47463165"
                           z3="7.05846"
                           zFract="0.8530349"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9006"
                           xFract="0.66754657"
                           y3="5.83305"
                           yFract="0.6599045"
                           z3="0.01435"
                           zFract="0.00173424"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.15356"
                           xFract="0.80929642"
                           y3="7.50084"
                           yFract="0.84858489"
                           z3="1.29286"
                           zFract="0.1562458"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06389"
                           xFract="0.68601989"
                           y3="5.62593"
                           yFract="0.63647261"
                           z3="2.57013"
                           zFract="0.31060749"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03538"
                           xFract="0.79592648"
                           y3="7.43457"
                           yFract="0.84108763"
                           z3="3.93533"
                           zFract="0.47559578"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03805"
                           xFract="0.68309656"
                           y3="5.95104"
                           yFract="0.67325295"
                           z3="5.45277"
                           zFract="0.65898271"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18879"
                           xFract="0.81328206"
                           y3="7.47335"
                           yFract="0.84547489"
                           z3="7.04445"
                           zFract="0.85134175"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s10s20s22s26;s22s26;s4s10s11s12s22s24s27s28;s24s25;s12s18s25s30;s14s19;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s24s39s40;s37s41;s20s26s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s26s28s32s34s44s45s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08767"
                           xFract="0.00991828"
                           y3="8.64004"
                           yFract="0.97746484"
                           z3="8.00233"
                           zFract="0.96710426"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3681"
                           xFract="0.15477586"
                           y3="1.27294"
                           yFract="0.14401022"
                           z3="1.46518"
                           zFract="0.17707116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01018"
                           xFract="0.00115168"
                           y3="8.60545"
                           yFract="0.97355161"
                           z3="3.02497"
                           zFract="0.3655762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38436"
                           xFract="0.15661539"
                           y3="1.24377"
                           yFract="0.14071016"
                           z3="4.44438"
                           zFract="0.53711592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64222"
                           xFract="0.97771147"
                           y3="8.57911"
                           yFract="0.97057171"
                           z3="5.36043"
                           zFract="0.64782316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54034"
                           xFract="0.17426172"
                           y3="1.24203"
                           yFract="0.14051331"
                           z3="6.8142"
                           zFract="0.82351538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14312"
                           xFract="0.01619145"
                           y3="2.74944"
                           yFract="0.31104959"
                           z3="8.11551"
                           zFract="0.98078238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44499"
                           xFract="0.16347458"
                           y3="4.7073"
                           yFract="0.53254618"
                           z3="1.51879"
                           zFract="0.18355008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31542"
                           xFract="0.03568409"
                           y3="2.94234"
                           yFract="0.33287275"
                           z3="2.89164"
                           zFract="0.34946289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11966"
                           xFract="0.12666935"
                           y3="4.71039"
                           yFract="0.53289575"
                           z3="4.22494"
                           zFract="0.51059597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04032"
                           xFract="0.00456148"
                           y3="2.96961"
                           yFract="0.33595786"
                           z3="5.43418"
                           zFract="0.65673605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18959"
                           xFract="0.13458067"
                           y3="4.57103"
                           yFract="0.51712968"
                           z3="6.86009"
                           zFract="0.82906132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05895"
                           xFract="0.00666913"
                           y3="6.15153"
                           yFract="0.69593478"
                           z3="0.05886"
                           zFract="0.0071134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64773"
                           xFract="0.18641096"
                           y3="7.55438"
                           yFract="0.85464198"
                           z3="1.49726"
                           zFract="0.18094811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71151"
                           xFract="0.98555039"
                           y3="6.14793"
                           yFract="0.6955275"
                           z3="2.62525"
                           zFract="0.3172689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55281"
                           xFract="0.17567247"
                           y3="7.17816"
                           yFract="0.81207946"
                           z3="4.35056"
                           zFract="0.52577751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.52362"
                           xFract="0.96429402"
                           y3="5.89744"
                           yFract="0.66718907"
                           z3="5.50883"
                           zFract="0.66575772"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60911"
                           xFract="0.1820418"
                           y3="7.3395"
                           yFract="0.83033218"
                           z3="6.7335"
                           zFract="0.81376256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03306"
                           xFract="0.34313609"
                           y3="8.6585"
                           yFract="0.97955326"
                           z3="0.0143"
                           zFract="0.0017282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1243"
                           xFract="0.46659023"
                           y3="1.66751"
                           yFract="0.18864871"
                           z3="1.26139"
                           zFract="0.15244256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85433"
                           xFract="0.32291601"
                           y3="0.10048"
                           yFract="0.0113675"
                           z3="3.00285"
                           zFract="0.36290293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12339"
                           xFract="0.46648728"
                           y3="1.80942"
                           yFract="0.20470327"
                           z3="4.18012"
                           zFract="0.50517935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.26775"
                           xFract="0.36968703"
                           y3="8.79496"
                           yFract="0.99499125"
                           z3="5.47731"
                           zFract="0.66194844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18605"
                           xFract="0.47357613"
                           y3="1.91859"
                           yFract="0.21705389"
                           z3="6.79283"
                           zFract="0.82093276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75591"
                           xFract="0.31178156"
                           y3="3.13331"
                           yFract="0.35447757"
                           z3="8.12708"
                           zFract="0.98218065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37361"
                           xFract="0.49479517"
                           y3="4.39135"
                           yFract="0.49680213"
                           z3="1.53083"
                           zFract="0.18500514"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62078"
                           xFract="0.29649403"
                           y3="3.02887"
                           yFract="0.34266206"
                           z3="2.88282"
                           zFract="0.34839697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65344"
                           xFract="0.52645289"
                           y3="4.28697"
                           yFract="0.48499341"
                           z3="4.16558"
                           zFract="0.50342215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67595"
                           xFract="0.30273553"
                           y3="3.27635"
                           yFract="0.37065997"
                           z3="5.35686"
                           zFract="0.64739171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.66896"
                           xFract="0.5282087"
                           y3="4.40362"
                           yFract="0.49819026"
                           z3="6.97456"
                           zFract="0.84289534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04709"
                           xFract="0.34472333"
                           y3="5.80582"
                           yFract="0.65682392"
                           z3="8.20162"
                           zFract="0.99118902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14398"
                           xFract="0.46881667"
                           y3="7.08061"
                           yFract="0.80104344"
                           z3="1.55547"
                           zFract="0.18798296"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03741"
                           xFract="0.34362821"
                           y3="5.56711"
                           yFract="0.62981818"
                           z3="3.10429"
                           zFract="0.37516224"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48824"
                           xFract="0.50776348"
                           y3="7.19991"
                           yFract="0.81454008"
                           z3="3.84261"
                           zFract="0.46439031"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1255"
                           xFract="0.35359401"
                           y3="5.69564"
                           yFract="0.64435904"
                           z3="5.4863"
                           zFract="0.6630349"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49668"
                           xFract="0.50871832"
                           y3="7.28218"
                           yFract="0.82384745"
                           z3="6.76955"
                           zFract="0.8181193"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66896"
                           xFract="0.64134068"
                           y3="0.39124"
                           yFract="0.04426176"
                           z3="8.12694"
                           zFract="0.98216373"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66784"
                           xFract="0.86747793"
                           y3="1.38252"
                           yFract="0.15640723"
                           z3="1.4923"
                           zFract="0.18034868"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87143"
                           xFract="0.66424651"
                           y3="0.37917"
                           yFract="0.04289625"
                           z3="2.77592"
                           zFract="0.3354778"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.55286"
                           xFract="0.85447002"
                           y3="1.54581"
                           yFract="0.17488055"
                           z3="4.11125"
                           zFract="0.49685621"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72447"
                           xFract="0.64762063"
                           y3="0.26689"
                           yFract="0.03019379"
                           z3="5.42059"
                           zFract="0.65509366"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43894"
                           xFract="0.84158202"
                           y3="1.19349"
                           yFract="0.13502189"
                           z3="6.94232"
                           zFract="0.83899905"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09383"
                           xFract="0.68940706"
                           y3="2.89403"
                           yFract="0.32740735"
                           z3="0.08105"
                           zFract="0.00979512"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.81963"
                           xFract="0.88465024"
                           y3="4.34146"
                           yFract="0.49115797"
                           z3="1.26659"
                           zFract="0.15307099"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93908"
                           xFract="0.67189989"
                           y3="2.95097"
                           yFract="0.33384908"
                           z3="2.52365"
                           zFract="0.30499025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43496"
                           xFract="0.84113176"
                           y3="4.34257"
                           yFract="0.49128355"
                           z3="4.06546"
                           zFract="0.49132236"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17655"
                           xFract="0.69876534"
                           y3="2.74559"
                           yFract="0.31061404"
                           z3="5.70076"
                           zFract="0.688953"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52347"
                           xFract="0.85114507"
                           y3="4.1898"
                           yFract="0.47400038"
                           z3="7.0587"
                           zFract="0.8530639"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91165"
                           xFract="0.66879668"
                           y3="5.83703"
                           yFract="0.66035477"
                           z3="0.01261"
                           zFract="0.00152395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16143"
                           xFract="0.81018677"
                           y3="7.51582"
                           yFract="0.85027961"
                           z3="1.29979"
                           zFract="0.15708331"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0777"
                           xFract="0.68758224"
                           y3="5.63683"
                           yFract="0.63770575"
                           z3="2.57358"
                           zFract="0.31102444"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03471"
                           xFract="0.79585068"
                           y3="7.42833"
                           yFract="0.84038169"
                           z3="3.93165"
                           zFract="0.47515105"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04471"
                           xFract="0.68385002"
                           y3="5.96394"
                           yFract="0.67471235"
                           z3="5.45663"
                           zFract="0.6594492"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19205"
                           xFract="0.81365087"
                           y3="7.46986"
                           yFract="0.84508006"
                           z3="7.05241"
                           zFract="0.85230374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;s5;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s9s10s20s22s26;s22s26;s4s10s11s12s22s24s27s28;s24s25;s12s18s25s30;s14s19;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s24s39s40;s37s41;s20s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s45s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09985"
                           xFract="0.01129623"
                           y3="8.63951"
                           yFract="0.97740488"
                           z3="8.00978"
                           zFract="0.96800461"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36597"
                           xFract="0.15453489"
                           y3="1.27844"
                           yFract="0.14463245"
                           z3="1.46917"
                           zFract="0.17755336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00769"
                           xFract="0.00086998"
                           y3="8.61569"
                           yFract="0.97471008"
                           z3="3.03866"
                           zFract="0.36723067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3814"
                           xFract="0.15628052"
                           y3="1.23638"
                           yFract="0.13987412"
                           z3="4.45614"
                           zFract="0.53853715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63973"
                           xFract="0.97742977"
                           y3="8.58757"
                           yFract="0.97152881"
                           z3="5.35804"
                           zFract="0.64753432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54105"
                           xFract="0.17434204"
                           y3="1.24203"
                           yFract="0.14051331"
                           z3="6.81511"
                           zFract="0.82362536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14206"
                           xFract="0.01607153"
                           y3="2.74039"
                           yFract="0.31002575"
                           z3="8.10888"
                           zFract="0.97998113"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44411"
                           xFract="0.16337503"
                           y3="4.70599"
                           yFract="0.53239797"
                           z3="1.51865"
                           zFract="0.18353316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.32703"
                           xFract="0.03699755"
                           y3="2.94983"
                           yFract="0.33372011"
                           z3="2.88587"
                           zFract="0.34876557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11167"
                           xFract="0.12576543"
                           y3="4.7066"
                           yFract="0.53246698"
                           z3="4.2178"
                           zFract="0.50973308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04402"
                           xFract="0.00498007"
                           y3="2.96834"
                           yFract="0.33581419"
                           z3="5.43003"
                           zFract="0.65623451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20331"
                           xFract="0.13613284"
                           y3="4.57261"
                           yFract="0.51730843"
                           z3="6.86004"
                           zFract="0.82905528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0633"
                           xFract="0.00716125"
                           y3="6.1435"
                           yFract="0.69502633"
                           z3="0.06494"
                           zFract="0.00784818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63947"
                           xFract="0.18547649"
                           y3="7.56577"
                           yFract="0.85593055"
                           z3="1.49817"
                           zFract="0.18105809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.69237"
                           xFract="0.98338504"
                           y3="6.14913"
                           yFract="0.69566326"
                           z3="2.62174"
                           zFract="0.31684471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54568"
                           xFract="0.17486584"
                           y3="7.17695"
                           yFract="0.81194257"
                           z3="4.34919"
                           zFract="0.52561194"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.51228"
                           xFract="0.9630111"
                           y3="5.89708"
                           yFract="0.66714834"
                           z3="5.49545"
                           zFract="0.66414071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61199"
                           xFract="0.18236762"
                           y3="7.35678"
                           yFract="0.8322871"
                           z3="6.71398"
                           zFract="0.81140351"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02439"
                           xFract="0.34215523"
                           y3="8.65582"
                           yFract="0.97925007"
                           z3="0.01739"
                           zFract="0.00210163"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11145"
                           xFract="0.46513648"
                           y3="1.67312"
                           yFract="0.18928338"
                           z3="1.27195"
                           zFract="0.15371876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8498"
                           xFract="0.32240352"
                           y3="0.10747"
                           yFract="0.01215829"
                           z3="2.99445"
                           zFract="0.36188777"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14019"
                           xFract="0.4683879"
                           y3="1.78924"
                           yFract="0.20242027"
                           z3="4.18185"
                           zFract="0.50538842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.26281"
                           xFract="0.36912816"
                           y3="8.79229"
                           yFract="0.99468919"
                           z3="5.47612"
                           zFract="0.66180462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18425"
                           xFract="0.47337249"
                           y3="1.91706"
                           yFract="0.2168808"
                           z3="6.79508"
                           zFract="0.82120468"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76367"
                           xFract="0.31265946"
                           y3="3.12906"
                           yFract="0.35399676"
                           z3="8.12208"
                           zFract="0.98157639"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36153"
                           xFract="0.49342853"
                           y3="4.40384"
                           yFract="0.49821514"
                           z3="1.52059"
                           zFract="0.18376761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.63087"
                           xFract="0.29763554"
                           y3="3.04426"
                           yFract="0.34440317"
                           z3="2.89483"
                           zFract="0.34984841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64583"
                           xFract="0.52559195"
                           y3="4.28913"
                           yFract="0.48523778"
                           z3="4.16412"
                           zFract="0.5032457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67197"
                           xFract="0.30228526"
                           y3="3.28065"
                           yFract="0.37114643"
                           z3="5.35713"
                           zFract="0.64742434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67131"
                           xFract="0.52847456"
                           y3="4.39842"
                           yFract="0.49760197"
                           z3="6.97796"
                           zFract="0.84330624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04676"
                           xFract="0.344686"
                           y3="5.80738"
                           yFract="0.65700041"
                           z3="8.21467"
                           zFract="0.99276615"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15281"
                           xFract="0.46981562"
                           y3="7.0674"
                           yFract="0.79954897"
                           z3="1.55786"
                           zFract="0.1882718"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02807"
                           xFract="0.34257156"
                           y3="5.56986"
                           yFract="0.6301293"
                           z3="3.09248"
                           zFract="0.37373497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48302"
                           xFract="0.50717294"
                           y3="7.19233"
                           yFract="0.81368254"
                           z3="3.83046"
                           zFract="0.46292195"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13355"
                           xFract="0.35450472"
                           y3="5.70298"
                           yFract="0.64518943"
                           z3="5.4836"
                           zFract="0.6627086"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49677"
                           xFract="0.5087285"
                           y3="7.28798"
                           yFract="0.82450362"
                           z3="6.7618"
                           zFract="0.81718269"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6731"
                           xFract="0.64180904"
                           y3="0.39271"
                           yFract="0.04442806"
                           z3="8.11824"
                           zFract="0.98111231"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66998"
                           xFract="0.86772003"
                           y3="1.38022"
                           yFract="0.15614702"
                           z3="1.48055"
                           zFract="0.17892866"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86666"
                           xFract="0.66370687"
                           y3="0.37677"
                           yFract="0.04262474"
                           z3="2.79096"
                           zFract="0.33729543"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.54158"
                           xFract="0.85319389"
                           y3="1.54352"
                           yFract="0.17462148"
                           z3="4.11275"
                           zFract="0.49703749"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72696"
                           xFract="0.64790233"
                           y3="0.25986"
                           yFract="0.02939848"
                           z3="5.40723"
                           zFract="0.65347907"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42352"
                           xFract="0.83983753"
                           y3="1.18917"
                           yFract="0.13453316"
                           z3="6.93739"
                           zFract="0.83840324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09551"
                           xFract="0.68959712"
                           y3="2.87928"
                           yFract="0.32573865"
                           z3="0.09072"
                           zFract="0.01096377"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.83245"
                           xFract="0.88610059"
                           y3="4.33168"
                           yFract="0.49005154"
                           z3="1.27049"
                           zFract="0.15354232"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9418"
                           xFract="0.67220761"
                           y3="2.94235"
                           yFract="0.33287389"
                           z3="2.5255"
                           zFract="0.30521383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43869"
                           xFract="0.84155374"
                           y3="4.33685"
                           yFract="0.49063643"
                           z3="4.06987"
                           zFract="0.49185532"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17245"
                           xFract="0.6983015"
                           y3="2.73434"
                           yFract="0.3093413"
                           z3="5.71753"
                           zFract="0.6909797"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52332"
                           xFract="0.8511281"
                           y3="4.18646"
                           yFract="0.47362251"
                           z3="7.0581"
                           zFract="0.85299139"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9230"
                           xFract="0.67008073"
                           y3="5.84095"
                           yFract="0.66079825"
                           z3="0.01165"
                           zFract="0.00140794"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16911"
                           xFract="0.81105562"
                           y3="7.53172"
                           yFract="0.85207841"
                           z3="1.30687"
                           zFract="0.15793894"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09145"
                           xFract="0.68913781"
                           y3="5.64822"
                           yFract="0.63899432"
                           z3="2.57698"
                           zFract="0.31143534"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03387"
                           xFract="0.79575565"
                           y3="7.42218"
                           yFract="0.83968593"
                           z3="3.9282"
                           zFract="0.4747341"/>
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                           id="a53"
                           x3="6.05076"
                           xFract="0.68453447"
                           y3="5.97562"
                           yFract="0.67603373"
                           z3="5.46101"
                           zFract="0.65997854"/>
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                           id="a54"
                           x3="7.19421"
                           xFract="0.81389523"
                           y3="7.46613"
                           yFract="0.84465808"
                           z3="7.05939"
                           zFract="0.85314729"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s9s10;s7s10s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s26s27;s4s10s11s12s22s24s27s28;s24s25;s12s18s30;s14s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s24s39s40;s37s41;s20s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1127"
                           xFract="0.01274997"
                           y3="8.63931"
                           yFract="0.97738226"
                           z3="8.01938"
                           zFract="0.9691648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36443"
                           xFract="0.15436067"
                           y3="1.28404"
                           yFract="0.14526599"
                           z3="1.47233"
                           zFract="0.17793525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00574"
                           xFract="0.00064938"
                           y3="8.62644"
                           yFract="0.97592625"
                           z3="3.05039"
                           zFract="0.36864828"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37907"
                           xFract="0.15601692"
                           y3="1.22978"
                           yFract="0.13912745"
                           z3="4.4668"
                           zFract="0.53982544"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63708"
                           xFract="0.97712997"
                           y3="8.5955"
                           yFract="0.97242595"
                           z3="5.35758"
                           zFract="0.64747873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54243"
                           xFract="0.17449816"
                           y3="1.24253"
                           yFract="0.14056988"
                           z3="6.81614"
                           zFract="0.82374984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14184"
                           xFract="0.01604664"
                           y3="2.73073"
                           yFract="0.3089329"
                           z3="8.10312"
                           zFract="0.97928502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44349"
                           xFract="0.16330488"
                           y3="4.70411"
                           yFract="0.53218529"
                           z3="1.51747"
                           zFract="0.18339055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.33686"
                           xFract="0.03810964"
                           y3="2.95663"
                           yFract="0.33448941"
                           z3="2.87941"
                           zFract="0.34798486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.10474"
                           xFract="0.12498143"
                           y3="4.70304"
                           yFract="0.53206423"
                           z3="4.20996"
                           zFract="0.5087856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04769"
                           xFract="0.00539526"
                           y3="2.96641"
                           yFract="0.33559584"
                           z3="5.42734"
                           zFract="0.65590942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21779"
                           xFract="0.137771"
                           y3="4.57478"
                           yFract="0.51755393"
                           z3="6.86025"
                           zFract="0.82908066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06744"
                           xFract="0.00762962"
                           y3="6.1357"
                           yFract="0.6941439"
                           z3="0.07059"
                           zFract="0.008531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63041"
                           xFract="0.18445151"
                           y3="7.57545"
                           yFract="0.85702567"
                           z3="1.49924"
                           zFract="0.1811874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.67332"
                           xFract="0.98122988"
                           y3="6.15042"
                           yFract="0.6958092"
                           z3="2.61896"
                           zFract="0.31650874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53886"
                           xFract="0.17409428"
                           y3="7.17613"
                           yFract="0.81184981"
                           z3="4.34664"
                           zFract="0.52530376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5005"
                           xFract="0.96167841"
                           y3="5.89861"
                           yFract="0.66732144"
                           z3="5.48327"
                           zFract="0.66266872"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61515"
                           xFract="0.18272512"
                           y3="7.37332"
                           yFract="0.8341583"
                           z3="6.69483"
                           zFract="0.80908918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01647"
                           xFract="0.34125923"
                           y3="8.65413"
                           yFract="0.97905887"
                           z3="0.01965"
                           zFract="0.00237476"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.09869"
                           xFract="0.46369292"
                           y3="1.67869"
                           yFract="0.18991353"
                           z3="1.28319"
                           zFract="0.15507715"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84648"
                           xFract="0.32202792"
                           y3="0.11404"
                           yFract="0.01290157"
                           z3="2.98543"
                           zFract="0.36079768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15866"
                           xFract="0.47047745"
                           y3="1.76886"
                           yFract="0.20011464"
                           z3="4.18343"
                           zFract="0.50557937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25711"
                           xFract="0.36848331"
                           y3="8.78952"
                           yFract="0.99437581"
                           z3="5.47493"
                           zFract="0.66166081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18276"
                           xFract="0.47320393"
                           y3="1.91421"
                           yFract="0.21655837"
                           z3="6.79716"
                           zFract="0.82145605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77037"
                           xFract="0.31341745"
                           y3="3.12553"
                           yFract="0.3535974"
                           z3="8.11808"
                           zFract="0.98109298"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3490"
                           xFract="0.49201099"
                           y3="4.41556"
                           yFract="0.49954105"
                           z3="1.50895"
                           zFract="0.18236088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.64195"
                           xFract="0.29888904"
                           y3="3.05964"
                           yFract="0.34614314"
                           z3="2.90603"
                           zFract="0.35120196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63933"
                           xFract="0.5248566"
                           y3="4.2906"
                           yFract="0.48540408"
                           z3="4.16324"
                           zFract="0.50313935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66801"
                           xFract="0.30183726"
                           y3="3.28441"
                           yFract="0.37157181"
                           z3="5.35855"
                           zFract="0.64759595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67314"
                           xFract="0.52868159"
                           y3="4.3926"
                           yFract="0.49694354"
                           z3="6.98044"
                           zFract="0.84360596"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04553"
                           xFract="0.34454684"
                           y3="5.80888"
                           yFract="0.6571701"
                           z3="8.22692"
                           zFract="0.9942466"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16292"
                           xFract="0.47095939"
                           y3="7.05532"
                           yFract="0.79818233"
                           z3="1.55933"
                           zFract="0.18844945"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01746"
                           xFract="0.34137123"
                           y3="5.57313"
                           yFract="0.63049924"
                           z3="3.07965"
                           zFract="0.37218443"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47877"
                           xFract="0.50669212"
                           y3="7.18596"
                           yFract="0.81296189"
                           z3="3.82045"
                           zFract="0.46171221"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14155"
                           xFract="0.35540978"
                           y3="5.71066"
                           yFract="0.64605828"
                           z3="5.48192"
                           zFract="0.66250557"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49741"
                           xFract="0.5088009"
                           y3="7.2937"
                           yFract="0.82515073"
                           z3="6.75504"
                           zFract="0.81636573"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67612"
                           xFract="0.6421507"
                           y3="0.3928"
                           yFract="0.04443824"
                           z3="8.11077"
                           zFract="0.98020954"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67195"
                           xFract="0.8679429"
                           y3="1.37787"
                           yFract="0.15588116"
                           z3="1.46829"
                           zFract="0.17744701"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86056"
                           xFract="0.66301676"
                           y3="0.37406"
                           yFract="0.04231815"
                           z3="2.8054"
                           zFract="0.33904054"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52968"
                           xFract="0.85184762"
                           y3="1.54116"
                           yFract="0.17435448"
                           z3="4.11377"
                           zFract="0.49716076"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72963"
                           xFract="0.64820439"
                           y3="0.25211"
                           yFract="0.0285217"
                           z3="5.3938"
                           zFract="0.65185602"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40937"
                           xFract="0.83823671"
                           y3="1.18598"
                           yFract="0.13417227"
                           z3="6.93182"
                           zFract="0.83773009"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09646"
                           xFract="0.6897046"
                           y3="2.86407"
                           yFract="0.32401791"
                           z3="0.1007"
                           zFract="0.01216988"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.84404"
                           xFract="0.88741179"
                           y3="4.32145"
                           yFract="0.4888942"
                           z3="1.27479"
                           zFract="0.15406198"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94517"
                           xFract="0.67258886"
                           y3="2.93318"
                           yFract="0.33183647"
                           z3="2.52825"
                           zFract="0.30554618"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4416"
                           xFract="0.84188295"
                           y3="4.33062"
                           yFract="0.48993162"
                           z3="4.07393"
                           zFract="0.49234599"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1675"
                           xFract="0.6977415"
                           y3="2.72424"
                           yFract="0.30819867"
                           z3="5.73312"
                           zFract="0.6928638"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52264"
                           xFract="0.85105117"
                           y3="4.18533"
                           yFract="0.47349468"
                           z3="7.05671"
                           zFract="0.8528234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9346"
                           xFract="0.67139306"
                           y3="5.84477"
                           yFract="0.66123041"
                           z3="0.01149"
                           zFract="0.0013886"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17657"
                           xFract="0.81189958"
                           y3="7.54856"
                           yFract="0.85398355"
                           z3="1.31403"
                           zFract="0.15880425"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10504"
                           xFract="0.69067527"
                           y3="5.65989"
                           yFract="0.64031457"
                           z3="2.58025"
                           zFract="0.31183053"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03289"
                           xFract="0.79564478"
                           y3="7.41623"
                           yFract="0.83901279"
                           z3="3.92502"
                           zFract="0.47434979"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05608"
                           xFract="0.68513633"
                           y3="5.9860"
                           yFract="0.67720804"
                           z3="5.46588"
                           zFract="0.66056709"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19542"
                           xFract="0.81403212"
                           y3="7.46226"
                           yFract="0.84422026"
                           z3="7.06539"
                           zFract="0.85387241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s10s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s26s27;s4s10s11s12s22s24s27s28;s24s25;s12s18s30;s14s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s24s39s40;s37s41;s20s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12605"
                           xFract="0.01426029"
                           y3="8.63947"
                           yFract="0.97740036"
                           z3="8.0310"
                           zFract="0.97056911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36352"
                           xFract="0.15425772"
                           y3="1.28975"
                           yFract="0.14591197"
                           z3="1.47466"
                           zFract="0.17821684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0043"
                           xFract="0.00048647"
                           y3="8.63764"
                           yFract="0.97719333"
                           z3="3.06005"
                           zFract="0.36981571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37749"
                           xFract="0.15583817"
                           y3="1.22405"
                           yFract="0.1384792"
                           z3="4.47626"
                           zFract="0.54096871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63415"
                           xFract="0.9767985"
                           y3="8.60282"
                           yFract="0.97325407"
                           z3="5.35917"
                           zFract="0.64767088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54452"
                           xFract="0.17473461"
                           y3="1.24353"
                           yFract="0.14068301"
                           z3="6.81731"
                           zFract="0.82389123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14245"
                           xFract="0.01611565"
                           y3="2.72051"
                           yFract="0.30777669"
                           z3="8.09817"
                           zFract="0.9786868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44312"
                           xFract="0.16326302"
                           y3="4.70166"
                           yFract="0.53190811"
                           z3="1.51522"
                           zFract="0.18311863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.34487"
                           xFract="0.03901583"
                           y3="2.96259"
                           yFract="0.33516368"
                           z3="2.87233"
                           zFract="0.34712922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.0989"
                           xFract="0.12432073"
                           y3="4.69985"
                           yFract="0.53170334"
                           z3="4.20151"
                           zFract="0.50776439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05132"
                           xFract="0.00580593"
                           y3="2.9638"
                           yFract="0.33530057"
                           z3="5.42613"
                           zFract="0.65576319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2329"
                           xFract="0.13948042"
                           y3="4.57758"
                           yFract="0.5178707"
                           z3="6.86069"
                           zFract="0.82913383"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07138"
                           xFract="0.00807536"
                           y3="6.1282"
                           yFract="0.69329541"
                           z3="0.07575"
                           zFract="0.0091546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62053"
                           xFract="0.18333377"
                           y3="7.58337"
                           yFract="0.85792167"
                           z3="1.50053"
                           zFract="0.1813433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6545"
                           xFract="0.97910073"
                           y3="6.15177"
                           yFract="0.69596193"
                           z3="2.61693"
                           zFract="0.31626341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53233"
                           xFract="0.17335553"
                           y3="7.17565"
                           yFract="0.8117955"
                           z3="4.34282"
                           zFract="0.5248421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.48846"
                           xFract="0.9603163"
                           y3="5.9020"
                           yFract="0.66770495"
                           z3="5.47237"
                           zFract="0.66135142"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61853"
                           xFract="0.18310751"
                           y3="7.38903"
                           yFract="0.8359356"
                           z3="6.67617"
                           zFract="0.80683407"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00937"
                           xFract="0.34045599"
                           y3="8.6534"
                           yFract="0.97897629"
                           z3="0.0211"
                           zFract="0.00254999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.0861"
                           xFract="0.46226859"
                           y3="1.6842"
                           yFract="0.19053688"
                           z3="1.29505"
                           zFract="0.15651046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84435"
                           xFract="0.32178695"
                           y3="0.12017"
                           yFract="0.01359507"
                           z3="2.97587"
                           zFract="0.35964232"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17862"
                           xFract="0.47273556"
                           y3="1.7485"
                           yFract="0.19781127"
                           z3="4.18484"
                           zFract="0.50574977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25073"
                           xFract="0.36776153"
                           y3="8.78665"
                           yFract="0.99405112"
                           z3="5.47367"
                           zFract="0.66150853"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18156"
                           xFract="0.47306817"
                           y3="1.90995"
                           yFract="0.21607643"
                           z3="6.79904"
                           zFract="0.82168325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77595"
                           xFract="0.31404872"
                           y3="3.12279"
                           yFract="0.35328742"
                           z3="8.11508"
                           zFract="0.98073042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33629"
                           xFract="0.49057308"
                           y3="4.42642"
                           yFract="0.50076967"
                           z3="1.49607"
                           zFract="0.1808043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.65407"
                           xFract="0.3002602"
                           y3="3.07491"
                           yFract="0.34787066"
                           z3="2.9165"
                           zFract="0.35246729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63396"
                           xFract="0.52424908"
                           y3="4.29138"
                           yFract="0.48549232"
                           z3="4.16288"
                           zFract="0.50309585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66418"
                           xFract="0.30140396"
                           y3="3.28754"
                           yFract="0.37192591"
                           z3="5.36109"
                           zFract="0.64790292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67451"
                           xFract="0.52883658"
                           y3="4.38625"
                           yFract="0.49622515"
                           z3="6.98205"
                           zFract="0.84380053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04334"
                           xFract="0.34429908"
                           y3="5.81038"
                           yFract="0.6573398"
                           z3="8.23822"
                           zFract="0.99561223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.17433"
                           xFract="0.47225022"
                           y3="7.04446"
                           yFract="0.79695372"
                           z3="1.55977"
                           zFract="0.18850263"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00557"
                           xFract="0.34002609"
                           y3="5.57695"
                           yFract="0.6309314"
                           z3="3.06595"
                           zFract="0.37052875"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47549"
                           xFract="0.50632105"
                           y3="7.1808"
                           yFract="0.81237813"
                           z3="3.81266"
                           zFract="0.46077077"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14944"
                           xFract="0.35630239"
                           y3="5.71865"
                           yFract="0.64696221"
                           z3="5.4812"
                           zFract="0.66241855"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49863"
                           xFract="0.50893893"
                           y3="7.29932"
                           yFract="0.82578653"
                           z3="6.74936"
                           zFract="0.81567928"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67783"
                           xFract="0.64234416"
                           y3="0.39146"
                           yFract="0.04428665"
                           z3="8.10466"
                           zFract="0.97947113"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67369"
                           xFract="0.86813975"
                           y3="1.37543"
                           yFract="0.15560512"
                           z3="1.4556"
                           zFract="0.17591339"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85313"
                           xFract="0.66217619"
                           y3="0.37104"
                           yFract="0.04197649"
                           z3="2.81912"
                           zFract="0.34069864"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51722"
                           xFract="0.85043799"
                           y3="1.5389"
                           yFract="0.17409881"
                           z3="4.11432"
                           zFract="0.49722723"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73244"
                           xFract="0.6485223"
                           y3="0.24357"
                           yFract="0.02755556"
                           z3="5.38039"
                           zFract="0.65023538"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39678"
                           xFract="0.83681238"
                           y3="1.18379"
                           yFract="0.13392451"
                           z3="6.92568"
                           zFract="0.83698806"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0967"
                           xFract="0.68973175"
                           y3="2.84852"
                           yFract="0.32225871"
                           z3="0.11093"
                           zFract="0.0134062"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.85431"
                           xFract="0.88857365"
                           y3="4.31071"
                           yFract="0.48767916"
                           z3="1.27944"
                           zFract="0.15462395"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94908"
                           xFract="0.67303121"
                           y3="2.92361"
                           yFract="0.33075379"
                           z3="2.53187"
                           zFract="0.30598367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44358"
                           xFract="0.84210695"
                           y3="4.3238"
                           yFract="0.48916006"
                           z3="4.07759"
                           zFract="0.49278831"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.16168"
                           xFract="0.69708307"
                           y3="2.71539"
                           yFract="0.30719745"
                           z3="5.74742"
                           zFract="0.694592"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52144"
                           xFract="0.85091541"
                           y3="4.18635"
                           yFract="0.47361007"
                           z3="7.05458"
                           zFract="0.85256599"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94641"
                           xFract="0.67272915"
                           y3="5.84844"
                           yFract="0.66164561"
                           z3="0.01213"
                           zFract="0.00146594"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18379"
                           xFract="0.8127164"
                           y3="7.56637"
                           yFract="0.85599843"
                           z3="1.32118"
                           zFract="0.15966835"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.11833"
                           xFract="0.6921788"
                           y3="5.67159"
                           yFract="0.64163821"
                           z3="2.58327"
                           zFract="0.3121955"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03182"
                           xFract="0.79552373"
                           y3="7.41062"
                           yFract="0.83837812"
                           z3="3.92216"
                           zFract="0.47400415"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06059"
                           xFract="0.68564656"
                           y3="5.99498"
                           yFract="0.67822397"
                           z3="5.47125"
                           zFract="0.66121607"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19584"
                           xFract="0.81407964"
                           y3="7.45835"
                           yFract="0.84377791"
                           z3="7.07047"
                           zFract="0.85448634"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s10s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s26s27;s4s10s11s12s22s24s27s28;s24s25;s12s18s30;s14s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s24s39s40;s37s41;s20s38;s15s43;s20s26s28s38s39s40s43s44;s15s17s45;s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13973"
                           xFract="0.01580793"
                           y3="8.64001"
                           yFract="0.97746145"
                           z3="8.04448"
                           zFract="0.97219821"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36325"
                           xFract="0.15422717"
                           y3="1.29562"
                           yFract="0.14657606"
                           z3="1.47617"
                           zFract="0.17839933"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00338"
                           xFract="0.00038239"
                           y3="8.64928"
                           yFract="0.97851018"
                           z3="3.06754"
                           zFract="0.3707209"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37671"
                           xFract="0.15574993"
                           y3="1.21926"
                           yFract="0.1379373"
                           z3="4.48441"
                           zFract="0.54195366"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63087"
                           xFract="0.97642742"
                           y3="8.60945"
                           yFract="0.97400414"
                           z3="5.36289"
                           zFract="0.64812046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54733"
                           xFract="0.17505251"
                           y3="1.24504"
                           yFract="0.14085384"
                           z3="6.81865"
                           zFract="0.82405318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14384"
                           xFract="0.0162729"
                           y3="2.70984"
                           yFract="0.30656957"
                           z3="8.09395"
                           zFract="0.9781768"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44298"
                           xFract="0.16324719"
                           y3="4.69863"
                           yFract="0.53156532"
                           z3="1.51187"
                           zFract="0.18271377"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.35103"
                           xFract="0.03971272"
                           y3="2.96752"
                           yFract="0.33572142"
                           z3="2.86469"
                           zFract="0.34620591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09418"
                           xFract="0.12378675"
                           y3="4.69715"
                           yFract="0.53139789"
                           z3="4.19255"
                           zFract="0.50668155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05487"
                           xFract="0.00620755"
                           y3="2.96053"
                           yFract="0.33493062"
                           z3="5.42643"
                           zFract="0.65579944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2485"
                           xFract="0.14124528"
                           y3="4.58104"
                           yFract="0.51826213"
                           z3="6.86132"
                           zFract="0.82920997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0751"
                           xFract="0.00849621"
                           y3="6.12107"
                           yFract="0.69248878"
                           z3="0.08035"
                           zFract="0.00971053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60982"
                           xFract="0.18212213"
                           y3="7.58945"
                           yFract="0.85860952"
                           z3="1.50212"
                           zFract="0.18153546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63605"
                           xFract="0.97701345"
                           y3="6.15315"
                           yFract="0.69611805"
                           z3="2.61563"
                           zFract="0.3161063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52608"
                           xFract="0.17264845"
                           y3="7.17549"
                           yFract="0.8117774"
                           z3="4.33765"
                           zFract="0.5242173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.47631"
                           xFract="0.95894175"
                           y3="5.90721"
                           yFract="0.66829437"
                           z3="5.46279"
                           zFract="0.66019365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62208"
                           xFract="0.18350912"
                           y3="7.40386"
                           yFract="0.83761335"
                           z3="6.65814"
                           zFract="0.80465509"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00314"
                           xFract="0.33975118"
                           y3="8.65363"
                           yFract="0.97900231"
                           z3="0.02177"
                           zFract="0.00263097"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.07372"
                           xFract="0.46086802"
                           y3="1.68959"
                           yFract="0.19114666"
                           z3="1.30753"
                           zFract="0.15801871"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84342"
                           xFract="0.32168174"
                           y3="0.12584"
                           yFract="0.01423653"
                           z3="2.96584"
                           zFract="0.35843017"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1999"
                           xFract="0.47514301"
                           y3="1.72838"
                           yFract="0.19553505"
                           z3="4.18604"
                           zFract="0.5058948"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.24374"
                           xFract="0.36697073"
                           y3="8.78371"
                           yFract="0.99371852"
                           z3="5.47227"
                           zFract="0.66133934"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18063"
                           xFract="0.47296296"
                           y3="1.90421"
                           yFract="0.21542705"
                           z3="6.8007"
                           zFract="0.82188387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78035"
                           xFract="0.3145465"
                           y3="3.12084"
                           yFract="0.35306681"
                           z3="8.11313"
                           zFract="0.98049475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32367"
                           xFract="0.48914535"
                           y3="4.43633"
                           yFract="0.5018908"
                           z3="1.48208"
                           zFract="0.17911357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.66724"
                           xFract="0.30175015"
                           y3="3.08994"
                           yFract="0.34957103"
                           z3="2.92631"
                           zFract="0.35365286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62974"
                           xFract="0.52377166"
                           y3="4.29153"
                           yFract="0.48550929"
                           z3="4.16297"
                           zFract="0.50310672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66057"
                           xFract="0.30099556"
                           y3="3.28997"
                           yFract="0.37220082"
                           z3="5.36468"
                           zFract="0.64833678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67544"
                           xFract="0.52894179"
                           y3="4.37945"
                           yFract="0.49545586"
                           z3="6.98288"
                           zFract="0.84390084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.04014"
                           xFract="0.34393706"
                           y3="5.81199"
                           yFract="0.65752194"
                           z3="8.24838"
                           zFract="0.9968401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.18702"
                           xFract="0.47368587"
                           y3="7.03494"
                           yFract="0.7958767"
                           z3="1.55907"
                           zFract="0.18841803"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99242"
                           xFract="0.3385384"
                           y3="5.58138"
                           yFract="0.63143258"
                           z3="3.05154"
                           zFract="0.36878726"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47318"
                           xFract="0.50605972"
                           y3="7.17687"
                           yFract="0.81193352"
                           z3="3.8072"
                           zFract="0.46011091"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1572"
                           xFract="0.35718029"
                           y3="5.72693"
                           yFract="0.64789894"
                           z3="5.48134"
                           zFract="0.66243547"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5004"
                           xFract="0.50913917"
                           y3="7.30483"
                           yFract="0.82640989"
                           z3="6.74485"
                           zFract="0.81513424"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67808"
                           xFract="0.64237244"
                           y3="0.38863"
                           yFract="0.04396648"
                           z3="8.1000"
                           zFract="0.97890796"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67519"
                           xFract="0.86830945"
                           y3="1.37285"
                           yFract="0.15531324"
                           z3="1.44258"
                           zFract="0.17433988"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84442"
                           xFract="0.66119081"
                           y3="0.36767"
                           yFract="0.04159524"
                           z3="2.83198"
                           zFract="0.34225281"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.5043"
                           xFract="0.84897633"
                           y3="1.53688"
                           yFract="0.17387028"
                           z3="4.1144"
                           zFract="0.4972369"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73539"
                           xFract="0.64885603"
                           y3="0.23417"
                           yFract="0.02649212"
                           z3="5.36707"
                           zFract="0.64862562"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38601"
                           xFract="0.83559395"
                           y3="1.18243"
                           yFract="0.13377065"
                           z3="6.91904"
                           zFract="0.83618559"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09625"
                           xFract="0.68968084"
                           y3="2.83274"
                           yFract="0.32047349"
                           z3="0.12135"
                           zFract="0.01466549"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.86319"
                           xFract="0.88957826"
                           y3="4.29941"
                           yFract="0.48640077"
                           z3="1.28437"
                           zFract="0.15521975"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95341"
                           xFract="0.67352107"
                           y3="2.91377"
                           yFract="0.32964057"
                           z3="2.53633"
                           zFract="0.30652267"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44455"
                           xFract="0.84221669"
                           y3="4.31636"
                           yFract="0.48831836"
                           z3="4.08083"
                           zFract="0.49317987"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15496"
                           xFract="0.69632282"
                           y3="2.7079"
                           yFract="0.30635009"
                           z3="5.76033"
                           zFract="0.69615221"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51975"
                           xFract="0.85072422"
                           y3="4.18948"
                           yFract="0.47396417"
                           z3="7.05178"
                           zFract="0.8522276"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9584"
                           xFract="0.6740856"
                           y3="5.85188"
                           yFract="0.66203478"
                           z3="0.01358"
                           zFract="0.00164118"/>
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                           id="a50"
                           x3="7.19076"
                           xFract="0.81350493"
                           y3="7.58518"
                           yFract="0.85812644"
                           z3="1.32824"
                           zFract="0.16052157"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.13121"
                           xFract="0.69363594"
                           y3="5.68313"
                           yFract="0.64294376"
                           z3="2.58594"
                           zFract="0.31251818"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03071"
                           xFract="0.79539815"
                           y3="7.40548"
                           yFract="0.83779663"
                           z3="3.91966"
                           zFract="0.47370202"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06417"
                           xFract="0.68605157"
                           y3="6.00251"
                           yFract="0.67907585"
                           z3="5.47711"
                           zFract="0.66192427"/>
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                           id="a54"
                           x3="7.19565"
                           xFract="0.81405814"
                           y3="7.45452"
                           yFract="0.84334462"
                           z3="7.07466"
                           zFract="0.85499271"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s10s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s27;s4s10s11s12s22s24s27s28;s24s25;s12s18s30;s14s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s38s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1536"
                           xFract="0.01737707"
                           y3="8.64092"
                           yFract="0.9775644"
                           z3="8.05967"
                           zFract="0.97403396"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36367"
                           xFract="0.15427469"
                           y3="1.30166"
                           yFract="0.14725937"
                           z3="1.47685"
                           zFract="0.17848151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00295"
                           xFract="0.00033374"
                           y3="8.66133"
                           yFract="0.97987342"
                           z3="3.07283"
                           zFract="0.37136021"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37683"
                           xFract="0.15576351"
                           y3="1.21545"
                           yFract="0.13750627"
                           z3="4.49118"
                           zFract="0.54277183"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62718"
                           xFract="0.97600997"
                           y3="8.61536"
                           yFract="0.97467275"
                           z3="5.3688"
                           zFract="0.6488347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5509"
                           xFract="0.17545639"
                           y3="1.24705"
                           yFract="0.14108124"
                           z3="6.82018"
                           zFract="0.82423808"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14596"
                           xFract="0.01651274"
                           y3="2.69881"
                           yFract="0.30532172"
                           z3="8.09035"
                           zFract="0.97774173"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44303"
                           xFract="0.16325284"
                           y3="4.69499"
                           yFract="0.53115352"
                           z3="1.5074"
                           zFract="0.18217356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.35535"
                           xFract="0.04020145"
                           y3="2.97128"
                           yFract="0.33614679"
                           z3="2.85655"
                           zFract="0.34522216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09057"
                           xFract="0.12337834"
                           y3="4.69506"
                           yFract="0.53116144"
                           z3="4.1832"
                           zFract="0.50555158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05834"
                           xFract="0.00660012"
                           y3="2.95659"
                           yFract="0.33448488"
                           z3="5.42824"
                           zFract="0.65601819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.26446"
                           xFract="0.14305087"
                           y3="4.5852"
                           yFract="0.51873276"
                           z3="6.86211"
                           zFract="0.82930544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07858"
                           xFract="0.00888991"
                           y3="6.11435"
                           yFract="0.69172853"
                           z3="0.08433"
                           zFract="0.01019152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59832"
                           xFract="0.18082111"
                           y3="7.59366"
                           yFract="0.8590858"
                           z3="1.50406"
                           zFract="0.18176991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.61812"
                           xFract="0.97498499"
                           y3="6.15453"
                           yFract="0.69627417"
                           z3="2.61503"
                           zFract="0.31603379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52009"
                           xFract="0.17197079"
                           y3="7.1756"
                           yFract="0.81178985"
                           z3="4.33103"
                           zFract="0.52341725"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.46423"
                           xFract="0.95757511"
                           y3="5.91419"
                           yFract="0.66908403"
                           z3="5.45455"
                           zFract="0.65919783"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62571"
                           xFract="0.18391979"
                           y3="7.41775"
                           yFract="0.83918476"
                           z3="6.64088"
                           zFract="0.80256917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99782"
                           xFract="0.33914932"
                           y3="8.65478"
                           yFract="0.97913241"
                           z3="0.02171"
                           zFract="0.00262372"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.0616"
                           xFract="0.45949686"
                           y3="1.69484"
                           yFract="0.19174061"
                           z3="1.32059"
                           zFract="0.15959704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84371"
                           xFract="0.32171455"
                           y3="0.13104"
                           yFract="0.01482481"
                           z3="2.95541"
                           zFract="0.35716967"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22232"
                           xFract="0.47767943"
                           y3="1.70869"
                           yFract="0.19330749"
                           z3="4.18704"
                           zFract="0.50601565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2362"
                           xFract="0.36611772"
                           y3="8.78072"
                           yFract="0.99338025"
                           z3="5.47067"
                           zFract="0.66114597"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17992"
                           xFract="0.47288263"
                           y3="1.89695"
                           yFract="0.21460571"
                           z3="6.80212"
                           zFract="0.82205548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78355"
                           xFract="0.31490853"
                           y3="3.1197"
                           yFract="0.35293784"
                           z3="8.11221"
                           zFract="0.98038357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31138"
                           xFract="0.48775496"
                           y3="4.4452"
                           yFract="0.50289428"
                           z3="1.46712"
                           zFract="0.17730561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.68149"
                           xFract="0.30336228"
                           y3="3.10466"
                           yFract="0.35123634"
                           z3="2.93551"
                           zFract="0.3547647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62667"
                           xFract="0.52342434"
                           y3="4.29109"
                           yFract="0.48545951"
                           z3="4.16347"
                           zFract="0.50316715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65729"
                           xFract="0.30062448"
                           y3="3.29162"
                           yFract="0.37238749"
                           z3="5.3693"
                           zFract="0.64889512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67597"
                           xFract="0.52900175"
                           y3="4.37228"
                           yFract="0.4946447"
                           z3="6.98297"
                           zFract="0.84391171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03586"
                           xFract="0.34345286"
                           y3="5.81378"
                           yFract="0.65772445"
                           z3="8.25727"
                           zFract="0.99791448"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20103"
                           xFract="0.47527085"
                           y3="7.02684"
                           yFract="0.79496033"
                           z3="1.55716"
                           zFract="0.1881872"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97811"
                           xFract="0.33691949"
                           y3="5.58648"
                           yFract="0.63200955"
                           z3="3.03655"
                           zFract="0.36697567"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47178"
                           xFract="0.50590133"
                           y3="7.17412"
                           yFract="0.81162241"
                           z3="3.8041"
                           zFract="0.45973627"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.16478"
                           xFract="0.35803783"
                           y3="5.73547"
                           yFract="0.64886509"
                           z3="5.48225"
                           zFract="0.66254545"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50274"
                           xFract="0.5094039"
                           y3="7.31025"
                           yFract="0.82702307"
                           z3="6.74159"
                           zFract="0.81474026"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67677"
                           xFract="0.64222424"
                           y3="0.38426"
                           yFract="0.0434721"
                           z3="8.09687"
                           zFract="0.97852969"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.6764"
                           xFract="0.86844634"
                           y3="1.37009"
                           yFract="0.155001"
                           z3="1.42932"
                           zFract="0.17273737"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83445"
                           xFract="0.66006289"
                           y3="0.36395"
                           yFract="0.04117438"
                           z3="2.84382"
                           zFract="0.34368371"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49098"
                           xFract="0.84746941"
                           y3="1.53522"
                           yFract="0.17368248"
                           z3="4.11406"
                           zFract="0.49719581"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73849"
                           xFract="0.64920674"
                           y3="0.22381"
                           yFract="0.02532007"
                           z3="5.35395"
                           zFract="0.64704003"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37728"
                           xFract="0.8346063"
                           y3="1.18178"
                           yFract="0.13369711"
                           z3="6.91201"
                           zFract="0.835336"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09512"
                           xFract="0.689553"
                           y3="2.81682"
                           yFract="0.31867243"
                           z3="0.1319"
                           zFract="0.01594049"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.87061"
                           xFract="0.8904177"
                           y3="4.28754"
                           yFract="0.4850579"
                           z3="1.28954"
                           zFract="0.15584456"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95809"
                           xFract="0.67405053"
                           y3="2.90374"
                           yFract="0.32850586"
                           z3="2.54162"
                           zFract="0.30716198"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44442"
                           xFract="0.84220198"
                           y3="4.30823"
                           yFract="0.4873986"
                           z3="4.08365"
                           zFract="0.49352068"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1473"
                           xFract="0.69545623"
                           y3="2.70188"
                           yFract="0.30566904"
                           z3="5.77177"
                           zFract="0.69753476"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51761"
                           xFract="0.85048211"
                           y3="4.19462"
                           yFract="0.47454567"
                           z3="7.04838"
                           zFract="0.8518167"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97052"
                           xFract="0.67545676"
                           y3="5.85503"
                           yFract="0.66239115"
                           z3="0.01586"
                           zFract="0.00191673"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19744"
                           xFract="0.81426065"
                           y3="7.60502"
                           yFract="0.86037098"
                           z3="1.33516"
                           zFract="0.16135787"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14351"
                           xFract="0.69502746"
                           y3="5.69428"
                           yFract="0.64420518"
                           z3="2.58817"
                           zFract="0.31278768"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02962"
                           xFract="0.79527484"
                           y3="7.40098"
                           yFract="0.83728753"
                           z3="3.91761"
                           zFract="0.47345427"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06672"
                           xFract="0.68634005"
                           y3="6.0085"
                           yFract="0.67975351"
                           z3="5.48346"
                           zFract="0.66269168"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19502"
                           xFract="0.81398687"
                           y3="7.45089"
                           yFract="0.84293395"
                           z3="7.07805"
                           zFract="0.8554024"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s10s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s27;s4s10s11s12s22s24s27s28;s24s25;s12s18s30;s14s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s22s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1675"
                           xFract="0.01894961"
                           y3="8.64223"
                           yFract="0.9777126"
                           z3="8.0764"
                           zFract="0.97605583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36482"
                           xFract="0.15440479"
                           y3="1.30789"
                           yFract="0.14796419"
                           z3="1.47671"
                           zFract="0.17846459"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00296"
                           xFract="0.00033487"
                           y3="8.67379"
                           yFract="0.98128305"
                           z3="3.07589"
                           zFract="0.37173002"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37789"
                           xFract="0.15588343"
                           y3="1.21268"
                           yFract="0.13719289"
                           z3="4.49649"
                           zFract="0.54341356"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62302"
                           xFract="0.97553934"
                           y3="8.62048"
                           yFract="0.97525198"
                           z3="5.37686"
                           zFract="0.64980877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55525"
                           xFract="0.17594851"
                           y3="1.24956"
                           yFract="0.1413652"
                           z3="6.82189"
                           zFract="0.82444474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14874"
                           xFract="0.01682725"
                           y3="2.68757"
                           yFract="0.30405012"
                           z3="8.08729"
                           zFract="0.97737192"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44321"
                           xFract="0.16327321"
                           y3="4.6907"
                           yFract="0.53066819"
                           z3="1.50178"
                           zFract="0.18149437"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.35786"
                           xFract="0.04048541"
                           y3="2.97374"
                           yFract="0.3364251"
                           z3="2.84801"
                           zFract="0.34419008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.08803"
                           xFract="0.12309099"
                           y3="4.69365"
                           yFract="0.53100192"
                           z3="4.17358"
                           zFract="0.50438897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0617"
                           xFract="0.00698024"
                           y3="2.9520"
                           yFract="0.33396561"
                           z3="5.43158"
                           zFract="0.65642184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28065"
                           xFract="0.14488247"
                           y3="4.59009"
                           yFract="0.51928598"
                           z3="6.86302"
                           zFract="0.82941542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08178"
                           xFract="0.00925193"
                           y3="6.10809"
                           yFract="0.69102032"
                           z3="0.08765"
                           zFract="0.01059275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58605"
                           xFract="0.17943298"
                           y3="7.59595"
                           yFract="0.85934487"
                           z3="1.50641"
                           zFract="0.18205392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.60086"
                           xFract="0.97303233"
                           y3="6.15584"
                           yFract="0.69642238"
                           z3="2.61512"
                           zFract="0.31604466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51436"
                           xFract="0.17132255"
                           y3="7.17599"
                           yFract="0.81183397"
                           z3="4.32289"
                           zFract="0.52243351"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.45239"
                           xFract="0.95623563"
                           y3="5.92289"
                           yFract="0.67006828"
                           z3="5.44763"
                           zFract="0.65836152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62935"
                           xFract="0.18433159"
                           y3="7.43064"
                           yFract="0.84064303"
                           z3="6.6245"
                           zFract="0.8005896"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99343"
                           xFract="0.33865267"
                           y3="8.65681"
                           yFract="0.97936207"
                           z3="0.02098"
                           zFract="0.00253549"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.04979"
                           xFract="0.45816077"
                           y3="1.69993"
                           yFract="0.19231645"
                           z3="1.33421"
                           zFract="0.16124306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84522"
                           xFract="0.32188538"
                           y3="0.13575"
                           yFract="0.01535767"
                           z3="2.94464"
                           zFract="0.35586809"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24569"
                           xFract="0.48032332"
                           y3="1.68964"
                           yFract="0.19115232"
                           z3="4.18782"
                           zFract="0.50610992"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.22822"
                           xFract="0.36521492"
                           y3="8.77773"
                           yFract="0.99304199"
                           z3="5.46879"
                           zFract="0.66091877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17937"
                           xFract="0.47282041"
                           y3="1.8881"
                           yFract="0.21360449"
                           z3="6.80331"
                           zFract="0.82219929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78552"
                           xFract="0.3151314"
                           y3="3.11937"
                           yFract="0.35290051"
                           z3="8.11234"
                           zFract="0.98039928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29963"
                           xFract="0.48642566"
                           y3="4.45293"
                           yFract="0.50376879"
                           z3="1.45132"
                           zFract="0.17539614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.6968"
                           xFract="0.30509433"
                           y3="3.11896"
                           yFract="0.35285412"
                           z3="2.94417"
                           zFract="0.35581129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62474"
                           xFract="0.523206"
                           y3="4.29011"
                           yFract="0.48534864"
                           z3="4.16432"
                           zFract="0.50326987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65441"
                           xFract="0.30029866"
                           y3="3.29245"
                           yFract="0.37248139"
                           z3="5.37489"
                           zFract="0.64957069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67615"
                           xFract="0.52902211"
                           y3="4.3648"
                           yFract="0.49379847"
                           z3="6.98241"
                           zFract="0.84384404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03046"
                           xFract="0.34284194"
                           y3="5.81588"
                           yFract="0.65796203"
                           z3="8.26477"
                           zFract="0.99882088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21637"
                           xFract="0.47700629"
                           y3="7.02024"
                           yFract="0.79421366"
                           z3="1.55398"
                           zFract="0.18780289"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96274"
                           xFract="0.33518065"
                           y3="5.59237"
                           yFract="0.6326759"
                           z3="3.02113"
                           zFract="0.36511212"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47126"
                           xFract="0.5058425"
                           y3="7.17253"
                           yFract="0.81144253"
                           z3="3.80339"
                           zFract="0.45965046"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17214"
                           xFract="0.35887048"
                           y3="5.74423"
                           yFract="0.64985612"
                           z3="5.48385"
                           zFract="0.66273881"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50562"
                           xFract="0.50972972"
                           y3="7.31559"
                           yFract="0.82762719"
                           z3="6.73965"
                           zFract="0.8145058"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67382"
                           xFract="0.6418905"
                           y3="0.3783"
                           yFract="0.04279783"
                           z3="8.09533"
                           zFract="0.97834357"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.6773"
                           xFract="0.86854816"
                           y3="1.3671"
                           yFract="0.15466273"
                           z3="1.41588"
                           zFract="0.17111311"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82327"
                           xFract="0.65879807"
                           y3="0.3598"
                           yFract="0.04070489"
                           z3="2.85449"
                           zFract="0.34497321"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.47737"
                           xFract="0.84592968"
                           y3="1.53403"
                           yFract="0.17354785"
                           z3="4.11332"
                           zFract="0.49710638"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74176"
                           xFract="0.64957669"
                           y3="0.2124"
                           yFract="0.02402923"
                           z3="5.34117"
                           zFract="0.64549553"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37074"
                           xFract="0.83386642"
                           y3="1.18171"
                           yFract="0.13368919"
                           z3="6.90467"
                           zFract="0.83444894"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09333"
                           xFract="0.6893505"
                           y3="2.80087"
                           yFract="0.31686797"
                           z3="0.14248"
                           zFract="0.01721911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.87649"
                           xFract="0.89108292"
                           y3="4.27507"
                           yFract="0.48364714"
                           z3="1.29487"
                           zFract="0.15648871"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96301"
                           xFract="0.67460714"
                           y3="2.89362"
                           yFract="0.32736096"
                           z3="2.5477"
                           zFract="0.30789677"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44315"
                           xFract="0.84205831"
                           y3="4.29938"
                           yFract="0.48639738"
                           z3="4.08606"
                           zFract="0.49381193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13869"
                           xFract="0.69448216"
                           y3="2.69741"
                           yFract="0.30516334"
                           z3="5.78167"
                           zFract="0.69873121"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51504"
                           xFract="0.85019137"
                           y3="4.20169"
                           yFract="0.47534551"
                           z3="7.04448"
                           zFract="0.85134537"/>
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                           id="a49"
                           x3="5.98273"
                           xFract="0.6768381"
                           y3="5.85783"
                           yFract="0.66270791"
                           z3="0.01899"
                           zFract="0.002295"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20382"
                           xFract="0.81498243"
                           y3="7.6259"
                           yFract="0.86273318"
                           z3="1.34186"
                           zFract="0.16216758"/>
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                           id="a51"
                           x3="6.15509"
                           xFract="0.69633753"
                           y3="5.70487"
                           yFract="0.64540325"
                           z3="2.58985"
                           zFract="0.31299071"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02862"
                           xFract="0.79516171"
                           y3="7.39726"
                           yFract="0.83686668"
                           z3="3.91607"
                           zFract="0.47326816"/>
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                           id="a53"
                           x3="6.06814"
                           xFract="0.6865007"
                           y3="6.0129"
                           yFract="0.68025129"
                           z3="5.49027"
                           zFract="0.66351469"/>
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                           id="a54"
                           x3="7.19409"
                           xFract="0.81388166"
                           y3="7.4476"
                           yFract="0.84256174"
                           z3="7.08067"
                           zFract="0.85571904"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s11;s8;s3s13;;s3s10;;s1s16;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s8s9s10s20s22s26;s22s27;s4s10s11s12s22s24s27s28;s24s25;s12s30;s19s26;s8s10s16s26s27s28s32;s23s32s33;s10s12s16s18s28s29s30s33s34;s23s31s35;s24;;s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s22s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18132"
                           xFract="0.02051309"
                           y3="8.64391"
                           yFract="0.97790267"
                           z3="8.09449"
                           zFract="0.97824206"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36674"
                           xFract="0.154622"
                           y3="1.31434"
                           yFract="0.14869389"
                           z3="1.47576"
                           zFract="0.17834978"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00339"
                           xFract="0.00038352"
                           y3="8.68665"
                           yFract="0.98273793"
                           z3="3.07675"
                           zFract="0.37183396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37993"
                           xFract="0.15611422"
                           y3="1.21097"
                           yFract="0.13699944"
                           z3="4.50026"
                           zFract="0.54386918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6184"
                           xFract="0.97501667"
                           y3="8.62482"
                           yFract="0.97574298"
                           z3="5.38703"
                           zFract="0.65103784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56042"
                           xFract="0.17653341"
                           y3="1.25254"
                           yFract="0.14170233"
                           z3="6.82379"
                           zFract="0.82467436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1521"
                           xFract="0.01720737"
                           y3="2.67625"
                           yFract="0.30276947"
                           z3="8.08469"
                           zFract="0.9770577"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44346"
                           xFract="0.16330149"
                           y3="4.68572"
                           yFract="0.53010479"
                           z3="1.49496"
                           zFract="0.18067015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.35861"
                           xFract="0.04057026"
                           y3="2.97476"
                           yFract="0.33654049"
                           z3="2.83914"
                           zFract="0.34311812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.08649"
                           xFract="0.12291677"
                           y3="4.6930"
                           yFract="0.53092839"
                           z3="4.16384"
                           zFract="0.50321186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06495"
                           xFract="0.00734792"
                           y3="2.9468"
                           yFract="0.33337732"
                           z3="5.43643"
                           zFract="0.65700797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29692"
                           xFract="0.14672313"
                           y3="4.59574"
                           yFract="0.51992517"
                           z3="6.86403"
                           zFract="0.82953748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08466"
                           xFract="0.00957775"
                           y3="6.10232"
                           yFract="0.69036755"
                           z3="0.09027"
                           zFract="0.01090939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57312"
                           xFract="0.17797018"
                           y3="7.59629"
                           yFract="0.85938334"
                           z3="1.50922"
                           zFract="0.18239351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.58445"
                           xFract="0.97117584"
                           y3="6.15702"
                           yFract="0.69655587"
                           z3="2.61584"
                           zFract="0.31613168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50885"
                           xFract="0.17069919"
                           y3="7.17664"
                           yFract="0.8119075"
                           z3="4.31317"
                           zFract="0.52125882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.44095"
                           xFract="0.9549414"
                           y3="5.93321"
                           yFract="0.6712358"
                           z3="5.44201"
                           zFract="0.65768233"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6329"
                           xFract="0.18473321"
                           y3="7.44246"
                           yFract="0.84198025"
                           z3="6.60914"
                           zFract="0.7987333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98998"
                           xFract="0.33826236"
                           y3="8.65969"
                           yFract="0.97968789"
                           z3="0.01964"
                           zFract="0.00237355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.03834"
                           xFract="0.45686541"
                           y3="1.70485"
                           yFract="0.19287306"
                           z3="1.34837"
                           zFract="0.16295434"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84794"
                           xFract="0.3221931"
                           y3="0.13992"
                           yFract="0.01582943"
                           z3="2.93359"
                           zFract="0.35453267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26982"
                           xFract="0.4830532"
                           y3="1.67144"
                           yFract="0.18909332"
                           z3="4.18837"
                           zFract="0.50617638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2199"
                           xFract="0.36427367"
                           y3="8.77476"
                           yFract="0.99270599"
                           z3="5.46656"
                           zFract="0.66064927"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17891"
                           xFract="0.47276837"
                           y3="1.87761"
                           yFract="0.21241774"
                           z3="6.8043"
                           zFract="0.82231894"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78625"
                           xFract="0.31521398"
                           y3="3.11982"
                           yFract="0.35295142"
                           z3="8.11349"
                           zFract="0.98053826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28863"
                           xFract="0.48518121"
                           y3="4.45945"
                           yFract="0.50450641"
                           z3="1.4348"
                           zFract="0.17339965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.71312"
                           xFract="0.30694064"
                           y3="3.13277"
                           yFract="0.35441648"
                           z3="2.95235"
                           zFract="0.35679986"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62393"
                           xFract="0.52311436"
                           y3="4.28867"
                           yFract="0.48518573"
                           z3="4.16547"
                           zFract="0.50340885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65203"
                           xFract="0.30002941"
                           y3="3.29241"
                           yFract="0.37247687"
                           z3="5.3814"
                           zFract="0.65035744"/>
                     <atom elementType="Cu"
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                           xFract="0.52900401"
                           y3="4.35709"
                           yFract="0.49292622"
                           z3="6.98126"
                           zFract="0.84370506"/>
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                           xFract="0.34209754"
                           y3="5.81839"
                           yFract="0.65824599"
                           z3="8.27074"
                           zFract="0.99954237"/>
                     <atom elementType="Cu"
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                           xFract="0.4788956"
                           y3="7.01522"
                           yFract="0.79364574"
                           z3="1.54949"
                           zFract="0.18726026"/>
                     <atom elementType="Cu"
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                           y3="5.59915"
                           yFract="0.63344293"
                           z3="3.00539"
                           zFract="0.3632099"/>
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                           xFract="0.50587418"
                           y3="7.17204"
                           yFract="0.8113871"
                           z3="3.80507"
                           zFract="0.45985349"/>
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                           y3="5.75318"
                           yFract="0.65086865"
                           z3="5.48603"
                           zFract="0.66300227"/>
                     <atom elementType="Cu"
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                           xFract="0.51011776"
                           y3="7.32085"
                           yFract="0.82822227"
                           z3="6.7391"
                           zFract="0.81443933"/>
                     <atom elementType="Cu"
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                           xFract="0.64137009"
                           y3="0.37072"
                           yFract="0.04194029"
                           z3="8.09541"
                           zFract="0.97835324"/>
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                           y3="1.36386"
                           yFract="0.15429618"
                           z3="1.40235"
                           zFract="0.16947797"/>
                     <atom elementType="Cu"
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                           yFract="0.04018222"
                           z3="2.86379"
                           zFract="0.34609714"/>
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                           xFract="0.84436394"
                           y3="1.53339"
                           yFract="0.17347545"
                           z3="4.11222"
                           zFract="0.49697344"/>
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                           y3="0.19986"
                           yFract="0.02261056"
                           z3="5.32889"
                           zFract="0.64401146"/>
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                           xFract="0.83338222"
                           y3="1.1821"
                           yFract="0.13373332"
                           z3="6.89713"
                           zFract="0.83353771"/>
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                           yFract="0.3150737"
                           z3="0.15302"
                           zFract="0.0184929"/>
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                           y3="4.26201"
                           yFract="0.48216964"
                           z3="1.30028"
                           zFract="0.15714252"/>
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                           x3="5.96811"
                           xFract="0.67518411"
                           y3="2.8835"
                           yFract="0.32621607"
                           z3="2.55456"
                           zFract="0.30872582"/>
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                           xFract="0.8417834"
                           y3="4.2898"
                           yFract="0.48531357"
                           z3="4.08808"
                           zFract="0.49405605"/>
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                           xFract="0.69340175"
                           y3="2.69457"
                           yFract="0.30484204"
                           z3="5.78995"
                           zFract="0.69973187"/>
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                           yFract="0.47635013"
                           z3="7.04014"
                           zFract="0.85082087"/>
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                           xFract="0.6782251"
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                           z3="0.02299"
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                           xFract="0.81566801"
                           y3="7.64781"
                           yFract="0.8652119"
                           z3="1.34827"
                           zFract="0.16294225"/>
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                           xFract="0.69754917"
                           y3="5.71472"
                           yFract="0.6465176"
                           z3="2.5909"
                           zFract="0.31311761"/>
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                           xFract="0.79506328"
                           y3="7.3945"
                           yFract="0.83655444"
                           z3="3.91512"
                           zFract="0.47315335"/>
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                           xFract="0.68652446"
                           y3="6.01562"
                           yFract="0.68055901"
                           z3="5.49754"
                           zFract="0.66439329"/>
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                           y3="7.44476"
                           yFract="0.84224045"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.231">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19495"
                           xFract="0.02205508"
                           y3="8.64597"
                           yFract="0.97813572"
                           z3="8.11376"
                           zFract="0.98057089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3695"
                           xFract="0.15493425"
                           y3="1.3210"
                           yFract="0.14944735"
                           z3="1.47402"
                           zFract="0.17813949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00419"
                           xFract="0.00047402"
                           y3="8.6999"
                           yFract="0.98423692"
                           z3="3.07547"
                           zFract="0.37167927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38296"
                           xFract="0.156457"
                           y3="1.21033"
                           yFract="0.13692703"
                           z3="4.50243"
                           zFract="0.54413143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61334"
                           xFract="0.97444422"
                           y3="8.62835"
                           yFract="0.97614233"
                           z3="5.39917"
                           zFract="0.652505"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56642"
                           xFract="0.1772122"
                           y3="1.25599"
                           yFract="0.14209264"
                           z3="6.82588"
                           zFract="0.82492694"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15597"
                           xFract="0.0176452"
                           y3="2.66502"
                           yFract="0.30149899"
                           z3="8.08245"
                           zFract="0.97678699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44373"
                           xFract="0.16333204"
                           y3="4.67997"
                           yFract="0.52945428"
                           z3="1.48692"
                           zFract="0.1796985"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.3577"
                           xFract="0.04046731"
                           y3="2.97426"
                           yFract="0.33648393"
                           z3="2.83006"
                           zFract="0.34202077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.08587"
                           xFract="0.12284662"
                           y3="4.69313"
                           yFract="0.5309431"
                           z3="4.15411"
                           zFract="0.50203597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06806"
                           xFract="0.00769976"
                           y3="2.94102"
                           yFract="0.33272342"
                           z3="5.44278"
                           zFract="0.65777539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31316"
                           xFract="0.14856039"
                           y3="4.60219"
                           yFract="0.52065487"
                           z3="6.86508"
                           zFract="0.82966437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08718"
                           xFract="0.00986285"
                           y3="6.09707"
                           yFract="0.68977361"
                           z3="0.09216"
                           zFract="0.0111378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5596"
                           xFract="0.17644064"
                           y3="7.59463"
                           yFract="0.85919554"
                           z3="1.51255"
                           zFract="0.18279595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.56903"
                           xFract="0.96943134"
                           y3="6.15801"
                           yFract="0.69666787"
                           z3="2.61716"
                           zFract="0.3162912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50354"
                           xFract="0.17009846"
                           y3="7.17754"
                           yFract="0.81200932"
                           z3="4.30182"
                           zFract="0.51988714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.4301"
                           xFract="0.95371392"
                           y3="5.94508"
                           yFract="0.67257868"
                           z3="5.43761"
                           zFract="0.65715058"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63626"
                           xFract="0.18511334"
                           y3="7.45316"
                           yFract="0.84319076"
                           z3="6.59493"
                           zFract="0.79701598"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98748"
                           xFract="0.33797953"
                           y3="8.66338"
                           yFract="0.98010534"
                           z3="0.01776"
                           zFract="0.00214635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.02728"
                           xFract="0.45561417"
                           y3="1.70959"
                           yFract="0.1934093"
                           z3="1.36301"
                           zFract="0.16472362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85188"
                           xFract="0.32263884"
                           y3="0.14351"
                           yFract="0.01623557"
                           z3="2.92232"
                           zFract="0.35317065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29449"
                           xFract="0.48584416"
                           y3="1.65429"
                           yFract="0.18715311"
                           z3="4.18871"
                           zFract="0.50621747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21136"
                           xFract="0.36330752"
                           y3="8.77184"
                           yFract="0.99237564"
                           z3="5.46388"
                           zFract="0.66032538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17846"
                           xFract="0.47271746"
                           y3="1.86547"
                           yFract="0.21104432"
                           z3="6.80511"
                           zFract="0.82241683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78578"
                           xFract="0.31516081"
                           y3="3.1210"
                           yFract="0.35308491"
                           z3="8.11567"
                           zFract="0.98080172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27856"
                           xFract="0.48404197"
                           y3="4.46468"
                           yFract="0.50509809"
                           z3="1.41768"
                           zFract="0.17133065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73038"
                           xFract="0.3088933"
                           y3="3.14601"
                           yFract="0.35591434"
                           z3="2.96009"
                           zFract="0.35773527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62423"
                           xFract="0.5231483"
                           y3="4.28685"
                           yFract="0.48497983"
                           z3="4.1669"
                           zFract="0.50358167"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6502"
                           xFract="0.29982238"
                           y3="3.29145"
                           yFract="0.37236826"
                           z3="5.38879"
                           zFract="0.65125054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67552"
                           xFract="0.52895084"
                           y3="4.34922"
                           yFract="0.49203588"
                           z3="6.9796"
                           zFract="0.84350444"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.34121511"
                           y3="5.82146"
                           yFract="0.6585933"
                           z3="0.00055"
                           zFract="0.00006647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.25116"
                           xFract="0.48094215"
                           y3="7.01184"
                           yFract="0.79326335"
                           z3="1.54371"
                           zFract="0.18656173"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.33141335"
                           y3="5.60696"
                           yFract="0.63432649"
                           z3="2.98941"
                           zFract="0.36127867"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47256"
                           xFract="0.50598957"
                           y3="7.17256"
                           yFract="0.81144592"
                           z3="3.80909"
                           zFract="0.46033932"/>
                     <atom elementType="Cu"
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                           x3="3.18607"
                           xFract="0.36044641"
                           y3="5.76229"
                           yFract="0.65189929"
                           z3="5.48869"
                           zFract="0.66332374"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.51056576"
                           y3="7.32607"
                           yFract="0.82881281"
                           z3="6.74004"
                           zFract="0.81455294"/>
                     <atom elementType="Cu"
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                           xFract="0.64066415"
                           y3="0.3615"
                           yFract="0.04089721"
                           z3="8.09714"
                           zFract="0.97856232"/>
                     <atom elementType="Cu"
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                           x3="7.67803"
                           xFract="0.86863075"
                           y3="1.36035"
                           yFract="0.15389909"
                           z3="1.38881"
                           zFract="0.16784162"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79751"
                           xFract="0.65588379"
                           y3="0.3500"
                           yFract="0.03959619"
                           z3="2.87151"
                           zFract="0.34703012"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44957"
                           xFract="0.84278461"
                           y3="1.53337"
                           yFract="0.17347319"
                           z3="4.11081"
                           zFract="0.49680304"/>
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                           xFract="0.65038219"
                           y3="0.1861"
                           yFract="0.02105386"
                           z3="5.31727"
                           zFract="0.64260715"/>
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                           y3="1.18285"
                           yFract="0.13381816"
                           z3="6.88954"
                           zFract="0.83262043"/>
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                           xFract="0.68872148"
                           y3="2.76933"
                           yFract="0.31329979"
                           z3="0.16342"
                           zFract="0.01974977"/>
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                           y3="4.24837"
                           yFract="0.48062652"
                           z3="1.30571"
                           zFract="0.15779875"/>
                     <atom elementType="Cu"
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                           x3="5.97331"
                           xFract="0.6757724"
                           y3="2.87344"
                           yFract="0.32507796"
                           z3="2.56215"
                           zFract="0.30964309"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43712"
                           xFract="0.84137612"
                           y3="4.27947"
                           yFract="0.48414492"
                           z3="4.08976"
                           zFract="0.49425909"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.11865"
                           xFract="0.692215"
                           y3="2.69343"
                           yFract="0.30471307"
                           z3="5.79657"
                           zFract="0.70053191"/>
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                           xFract="0.8494775"
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                           yFract="0.47755046"
                           z3="7.03544"
                           zFract="0.85025286"/>
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                           xFract="0.67961436"
                           y3="5.86203"
                           yFract="0.66318307"
                           z3="0.02787"
                           zFract="0.00336817"/>
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                           id="a50"
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                           xFract="0.81631286"
                           y3="7.67075"
                           yFract="0.86780715"
                           z3="1.35435"
                           zFract="0.16367704"/>
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                           id="a51"
                           x3="6.1755"
                           xFract="0.69864655"
                           y3="5.72367"
                           yFract="0.64753013"
                           z3="2.59123"
                           zFract="0.31315749"/>
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                           x3="7.02708"
                           xFract="0.79498748"
                           y3="7.39283"
                           yFract="0.83636551"
                           z3="3.91485"
                           zFract="0.47312072"/>
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                           xFract="0.68640001"
                           y3="6.01662"
                           yFract="0.68067214"
                           z3="5.50524"
                           zFract="0.66532386"/>
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                           x3="7.19194"
                           xFract="0.81363842"
                           y3="7.44249"
                           yFract="0.84198364"
                           z3="7.08391"
                           zFract="0.8561106"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.20827"
                           xFract="0.023562"
                           y3="8.64842"
                           yFract="0.97841289"
                           z3="8.13399"
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                     <atom elementType="Cu"
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                           x3="1.37315"
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                           y3="1.32789"
                           yFract="0.15022683"
                           z3="1.47149"
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                     <atom elementType="Cu"
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                           xFract="0.00060073"
                           y3="8.71356"
                           yFract="0.98578231"
                           z3="3.07216"
                           zFract="0.37127924"/>
                     <atom elementType="Cu"
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                           xFract="0.15691293"
                           y3="1.21076"
                           yFract="0.13697568"
                           z3="4.50296"
                           zFract="0.54419548"/>
                     <atom elementType="Cu"
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                           x3="8.60789"
                           xFract="0.97382765"
                           y3="8.63109"
                           yFract="0.97645231"
                           z3="5.41312"
                           zFract="0.65419089"/>
                     <atom elementType="Cu"
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                           x3="1.57328"
                           xFract="0.17798828"
                           y3="1.25986"
                           yFract="0.14253046"
                           z3="6.82811"
                           zFract="0.82519645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16025"
                           xFract="0.0181294"
                           y3="2.65405"
                           yFract="0.30025794"
                           z3="8.0805"
                           zFract="0.97655133"/>
                     <atom elementType="Cu"
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                           x3="1.44393"
                           xFract="0.16335466"
                           y3="4.67337"
                           yFract="0.52870761"
                           z3="1.47764"
                           zFract="0.17857698"/>
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                           xFract="0.04018448"
                           y3="2.97215"
                           yFract="0.33624522"
                           z3="2.82088"
                           zFract="0.34091134"/>
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                           x3="1.08607"
                           xFract="0.12286925"
                           y3="4.69404"
                           yFract="0.53104605"
                           z3="4.14454"
                           zFract="0.50087941"/>
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                           id="a11"
                           x3="0.07101"
                           xFract="0.0080335"
                           y3="2.93472"
                           yFract="0.33201069"
                           z3="5.4506"
                           zFract="0.65872046"/>
                     <atom elementType="Cu"
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                           xFract="0.15037955"
                           y3="4.60946"
                           yFract="0.52147734"
                           z3="6.86616"
                           zFract="0.8297949"/>
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                           y3="6.09237"
                           yFract="0.68924189"
                           z3="0.0933"
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                           xFract="0.17485905"
                           y3="7.59096"
                           yFract="0.85878035"
                           z3="1.51645"
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                           xFract="0.96781921"
                           y3="6.15876"
                           yFract="0.69675272"
                           z3="2.61902"
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                           y3="5.95838"
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                           z3="5.43437"
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                           y3="7.46267"
                           yFract="0.84426664"
                           z3="6.5820"
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                           y3="8.6678"
                           yFract="0.98060539"
                           z3="0.01545"
                           zFract="0.00186718"/>
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                           y3="1.71416"
                           yFract="0.19392632"
                           z3="1.37808"
                           zFract="0.16654487"/>
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                           y3="0.14648"
                           yFract="0.01657157"
                           z3="2.91088"
                           zFract="0.3517881"/>
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                           xFract="0.48866681"
                           y3="1.63842"
                           yFract="0.1853577"
                           z3="4.18886"
                           zFract="0.5062356"/>
                     <atom elementType="Cu"
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                           xFract="0.36233232"
                           y3="8.76902"
                           yFract="0.99205661"
                           z3="5.46069"
                           zFract="0.65993986"/>
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                           xFract="0.47265863"
                           y3="1.85166"
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                           z3="6.8058"
                           zFract="0.82250022"/>
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                           yFract="0.35329534"
                           z3="8.11883"
                           zFract="0.98118362"/>
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                           xFract="0.48302718"
                           y3="4.46856"
                           yFract="0.50553705"
                           z3="1.4001"
                           zFract="0.16920605"/>
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                           y3="3.15863"
                           yFract="0.35734207"
                           z3="2.96744"
                           zFract="0.35862353"/>
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                           yFract="0.48473999"
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                           y3="3.28956"
                           yFract="0.37215444"
                           z3="5.39699"
                           zFract="0.65224154"/>
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                           y3="4.34125"
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                           z3="6.9775"
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                           y3="5.82524"
                           yFract="0.65902094"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s11;s8;s3s13;;s3s10;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s22s27;s4s10s11s12s22s24s27s28;s24s25;s8s26;s19s26s31;s8s10s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s35;s24;;s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s22s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22119"
                           xFract="0.02502366"
                           y3="8.65126"
                           yFract="0.97873419"
                           z3="8.15497"
                           zFract="0.98555124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37778"
                           xFract="0.15587098"
                           y3="1.33501"
                           yFract="0.15103233"
                           z3="1.46822"
                           zFract="0.17743855"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0067"
                           xFract="0.00075798"
                           y3="8.72762"
                           yFract="0.98737294"
                           z3="3.06693"
                           zFract="0.37064718"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39198"
                           xFract="0.15747746"
                           y3="1.21226"
                           yFract="0.13714538"
                           z3="4.5018"
                           zFract="0.54405529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60215"
                           xFract="0.97317827"
                           y3="8.63306"
                           yFract="0.97667518"
                           z3="5.42866"
                           zFract="0.65606895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58099"
                           xFract="0.17886053"
                           y3="1.26412"
                           yFract="0.1430124"
                           z3="6.83047"
                           zFract="0.82548166"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16485"
                           xFract="0.01864981"
                           y3="2.64351"
                           yFract="0.29906552"
                           z3="8.07877"
                           zFract="0.97634225"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44399"
                           xFract="0.16336145"
                           y3="4.66583"
                           yFract="0.52785459"
                           z3="1.4671"
                           zFract="0.17730319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.35123"
                           xFract="0.03973535"
                           y3="2.96836"
                           yFract="0.33581645"
                           z3="2.81176"
                           zFract="0.33980916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.08697"
                           xFract="0.12297107"
                           y3="4.69568"
                           yFract="0.53123158"
                           z3="4.13525"
                           zFract="0.49975668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0738"
                           xFract="0.00834914"
                           y3="2.92795"
                           yFract="0.33124478"
                           z3="5.45983"
                           zFract="0.65983593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3450"
                           xFract="0.15216251"
                           y3="4.61758"
                           yFract="0.52239597"
                           z3="6.8672"
                           zFract="0.82992058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09086"
                           xFract="0.01027917"
                           y3="6.08825"
                           yFract="0.68877579"
                           z3="0.09366"
                           zFract="0.01131908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53136"
                           xFract="0.17324579"
                           y3="7.58525"
                           yFract="0.85813436"
                           z3="1.52098"
                           zFract="0.18381474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.54184"
                           xFract="0.96635528"
                           y3="6.15919"
                           yFract="0.69680137"
                           z3="2.62136"
                           zFract="0.31679879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49343"
                           xFract="0.16895469"
                           y3="7.18019"
                           yFract="0.81230912"
                           z3="4.2742"
                           zFract="0.51654918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.41081"
                           xFract="0.9515316"
                           y3="5.97299"
                           yFract="0.67573619"
                           z3="5.43221"
                           zFract="0.65649797"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64195"
                           xFract="0.18575706"
                           y3="7.47091"
                           yFract="0.84519885"
                           z3="6.57047"
                           zFract="0.79405992"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98522"
                           xFract="0.33772385"
                           y3="8.67291"
                           yFract="0.98118349"
                           z3="0.01278"
                           zFract="0.0015445"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.00662"
                           xFract="0.45327686"
                           y3="1.71857"
                           yFract="0.19442523"
                           z3="1.39353"
                           zFract="0.16841205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86338"
                           xFract="0.32393985"
                           y3="0.14875"
                           yFract="0.01682838"
                           z3="2.89933"
                           zFract="0.35039225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34442"
                           xFract="0.49149284"
                           y3="1.62404"
                           yFract="0.18373086"
                           z3="4.18887"
                           zFract="0.50623681"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19419"
                           xFract="0.36136504"
                           y3="8.76631"
                           yFract="0.99175002"
                           z3="5.45689"
                           zFract="0.65948062"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17725"
                           xFract="0.47258057"
                           y3="1.83618"
                           yFract="0.20773068"
                           z3="6.80642"
                           zFract="0.82257515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78135"
                           xFract="0.31465964"
                           y3="3.12533"
                           yFract="0.35357478"
                           z3="8.12295"
                           zFract="0.98168153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26184"
                           xFract="0.4821504"
                           y3="4.47105"
                           yFract="0.50581875"
                           z3="1.38218"
                           zFract="0.16704037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76728"
                           xFract="0.31306787"
                           y3="3.17057"
                           yFract="0.35869287"
                           z3="2.97444"
                           zFract="0.3594695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62803"
                           xFract="0.5235782"
                           y3="4.28239"
                           yFract="0.48447527"
                           z3="4.17045"
                           zFract="0.5040107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6485"
                           xFract="0.29963005"
                           y3="3.28672"
                           yFract="0.37183315"
                           z3="5.40596"
                           zFract="0.65332559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67368"
                           xFract="0.52874268"
                           y3="4.33325"
                           yFract="0.49022916"
                           z3="6.97502"
                           zFract="0.84295093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99674"
                           xFract="0.33902713"
                           y3="5.82988"
                           yFract="0.65954588"
                           z3="0.00406"
                           zFract="0.00049066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.29152"
                           xFract="0.48550816"
                           y3="7.01017"
                           yFract="0.79307442"
                           z3="1.52832"
                           zFract="0.1847018"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89411"
                           xFract="0.3274164"
                           y3="5.62626"
                           yFract="0.63650994"
                           z3="2.95703"
                           zFract="0.35736546"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47642"
                           xFract="0.50642626"
                           y3="7.17632"
                           yFract="0.8118713"
                           z3="3.82383"
                           zFract="0.46212069"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.19875"
                           xFract="0.36188093"
                           y3="5.78077"
                           yFract="0.65398996"
                           z3="5.49513"
                           zFract="0.66410203"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52241"
                           xFract="0.5116292"
                           y3="7.33647"
                           yFract="0.82998939"
                           z3="6.74656"
                           zFract="0.8153409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.64585"
                           xFract="0.6387262"
                           y3="0.33822"
                           yFract="0.0382635"
                           z3="8.10548"
                           zFract="0.97957023"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67718"
                           xFract="0.86853458"
                           y3="1.35245"
                           yFract="0.15300535"
                           z3="1.36203"
                           zFract="0.16460519"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76769"
                           xFract="0.6525102"
                           y3="0.33755"
                           yFract="0.0381877"
                           z3="2.88128"
                           zFract="0.34821085"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4216"
                           xFract="0.83962031"
                           y3="1.53531"
                           yFract="0.17369266"
                           z3="4.10728"
                           zFract="0.49637643"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75709"
                           xFract="0.651311"
                           y3="0.15458"
                           yFract="0.01748794"
                           z3="5.29687"
                           zFract="0.64014175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36705"
                           xFract="0.83344896"
                           y3="1.18519"
                           yFract="0.13408289"
                           z3="6.8747"
                           zFract="0.83082698"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07947"
                           xFract="0.68778249"
                           y3="2.73888"
                           yFract="0.30985492"
                           z3="0.18338"
                           zFract="0.02216199"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.88312"
                           xFract="0.89183299"
                           y3="4.21953"
                           yFract="0.47736379"
                           z3="1.31626"
                           zFract="0.15907375"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98376"
                           xFract="0.67695463"
                           y3="2.85378"
                           yFract="0.32285379"
                           z3="2.57934"
                           zFract="0.31172055"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42654"
                           xFract="0.84017919"
                           y3="4.25671"
                           yFract="0.48157004"
                           z3="4.09232"
                           zFract="0.49456847"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09501"
                           xFract="0.68954056"
                           y3="2.6964"
                           yFract="0.30504907"
                           z3="5.80469"
                           zFract="0.70151324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50111"
                           xFract="0.84861544"
                           y3="4.24704"
                           yFract="0.48047605"
                           z3="7.02525"
                           zFract="0.84902137"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03176"
                           xFract="0.68238496"
                           y3="5.86391"
                           yFract="0.66339576"
                           z3="0.04035"
                           zFract="0.00487641"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2258"
                           xFract="0.81746907"
                           y3="7.71945"
                           yFract="0.87331667"
                           z3="1.36532"
                           zFract="0.16500279"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19121"
                           xFract="0.70042385"
                           y3="5.73826"
                           yFract="0.64918072"
                           z3="2.58944"
                           zFract="0.31294116"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02651"
                           xFract="0.794923"
                           y3="7.39331"
                           yFract="0.83641981"
                           z3="3.91667"
                           zFract="0.47334067"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06087"
                           xFract="0.68567823"
                           y3="6.0132"
                           yFract="0.68028523"
                           z3="5.52176"
                           zFract="0.66732035"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19021"
                           xFract="0.8134427"
                           y3="7.44016"
                           yFract="0.84172004"
                           z3="7.08495"
                           zFract="0.85623629"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s11;s8;s3s13;;s3s10;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s22s27;s4s10s11s12s22s24s27s28;s24s25;s8s26;s19s26s31;s8s10s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s35;s24;;s20s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s22s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23362"
                           xFract="0.02642989"
                           y3="8.6545"
                           yFract="0.97910073"
                           z3="8.17642"
                           zFract="0.98814353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38347"
                           xFract="0.1565147"
                           y3="1.34234"
                           yFract="0.15186158"
                           z3="1.46422"
                           zFract="0.17695514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00831"
                           xFract="0.00094013"
                           y3="8.74209"
                           yFract="0.98900996"
                           z3="3.05994"
                           zFract="0.36980242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3979"
                           xFract="0.1581472"
                           y3="1.21482"
                           yFract="0.13743499"
                           z3="4.49895"
                           zFract="0.54371086"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59624"
                           xFract="0.97250966"
                           y3="8.63429"
                           yFract="0.97681434"
                           z3="5.44551"
                           zFract="0.65810532"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58957"
                           xFract="0.1798312"
                           y3="1.2687"
                           yFract="0.14353054"
                           z3="6.8329"
                           zFract="0.82577533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16967"
                           xFract="0.0191951"
                           y3="2.6336"
                           yFract="0.29794439"
                           z3="8.07719"
                           zFract="0.9761513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44384"
                           xFract="0.16334448"
                           y3="4.65727"
                           yFract="0.52688618"
                           z3="1.4553"
                           zFract="0.17587713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.34592"
                           xFract="0.03913462"
                           y3="2.96286"
                           yFract="0.33519422"
                           z3="2.80287"
                           zFract="0.33873478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.08844"
                           xFract="0.12313737"
                           y3="4.69799"
                           yFract="0.53149292"
                           z3="4.12638"
                           zFract="0.49868472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0764"
                           xFract="0.00864328"
                           y3="2.9208"
                           yFract="0.33043589"
                           z3="5.47044"
                           zFract="0.66111818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36029"
                           xFract="0.1538923"
                           y3="4.62655"
                           yFract="0.52341077"
                           z3="6.86816"
                           zFract="0.8300366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09189"
                           xFract="0.0103957"
                           y3="6.08471"
                           yFract="0.6883753"
                           z3="0.09323"
                           zFract="0.01126711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.51698"
                           xFract="0.17161895"
                           y3="7.5775"
                           yFract="0.85725759"
                           z3="1.5262"
                           zFract="0.1844456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53037"
                           xFract="0.96505766"
                           y3="6.15923"
                           yFract="0.69680589"
                           z3="2.6241"
                           zFract="0.31712992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48857"
                           xFract="0.16840487"
                           y3="7.1820"
                           yFract="0.81251389"
                           z3="4.25799"
                           zFract="0.51459016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.40268"
                           xFract="0.95061184"
                           y3="5.98877"
                           yFract="0.67752142"
                           z3="5.43106"
                           zFract="0.65635899"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64404"
                           xFract="0.1859935"
                           y3="7.4778"
                           yFract="0.84597833"
                           z3="6.56046"
                           zFract="0.79285018"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98542"
                           xFract="0.33774648"
                           y3="8.67863"
                           yFract="0.98183061"
                           z3="0.00987"
                           zFract="0.00119282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.99718"
                           xFract="0.45220889"
                           y3="1.72285"
                           yFract="0.19490943"
                           z3="1.40926"
                           zFract="0.17031306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87091"
                           xFract="0.32479174"
                           y3="0.15023"
                           yFract="0.01699582"
                           z3="2.88773"
                           zFract="0.34899035"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36915"
                           xFract="0.4942906"
                           y3="1.6114"
                           yFract="0.18230087"
                           z3="4.18881"
                           zFract="0.50622956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18587"
                           xFract="0.36042379"
                           y3="8.76376"
                           yFract="0.99146153"
                           z3="5.4524"
                           zFract="0.65893799"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17634"
                           xFract="0.47247762"
                           y3="1.81906"
                           yFract="0.20579386"
                           z3="6.80705"
                           zFract="0.82265128"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77752"
                           xFract="0.31422634"
                           y3="3.1283"
                           yFract="0.35391078"
                           z3="8.12796"
                           zFract="0.982287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25546"
                           xFract="0.48142862"
                           y3="4.47212"
                           yFract="0.5059398"
                           z3="1.36405"
                           zFract="0.16484931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.78665"
                           xFract="0.31525924"
                           y3="3.18178"
                           yFract="0.35996108"
                           z3="2.98111"
                           zFract="0.36027559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63149"
                           xFract="0.52396964"
                           y3="4.27994"
                           yFract="0.48419809"
                           z3="4.17256"
                           zFract="0.5042657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64873"
                           xFract="0.29965607"
                           y3="3.28291"
                           yFract="0.37140211"
                           z3="5.41562"
                           zFract="0.65449303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67231"
                           xFract="0.52858769"
                           y3="4.32529"
                           yFract="0.48932863"
                           z3="6.97226"
                           zFract="0.84261738"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98524"
                           xFract="0.33772612"
                           y3="5.83553"
                           yFract="0.66018507"
                           z3="0.00316"
                           zFract="0.00038189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.31375"
                           xFract="0.48802308"
                           y3="7.01195"
                           yFract="0.7932758"
                           z3="1.51883"
                           zFract="0.18355491"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8763"
                           xFract="0.32540152"
                           y3="5.63802"
                           yFract="0.63784037"
                           z3="2.94069"
                           zFract="0.35539072"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47909"
                           xFract="0.50672833"
                           y3="7.17935"
                           yFract="0.81221409"
                           z3="3.8343"
                           zFract="0.46338602"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.20453"
                           xFract="0.36253483"
                           y3="5.79003"
                           yFract="0.65503757"
                           z3="5.4987"
                           zFract="0.66453348"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52777"
                           xFract="0.51223559"
                           y3="7.34167"
                           yFract="0.83057767"
                           z3="6.75226"
                           zFract="0.81602976"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.63517"
                           xFract="0.63751795"
                           y3="0.32423"
                           yFract="0.03668078"
                           z3="8.11205"
                           zFract="0.98036423"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67612"
                           xFract="0.86841467"
                           y3="1.34813"
                           yFract="0.15251662"
                           z3="1.34894"
                           zFract="0.16302322"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75154"
                           xFract="0.65068312"
                           y3="0.33007"
                           yFract="0.03734147"
                           z3="2.88283"
                           zFract="0.34839818"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4078"
                           xFract="0.83805909"
                           y3="1.53727"
                           yFract="0.1739144"
                           z3="4.10529"
                           zFract="0.49613593"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76173"
                           xFract="0.65183593"
                           y3="0.13672"
                           yFract="0.0154674"
                           z3="5.28854"
                           zFract="0.63913505"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37133"
                           xFract="0.83393317"
                           y3="1.18673"
                           yFract="0.13425712"
                           z3="6.86777"
                           zFract="0.82998947"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07424"
                           xFract="0.68719081"
                           y3="2.72429"
                           yFract="0.30820433"
                           z3="0.19273"
                           zFract="0.02329197"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.8802"
                           xFract="0.89150264"
                           y3="4.20446"
                           yFract="0.47565889"
                           z3="1.3212"
                           zFract="0.15967076"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98887"
                           xFract="0.67753273"
                           y3="2.84431"
                           yFract="0.32178243"
                           z3="2.58878"
                           zFract="0.3128614"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41967"
                           xFract="0.83940197"
                           y3="4.24437"
                           yFract="0.48017399"
                           z3="4.09335"
                           zFract="0.49469295"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.08201"
                           xFract="0.68806984"
                           y3="2.7005"
                           yFract="0.30551292"
                           z3="5.80616"
                           zFract="0.70169089"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49689"
                           xFract="0.84813802"
                           y3="4.26205"
                           yFract="0.48217416"
                           z3="7.01987"
                           zFract="0.84837118"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04391"
                           xFract="0.68375951"
                           y3="5.86383"
                           yFract="0.66338671"
                           z3="0.04795"
                           zFract="0.00579489"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23023"
                           xFract="0.81797025"
                           y3="7.74497"
                           yFract="0.8762038"
                           z3="1.37015"
                           zFract="0.16558651"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19694"
                           xFract="0.7010721"
                           y3="5.74367"
                           yFract="0.64979277"
                           z3="2.58725"
                           zFract="0.3126765"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02669"
                           xFract="0.79494336"
                           y3="7.39567"
                           yFract="0.8366868"
                           z3="3.91887"
                           zFract="0.47360655"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05549"
                           xFract="0.68506958"
                           y3="6.00869"
                           yFract="0.67977501"
                           z3="5.53049"
                           zFract="0.66837539"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18972"
                           xFract="0.81338727"
                           y3="7.44029"
                           yFract="0.84173475"
                           z3="7.08483"
                           zFract="0.85622178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s9s10;s7s11;s8;s3s13;;s3s10;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s22s27;s4s6s10s11s12s24s27s28;s24s25;s8s26;s19s26s31;s8s10s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s35;s24;;s20s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s26s28s38s39s40s43s44;s15s17s45;s22s24s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24547"
                           xFract="0.02777051"
                           y3="8.65814"
                           yFract="0.97951253"
                           z3="8.19807"
                           zFract="0.99075999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39028"
                           xFract="0.15728513"
                           y3="1.34989"
                           yFract="0.15271573"
                           z3="1.45954"
                           zFract="0.17638955"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0101"
                           xFract="0.00114263"
                           y3="8.75697"
                           yFract="0.99069337"
                           z3="3.05137"
                           zFract="0.36876671"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40469"
                           xFract="0.15891536"
                           y3="1.21841"
                           yFract="0.13784114"
                           z3="4.49438"
                           zFract="0.54315856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59033"
                           xFract="0.97184105"
                           y3="8.63481"
                           yFract="0.97687316"
                           z3="5.46335"
                           zFract="0.66026133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59898"
                           xFract="0.18089578"
                           y3="1.27356"
                           yFract="0.14408037"
                           z3="6.83534"
                           zFract="0.82607021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17462"
                           xFract="0.01975511"
                           y3="2.62451"
                           yFract="0.29691602"
                           z3="8.07571"
                           zFract="0.97597244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44337"
                           xFract="0.16329131"
                           y3="4.6476"
                           yFract="0.5257922"
                           z3="1.44228"
                           zFract="0.17430363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.33939"
                           xFract="0.03839586"
                           y3="2.95565"
                           yFract="0.33437854"
                           z3="2.79438"
                           zFract="0.33770874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09037"
                           xFract="0.12335572"
                           y3="4.70086"
                           yFract="0.53181761"
                           z3="4.11805"
                           zFract="0.49767801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07879"
                           xFract="0.00891367"
                           y3="2.91333"
                           yFract="0.3295908"
                           z3="5.48234"
                           zFract="0.66255633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37495"
                           xFract="0.15555082"
                           y3="4.63638"
                           yFract="0.52452286"
                           z3="6.86897"
                           zFract="0.83013449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09227"
                           xFract="0.01043869"
                           y3="6.08176"
                           yFract="0.68804156"
                           z3="0.09201"
                           zFract="0.01111967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5027"
                           xFract="0.17000343"
                           y3="7.56769"
                           yFract="0.85614776"
                           z3="1.53214"
                           zFract="0.18516346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.5205"
                           xFract="0.96394105"
                           y3="6.15884"
                           yFract="0.69676177"
                           z3="2.62718"
                           zFract="0.31750215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48381"
                           xFract="0.16786637"
                           y3="7.1842"
                           yFract="0.81276278"
                           z3="4.24029"
                           zFract="0.51245106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.39573"
                           xFract="0.94982557"
                           y3="6.0056"
                           yFract="0.67942543"
                           z3="5.43081"
                           zFract="0.65632878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64545"
                           xFract="0.18615302"
                           y3="7.48328"
                           yFract="0.84659829"
                           z3="6.55206"
                           zFract="0.79183502"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98645"
                           xFract="0.33786301"
                           y3="8.68487"
                           yFract="0.98253655"
                           z3="0.00681"
                           zFract="0.00082301"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.98845"
                           xFract="0.45122125"
                           y3="1.72703"
                           yFract="0.19538233"
                           z3="1.42515"
                           zFract="0.17223342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87958"
                           xFract="0.32577259"
                           y3="0.15083"
                           yFract="0.0170637"
                           z3="2.87616"
                           zFract="0.34759209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39331"
                           xFract="0.49702387"
                           y3="1.60071"
                           yFract="0.18109149"
                           z3="4.18878"
                           zFract="0.50622593"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17794"
                           xFract="0.35952665"
                           y3="8.76139"
                           yFract="0.99119341"
                           z3="5.44715"
                           zFract="0.65830352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17514"
                           xFract="0.47234186"
                           y3="1.80036"
                           yFract="0.20367829"
                           z3="6.80775"
                           zFract="0.82273588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77269"
                           xFract="0.31367991"
                           y3="3.13167"
                           yFract="0.35429203"
                           z3="8.13379"
                           zFract="0.98299157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25052"
                           xFract="0.48086975"
                           y3="4.47178"
                           yFract="0.50590133"
                           z3="1.34583"
                           zFract="0.16264737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80642"
                           xFract="0.31749586"
                           y3="3.19223"
                           yFract="0.3611433"
                           z3="2.98749"
                           zFract="0.36104663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63596"
                           xFract="0.52447534"
                           y3="4.27746"
                           yFract="0.48391753"
                           z3="4.17488"
                           zFract="0.50454608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.64974"
                           xFract="0.29977034"
                           y3="3.27816"
                           yFract="0.37086474"
                           z3="5.42588"
                           zFract="0.65573298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.67062"
                           xFract="0.52839649"
                           y3="4.31742"
                           yFract="0.48843828"
                           z3="6.96928"
                           zFract="0.84225724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97258"
                           xFract="0.33629387"
                           y3="5.84234"
                           yFract="0.6609555"
                           z3="0.0005"
                           zFract="0.00006043"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33727"
                           xFract="0.49068395"
                           y3="7.01547"
                           yFract="0.79367402"
                           z3="1.50824"
                           zFract="0.18227508"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85877"
                           xFract="0.32341831"
                           y3="5.65133"
                           yFract="0.63934616"
                           z3="2.92426"
                           zFract="0.35340511"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48212"
                           xFract="0.50707112"
                           y3="7.18298"
                           yFract="0.81262476"
                           z3="3.84662"
                           zFract="0.46487493"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.20991"
                           xFract="0.36314348"
                           y3="5.79924"
                           yFract="0.65607951"
                           z3="5.5024"
                           zFract="0.66498063"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53349"
                           xFract="0.51288271"
                           y3="7.3469"
                           yFract="0.83116935"
                           z3="6.75962"
                           zFract="0.81691923"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.62329"
                           xFract="0.63617394"
                           y3="0.3088"
                           yFract="0.03493516"
                           z3="8.12016"
                           zFract="0.98134435"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67461"
                           xFract="0.86824384"
                           y3="1.34363"
                           yFract="0.15200752"
                           z3="1.33618"
                           zFract="0.16148114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.73474"
                           xFract="0.6487825"
                           y3="0.3216"
                           yFract="0.03638325"
                           z3="2.88182"
                           zFract="0.34827611"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39427"
                           xFract="0.83652842"
                           y3="1.53983"
                           yFract="0.17420402"
                           z3="4.10327"
                           zFract="0.49589181"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7668"
                           xFract="0.65240951"
                           y3="0.11745"
                           yFract="0.01328735"
                           z3="5.28177"
                           zFract="0.63831687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3773"
                           xFract="0.83460857"
                           y3="1.18853"
                           yFract="0.13446075"
                           z3="6.86138"
                           zFract="0.82921722"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06822"
                           xFract="0.68650975"
                           y3="2.71025"
                           yFract="0.30661595"
                           z3="0.2015"
                           zFract="0.02435185"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.87533"
                           xFract="0.89095169"
                           y3="4.1891"
                           yFract="0.47392118"
                           z3="1.32579"
                           zFract="0.16022548"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99378"
                           xFract="0.67808821"
                           y3="2.83515"
                           yFract="0.32074614"
                           z3="2.59866"
                           zFract="0.31405543"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41188"
                           xFract="0.83852067"
                           y3="4.23151"
                           yFract="0.47871911"
                           z3="4.09432"
                           zFract="0.49481018"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06836"
                           xFract="0.68652559"
                           y3="2.7063"
                           yFract="0.30616908"
                           z3="5.80592"
                           zFract="0.70166189"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49245"
                           xFract="0.84763571"
                           y3="4.27824"
                           yFract="0.48400577"
                           z3="7.01439"
                           zFract="0.84770891"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05596"
                           xFract="0.68512275"
                           y3="5.8630"
                           yFract="0.66329281"
                           z3="0.05643"
                           zFract="0.00681973"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23416"
                           xFract="0.81841485"
                           y3="7.77105"
                           yFract="0.87915428"
                           z3="1.37451"
                           zFract="0.16611343"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20109"
                           xFract="0.7015416"
                           y3="5.74768"
                           yFract="0.65024643"
                           z3="2.58417"
                           zFract="0.31230427"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02722"
                           xFract="0.79500332"
                           y3="7.3995"
                           yFract="0.8371201"
                           z3="3.92199"
                           zFract="0.47398361"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04865"
                           xFract="0.68429576"
                           y3="6.00228"
                           yFract="0.67904983"
                           z3="5.53945"
                           zFract="0.66945823"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18954"
                           xFract="0.81336691"
                           y3="7.44137"
                           yFract="0.84185693"
                           z3="7.08441"
                           zFract="0.85617103"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s3s13;;s3s10;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s22s27;s4s6s10s11s12s24s27s28;s24s25;s8s26;s19s26s31;s8s10s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s35;s24;;s20s22s38;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s15s17s45;s22s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25665"
                           xFract="0.02903532"
                           y3="8.66219"
                           yFract="0.97997072"
                           z3="8.21962"
                           zFract="0.99336437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39831"
                           xFract="0.15819358"
                           y3="1.35762"
                           yFract="0.15359024"
                           z3="1.45423"
                           zFract="0.17574782"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01201"
                           xFract="0.00135872"
                           y3="8.77227"
                           yFract="0.99242429"
                           z3="3.04139"
                           zFract="0.3675606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41227"
                           xFract="0.1597729"
                           y3="1.22301"
                           yFract="0.13836154"
                           z3="4.48813"
                           zFract="0.54240323"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58463"
                           xFract="0.9711962"
                           y3="8.63468"
                           yFract="0.97685846"
                           z3="5.48185"
                           zFract="0.66249711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60921"
                           xFract="0.18205312"
                           y3="1.2786"
                           yFract="0.14465055"
                           z3="6.83771"
                           zFract="0.82635663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1796"
                           xFract="0.0203185"
                           y3="2.61646"
                           yFract="0.2960053"
                           z3="8.07429"
                           zFract="0.97580083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44253"
                           xFract="0.16319628"
                           y3="4.63675"
                           yFract="0.52456471"
                           z3="1.42808"
                           zFract="0.17258752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.3318"
                           xFract="0.03753719"
                           y3="2.94672"
                           yFract="0.33336827"
                           z3="2.78648"
                           zFract="0.33675401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09263"
                           xFract="0.1236114"
                           y3="4.70417"
                           yFract="0.53219207"
                           z3="4.11039"
                           zFract="0.49675228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08096"
                           xFract="0.00915917"
                           y3="2.90563"
                           yFract="0.32871968"
                           z3="5.49543"
                           zFract="0.66413829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38881"
                           xFract="0.15711883"
                           y3="4.64703"
                           yFract="0.52572771"
                           z3="6.86957"
                           zFract="0.830207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09194"
                           xFract="0.01040135"
                           y3="6.07943"
                           yFract="0.68777796"
                           z3="0.08999"
                           zFract="0.01087555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.48873"
                           xFract="0.16842297"
                           y3="7.55585"
                           yFract="0.85480828"
                           z3="1.53884"
                           zFract="0.18597318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51233"
                           xFract="0.96301676"
                           y3="6.15795"
                           yFract="0.69666108"
                           z3="2.63051"
                           zFract="0.31790459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47912"
                           xFract="0.16733578"
                           y3="7.18685"
                           yFract="0.81306258"
                           z3="4.22123"
                           zFract="0.51014761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.39009"
                           xFract="0.94918751"
                           y3="6.02329"
                           yFract="0.68142673"
                           z3="5.43137"
                           zFract="0.65639646"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64609"
                           xFract="0.18622542"
                           y3="7.48725"
                           yFract="0.84704743"
                           z3="6.54535"
                           zFract="0.7910241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98827"
                           xFract="0.33806891"
                           y3="8.69154"
                           yFract="0.98329114"
                           z3="0.00374"
                           zFract="0.00045199"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.98055"
                           xFract="0.45032751"
                           y3="1.73113"
                           yFract="0.19584617"
                           z3="1.44107"
                           zFract="0.17415739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88933"
                           xFract="0.32687563"
                           y3="0.15044"
                           yFract="0.01701958"
                           z3="2.8647"
                           zFract="0.34620711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4166"
                           xFract="0.49965871"
                           y3="1.59221"
                           yFract="0.18012987"
                           z3="4.18888"
                           zFract="0.50623802"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17057"
                           xFract="0.35869287"
                           y3="8.75921"
                           yFract="0.99094678"
                           z3="5.44108"
                           zFract="0.65756994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1736"
                           xFract="0.47216764"
                           y3="1.78014"
                           yFract="0.20139077"
                           z3="6.80858"
                           zFract="0.82283619"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76699"
                           xFract="0.31303506"
                           y3="3.13531"
                           yFract="0.35470383"
                           z3="8.14036"
                           zFract="0.98378558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24711"
                           xFract="0.48048397"
                           y3="4.47009"
                           yFract="0.50571014"
                           z3="1.32764"
                           zFract="0.16044906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82639"
                           xFract="0.3197551"
                           y3="3.20191"
                           yFract="0.36223842"
                           z3="2.99359"
                           zFract="0.36178384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64141"
                           xFract="0.52509191"
                           y3="4.27506"
                           yFract="0.48364601"
                           z3="4.17742"
                           zFract="0.50485305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65157"
                           xFract="0.29997737"
                           y3="3.27247"
                           yFract="0.37022102"
                           z3="5.43668"
                           zFract="0.65703819"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.66857"
                           xFract="0.52816457"
                           y3="4.30973"
                           yFract="0.48756829"
                           z3="6.96618"
                           zFract="0.8418826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95891"
                           xFract="0.33474735"
                           y3="5.85044"
                           yFract="0.66187187"
                           z3="8.27067"
                           zFract="0.99953391"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36197"
                           xFract="0.49347831"
                           y3="7.02074"
                           yFract="0.79427023"
                           z3="1.49665"
                           zFract="0.18087439"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84179"
                           xFract="0.32149733"
                           y3="5.66623"
                           yFract="0.64103183"
                           z3="2.90771"
                           zFract="0.35140499"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48542"
                           xFract="0.50744445"
                           y3="7.18708"
                           yFract="0.8130886"
                           z3="3.86059"
                           zFract="0.46656324"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.21486"
                           xFract="0.36370348"
                           y3="5.80833"
                           yFract="0.65710788"
                           z3="5.50613"
                           zFract="0.66543142"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5395"
                           xFract="0.51356263"
                           y3="7.35213"
                           yFract="0.83176103"
                           z3="6.76865"
                           zFract="0.81801054"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61038"
                           xFract="0.63471341"
                           y3="0.29205"
                           yFract="0.0330402"
                           z3="8.12978"
                           zFract="0.98250695"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67265"
                           xFract="0.8680221"
                           y3="1.33904"
                           yFract="0.15148825"
                           z3="1.32383"
                           zFract="0.15998861"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.71746"
                           xFract="0.64682758"
                           y3="0.31204"
                           yFract="0.0353017"
                           z3="2.87803"
                           zFract="0.34781808"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38113"
                           xFract="0.83504186"
                           y3="1.54292"
                           yFract="0.1745536"
                           z3="4.10129"
                           zFract="0.49565252"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77231"
                           xFract="0.65303287"
                           y3="0.09682"
                           yFract="0.01095344"
                           z3="5.27676"
                           zFract="0.6377114"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38467"
                           xFract="0.83544235"
                           y3="1.19067"
                           yFract="0.13470286"
                           z3="6.85569"
                           zFract="0.82852957"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06139"
                           xFract="0.68573706"
                           y3="2.69684"
                           yFract="0.30509885"
                           z3="0.20958"
                           zFract="0.02532834"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.86846"
                           xFract="0.89017447"
                           y3="4.17356"
                           yFract="0.47216311"
                           z3="1.32994"
                           zFract="0.16072702"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99843"
                           xFract="0.67861427"
                           y3="2.82639"
                           yFract="0.3197551"
                           z3="2.60884"
                           zFract="0.31528571"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40326"
                           xFract="0.83754547"
                           y3="4.21824"
                           yFract="0.47721785"
                           z3="4.09533"
                           zFract="0.49493224"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0542"
                           xFract="0.68492364"
                           y3="2.7137"
                           yFract="0.30700626"
                           z3="5.80402"
                           zFract="0.70143227"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48783"
                           xFract="0.84711304"
                           y3="4.29545"
                           yFract="0.48595277"
                           z3="7.00886"
                           zFract="0.84704059"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06788"
                           xFract="0.68647129"
                           y3="5.86138"
                           yFract="0.66310953"
                           z3="0.06578"
                           zFract="0.0079497"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23753"
                           xFract="0.81879611"
                           y3="7.79742"
                           yFract="0.88213757"
                           z3="1.3784"
                           zFract="0.16658355"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20355"
                           xFract="0.7018199"
                           y3="5.75024"
                           yFract="0.65053604"
                           z3="2.58024"
                           zFract="0.31182932"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02814"
                           xFract="0.7951074"
                           y3="7.4048"
                           yFract="0.8377197"
                           z3="3.92599"
                           zFract="0.47446702"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04035"
                           xFract="0.68335676"
                           y3="5.99397"
                           yFract="0.6781097"
                           z3="5.54856"
                           zFract="0.6705592"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18971"
                           xFract="0.81338614"
                           y3="7.44344"
                           yFract="0.84209112"
                           z3="7.08377"
                           zFract="0.85609368"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s3s13;;s3s10;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s27;s4s6s10s11s12s24s27s28;s24s25;s12s30;s19s26;s8s10s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s15s17s40s45;s22s24s28s30s40s41s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26709"
                           xFract="0.03021642"
                           y3="8.66664"
                           yFract="0.98047416"
                           z3="8.24076"
                           zFract="0.9959192"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40761"
                           xFract="0.15924571"
                           y3="1.36552"
                           yFract="0.15448398"
                           z3="1.44835"
                           zFract="0.1750372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0140"
                           xFract="0.00158385"
                           y3="8.78797"
                           yFract="0.99420046"
                           z3="3.03022"
                           zFract="0.36621067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42055"
                           xFract="0.16070964"
                           y3="1.22858"
                           yFract="0.13899169"
                           z3="4.48023"
                           zFract="0.54144849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57934"
                           xFract="0.97059773"
                           y3="8.63393"
                           yFract="0.97677361"
                           z3="5.50062"
                           zFract="0.66476552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62018"
                           xFract="0.18329417"
                           y3="1.28377"
                           yFract="0.14523544"
                           z3="6.83994"
                           zFract="0.82662613"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1845"
                           xFract="0.02087285"
                           y3="2.60963"
                           yFract="0.29523261"
                           z3="8.0729"
                           zFract="0.97563284"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44123"
                           xFract="0.16304921"
                           y3="4.62468"
                           yFract="0.52319921"
                           z3="1.41283"
                           zFract="0.17074451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.32328"
                           xFract="0.03657331"
                           y3="2.93615"
                           yFract="0.33217247"
                           z3="2.77937"
                           zFract="0.33589474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09511"
                           xFract="0.12389196"
                           y3="4.70776"
                           yFract="0.53259822"
                           z3="4.10349"
                           zFract="0.4959184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08289"
                           xFract="0.00937751"
                           y3="2.8978"
                           yFract="0.32783386"
                           z3="5.5096"
                           zFract="0.66585077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40172"
                           xFract="0.15857936"
                           y3="4.65845"
                           yFract="0.52701968"
                           z3="6.86985"
                           zFract="0.83024084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09081"
                           xFract="0.01027352"
                           y3="6.0777"
                           yFract="0.68758224"
                           z3="0.08719"
                           zFract="0.01053716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47532"
                           xFract="0.16690587"
                           y3="7.54201"
                           yFract="0.85324254"
                           z3="1.54631"
                           zFract="0.18687595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50593"
                           xFract="0.96229271"
                           y3="6.15652"
                           yFract="0.69649931"
                           z3="2.63403"
                           zFract="0.31832999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47448"
                           xFract="0.16681084"
                           y3="7.19002"
                           yFract="0.81342121"
                           z3="4.20102"
                           zFract="0.50770517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38585"
                           xFract="0.94870783"
                           y3="6.04166"
                           yFract="0.68350497"
                           z3="5.43264"
                           zFract="0.65654994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64585"
                           xFract="0.18619827"
                           y3="7.48966"
                           yFract="0.84732008"
                           z3="6.54039"
                           zFract="0.79042467"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99082"
                           xFract="0.33835739"
                           y3="8.69853"
                           yFract="0.98408193"
                           z3="0.00075"
                           zFract="0.00009064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.9736"
                           xFract="0.44954124"
                           y3="1.73519"
                           yFract="0.19630548"
                           z3="1.45684"
                           zFract="0.17606324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90008"
                           xFract="0.3280918"
                           y3="0.14895"
                           yFract="0.01685101"
                           z3="2.85344"
                           zFract="0.34484631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43874"
                           xFract="0.50216345"
                           y3="1.58607"
                           yFract="0.17943524"
                           z3="4.18925"
                           zFract="0.50628274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16391"
                           xFract="0.35793941"
                           y3="8.75723"
                           yFract="0.99072278"
                           z3="5.43416"
                           zFract="0.65673364"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17172"
                           xFract="0.47195495"
                           y3="1.75853"
                           yFract="0.19894598"
                           z3="6.80962"
                           zFract="0.82296188"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76051"
                           xFract="0.31230197"
                           y3="3.1391"
                           yFract="0.3551326"
                           z3="8.14757"
                           zFract="0.98465693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24525"
                           xFract="0.48027354"
                           y3="4.46712"
                           yFract="0.50537414"
                           z3="1.30963"
                           zFract="0.1582725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84634"
                           xFract="0.32201208"
                           y3="3.21082"
                           yFract="0.36324643"
                           z3="2.99944"
                           zFract="0.36249082"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6478"
                           xFract="0.52581482"
                           y3="4.27284"
                           yFract="0.48339486"
                           z3="4.1802"
                           zFract="0.50518902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65424"
                           xFract="0.30027943"
                           y3="3.26588"
                           yFract="0.36947548"
                           z3="5.4479"
                           zFract="0.65839415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.66612"
                           xFract="0.5278874"
                           y3="4.30227"
                           yFract="0.48672433"
                           z3="6.96306"
                           zFract="0.84150554"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94435"
                           xFract="0.33310015"
                           y3="5.85996"
                           yFract="0.66294889"
                           z3="8.26474"
                           zFract="0.99881725"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38772"
                           xFract="0.49639146"
                           y3="7.02774"
                           yFract="0.79506215"
                           z3="1.48418"
                           zFract="0.17936736"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82565"
                           xFract="0.31967138"
                           y3="5.68273"
                           yFract="0.6428985"
                           z3="2.89101"
                           zFract="0.34938675"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48889"
                           xFract="0.50783702"
                           y3="7.19153"
                           yFract="0.81359204"
                           z3="3.87597"
                           zFract="0.46842196"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.21935"
                           xFract="0.36421144"
                           y3="5.81722"
                           yFract="0.65811362"
                           z3="5.50981"
                           zFract="0.66587615"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54569"
                           xFract="0.51426292"
                           y3="7.35734"
                           yFract="0.83235045"
                           z3="6.77931"
                           zFract="0.81929883"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.59661"
                           xFract="0.63315558"
                           y3="0.27413"
                           yFract="0.03101287"
                           z3="8.14087"
                           zFract="0.98384721"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.67025"
                           xFract="0.86775058"
                           y3="1.33449"
                           yFract="0.1509735"
                           z3="1.31197"
                           zFract="0.15855529"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.69989"
                           xFract="0.64483985"
                           y3="0.30131"
                           yFract="0.0340878"
                           z3="2.87129"
                           zFract="0.34700353"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36847"
                           xFract="0.83360961"
                           y3="1.54641"
                           yFract="0.17494843"
                           z3="4.09945"
                           zFract="0.49543015"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77829"
                           xFract="0.6537094"
                           y3="0.07496"
                           yFract="0.00848037"
                           z3="5.27371"
                           zFract="0.6373428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39309"
                           xFract="0.83639492"
                           y3="1.19322"
                           yFract="0.13499134"
                           z3="6.85088"
                           zFract="0.82794826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05372"
                           xFract="0.68486934"
                           y3="2.68415"
                           yFract="0.30366321"
                           z3="0.21682"
                           zFract="0.02620331"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.85957"
                           xFract="0.88916873"
                           y3="4.1580"
                           yFract="0.47040278"
                           z3="1.33354"
                           zFract="0.16116209"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00271"
                           xFract="0.67909848"
                           y3="2.81811"
                           yFract="0.31881837"
                           z3="2.61915"
                           zFract="0.3165317"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39397"
                           xFract="0.83649448"
                           y3="4.2047"
                           yFract="0.47568604"
                           z3="4.09646"
                           zFract="0.4950688"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03971"
                           xFract="0.68328436"
                           y3="2.72258"
                           yFract="0.30801087"
                           z3="5.80053"
                           zFract="0.70101049"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48309"
                           xFract="0.8465768"
                           y3="4.31349"
                           yFract="0.48799367"
                           z3="7.00331"
                           zFract="0.84636986"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07967"
                           xFract="0.68780511"
                           y3="5.85895"
                           yFract="0.66283462"
                           z3="0.07591"
                           zFract="0.00917394"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2403"
                           xFract="0.81910948"
                           y3="7.82377"
                           yFract="0.8851186"
                           z3="1.38182"
                           zFract="0.16699686"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20426"
                           xFract="0.70190023"
                           y3="5.75133"
                           yFract="0.65065936"
                           z3="2.57553"
                           zFract="0.3112601"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.02948"
                           xFract="0.795259"
                           y3="7.41149"
                           yFract="0.83847655"
                           z3="3.93083"
                           zFract="0.47505195"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03069"
                           xFract="0.68226391"
                           y3="5.98381"
                           yFract="0.67696028"
                           z3="5.55775"
                           zFract="0.67166984"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19019"
                           xFract="0.81344044"
                           y3="7.44653"
                           yFract="0.84244069"
                           z3="7.08303"
                           zFract="0.85600425"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s3s13;;s3s10s14;s5;s1s16;s14;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s27;s4s6s10s11s12s24s27s28;s24s25;s12s30;s19s26;s8s10s14s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s23s31s35;s24;;s20s22;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s15s17s40s45;s22s24s28s30s40s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.27673"
                           xFract="0.03130701"
                           y3="8.67149"
                           yFract="0.98102285"
                           z3="8.26116"
                           zFract="0.9983846"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41823"
                           xFract="0.16044717"
                           y3="1.37355"
                           yFract="0.15539243"
                           z3="1.44198"
                           zFract="0.17426737"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01604"
                           xFract="0.00181464"
                           y3="8.80404"
                           yFract="0.99601849"
                           z3="3.01805"
                           zFract="0.3647399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42944"
                           xFract="0.16171538"
                           y3="1.23508"
                           yFract="0.13972705"
                           z3="4.47073"
                           zFract="0.54030039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57471"
                           xFract="0.97007393"
                           y3="8.63262"
                           yFract="0.97662541"
                           z3="5.51925"
                           zFract="0.667017"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63181"
                           xFract="0.1846099"
                           y3="1.28895"
                           yFract="0.14582147"
                           z3="6.84195"
                           zFract="0.82686905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18924"
                           xFract="0.0214091"
                           y3="2.60421"
                           yFract="0.29461944"
                           z3="8.07152"
                           zFract="0.97546607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43942"
                           xFract="0.16284444"
                           y3="4.61137"
                           yFract="0.52169343"
                           z3="1.39664"
                           zFract="0.1687879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31399"
                           xFract="0.03552231"
                           y3="2.9240"
                           yFract="0.33079791"
                           z3="2.77324"
                           zFract="0.33515391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.09771"
                           xFract="0.12418611"
                           y3="4.71149"
                           yFract="0.5330202"
                           z3="4.09747"
                           zFract="0.49519086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08457"
                           xFract="0.00956757"
                           y3="2.88994"
                           yFract="0.32694464"
                           z3="5.5247"
                           zFract="0.66767565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4135"
                           xFract="0.15991206"
                           y3="4.67055"
                           yFract="0.52838858"
                           z3="6.86973"
                           zFract="0.83022634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08883"
                           xFract="0.01004951"
                           y3="6.07659"
                           yFract="0.68745667"
                           z3="0.08363"
                           zFract="0.01010692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.46268"
                           xFract="0.16547589"
                           y3="7.52625"
                           yFract="0.85145957"
                           z3="1.55455"
                           zFract="0.18787177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50132"
                           xFract="0.96177118"
                           y3="6.15452"
                           yFract="0.69627304"
                           z3="2.63766"
                           zFract="0.31876869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46986"
                           xFract="0.16628817"
                           y3="7.19377"
                           yFract="0.81384545"
                           z3="4.17989"
                           zFract="0.50515155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38309"
                           xFract="0.94839558"
                           y3="6.06051"
                           yFract="0.6856375"
                           z3="5.43453"
                           zFract="0.65677835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64467"
                           xFract="0.18606478"
                           y3="7.49045"
                           yFract="0.84740945"
                           z3="6.53721"
                           zFract="0.79004036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99403"
                           xFract="0.33872055"
                           y3="8.70572"
                           yFract="0.98489535"
                           z3="8.2725"
                           zFract="0.99975507"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.96772"
                           xFract="0.44887603"
                           y3="1.73925"
                           yFract="0.1967648"
                           z3="1.47229"
                           zFract="0.17793042"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91172"
                           xFract="0.32940865"
                           y3="0.14624"
                           yFract="0.01654442"
                           z3="2.84247"
                           zFract="0.34352056"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45946"
                           xFract="0.50450755"
                           y3="1.58242"
                           yFract="0.17902231"
                           z3="4.19003"
                           zFract="0.506377"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15808"
                           xFract="0.35727985"
                           y3="8.75543"
                           yFract="0.99051914"
                           z3="5.42636"
                           zFract="0.65579098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16951"
                           xFract="0.47170493"
                           y3="1.73569"
                           yFract="0.19636205"
                           z3="6.81091"
                           zFract="0.82311778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75337"
                           xFract="0.3114942"
                           y3="3.1429"
                           yFract="0.3555625"
                           z3="8.15529"
                           zFract="0.98558991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24495"
                           xFract="0.4802396"
                           y3="4.46301"
                           yFract="0.50490916"
                           z3="1.2919"
                           zFract="0.15612978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86603"
                           xFract="0.32423965"
                           y3="3.21899"
                           yFract="0.36417072"
                           z3="3.00506"
                           zFract="0.36317002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65509"
                           xFract="0.52663956"
                           y3="4.2709"
                           yFract="0.48317538"
                           z3="4.18321"
                           zFract="0.50555278"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.65777"
                           xFract="0.30067879"
                           y3="3.25846"
                           yFract="0.36863604"
                           z3="5.45946"
                           zFract="0.65979121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.66322"
                           xFract="0.52755932"
                           y3="4.29514"
                           yFract="0.4859177"
                           z3="6.96002"
                           zFract="0.84113814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92912"
                           xFract="0.33137715"
                           y3="5.87096"
                           yFract="0.66419334"
                           z3="8.25741"
                           zFract="0.9979314"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41431"
                           xFract="0.49939964"
                           y3="7.03642"
                           yFract="0.79604414"
                           z3="1.47093"
                           zFract="0.17776606"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81061"
                           xFract="0.31796988"
                           y3="5.70076"
                           yFract="0.64493827"
                           z3="2.8741"
                           zFract="0.34734313"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49244"
                           xFract="0.50823864"
                           y3="7.19616"
                           yFract="0.81411584"
                           z3="3.89251"
                           zFract="0.47042087"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22335"
                           xFract="0.36466397"
                           y3="5.82585"
                           yFract="0.65908995"
                           z3="5.51336"
                           zFract="0.66630518"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55196"
                           xFract="0.51497225"
                           y3="7.36247"
                           yFract="0.83293082"
                           z3="6.79155"
                           zFract="0.82077807"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.5822"
                           xFract="0.63152535"
                           y3="0.25524"
                           yFract="0.02887581"
                           z3="8.15338"
                           zFract="0.98535908"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66741"
                           xFract="0.86742929"
                           y3="1.33016"
                           yFract="0.15048364"
                           z3="1.30069"
                           zFract="0.15719207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68218"
                           xFract="0.64283628"
                           y3="0.28937"
                           yFract="0.032737"
                           z3="2.86147"
                           zFract="0.34581676"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35642"
                           xFract="0.83224637"
                           y3="1.55018"
                           yFract="0.17537493"
                           z3="4.09786"
                           zFract="0.49523799"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7847"
                           xFract="0.65443457"
                           y3="0.05205"
                           yFract="0.00588852"
                           z3="5.27277"
                           zFract="0.6372292"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40222"
                           xFract="0.83742782"
                           y3="1.1963"
                           yFract="0.13533979"
                           z3="6.8471"
                           zFract="0.82749144"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04518"
                           xFract="0.68390319"
                           y3="2.67226"
                           yFract="0.30231807"
                           z3="0.2231"
                           zFract="0.02696227"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.84868"
                           xFract="0.88793672"
                           y3="4.14256"
                           yFract="0.46865602"
                           z3="1.33653"
                           zFract="0.16152344"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00653"
                           xFract="0.67953064"
                           y3="2.81037"
                           yFract="0.31794273"
                           z3="2.6294"
                           zFract="0.31777044"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38416"
                           xFract="0.83538465"
                           y3="4.19106"
                           yFract="0.47414292"
                           z3="4.09782"
                           zFract="0.49523316"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02506"
                           xFract="0.68162698"
                           y3="2.73279"
                           yFract="0.30916595"
                           z3="5.79557"
                           zFract="0.70041106"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47828"
                           xFract="0.84603263"
                           y3="4.33215"
                           yFract="0.49010471"
                           z3="6.99778"
                           zFract="0.84570155"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09129"
                           xFract="0.68911971"
                           y3="5.85569"
                           yFract="0.66246581"
                           z3="0.08674"
                           zFract="0.01048277"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24242"
                           xFract="0.81934932"
                           y3="7.84973"
                           yFract="0.88805551"
                           z3="1.38478"
                           zFract="0.16735459"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2032"
                           xFract="0.70178031"
                           y3="5.75094"
                           yFract="0.65061524"
                           z3="2.57016"
                           zFract="0.31061112"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03126"
                           xFract="0.79546038"
                           y3="7.41946"
                           yFract="0.83937821"
                           z3="3.93639"
                           zFract="0.47572389"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01977"
                           xFract="0.68102851"
                           y3="5.97185"
                           yFract="0.67560722"
                           z3="5.56691"
                           zFract="0.67277685"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19094"
                           xFract="0.81352529"
                           y3="7.4506"
                           yFract="0.84290114"
                           z3="7.08229"
                           zFract="0.85591482"/>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s3s13;;s3s10s14;s5;s1s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s27;s4s6s10s11s12s24s27s28;s24s25;s12s18s30;s26;s8s10s14s16s26s27s28s32;s23s32s33;s12s16s18s28s29s30s33s34;s19s23s31s35;s24;;s20s22;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s15s17s40s45;s22s24s28s30s40s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.28554"
                           xFract="0.03230371"
                           y3="8.67671"
                           yFract="0.98161339"
                           z3="0.00599"
                           zFract="0.00072391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43021"
                           xFract="0.16180249"
                           y3="1.38169"
                           yFract="0.15631333"
                           z3="1.43521"
                           zFract="0.1734492"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0181"
                           xFract="0.00204769"
                           y3="8.82045"
                           yFract="0.99787499"
                           z3="3.00509"
                           zFract="0.36317364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43882"
                           xFract="0.16277656"
                           y3="1.24245"
                           yFract="0.14056083"
                           z3="4.45973"
                           zFract="0.53897101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57098"
                           xFract="0.96965195"
                           y3="8.63082"
                           yFract="0.97642177"
                           z3="5.53735"
                           zFract="0.66920444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64401"
                           xFract="0.18599011"
                           y3="1.29405"
                           yFract="0.14639844"
                           z3="6.84366"
                           zFract="0.82707571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19372"
                           xFract="0.02191593"
                           y3="2.60036"
                           yFract="0.29418388"
                           z3="8.07016"
                           zFract="0.97530171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43705"
                           xFract="0.16257631"
                           y3="4.59685"
                           yFract="0.52005075"
                           z3="1.37973"
                           zFract="0.16674428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30408"
                           xFract="0.03440117"
                           y3="2.9104"
                           yFract="0.32925932"
                           z3="2.76822"
                           zFract="0.33454723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.10035"
                           xFract="0.12448478"
                           y3="4.71517"
                           yFract="0.53343652"
                           z3="4.09239"
                           zFract="0.49457693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08598"
                           xFract="0.00972709"
                           y3="2.88216"
                           yFract="0.32606447"
                           z3="5.54058"
                           zFract="0.6695948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42396"
                           xFract="0.16109542"
                           y3="4.68323"
                           yFract="0.52982309"
                           z3="6.8691"
                           zFract="0.8301502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08594"
                           xFract="0.00972256"
                           y3="6.07609"
                           yFract="0.6874001"
                           z3="0.07935"
                           zFract="0.00958967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45102"
                           xFract="0.16415677"
                           y3="7.50868"
                           yFract="0.84947185"
                           z3="1.56351"
                           zFract="0.18895461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.49847"
                           xFract="0.96144875"
                           y3="6.15189"
                           yFract="0.69597551"
                           z3="2.64133"
                           zFract="0.31921222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46526"
                           xFract="0.16576777"
                           y3="7.19819"
                           yFract="0.8143455"
                           z3="4.15812"
                           zFract="0.50252059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38183"
                           xFract="0.94825304"
                           y3="6.0796"
                           yFract="0.68779719"
                           z3="5.43692"
                           zFract="0.65706719"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6425"
                           xFract="0.18581928"
                           y3="7.48962"
                           yFract="0.84731555"
                           z3="6.53579"
                           zFract="0.78986874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99781"
                           xFract="0.33914819"
                           y3="8.71299"
                           yFract="0.98571782"
                           z3="8.27006"
                           zFract="0.99946019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.96303"
                           xFract="0.44834544"
                           y3="1.74335"
                           yFract="0.19722864"
                           z3="1.48722"
                           zFract="0.17973475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92413"
                           xFract="0.33081262"
                           y3="0.1422"
                           yFract="0.01608737"
                           z3="2.8319"
                           zFract="0.34224314"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47853"
                           xFract="0.50666497"
                           y3="1.5813"
                           yFract="0.1788956"
                           z3="4.19132"
                           zFract="0.5065329"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15319"
                           xFract="0.35672663"
                           y3="8.75379"
                           yFract="0.99033361"
                           z3="5.4177"
                           zFract="0.6547444"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1670"
                           xFract="0.47142097"
                           y3="1.7118"
                           yFract="0.19365933"
                           z3="6.81249"
                           zFract="0.82330872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74571"
                           xFract="0.31062761"
                           y3="3.14654"
                           yFract="0.3559743"
                           z3="8.16338"
                           zFract="0.98656761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2462"
                           xFract="0.48038102"
                           y3="4.4579"
                           yFract="0.50433106"
                           z3="1.2746"
                           zFract="0.15403902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88522"
                           xFract="0.32641066"
                           y3="3.22647"
                           yFract="0.36501694"
                           z3="3.01045"
                           zFract="0.36382141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.66321"
                           xFract="0.52755819"
                           y3="4.26935"
                           yFract="0.48300002"
                           z3="4.18648"
                           zFract="0.50594797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.66216"
                           xFract="0.30117544"
                           y3="3.25029"
                           yFract="0.36771175"
                           z3="5.47124"
                           zFract="0.66121486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.65982"
                           xFract="0.52717467"
                           y3="4.28841"
                           yFract="0.48515632"
                           z3="6.95716"
                           zFract="0.8407925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91344"
                           xFract="0.32960324"
                           y3="5.88351"
                           yFract="0.66561314"
                           z3="8.24888"
                           zFract="0.99690053"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44151"
                           xFract="0.50247683"
                           y3="7.04673"
                           yFract="0.79721053"
                           z3="1.45704"
                           zFract="0.17608741"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79693"
                           xFract="0.31642223"
                           y3="5.72021"
                           yFract="0.64713869"
                           z3="2.85693"
                           zFract="0.34526809"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4960"
                           xFract="0.50864139"
                           y3="7.20083"
                           yFract="0.81464417"
                           z3="3.90993"
                           zFract="0.47252612"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22685"
                           xFract="0.36505993"
                           y3="5.83414"
                           yFract="0.66002782"
                           z3="5.51672"
                           zFract="0.66671125"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55818"
                           xFract="0.51567593"
                           y3="7.36744"
                           yFract="0.83349309"
                           z3="6.80526"
                           zFract="0.82243496"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.56738"
                           xFract="0.62984873"
                           y3="0.23562"
                           yFract="0.02665616"
                           z3="8.16726"
                           zFract="0.98703652"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66414"
                           xFract="0.86705934"
                           y3="1.32624"
                           yFract="0.15004016"
                           z3="1.29007"
                           zFract="0.15590862"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.66451"
                           xFract="0.64083724"
                           y3="0.27622"
                           yFract="0.03124932"
                           z3="2.84857"
                           zFract="0.34425776"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34507"
                           xFract="0.83096232"
                           y3="1.55403"
                           yFract="0.17581049"
                           z3="4.09665"
                           zFract="0.49509176"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79148"
                           xFract="0.65520161"
                           y3="0.02837"
                           yFract="0.00320955"
                           z3="5.27403"
                           zFract="0.63738147"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41168"
                           xFract="0.83849804"
                           y3="1.20003"
                           yFract="0.13576177"
                           z3="6.84449"
                           zFract="0.82717601"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03574"
                           xFract="0.68283523"
                           y3="2.66123"
                           yFract="0.30107022"
                           z3="0.22832"
                           zFract="0.02759312"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.83584"
                           xFract="0.88648411"
                           y3="4.12742"
                           yFract="0.4669432"
                           z3="1.33884"
                           zFract="0.16180261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00977"
                           xFract="0.67989719"
                           y3="2.80326"
                           yFract="0.31713836"
                           z3="2.63937"
                           zFract="0.31897534"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37401"
                           xFract="0.83423636"
                           y3="4.17751"
                           yFract="0.47260998"
                           z3="4.09947"
                           zFract="0.49543257"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01046"
                           xFract="0.67997525"
                           y3="2.74413"
                           yFract="0.31044886"
                           z3="5.78925"
                           zFract="0.69964727"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47345"
                           xFract="0.84548621"
                           y3="4.35123"
                           yFract="0.49226327"
                           z3="6.99231"
                           zFract="0.84504048"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10274"
                           xFract="0.69041507"
                           y3="5.85164"
                           yFract="0.66200763"
                           z3="0.09816"
                           zFract="0.01186291"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24386"
                           xFract="0.81951223"
                           y3="7.87486"
                           yFract="0.89089852"
                           z3="1.38728"
                           zFract="0.16765672"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2004"
                           xFract="0.70146354"
                           y3="5.74913"
                           yFract="0.65041047"
                           z3="2.56429"
                           zFract="0.30990171"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03354"
                           xFract="0.79571832"
                           y3="7.42852"
                           yFract="0.84040319"
                           z3="3.94252"
                           zFract="0.47646472"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00775"
                           xFract="0.67966866"
                           y3="5.95823"
                           yFract="0.67406637"
                           z3="5.57596"
                           zFract="0.67387057"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1919"
                           xFract="0.8136339"
                           y3="7.45561"
                           yFract="0.84346793"
                           z3="7.08168"
                           zFract="0.8558411"/>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s3s13;;s3s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s27;s4s6s10s11s12s24s27s28;s24s25;s12s18;s26;s8s10s14s16s26s27s32;s23s32s33;s12s16s18s28s29s30s34;s19s23s31s35;s24;;s20s22;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s17s40s45;s22s24s28s30s40s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s46s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2935"
                           xFract="0.03320424"
                           y3="8.68227"
                           yFract="0.98224241"
                           z3="0.02404"
                           zFract="0.0029053"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44354"
                           xFract="0.16331054"
                           y3="1.38992"
                           yFract="0.1572444"
                           z3="1.42813"
                           zFract="0.17259356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02016"
                           xFract="0.00228074"
                           y3="8.83714"
                           yFract="0.99976316"
                           z3="2.99154"
                           zFract="0.36153609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44859"
                           xFract="0.16388186"
                           y3="1.25065"
                           yFract="0.14148851"
                           z3="4.44733"
                           zFract="0.53747243"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5684"
                           xFract="0.96936007"
                           y3="8.62862"
                           yFract="0.97617288"
                           z3="5.55453"
                           zFract="0.67128069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65663"
                           xFract="0.18741783"
                           y3="1.29897"
                           yFract="0.14695505"
                           z3="6.84497"
                           zFract="0.82723402"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19786"
                           xFract="0.02238429"
                           y3="2.59822"
                           yFract="0.29394178"
                           z3="8.06882"
                           zFract="0.97513976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43407"
                           xFract="0.16223918"
                           y3="4.58119"
                           yFract="0.5182791"
                           z3="1.3623"
                           zFract="0.16463782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2937"
                           xFract="0.03322686"
                           y3="2.89549"
                           yFract="0.32757252"
                           z3="2.76447"
                           zFract="0.33409403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.10295"
                           xFract="0.12477892"
                           y3="4.71865"
                           yFract="0.53383022"
                           z3="4.08831"
                           zFract="0.49408385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08713"
                           xFract="0.00985719"
                           y3="2.87456"
                           yFract="0.32520467"
                           z3="5.55702"
                           zFract="0.67158162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43296"
                           xFract="0.1621136"
                           y3="4.69633"
                           yFract="0.53130512"
                           z3="6.86784"
                           zFract="0.82999793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0821"
                           xFract="0.00928814"
                           y3="6.07619"
                           yFract="0.68741141"
                           z3="0.07439"
                           zFract="0.00899024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44051"
                           xFract="0.16296775"
                           y3="7.48947"
                           yFract="0.84729858"
                           z3="1.5731"
                           zFract="0.19011359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.49729"
                           xFract="0.96131525"
                           y3="6.14862"
                           yFract="0.69560556"
                           z3="2.64499"
                           zFract="0.31965454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46064"
                           xFract="0.1652451"
                           y3="7.20335"
                           yFract="0.81492926"
                           z3="4.13605"
                           zFract="0.49985336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38209"
                           xFract="0.94828245"
                           y3="6.09871"
                           yFract="0.68995915"
                           z3="5.43973"
                           zFract="0.65740679"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63933"
                           xFract="0.18546065"
                           y3="7.48719"
                           yFract="0.84704064"
                           z3="6.53612"
                           zFract="0.78990863"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00206"
                           xFract="0.339629"
                           y3="8.7202"
                           yFract="0.9865335"
                           z3="8.26806"
                           zFract="0.99921848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.95965"
                           xFract="0.44796305"
                           y3="1.74754"
                           yFract="0.19770266"
                           z3="1.50143"
                           zFract="0.18145207"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93718"
                           xFract="0.33228899"
                           y3="0.13672"
                           yFract="0.0154674"
                           z3="2.82183"
                           zFract="0.34102615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49579"
                           xFract="0.50861763"
                           y3="1.58269"
                           yFract="0.17905286"
                           z3="4.19323"
                           zFract="0.50676373"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14932"
                           xFract="0.35628881"
                           y3="8.75225"
                           yFract="0.99015938"
                           z3="5.40822"
                           zFract="0.65359871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1643"
                           xFract="0.47111551"
                           y3="1.68707"
                           yFract="0.19086157"
                           z3="6.81439"
                           zFract="0.82353834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73769"
                           xFract="0.30972029"
                           y3="3.14988"
                           yFract="0.35635217"
                           z3="8.17168"
                           zFract="0.98757069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24896"
                           xFract="0.48069326"
                           y3="4.45197"
                           yFract="0.50366019"
                           z3="1.25783"
                           zFract="0.15201232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90366"
                           xFract="0.32849681"
                           y3="3.2333"
                           yFract="0.36578964"
                           z3="3.01564"
                           zFract="0.36444864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.67206"
                           xFract="0.52855941"
                           y3="4.26827"
                           yFract="0.48287784"
                           z3="4.18999"
                           zFract="0.50637217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6674"
                           xFract="0.30176825"
                           y3="3.24146"
                           yFract="0.36671279"
                           z3="5.48311"
                           zFract="0.66264938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.65584"
                           xFract="0.5267244"
                           y3="4.28216"
                           yFract="0.48444925"
                           z3="6.95461"
                           zFract="0.84048433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89759"
                           xFract="0.3278101"
                           y3="5.8976"
                           yFract="0.66720717"
                           z3="8.23941"
                           zFract="0.99575605"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46906"
                           xFract="0.50559361"
                           y3="7.05859"
                           yFract="0.79855227"
                           z3="1.44264"
                           zFract="0.17434713"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78487"
                           xFract="0.31505786"
                           y3="5.74085"
                           yFract="0.64947374"
                           z3="2.83948"
                           zFract="0.34315921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49948"
                           xFract="0.50903509"
                           y3="7.20539"
                           yFract="0.81516005"
                           z3="3.92796"
                           zFract="0.4747051"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22983"
                           xFract="0.36539707"
                           y3="5.84201"
                           yFract="0.66091817"
                           z3="5.51981"
                           zFract="0.66708468"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56422"
                           xFract="0.51635925"
                           y3="7.37215"
                           yFract="0.83402594"
                           z3="6.82029"
                           zFract="0.82425138"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.55237"
                           xFract="0.62815062"
                           y3="0.21553"
                           yFract="0.02438334"
                           z3="8.18247"
                           zFract="0.98887469"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.66047"
                           xFract="0.86664415"
                           y3="1.32297"
                           yFract="0.14967022"
                           z3="1.28015"
                           zFract="0.15470976"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.64701"
                           xFract="0.63885743"
                           y3="0.26192"
                           yFract="0.02963153"
                           z3="2.83267"
                           zFract="0.3423362"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33455"
                           xFract="0.82977217"
                           y3="1.55777"
                           yFract="0.17623361"
                           z3="4.09592"
                           zFract="0.49500354"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79855"
                           xFract="0.65600145"
                           y3="0.00426"
                           yFract="0.00048194"
                           z3="5.27755"
                           zFract="0.63780687"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42108"
                           xFract="0.83956148"
                           y3="1.20453"
                           yFract="0.13627087"
                           z3="6.84316"
                           zFract="0.82701528"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02543"
                           xFract="0.68166883"
                           y3="2.65113"
                           yFract="0.29992759"
                           z3="0.23235"
                           zFract="0.02808016"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.82112"
                           xFract="0.8848188"
                           y3="4.11273"
                           yFract="0.46528129"
                           z3="1.34041"
                           zFract="0.16199235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01231"
                           xFract="0.68018454"
                           y3="2.79685"
                           yFract="0.31641318"
                           z3="2.64881"
                           zFract="0.3201162"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36373"
                           xFract="0.83307337"
                           y3="4.16425"
                           yFract="0.47110985"
                           z3="4.10149"
                           zFract="0.49567669"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99612"
                           xFract="0.67835294"
                           y3="2.75639"
                           yFract="0.31183586"
                           z3="5.78175"
                           zFract="0.69874087"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46869"
                           xFract="0.8449477"
                           y3="4.37048"
                           yFract="0.49444106"
                           z3="6.98692"
                           zFract="0.84438908"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11401"
                           xFract="0.69169007"
                           y3="5.84681"
                           yFract="0.6614612"
                           z3="0.1100"
                           zFract="0.01329381"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24457"
                           xFract="0.81959256"
                           y3="7.89869"
                           yFract="0.89359445"
                           z3="1.38936"
                           zFract="0.16790809"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19593"
                           xFract="0.70095784"
                           y3="5.74595"
                           yFract="0.65005071"
                           z3="2.55809"
                           zFract="0.30915243"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03635"
                           xFract="0.79603622"
                           y3="7.43844"
                           yFract="0.84152546"
                           z3="3.9490"
                           zFract="0.47724784"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99481"
                           xFract="0.67820473"
                           y3="5.94311"
                           yFract="0.67235581"
                           z3="5.58479"
                           zFract="0.6749377"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19297"
                           xFract="0.81375495"
                           y3="7.46146"
                           yFract="0.84412975"
                           z3="7.08131"
                           zFract="0.85579638"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s3s13;;s3s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s27;s4s6s10s11s12s24s27s28;s24s25s29;s12s18;s26;s8s10s14s16s26s27s32;s23s32s33;s12s16s18s28s29s30s34;s19s23s31s35;s24;;s20s22;s39;s22s39s40;s37s41;s20s38;s15s43;s20s22s28s38s39s40s43s44;s17s40s45;s22s24s28s30s40s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s50s51;s17s28s30s34s36s48s52;s5s17s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.30061"
                           xFract="0.0340086"
                           y3="8.6881"
                           yFract="0.98290197"
                           z3="0.04054"
                           zFract="0.00489937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45817"
                           xFract="0.16496566"
                           y3="1.39819"
                           yFract="0.15818001"
                           z3="1.42086"
                           zFract="0.17171496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02223"
                           xFract="0.00251492"
                           y3="0.01482"
                           yFract="0.00167662"
                           z3="2.97762"
                           zFract="0.35985382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45864"
                           xFract="0.16501883"
                           y3="1.25963"
                           yFract="0.14250444"
                           z3="4.43366"
                           zFract="0.53582038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56718"
                           xFract="0.96922205"
                           y3="8.62612"
                           yFract="0.97589005"
                           z3="5.57041"
                           zFract="0.67319984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66953"
                           xFract="0.18887724"
                           y3="1.30361"
                           yFract="0.14747998"
                           z3="6.84583"
                           zFract="0.82733796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20158"
                           xFract="0.02280514"
                           y3="2.59788"
                           yFract="0.29390331"
                           z3="8.06754"
                           zFract="0.97498507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43045"
                           xFract="0.16182964"
                           y3="4.56452"
                           yFract="0.51639319"
                           z3="1.34461"
                           zFract="0.16249993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28297"
                           xFract="0.03201296"
                           y3="2.87947"
                           yFract="0.32576015"
                           z3="2.76206"
                           zFract="0.33380278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.10549"
                           xFract="0.12506627"
                           y3="4.72179"
                           yFract="0.53418546"
                           z3="4.08527"
                           zFract="0.49371646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08802"
                           xFract="0.00995788"
                           y3="2.86724"
                           yFract="0.32437654"
                           z3="5.57383"
                           zFract="0.67361315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44034"
                           xFract="0.16294852"
                           y3="4.70968"
                           yFract="0.53281543"
                           z3="6.86582"
                           zFract="0.82975381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07729"
                           xFract="0.00874397"
                           y3="6.07686"
                           yFract="0.68748721"
                           z3="0.06883"
                           zFract="0.0083183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43129"
                           xFract="0.16192467"
                           y3="7.46886"
                           yFract="0.84496693"
                           z3="1.58314"
                           zFract="0.19132696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.49763"
                           xFract="0.96135372"
                           y3="6.14467"
                           yFract="0.69515869"
                           z3="2.64857"
                           zFract="0.32008719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4560"
                           xFract="0.16472016"
                           y3="7.2093"
                           yFract="0.81560239"
                           z3="4.11404"
                           zFract="0.49719339"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38384"
                           xFract="0.94848043"
                           y3="6.11757"
                           yFract="0.69209282"
                           z3="5.44286"
                           zFract="0.65778506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6352"
                           xFract="0.18499342"
                           y3="7.48321"
                           yFract="0.84659037"
                           z3="6.53811"
                           zFract="0.79014912"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00666"
                           xFract="0.3401494"
                           y3="8.7272"
                           yFract="0.98732543"
                           z3="8.26661"
                           zFract="0.99904325"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.95768"
                           xFract="0.44774018"
                           y3="1.75186"
                           yFract="0.19819139"
                           z3="1.5147"
                           zFract="0.18305579"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9507"
                           xFract="0.33381854"
                           y3="0.12974"
                           yFract="0.01467774"
                           z3="2.81235"
                           zFract="0.33988047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51112"
                           xFract="0.51035194"
                           y3="1.58644"
                           yFract="0.1794771"
                           z3="4.1958"
                           zFract="0.50707432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14648"
                           xFract="0.35596752"
                           y3="8.75075"
                           yFract="0.98998969"
                           z3="5.3980"
                           zFract="0.6523636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16152"
                           xFract="0.470801"
                           y3="1.66179"
                           yFract="0.1880016"
                           z3="6.81662"
                           zFract="0.82380785"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72948"
                           xFract="0.30879148"
                           y3="3.15277"
                           yFract="0.35667912"
                           z3="8.1800"
                           zFract="0.98857618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25313"
                           xFract="0.48116502"
                           y3="4.44542"
                           yFract="0.50291917"
                           z3="1.24173"
                           zFract="0.15006659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9211"
                           xFract="0.33046983"
                           y3="3.23957"
                           yFract="0.36649897"
                           z3="3.02062"
                           zFract="0.36505049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68154"
                           xFract="0.5296319"
                           y3="4.26776"
                           yFract="0.48282014"
                           z3="4.19373"
                           zFract="0.50682416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.67345"
                           xFract="0.3024527"
                           y3="3.23208"
                           yFract="0.36565161"
                           z3="5.49496"
                           zFract="0.66408149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.65124"
                           xFract="0.526204"
                           y3="4.27646"
                           yFract="0.48380439"
                           z3="6.95248"
                           zFract="0.84022691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88185"
                           xFract="0.3260294"
                           y3="5.91322"
                           yFract="0.6689743"
                           z3="8.22929"
                           zFract="0.99453302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49664"
                           xFract="0.50871379"
                           y3="7.07187"
                           yFract="0.80005467"
                           z3="1.42788"
                           zFract="0.17256334"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77461"
                           xFract="0.31389713"
                           y3="5.76242"
                           yFract="0.65191399"
                           z3="2.82171"
                           zFract="0.34101165"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50283"
                           xFract="0.50941408"
                           y3="7.20969"
                           yFract="0.81564651"
                           z3="3.94628"
                           zFract="0.47691912"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23227"
                           xFract="0.36567311"
                           y3="5.8494"
                           yFract="0.66175421"
                           z3="5.52258"
                           zFract="0.66741944"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56993"
                           xFract="0.51700524"
                           y3="7.37646"
                           yFract="0.83451354"
                           z3="6.83647"
                           zFract="0.82620677"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.53745"
                           xFract="0.62646269"
                           y3="0.19529"
                           yFract="0.02209354"
                           z3="8.19896"
                           zFract="0.99086755"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65643"
                           xFract="0.8661871"
                           y3="1.32061"
                           yFract="0.14940323"
                           z3="1.27101"
                           zFract="0.15360516"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.62981"
                           xFract="0.63691156"
                           y3="0.24661"
                           yFract="0.02789948"
                           z3="2.81397"
                           zFract="0.34007625"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32493"
                           xFract="0.82868384"
                           y3="1.56118"
                           yFract="0.17661939"
                           z3="4.0958"
                           zFract="0.49498904"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80577"
                           xFract="0.65681826"
                           y3="8.81935"
                           yFract="0.99775054"
                           z3="5.28336"
                           zFract="0.63850903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43007"
                           xFract="0.84057854"
                           y3="1.2099"
                           yFract="0.13687838"
                           z3="6.84321"
                           zFract="0.82702132"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01424"
                           xFract="0.68040289"
                           y3="2.6420"
                           yFract="0.29889469"
                           z3="0.23513"
                           zFract="0.02841613"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.80467"
                           xFract="0.88295778"
                           y3="4.09866"
                           yFract="0.46368953"
                           z3="1.34121"
                           zFract="0.16208903"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01404"
                           xFract="0.68038026"
                           y3="2.79122"
                           yFract="0.31577625"
                           z3="2.65749"
                           zFract="0.3211652"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35351"
                           xFract="0.83191716"
                           y3="4.15151"
                           yFract="0.46966855"
                           z3="4.10394"
                           zFract="0.49597278"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98227"
                           xFract="0.67678606"
                           y3="2.76933"
                           yFract="0.31329979"
                           z3="5.77325"
                           zFract="0.69771362"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46406"
                           xFract="0.8444239"
                           y3="4.38966"
                           yFract="0.49661093"
                           z3="6.98163"
                           zFract="0.84374977"/>
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                           id="a49"
                           x3="6.12507"
                           xFract="0.69294131"
                           y3="5.84127"
                           yFract="0.66083445"
                           z3="0.1221"
                           zFract="0.01475613"/>
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                           id="a50"
                           x3="7.24455"
                           xFract="0.8195903"
                           y3="7.92072"
                           yFract="0.89608675"
                           z3="1.39103"
                           zFract="0.16810992"/>
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                           id="a51"
                           x3="6.18993"
                           xFract="0.70027905"
                           y3="5.74151"
                           yFract="0.6495484"
                           z3="2.55178"
                           zFract="0.30838985"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.03975"
                           xFract="0.79642087"
                           y3="7.44893"
                           yFract="0.84271221"
                           z3="3.95559"
                           zFract="0.47804426"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98118"
                           xFract="0.67666274"
                           y3="5.92671"
                           yFract="0.67050045"
                           z3="5.59331"
                           zFract="0.67596737"/>
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                           id="a54"
                           x3="7.19404"
                           xFract="0.813876"
                           y3="7.46804"
                           yFract="0.84487416"
                           z3="7.08132"
                           zFract="0.85579759"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s9s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s24s25s29;s12s18;s26;s8s10s14s16s26s27s32;s23s32s33;s12s16s18s28s29s30s34;s19s23s31s35;s24;;s20s21s22;s39;s23s34s36;s37;s20s38;s15s43;s20s22s28s38s39s40s43s44;s17s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32;s15s49;s15s26s28s32s34s44s46s49s50;s5s15s17s34s41s50s51;s17s28s30s34s36s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.30691"
                           xFract="0.03472134"
                           y3="8.69413"
                           yFract="0.98358415"
                           z3="0.05529"
                           zFract="0.00668195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47405"
                           xFract="0.1667622"
                           y3="1.40648"
                           yFract="0.15911787"
                           z3="1.41351"
                           zFract="0.17082669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02429"
                           xFract="0.00274798"
                           y3="0.03186"
                           yFract="0.00360438"
                           z3="2.96351"
                           zFract="0.35814858"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46887"
                           xFract="0.16617617"
                           y3="1.2693"
                           yFract="0.14359842"
                           z3="4.41889"
                           zFract="0.53403538"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56749"
                           xFract="0.96925712"
                           y3="8.62344"
                           yFract="0.97558685"
                           z3="5.58467"
                           zFract="0.6749232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68253"
                           xFract="0.19034795"
                           y3="1.30788"
                           yFract="0.14796306"
                           z3="6.84616"
                           zFract="0.82737784"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20485"
                           xFract="0.02317509"
                           y3="2.5994"
                           yFract="0.29407527"
                           z3="8.06634"
                           zFract="0.97484005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42617"
                           xFract="0.16134544"
                           y3="4.54703"
                           yFract="0.51441451"
                           z3="1.32695"
                           zFract="0.16036567"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27202"
                           xFract="0.03077416"
                           y3="2.86254"
                           yFract="0.32384482"
                           z3="2.76106"
                           zFract="0.33368193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.10795"
                           xFract="0.12534458"
                           y3="4.72446"
                           yFract="0.53448752"
                           z3="4.08328"
                           zFract="0.49347596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08867"
                           xFract="0.01003141"
                           y3="2.86029"
                           yFract="0.32359028"
                           z3="5.59075"
                           zFract="0.67565798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44598"
                           xFract="0.16358658"
                           y3="4.7231"
                           yFract="0.53433366"
                           z3="6.86295"
                           zFract="0.82940696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07152"
                           xFract="0.0080912"
                           y3="6.07809"
                           yFract="0.68762636"
                           z3="0.06274"
                           zFract="0.00758231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.42345"
                           xFract="0.16103772"
                           y3="7.44714"
                           yFract="0.8425097"
                           z3="1.59345"
                           zFract="0.19257295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.49929"
                           xFract="0.96154152"
                           y3="6.14003"
                           yFract="0.69463376"
                           z3="2.65203"
                           zFract="0.32050534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45133"
                           xFract="0.16419184"
                           y3="7.21608"
                           yFract="0.81636943"
                           z3="4.09247"
                           zFract="0.4945866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.38704"
                           xFract="0.94884245"
                           y3="6.13595"
                           yFract="0.69417218"
                           z3="5.44623"
                           zFract="0.65819233"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63016"
                           xFract="0.18442323"
                           y3="7.47779"
                           yFract="0.8459772"
                           z3="6.54166"
                           zFract="0.79057815"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01147"
                           xFract="0.34069357"
                           y3="8.73385"
                           yFract="0.98807776"
                           z3="8.26582"
                           zFract="0.99894777"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.9572"
                           xFract="0.44768588"
                           y3="1.75631"
                           yFract="0.19869483"
                           z3="1.52684"
                           zFract="0.18452294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96454"
                           xFract="0.33538428"
                           y3="0.1212"
                           yFract="0.0137116"
                           z3="2.80356"
                           zFract="0.33881817"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52447"
                           xFract="0.51186226"
                           y3="1.59231"
                           yFract="0.18014119"
                           z3="4.19904"
                           zFract="0.50746588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14466"
                           xFract="0.35576162"
                           y3="8.74921"
                           yFract="0.98981546"
                           z3="5.38715"
                           zFract="0.65105235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15879"
                           xFract="0.47049215"
                           y3="1.63621"
                           yFract="0.18510768"
                           z3="6.81915"
                           zFract="0.8241136"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72125"
                           xFract="0.3078604"
                           y3="3.15508"
                           yFract="0.35694045"
                           z3="8.18814"
                           zFract="0.98955993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25862"
                           xFract="0.48178612"
                           y3="4.43845"
                           yFract="0.50213064"
                           z3="1.22641"
                           zFract="0.14821512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93732"
                           xFract="0.33230483"
                           y3="3.24534"
                           yFract="0.36715174"
                           z3="3.02541"
                           zFract="0.36562937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.69151"
                           xFract="0.53075982"
                           y3="4.26789"
                           yFract="0.48283485"
                           z3="4.19766"
                           zFract="0.50729911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.68026"
                           xFract="0.30322312"
                           y3="3.2223"
                           yFract="0.36454518"
                           z3="5.50666"
                           zFract="0.66549547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.64596"
                           xFract="0.52560666"
                           y3="4.27138"
                           yFract="0.48322968"
                           z3="6.95089"
                           zFract="0.84003476"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86651"
                           xFract="0.32429396"
                           y3="5.93027"
                           yFract="0.6709032"
                           z3="8.21883"
                           zFract="0.9932689"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52394"
                           xFract="0.5118023"
                           y3="7.08644"
                           yFract="0.801703"
                           z3="1.4129"
                           zFract="0.17075297"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76633"
                           xFract="0.31296039"
                           y3="5.78458"
                           yFract="0.654421"
                           z3="2.80363"
                           zFract="0.33882663"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50599"
                           xFract="0.50977158"
                           y3="7.21358"
                           yFract="0.8160866"
                           z3="3.96458"
                           zFract="0.47913073"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23416"
                           xFract="0.36588693"
                           y3="5.85624"
                           yFract="0.66252803"
                           z3="5.5250"
                           zFract="0.66771191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57518"
                           xFract="0.51759918"
                           y3="7.38022"
                           yFract="0.83493891"
                           z3="6.85356"
                           zFract="0.82827215"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.52285"
                           xFract="0.62481096"
                           y3="0.17523"
                           yFract="0.01982412"
                           z3="8.21664"
                           zFract="0.99300423"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.65204"
                           xFract="0.86569045"
                           y3="1.31942"
                           yFract="0.1492686"
                           z3="1.26266"
                           zFract="0.15259604"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6130"
                           xFract="0.63500981"
                           y3="0.23049"
                           yFract="0.02607579"
                           z3="2.79277"
                           zFract="0.33751417"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3163"
                           xFract="0.82770752"
                           y3="1.56404"
                           yFract="0.17694294"
                           z3="4.0964"
                           zFract="0.49506155"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81301"
                           xFract="0.65763734"
                           y3="8.79565"
                           yFract="0.99506931"
                           z3="5.29142"
                           zFract="0.6394831"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43832"
                           xFract="0.84151188"
                           y3="1.21619"
                           yFract="0.13758998"
                           z3="6.84468"
                           zFract="0.82719898"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00223"
                           xFract="0.67904417"
                           y3="2.63389"
                           yFract="0.29797719"
                           z3="0.23657"
                           zFract="0.02859015"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.78665"
                           xFract="0.88091914"
                           y3="4.08534"
                           yFract="0.46218261"
                           z3="1.34125"
                           zFract="0.16209386"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01488"
                           xFract="0.68047529"
                           y3="2.78642"
                           yFract="0.31523322"
                           z3="2.66514"
                           zFract="0.32208972"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34356"
                           xFract="0.83079149"
                           y3="4.13949"
                           yFract="0.46830871"
                           z3="4.10685"
                           zFract="0.49632446"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96912"
                           xFract="0.67529837"
                           y3="2.78272"
                           yFract="0.31481463"
                           z3="5.76397"
                           zFract="0.69659211"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45965"
                           xFract="0.84392499"
                           y3="4.40852"
                           yFract="0.4987446"
                           z3="6.97646"
                           zFract="0.84312496"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13592"
                           xFract="0.69416879"
                           y3="5.83506"
                           yFract="0.6601319"
                           z3="0.13426"
                           zFract="0.0162257"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24382"
                           xFract="0.81950771"
                           y3="7.94049"
                           yFract="0.89832337"
                           z3="1.39232"
                           zFract="0.16826582"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18253"
                           xFract="0.69944187"
                           y3="5.73591"
                           yFract="0.64891486"
                           z3="2.5456"
                           zFract="0.30764297"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.04377"
                           xFract="0.79687566"
                           y3="7.45973"
                           yFract="0.84393404"
                           z3="3.96202"
                           zFract="0.47882135"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96709"
                           xFract="0.67506871"
                           y3="5.9093"
                           yFract="0.66853082"
                           z3="5.60145"
                           zFract="0.67695111"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19499"
                           xFract="0.81398347"
                           y3="7.4752"
                           yFract="0.84568419"
                           z3="7.08182"
                           zFract="0.85585802"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.31244"
                           xFract="0.03534696"
                           y3="8.70027"
                           yFract="0.98427878"
                           z3="0.06815"
                           zFract="0.00823612"/>
                     <atom elementType="Cu"
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                           x3="1.49106"
                           xFract="0.16868657"
                           y3="1.41476"
                           yFract="0.1600546"
                           z3="1.4062"
                           zFract="0.16994326"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02636"
                           xFract="0.00298216"
                           y3="0.04894"
                           yFract="0.00553668"
                           z3="2.94937"
                           zFract="0.35643972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4792"
                           xFract="0.16734483"
                           y3="1.27961"
                           yFract="0.14476481"
                           z3="4.40318"
                           zFract="0.53213678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56948"
                           xFract="0.96948225"
                           y3="8.62073"
                           yFract="0.97528027"
                           z3="5.59704"
                           zFract="0.67641815"/>
                     <atom elementType="Cu"
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                           x3="1.69543"
                           xFract="0.19180736"
                           y3="1.31168"
                           yFract="0.14839296"
                           z3="6.84594"
                           zFract="0.82735125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20763"
                           xFract="0.02348959"
                           y3="2.60279"
                           yFract="0.29445879"
                           z3="8.06528"
                           zFract="0.97471195"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4212"
                           xFract="0.16078317"
                           y3="4.52895"
                           yFract="0.51236909"
                           z3="1.30962"
                           zFract="0.15827129"/>
                     <atom elementType="Cu"
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                           x3="0.26095"
                           xFract="0.02952179"
                           y3="2.84495"
                           yFract="0.32185483"
                           z3="2.76147"
                           zFract="0.33373148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11033"
                           xFract="0.12561383"
                           y3="4.72656"
                           yFract="0.5347251"
                           z3="4.08233"
                           zFract="0.49336115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08909"
                           xFract="0.01007893"
                           y3="2.8538"
                           yFract="0.32285605"
                           z3="5.60754"
                           zFract="0.6776871"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44979"
                           xFract="0.16401762"
                           y3="4.73637"
                           yFract="0.53583492"
                           z3="6.85914"
                           zFract="0.82894651"/>
                     <atom elementType="Cu"
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                           xFract="0.00733322"
                           y3="6.07984"
                           yFract="0.68782435"
                           z3="0.05623"
                           zFract="0.00679555"/>
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                           x3="1.4170"
                           xFract="0.16030802"
                           y3="7.42463"
                           yFract="0.8399631"
                           z3="1.60374"
                           zFract="0.19381652"/>
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                           xFract="0.96185263"
                           y3="6.13468"
                           yFract="0.6940285"
                           z3="2.65534"
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                     <atom elementType="Cu"
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                           y3="7.22372"
                           yFract="0.81723376"
                           z3="4.07173"
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                           xFract="0.94935947"
                           y3="6.1536"
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                           z3="5.44975"
                           zFract="0.65861773"/>
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                           y3="7.47105"
                           yFract="0.84521469"
                           z3="6.54664"
                           zFract="0.79118"/>
                     <atom elementType="Cu"
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                           xFract="0.34124678"
                           y3="8.74001"
                           yFract="0.98877465"
                           z3="8.26577"
                           zFract="0.99894173"/>
                     <atom elementType="Cu"
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                           x3="3.95826"
                           xFract="0.4478058"
                           y3="1.76092"
                           yFract="0.19921637"
                           z3="1.53769"
                           zFract="0.18583419"/>
                     <atom elementType="Cu"
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                           x3="2.97852"
                           xFract="0.33696587"
                           y3="0.1111"
                           yFract="0.01256896"
                           z3="2.79551"
                           zFract="0.33784531"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53584"
                           xFract="0.51314857"
                           y3="1.6000"
                           yFract="0.18101117"
                           z3="4.20293"
                           zFract="0.507936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1438"
                           xFract="0.35566432"
                           y3="8.74756"
                           yFract="0.9896288"
                           z3="5.3758"
                           zFract="0.64968067"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.47020819"
                           y3="1.61064"
                           yFract="0.18221489"
                           z3="6.82197"
                           zFract="0.82445441"/>
                     <atom elementType="Cu"
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                           xFract="0.30694856"
                           y3="3.15667"
                           yFract="0.35712033"
                           z3="8.19591"
                           zFract="0.99049895"/>
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                           xFract="0.4825441"
                           y3="4.43126"
                           yFract="0.50131722"
                           z3="1.21196"
                           zFract="0.1464688"/>
                     <atom elementType="Cu"
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                           xFract="0.33397692"
                           y3="3.25072"
                           yFract="0.36776039"
                           z3="3.03001"
                           zFract="0.3661853"/>
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                           xFract="0.53192508"
                           y3="4.26872"
                           yFract="0.48292875"
                           z3="4.20173"
                           zFract="0.50779098"/>
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                           xFract="0.30407388"
                           y3="3.21224"
                           yFract="0.36340708"
                           z3="5.5181"
                           zFract="0.66687802"/>
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                           xFract="0.52492674"
                           y3="4.26697"
                           yFract="0.48273077"
                           z3="6.94993"
                           zFract="0.83991874"/>
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                           xFract="0.32263431"
                           y3="5.94863"
                           yFract="0.6729803"
                           z3="8.20836"
                           zFract="0.99200357"/>
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                           y3="7.1021"
                           yFract="0.80347465"
                           z3="1.39786"
                           zFract="0.16893534"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;;s8s10s14s16s26s27s32;s23s32s33;s12s16s18s28s30s34;s19s23s31s35;s24;;s20s21s22;s39;s23s34s36;s37;s20s26s38;s15s43;s20s22s28s38s39s40s43s44;s17s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s36s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.31726"
                           xFract="0.03589225"
                           y3="8.70643"
                           yFract="0.98497568"
                           z3="0.07905"
                           zFract="0.00955342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50907"
                           xFract="0.17072408"
                           y3="1.42301"
                           yFract="0.16098794"
                           z3="1.39904"
                           zFract="0.16907795"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02846"
                           xFract="0.00321974"
                           y3="0.06594"
                           yFract="0.00745992"
                           z3="2.93537"
                           zFract="0.35474778"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48955"
                           xFract="0.16851574"
                           y3="1.29047"
                           yFract="0.14599343"
                           z3="4.38673"
                           zFract="0.53014875"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57323"
                           xFract="0.9699065"
                           y3="8.61818"
                           yFract="0.97499178"
                           z3="5.60732"
                           zFract="0.67766051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70801"
                           xFract="0.19323056"
                           y3="1.31492"
                           yFract="0.1487595"
                           z3="6.84512"
                           zFract="0.82725215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20989"
                           xFract="0.02374527"
                           y3="2.60802"
                           yFract="0.29505047"
                           z3="8.06439"
                           zFract="0.97460439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41551"
                           xFract="0.16013945"
                           y3="4.51055"
                           yFract="0.51028746"
                           z3="1.29291"
                           zFract="0.15625184"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24985"
                           xFract="0.02826603"
                           y3="2.82692"
                           yFract="0.31981506"
                           z3="2.76324"
                           zFract="0.33394539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11266"
                           xFract="0.12587743"
                           y3="4.7280"
                           yFract="0.53488801"
                           z3="4.08239"
                           zFract="0.4933684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08933"
                           xFract="0.01010608"
                           y3="2.84784"
                           yFract="0.32218178"
                           z3="5.62398"
                           zFract="0.67967392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45174"
                           xFract="0.16423822"
                           y3="4.74928"
                           yFract="0.53729546"
                           z3="6.85431"
                           zFract="0.82836279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05724"
                           xFract="0.00647567"
                           y3="6.08207"
                           yFract="0.68807663"
                           z3="0.0494"
                           zFract="0.00597013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.41191"
                           xFract="0.15973218"
                           y3="7.40173"
                           yFract="0.83737238"
                           z3="1.61369"
                           zFract="0.19501901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50562"
                           xFract="0.96225764"
                           y3="6.1286"
                           yFract="0.69334066"
                           z3="2.65846"
                           zFract="0.32128243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4419"
                           xFract="0.163125"
                           y3="7.23222"
                           yFract="0.81819538"
                           z3="4.0522"
                           zFract="0.48971985"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.39745"
                           xFract="0.95002016"
                           y3="6.17028"
                           yFract="0.698056"
                           z3="5.45334"
                           zFract="0.65905159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61778"
                           xFract="0.18302266"
                           y3="7.46318"
                           yFract="0.84432434"
                           z3="6.55289"
                           zFract="0.79193533"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02116"
                           xFract="0.34178982"
                           y3="8.74556"
                           yFract="0.98940253"
                           z3="8.26655"
                           zFract="0.999036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.96086"
                           xFract="0.44809994"
                           y3="1.76569"
                           yFract="0.19975601"
                           z3="1.54712"
                           zFract="0.18697384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99247"
                           xFract="0.33854406"
                           y3="0.09946"
                           yFract="0.01125211"
                           z3="2.78823"
                           zFract="0.3369655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54526"
                           xFract="0.51421427"
                           y3="1.60915"
                           yFract="0.18204633"
                           z3="4.20739"
                           zFract="0.50847501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1438"
                           xFract="0.35566432"
                           y3="8.74573"
                           yFract="0.98942176"
                           z3="5.3641"
                           zFract="0.64826669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15416"
                           xFract="0.46996835"
                           y3="1.58535"
                           yFract="0.17935379"
                           z3="6.82503"
                           zFract="0.82482422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7055"
                           xFract="0.30607858"
                           y3="3.15744"
                           yFract="0.35720744"
                           z3="8.20308"
                           zFract="0.99136547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27308"
                           xFract="0.48342201"
                           y3="4.42404"
                           yFract="0.50050041"
                           z3="1.19849"
                           zFract="0.14484091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96527"
                           xFract="0.33546687"
                           y3="3.25578"
                           yFract="0.36833284"
                           z3="3.03442"
                           zFract="0.36671826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71228"
                           xFract="0.53310957"
                           y3="4.27031"
                           yFract="0.48310863"
                           z3="4.20586"
                           zFract="0.5082901"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69595"
                           xFract="0.30499817"
                           y3="3.20207"
                           yFract="0.36225652"
                           z3="5.52918"
                           zFract="0.66821707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.63317"
                           xFract="0.5241597"
                           y3="4.26326"
                           yFract="0.48231105"
                           z3="6.94969"
                           zFract="0.83988973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83808"
                           xFract="0.32107761"
                           y3="5.96814"
                           yFract="0.6751875"
                           z3="8.19819"
                           zFract="0.9907745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57635"
                           xFract="0.51773154"
                           y3="7.11864"
                           yFract="0.80534585"
                           z3="1.38294"
                           zFract="0.16713222"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75629"
                           xFract="0.31182455"
                           y3="5.82907"
                           yFract="0.65945424"
                           z3="2.7667"
                           zFract="0.33436354"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51165"
                           xFract="0.5104119"
                           y3="7.21965"
                           yFract="0.81677331"
                           z3="4.00001"
                           zFract="0.48341254"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.2363"
                           xFract="0.36612903"
                           y3="5.86803"
                           yFract="0.66386186"
                           z3="5.52861"
                           zFract="0.66814819"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58375"
                           xFract="0.51856872"
                           y3="7.38541"
                           yFract="0.83552607"
                           z3="6.88941"
                           zFract="0.83260472"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.49569"
                           xFract="0.6217383"
                           y3="0.13712"
                           yFract="0.01551266"
                           z3="8.25525"
                           zFract="0.99767036"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.64232"
                           xFract="0.8645908"
                           y3="1.32146"
                           yFract="0.14949939"
                           z3="1.2484"
                           zFract="0.15087268"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.58079"
                           xFract="0.63136583"
                           y3="0.19689"
                           yFract="0.02227456"
                           z3="2.74454"
                           zFract="0.33168544"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30226"
                           xFract="0.82611914"
                           y3="1.56731"
                           yFract="0.17731289"
                           z3="4.10012"
                           zFract="0.49551112"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82688"
                           xFract="0.65920648"
                           y3="8.75131"
                           yFract="0.99005304"
                           z3="5.31404"
                           zFract="0.64221679"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45158"
                           xFract="0.84301201"
                           y3="1.23162"
                           yFract="0.13933561"
                           z3="6.85189"
                           zFract="0.82807033"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9759"
                           xFract="0.67606541"
                           y3="2.62075"
                           yFract="0.29649064"
                           z3="0.23531"
                           zFract="0.02843788"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.74681"
                           xFract="0.87641196"
                           y3="4.06144"
                           yFract="0.45947875"
                           z3="1.33912"
                           zFract="0.16183645"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01356"
                           xFract="0.68032596"
                           y3="2.77946"
                           yFract="0.31444582"
                           z3="2.67656"
                           zFract="0.32346986"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32529"
                           xFract="0.82872457"
                           y3="4.11842"
                           yFract="0.46592501"
                           z3="4.11416"
                           zFract="0.4972079"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94562"
                           xFract="0.67263977"
                           y3="2.8098"
                           yFract="0.31787824"
                           z3="5.74401"
                           zFract="0.69417989"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45181"
                           xFract="0.84303803"
                           y3="4.44426"
                           yFract="0.50278794"
                           z3="6.96653"
                           zFract="0.84192489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15692"
                           xFract="0.69654456"
                           y3="5.82099"
                           yFract="0.65854013"
                           z3="0.15798"
                           zFract="0.01909233"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24042"
                           xFract="0.81912306"
                           y3="7.97148"
                           yFract="0.90182933"
                           z3="1.3939"
                           zFract="0.16845677"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16431"
                           xFract="0.6973806"
                           y3="5.72177"
                           yFract="0.64731518"
                           z3="2.53457"
                           zFract="0.30630997"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.05388"
                           xFract="0.79801942"
                           y3="7.4811"
                           yFract="0.84635167"
                           z3="3.97326"
                           zFract="0.48017973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93851"
                           xFract="0.6718354"
                           y3="5.87265"
                           yFract="0.66438453"
                           z3="5.61633"
                           zFract="0.6787494"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19607"
                           xFract="0.81410566"
                           y3="7.49067"
                           yFract="0.84743434"
                           z3="7.08468"
                           zFract="0.85620366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;;s8s10s14s16s26s27s32;s23s32s33;s12s18s28s30s34;s19s23s31s35;s24;;s20s21s22;s39;s23s34s36;s37;s20s26s38;s15s43;s20s22s28s38s39s40s43s44;s17s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s36s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32145"
                           xFract="0.03636628"
                           y3="8.71251"
                           yFract="0.98566352"
                           z3="0.08798"
                           zFract="0.01063263"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52789"
                           xFract="0.17285322"
                           y3="1.43119"
                           yFract="0.16191336"
                           z3="1.39213"
                           zFract="0.16824286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03061"
                           xFract="0.00346297"
                           y3="0.08274"
                           yFract="0.00936054"
                           z3="2.92161"
                           zFract="0.35308485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49986"
                           xFract="0.16968213"
                           y3="1.30181"
                           yFract="0.14727634"
                           z3="4.36971"
                           zFract="0.52809184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57876"
                           xFract="0.97053212"
                           y3="8.61597"
                           yFract="0.97474176"
                           z3="5.61542"
                           zFract="0.67863942"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72008"
                           xFract="0.19459606"
                           y3="1.31754"
                           yFract="0.14905591"
                           z3="6.84371"
                           zFract="0.82708175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21166"
                           xFract="0.02394552"
                           y3="2.61503"
                           yFract="0.29584353"
                           z3="8.06375"
                           zFract="0.97452704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40907"
                           xFract="0.15941088"
                           y3="4.49211"
                           yFract="0.5082013"
                           z3="1.27708"
                           zFract="0.15433874"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23879"
                           xFract="0.02701479"
                           y3="2.8087"
                           yFract="0.3177538"
                           z3="2.76629"
                           zFract="0.33431399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11497"
                           xFract="0.12613877"
                           y3="4.72875"
                           yFract="0.53497286"
                           z3="4.08341"
                           zFract="0.49349167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0894"
                           xFract="0.010114"
                           y3="2.84248"
                           yFract="0.32157539"
                           z3="5.63983"
                           zFract="0.68158944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45181"
                           xFract="0.16424614"
                           y3="4.76164"
                           yFract="0.53869377"
                           z3="6.84844"
                           zFract="0.82765338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04884"
                           xFract="0.00552537"
                           y3="6.08474"
                           yFract="0.68837869"
                           z3="0.04235"
                           zFract="0.00511812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40807"
                           xFract="0.15929775"
                           y3="7.37884"
                           yFract="0.83478279"
                           z3="1.62297"
                           zFract="0.19614052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50976"
                           xFract="0.96272601"
                           y3="6.12178"
                           yFract="0.6925691"
                           z3="2.66137"
                           zFract="0.32163411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43713"
                           xFract="0.16258536"
                           y3="7.24157"
                           yFract="0.81925316"
                           z3="4.03424"
                           zFract="0.48754934"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.40444"
                           xFract="0.95081095"
                           y3="6.18582"
                           yFract="0.69981407"
                           z3="5.45695"
                           zFract="0.65948787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61069"
                           xFract="0.18222055"
                           y3="7.45434"
                           yFract="0.84332425"
                           z3="6.56023"
                           zFract="0.79282239"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02573"
                           xFract="0.34230683"
                           y3="8.75038"
                           yFract="0.98994783"
                           z3="8.26821"
                           zFract="0.99923661"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.96499"
                           xFract="0.44856717"
                           y3="1.77061"
                           yFract="0.20031262"
                           z3="1.55503"
                           zFract="0.18792978"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00625"
                           xFract="0.34010302"
                           y3="0.08635"
                           yFract="0.00976895"
                           z3="2.78176"
                           zFract="0.33618358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55279"
                           xFract="0.51506615"
                           y3="1.61934"
                           yFract="0.18319914"
                           z3="4.21232"
                           zFract="0.50907081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14456"
                           xFract="0.3557503"
                           y3="8.74364"
                           yFract="0.98918532"
                           z3="5.3522"
                           zFract="0.64682854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15261"
                           xFract="0.469793"
                           y3="1.5606"
                           yFract="0.17655377"
                           z3="6.82826"
                           zFract="0.82521457"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69837"
                           xFract="0.30527194"
                           y3="3.15731"
                           yFract="0.35719274"
                           z3="8.20945"
                           zFract="0.9921353"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28176"
                           xFract="0.48440399"
                           y3="4.41695"
                           yFract="0.49969831"
                           z3="1.18606"
                           zFract="0.14333871"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9767"
                           xFract="0.33675997"
                           y3="3.26061"
                           yFract="0.36887927"
                           z3="3.03863"
                           zFract="0.36722705"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.72272"
                           xFract="0.53429067"
                           y3="4.27267"
                           yFract="0.48337562"
                           z3="4.20995"
                           zFract="0.50878439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7047"
                           xFract="0.30598807"
                           y3="3.19191"
                           yFract="0.3611071"
                           z3="5.53978"
                           zFract="0.66949811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.62559"
                           xFract="0.52330216"
                           y3="4.26029"
                           yFract="0.48197505"
                           z3="6.95027"
                           zFract="0.83995983"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82543"
                           xFract="0.31964649"
                           y3="5.98859"
                           yFract="0.67750105"
                           z3="8.18859"
                           zFract="0.98961431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6008"
                           xFract="0.52049762"
                           y3="7.13575"
                           yFract="0.80728154"
                           z3="1.36829"
                           zFract="0.16536172"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75475"
                           xFract="0.31165033"
                           y3="5.85055"
                           yFract="0.66188431"
                           z3="2.74804"
                           zFract="0.33210842"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51414"
                           xFract="0.5106936"
                           y3="7.22163"
                           yFract="0.81699731"
                           z3="4.01661"
                           zFract="0.4854187"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23653"
                           xFract="0.36615505"
                           y3="5.8729"
                           yFract="0.66441281"
                           z3="5.52978"
                           zFract="0.66828958"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58685"
                           xFract="0.51891943"
                           y3="7.38651"
                           yFract="0.83565051"
                           z3="6.90761"
                           zFract="0.83480425"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.48361"
                           xFract="0.62037166"
                           y3="0.11987"
                           yFract="0.01356113"
                           z3="0.00139"
                           zFract="0.00016799"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63704"
                           xFract="0.86399347"
                           y3="1.32504"
                           yFract="0.1499044"
                           z3="1.24248"
                           zFract="0.15015723"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.56548"
                           xFract="0.62963378"
                           y3="0.18003"
                           yFract="0.02036715"
                           z3="2.71848"
                           zFract="0.32853601"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29689"
                           xFract="0.82551162"
                           y3="1.56739"
                           yFract="0.17732194"
                           z3="4.10335"
                           zFract="0.49590148"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8332"
                           xFract="0.65992147"
                           y3="8.73153"
                           yFract="0.98781529"
                           z3="5.32839"
                           zFract="0.64395103"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45621"
                           xFract="0.84353581"
                           y3="1.24065"
                           yFract="0.14035719"
                           z3="6.85751"
                           zFract="0.82874952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96172"
                           xFract="0.6744612"
                           y3="2.61573"
                           yFract="0.29592272"
                           z3="0.23256"
                           zFract="0.02810554"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.72549"
                           xFract="0.87399999"
                           y3="4.05101"
                           yFract="0.45829879"
                           z3="1.33705"
                           zFract="0.16158628"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01134"
                           xFract="0.68007481"
                           y3="2.7773"
                           yFract="0.31420145"
                           z3="2.67998"
                           zFract="0.32388318"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31735"
                           xFract="0.8278263"
                           y3="4.10969"
                           yFract="0.46493737"
                           z3="4.11856"
                           zFract="0.49773965"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93562"
                           xFract="0.67150845"
                           y3="2.82305"
                           yFract="0.31937724"
                           z3="5.73386"
                           zFract="0.69295323"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44853"
                           xFract="0.84266696"
                           y3="4.4607"
                           yFract="0.50464783"
                           z3="6.96177"
                           zFract="0.84134963"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16703"
                           xFract="0.69768832"
                           y3="5.81329"
                           yFract="0.65766902"
                           z3="0.16914"
                           zFract="0.02044105"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23796"
                           xFract="0.81884476"
                           y3="7.98202"
                           yFract="0.90302174"
                           z3="1.39424"
                           zFract="0.16849786"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15386"
                           xFract="0.69619838"
                           y3="5.71349"
                           yFract="0.64637844"
                           z3="2.53017"
                           zFract="0.30577822"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.06002"
                           xFract="0.79871405"
                           y3="7.49119"
                           yFract="0.84749317"
                           z3="3.97754"
                           zFract="0.48069698"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92453"
                           xFract="0.67025382"
                           y3="5.85406"
                           yFract="0.66228141"
                           z3="5.62296"
                           zFract="0.67955065"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19601"
                           xFract="0.81409887"
                           y3="7.49868"
                           yFract="0.84834053"
                           z3="7.0872"
                           zFract="0.85650821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;;s8s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;;s8s10s14s16s26s27s32;s23s32s33;s12s18s28s30s34;s19s23s31s35;;;s20s21s22;s39;s23s34s36;;s20s26s37s38;s15s43;s20s22s28s38s39s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32508"
                           xFract="0.03677694"
                           y3="8.71844"
                           yFract="0.98633439"
                           z3="0.09498"
                           zFract="0.0114786"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54736"
                           xFract="0.1750559"
                           y3="1.43929"
                           yFract="0.16282973"
                           z3="1.38557"
                           zFract="0.16745006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03282"
                           xFract="0.00371299"
                           y3="0.09924"
                           yFract="0.01122722"
                           z3="2.90818"
                           zFract="0.3514618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51011"
                           xFract="0.17084174"
                           y3="1.31355"
                           yFract="0.14860451"
                           z3="4.3523"
                           zFract="0.52598779"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58602"
                           xFract="0.97135345"
                           y3="8.6143"
                           yFract="0.97455283"
                           z3="5.62127"
                           zFract="0.67934641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73143"
                           xFract="0.19588011"
                           y3="1.31948"
                           yFract="0.14927539"
                           z3="6.84171"
                           zFract="0.82684004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21294"
                           xFract="0.02409032"
                           y3="2.62372"
                           yFract="0.29682664"
                           z3="8.06341"
                           zFract="0.97448595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40186"
                           xFract="0.1585952"
                           y3="4.47394"
                           yFract="0.5061457"
                           z3="1.2624"
                           zFract="0.15256462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22782"
                           xFract="0.02577373"
                           y3="2.79055"
                           yFract="0.31570045"
                           z3="2.7705"
                           zFract="0.33482278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11732"
                           xFract="0.12640463"
                           y3="4.72879"
                           yFract="0.53497738"
                           z3="4.08533"
                           zFract="0.49372371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08936"
                           xFract="0.01010947"
                           y3="2.83777"
                           yFract="0.32104254"
                           z3="5.65486"
                           zFract="0.68340586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45004"
                           xFract="0.1640459"
                           y3="4.77326"
                           yFract="0.54000836"
                           z3="6.84153"
                           zFract="0.82681829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03971"
                           xFract="0.00449247"
                           y3="6.08781"
                           yFract="0.68872601"
                           z3="0.03521"
                           zFract="0.00425523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.4053"
                           xFract="0.15898437"
                           y3="7.3564"
                           yFract="0.83224411"
                           z3="1.6312"
                           zFract="0.19713514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51419"
                           xFract="0.96322718"
                           y3="6.11419"
                           yFract="0.69171043"
                           z3="2.66408"
                           zFract="0.32196162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43233"
                           xFract="0.16204233"
                           y3="7.25172"
                           yFract="0.82040145"
                           z3="4.01815"
                           zFract="0.48560482"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.41246"
                           xFract="0.95171827"
                           y3="6.20003"
                           yFract="0.70142168"
                           z3="5.4605"
                           zFract="0.6599169"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60318"
                           xFract="0.18137093"
                           y3="7.44475"
                           yFract="0.84223932"
                           z3="6.56848"
                           zFract="0.79381942"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0299"
                           xFract="0.34277859"
                           y3="8.75437"
                           yFract="0.99039922"
                           z3="8.2708"
                           zFract="0.99954962"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.97059"
                           xFract="0.44920071"
                           y3="1.77563"
                           yFract="0.20088054"
                           z3="1.5614"
                           zFract="0.18869962"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01969"
                           xFract="0.34162351"
                           y3="0.07187"
                           yFract="0.0081308"
                           z3="2.77606"
                           zFract="0.33549472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55849"
                           xFract="0.51571101"
                           y3="1.63017"
                           yFract="0.18442436"
                           z3="4.21759"
                           zFract="0.5097077"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14592"
                           xFract="0.35590416"
                           y3="8.74126"
                           yFract="0.98891606"
                           z3="5.34026"
                           zFract="0.64538556"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15178"
                           xFract="0.4696991"
                           y3="1.53664"
                           yFract="0.17384313"
                           z3="6.83162"
                           zFract="0.82562064"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69201"
                           xFract="0.30455243"
                           y3="3.15623"
                           yFract="0.35707055"
                           z3="8.21483"
                           zFract="0.99278549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29119"
                           xFract="0.48547083"
                           y3="4.41013"
                           yFract="0.49892675"
                           z3="1.17474"
                           zFract="0.14197066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9863"
                           xFract="0.33784604"
                           y3="3.26529"
                           yFract="0.36940873"
                           z3="3.04265"
                           zFract="0.36771288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.73292"
                           xFract="0.53544462"
                           y3="4.27583"
                           yFract="0.48373312"
                           z3="4.2139"
                           zFract="0.50926176"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71394"
                           xFract="0.30703341"
                           y3="3.18193"
                           yFract="0.35997805"
                           z3="5.54984"
                           zFract="0.67071389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.6172"
                           xFract="0.52235298"
                           y3="4.25804"
                           yFract="0.4817205"
                           z3="6.95171"
                           zFract="0.84013386"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81405"
                           xFract="0.31835905"
                           y3="6.00978"
                           yFract="0.67989832"
                           z3="8.17981"
                           zFract="0.98855322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62368"
                           xFract="0.52308608"
                           y3="7.15308"
                           yFract="0.80924211"
                           z3="1.35408"
                           zFract="0.16364441"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75567"
                           xFract="0.31175441"
                           y3="5.87098"
                           yFract="0.6641956"
                           z3="2.72942"
                           zFract="0.32985814"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51646"
                           xFract="0.51095607"
                           y3="7.2228"
                           yFract="0.81712968"
                           z3="4.03215"
                           zFract="0.48729676"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.2362"
                           xFract="0.36611772"
                           y3="5.87706"
                           yFract="0.66488344"
                           z3="5.53053"
                           zFract="0.66838022"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58906"
                           xFract="0.51916945"
                           y3="7.38642"
                           yFract="0.83564033"
                           z3="6.92562"
                           zFract="0.8369808"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.47286"
                           xFract="0.6191555"
                           y3="0.10435"
                           yFract="0.01180532"
                           z3="0.02274"
                           zFract="0.00274819"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.63151"
                           xFract="0.86336785"
                           y3="1.33044"
                           yFract="0.15051531"
                           z3="1.23731"
                           zFract="0.14953242"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.55078"
                           xFract="0.62797074"
                           y3="0.16357"
                           yFract="0.018505"
                           z3="2.69184"
                           zFract="0.32531649"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2926"
                           xFract="0.82502629"
                           y3="1.56626"
                           yFract="0.1771941"
                           z3="4.10755"
                           zFract="0.49640906"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83894"
                           xFract="0.66057085"
                           y3="8.71377"
                           yFract="0.98580607"
                           z3="5.34459"
                           zFract="0.64590885"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45935"
                           xFract="0.84389105"
                           y3="1.25043"
                           yFract="0.14146362"
                           z3="6.86434"
                           zFract="0.82957494"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94698"
                           xFract="0.67279363"
                           y3="2.6117"
                           yFract="0.2954668"
                           z3="0.2284"
                           zFract="0.02760279"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.70356"
                           xFract="0.87151901"
                           y3="4.04165"
                           yFract="0.45723987"
                           z3="1.3344"
                           zFract="0.16126602"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00808"
                           xFract="0.67970599"
                           y3="2.77602"
                           yFract="0.31405664"
                           z3="2.68176"
                           zFract="0.3240983"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31044"
                           xFract="0.82704456"
                           y3="4.10236"
                           yFract="0.46410812"
                           z3="4.12341"
                           zFract="0.49832578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92696"
                           xFract="0.67052873"
                           y3="2.83584"
                           yFract="0.3208242"
                           z3="5.72395"
                           zFract="0.69175558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44578"
                           xFract="0.84235584"
                           y3="4.47592"
                           yFract="0.5063697"
                           z3="6.95715"
                           zFract="0.84079129"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17688"
                           xFract="0.69880267"
                           y3="5.80528"
                           yFract="0.65676283"
                           z3="0.17959"
                           zFract="0.02170396"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23519"
                           xFract="0.81853138"
                           y3="7.98895"
                           yFract="0.90380574"
                           z3="1.39431"
                           zFract="0.16850632"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14275"
                           xFract="0.69494148"
                           y3="5.70459"
                           yFract="0.64537157"
                           z3="2.52679"
                           zFract="0.30536973"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.06687"
                           xFract="0.79948901"
                           y3="7.50063"
                           yFract="0.84856113"
                           z3="3.98065"
                           zFract="0.48107283"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91104"
                           xFract="0.66872767"
                           y3="5.83574"
                           yFract="0.66020883"
                           z3="5.62904"
                           zFract="0.68028544"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19548"
                           xFract="0.81403891"
                           y3="7.50669"
                           yFract="0.84924671"
                           z3="7.09052"
                           zFract="0.85690944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s12s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;s20;s8s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;;s8s10s14s16s26s27s32;s23s32s33;s12s18s28s30s31s34;s19s23s31s35;;;s20s21s22s37;s39;s34s36;;s20s26s37s38;s15s43;s20s22s28s38s39s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32823"
                           xFract="0.03713331"
                           y3="8.72417"
                           yFract="0.98698264"
                           z3="0.10012"
                           zFract="0.01209979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56724"
                           xFract="0.17730497"
                           y3="1.44728"
                           yFract="0.16373365"
                           z3="1.37944"
                           zFract="0.16670923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03513"
                           xFract="0.00397433"
                           y3="0.11533"
                           yFract="0.01304751"
                           z3="2.89514"
                           zFract="0.34988587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52029"
                           xFract="0.17199342"
                           y3="1.32561"
                           yFract="0.14996889"
                           z3="4.33468"
                           zFract="0.52385836"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59493"
                           xFract="0.97236146"
                           y3="8.61336"
                           yFract="0.97444648"
                           z3="5.62493"
                           zFract="0.67978873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74188"
                           xFract="0.19706234"
                           y3="1.32071"
                           yFract="0.14941454"
                           z3="6.83913"
                           zFract="0.82652824"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21378"
                           xFract="0.02418535"
                           y3="2.63394"
                           yFract="0.29798285"
                           z3="8.06341"
                           zFract="0.97448595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39386"
                           xFract="0.15769014"
                           y3="4.4563"
                           yFract="0.50415005"
                           z3="1.24907"
                           zFract="0.15095365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21701"
                           xFract="0.02455077"
                           y3="2.77268"
                           yFract="0.31367878"
                           z3="2.77574"
                           zFract="0.33545605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.11976"
                           xFract="0.12668067"
                           y3="4.72811"
                           yFract="0.53490045"
                           z3="4.08809"
                           zFract="0.49405726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08925"
                           xFract="0.01009703"
                           y3="2.83373"
                           yFract="0.32058549"
                           z3="5.66888"
                           zFract="0.68510021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44651"
                           xFract="0.16364654"
                           y3="4.7840"
                           yFract="0.5412234"
                           z3="6.83359"
                           zFract="0.82585872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02995"
                           xFract="0.0033883"
                           y3="6.09123"
                           yFract="0.68911292"
                           z3="0.02807"
                           zFract="0.00339234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40339"
                           xFract="0.15876829"
                           y3="7.33483"
                           yFract="0.82980385"
                           z3="1.63802"
                           zFract="0.19795936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51867"
                           xFract="0.96373402"
                           y3="6.10583"
                           yFract="0.69076465"
                           z3="2.66656"
                           zFract="0.32226133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42752"
                           xFract="0.16149817"
                           y3="7.2626"
                           yFract="0.82163233"
                           z3="4.00419"
                           zFract="0.48391771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.42137"
                           xFract="0.95272627"
                           y3="6.21278"
                           yFract="0.70286411"
                           z3="5.46396"
                           zFract="0.66033505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.59537"
                           xFract="0.18048737"
                           y3="7.43462"
                           yFract="0.84109329"
                           z3="6.57745"
                           zFract="0.79490347"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03352"
                           xFract="0.34318813"
                           y3="8.75746"
                           yFract="0.9907488"
                           z3="8.27436"
                           zFract="0.99997986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.97758"
                           xFract="0.44999151"
                           y3="1.78074"
                           yFract="0.20145864"
                           z3="1.56621"
                           zFract="0.18928092"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03268"
                           xFract="0.3430931"
                           y3="0.05612"
                           yFract="0.00634897"
                           z3="2.77109"
                           zFract="0.33489408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56244"
                           xFract="0.51615788"
                           y3="1.64127"
                           yFract="0.18568013"
                           z3="4.22306"
                           zFract="0.51036877"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14775"
                           xFract="0.35611119"
                           y3="8.73854"
                           yFract="0.98860834"
                           z3="5.32842"
                           zFract="0.64395466"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15184"
                           xFract="0.46970589"
                           y3="1.51365"
                           yFract="0.17124222"
                           z3="6.83502"
                           zFract="0.82603154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.68659"
                           xFract="0.30393925"
                           y3="3.15416"
                           yFract="0.35683637"
                           z3="8.21905"
                           zFract="0.99329549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30123"
                           xFract="0.48660667"
                           y3="4.40367"
                           yFract="0.49819591"
                           z3="1.16457"
                           zFract="0.14074159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99403"
                           xFract="0.33872055"
                           y3="3.26988"
                           yFract="0.369928"
                           z3="3.04645"
                           zFract="0.36817212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74267"
                           xFract="0.53654765"
                           y3="4.27978"
                           yFract="0.48417999"
                           z3="4.2176"
                           zFract="0.50970891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72362"
                           xFract="0.30812853"
                           y3="3.17225"
                           yFract="0.35888293"
                           z3="5.55929"
                           zFract="0.67185595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.60799"
                           xFract="0.52131104"
                           y3="4.25651"
                           yFract="0.48154741"
                           z3="6.95404"
                           zFract="0.84041544"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80404"
                           xFract="0.3172266"
                           y3="6.03146"
                           yFract="0.68235102"
                           z3="8.17205"
                           zFract="0.9876154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64472"
                           xFract="0.52546638"
                           y3="7.17022"
                           yFract="0.8111812"
                           z3="1.34047"
                           zFract="0.1619996"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7591"
                           xFract="0.31214245"
                           y3="5.88995"
                           yFract="0.66634171"
                           z3="2.71101"
                           zFract="0.32763324"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51864"
                           xFract="0.5112027"
                           y3="7.22313"
                           yFract="0.81716701"
                           z3="4.04645"
                           zFract="0.48902495"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.2353"
                           xFract="0.3660159"
                           y3="5.8805"
                           yFract="0.66527262"
                           z3="5.53086"
                           zFract="0.66842011"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59033"
                           xFract="0.51931313"
                           y3="7.38501"
                           yFract="0.83548081"
                           z3="6.94318"
                           zFract="0.83910298"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.46363"
                           xFract="0.61811129"
                           y3="0.09096"
                           yFract="0.01029049"
                           z3="0.04453"
                           zFract="0.00538158"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.62572"
                           xFract="0.86271281"
                           y3="1.33765"
                           yFract="0.15133099"
                           z3="1.23286"
                           zFract="0.14899463"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.53673"
                           xFract="0.62638124"
                           y3="0.14782"
                           yFract="0.01672317"
                           z3="2.66514"
                           zFract="0.32208972"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28933"
                           xFract="0.82465635"
                           y3="1.56387"
                           yFract="0.17692371"
                           z3="4.11271"
                           zFract="0.49703266"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8440"
                           xFract="0.6611433"
                           y3="8.69829"
                           yFract="0.98405478"
                           z3="5.36246"
                           zFract="0.64806849"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46096"
                           xFract="0.84407319"
                           y3="1.26079"
                           yFract="0.14263567"
                           z3="6.87224"
                           zFract="0.83052968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93176"
                           xFract="0.67107176"
                           y3="2.60865"
                           yFract="0.29512174"
                           z3="0.22286"
                           zFract="0.02693326"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6813"
                           xFract="0.86900069"
                           y3="4.03336"
                           yFract="0.45630201"
                           z3="1.33125"
                           zFract="0.16088534"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00382"
                           xFract="0.67922405"
                           y3="2.77557"
                           yFract="0.31400573"
                           z3="2.68186"
                           zFract="0.32411038"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30468"
                           xFract="0.82639292"
                           y3="4.0965"
                           yFract="0.46344516"
                           z3="4.12867"
                           zFract="0.49896147"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91975"
                           xFract="0.66971305"
                           y3="2.84799"
                           yFract="0.32219875"
                           z3="5.71454"
                           zFract="0.69061835"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44362"
                           xFract="0.84211148"
                           y3="4.48976"
                           yFract="0.50793544"
                           z3="6.95265"
                           zFract="0.84024746"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.18643"
                           xFract="0.69988308"
                           y3="5.79705"
                           yFract="0.65583175"
                           z3="0.1892"
                           zFract="0.02286536"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23228"
                           xFract="0.81820217"
                           y3="7.99218"
                           yFract="0.90417116"
                           z3="1.39413"
                           zFract="0.16848456"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.13115"
                           xFract="0.69362915"
                           y3="5.6952"
                           yFract="0.64430926"
                           z3="2.52458"
                           zFract="0.30510265"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.0744"
                           xFract="0.80034089"
                           y3="7.5093"
                           yFract="0.84954199"
                           z3="3.98243"
                           zFract="0.48128795"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89824"
                           xFract="0.66727958"
                           y3="5.81798"
                           yFract="0.65819961"
                           z3="5.63454"
                           zFract="0.68095013"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19443"
                           xFract="0.81392012"
                           y3="7.5146"
                           yFract="0.85014159"
                           z3="7.09464"
                           zFract="0.85740735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s12s16;s18;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;s20;s8s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;;s8s10s14s16s26s27s32;s23s33;s12s18s28s30s31s34;s19s23s31s35;;;s20s21s22s37;s39;s34s36;;s20s26s37s38;s15s43;s20s22s28s38s39s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33095"
                           xFract="0.03744103"
                           y3="8.72964"
                           yFract="0.98760147"
                           z3="0.10352"
                           zFract="0.01251069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58736"
                           xFract="0.17958118"
                           y3="1.45513"
                           yFract="0.16462174"
                           z3="1.37383"
                           zFract="0.16603125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03755"
                           xFract="0.00424811"
                           y3="0.1309"
                           yFract="0.01480898"
                           z3="2.88251"
                           zFract="0.3483595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53041"
                           xFract="0.17313832"
                           y3="1.33791"
                           yFract="0.15136041"
                           z3="4.3170"
                           zFract="0.52172168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60534"
                           xFract="0.97353916"
                           y3="8.61335"
                           yFract="0.97444535"
                           z3="5.62647"
                           zFract="0.67997485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75128"
                           xFract="0.19812578"
                           y3="1.32118"
                           yFract="0.14946771"
                           z3="6.83602"
                           zFract="0.82615239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21423"
                           xFract="0.02423626"
                           y3="2.64556"
                           yFract="0.29929744"
                           z3="8.06381"
                           zFract="0.97453429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38503"
                           xFract="0.15669119"
                           y3="4.43948"
                           yFract="0.50224717"
                           z3="1.23729"
                           zFract="0.14953"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20635"
                           xFract="0.02334478"
                           y3="2.75533"
                           yFract="0.31171594"
                           z3="2.78184"
                           zFract="0.33619325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.12235"
                           xFract="0.12697368"
                           y3="4.72674"
                           yFract="0.53474546"
                           z3="4.0916"
                           zFract="0.49448146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0891"
                           xFract="0.01008006"
                           y3="2.83037"
                           yFract="0.32020537"
                           z3="5.68171"
                           zFract="0.68665076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44131"
                           xFract="0.16305826"
                           y3="4.79375"
                           yFract="0.54232644"
                           z3="6.8247"
                           zFract="0.82478434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01965"
                           xFract="0.00222304"
                           y3="6.09495"
                           yFract="0.68953377"
                           z3="0.02104"
                           zFract="0.00254274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40209"
                           xFract="0.15862122"
                           y3="7.31451"
                           yFract="0.82750501"
                           z3="1.6431"
                           zFract="0.19857329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52296"
                           xFract="0.96421935"
                           y3="6.09668"
                           yFract="0.68972949"
                           z3="2.66882"
                           zFract="0.32253446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42273"
                           xFract="0.16095626"
                           y3="7.27414"
                           yFract="0.82293787"
                           z3="3.99254"
                           zFract="0.48250977"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.43103"
                           xFract="0.95381913"
                           y3="6.22398"
                           yFract="0.70413119"
                           z3="5.46728"
                           zFract="0.66073628"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58737"
                           xFract="0.17958231"
                           y3="7.42415"
                           yFract="0.8399088"
                           z3="6.58696"
                           zFract="0.79605278"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03647"
                           xFract="0.34352187"
                           y3="8.7596"
                           yFract="0.9909909"
                           z3="0.00438"
                           zFract="0.00052934"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.98583"
                           xFract="0.45092485"
                           y3="1.78586"
                           yFract="0.20203788"
                           z3="1.56952"
                           zFract="0.18968094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0451"
                           xFract="0.3444982"
                           y3="0.03927"
                           yFract="0.00444269"
                           z3="2.76681"
                           zFract="0.33437683"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56472"
                           xFract="0.51641582"
                           y3="1.65229"
                           yFract="0.18692684"
                           z3="4.22861"
                           zFract="0.5110395"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1499"
                           xFract="0.35635443"
                           y3="8.73547"
                           yFract="0.98826103"
                           z3="5.31681"
                           zFract="0.64255156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15292"
                           xFract="0.46982807"
                           y3="1.4918"
                           yFract="0.16877029"
                           z3="6.8384"
                           zFract="0.82644002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.68227"
                           xFract="0.30345052"
                           y3="3.1511"
                           yFract="0.35649019"
                           z3="8.22197"
                           zFract="0.99364838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31171"
                           xFract="0.4877923"
                           y3="4.39767"
                           yFract="0.49751712"
                           z3="1.1556"
                           zFract="0.13965754"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99988"
                           xFract="0.33938237"
                           y3="3.27446"
                           yFract="0.37044615"
                           z3="3.05004"
                           zFract="0.36860598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75178"
                           xFract="0.53757829"
                           y3="4.2845"
                           yFract="0.48471397"
                           z3="4.2209"
                           zFract="0.51010773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73366"
                           xFract="0.30926437"
                           y3="3.16298"
                           yFract="0.35783419"
                           z3="5.56808"
                           zFract="0.67291825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.59798"
                           xFract="0.52017859"
                           y3="4.25568"
                           yFract="0.48145351"
                           z3="6.95726"
                           zFract="0.84080459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79545"
                           xFract="0.3162548"
                           y3="6.05336"
                           yFract="0.68482861"
                           z3="8.16549"
                           zFract="0.98682261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.66365"
                           xFract="0.52760797"
                           y3="7.18668"
                           yFract="0.81304335"
                           z3="1.32763"
                           zFract="0.16044785"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76513"
                           xFract="0.31282464"
                           y3="5.90713"
                           yFract="0.66828532"
                           z3="2.6930"
                           zFract="0.32545668"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52078"
                           xFract="0.5114448"
                           y3="7.22258"
                           yFract="0.81710479"
                           z3="4.05937"
                           zFract="0.49058637"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23385"
                           xFract="0.36585186"
                           y3="5.8832"
                           yFract="0.66557807"
                           z3="5.5308"
                           zFract="0.66841285"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59064"
                           xFract="0.5193482"
                           y3="7.3822"
                           yFract="0.83516291"
                           z3="6.96009"
                           zFract="0.8411466"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.45612"
                           xFract="0.61726167"
                           y3="0.08009"
                           yFract="0.00906074"
                           z3="0.06649"
                           zFract="0.0080355"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61967"
                           xFract="0.86202836"
                           y3="1.34658"
                           yFract="0.15234126"
                           z3="1.22907"
                           zFract="0.14853659"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.52339"
                           xFract="0.62487205"
                           y3="0.13308"
                           yFract="0.0150556"
                           z3="2.6389"
                           zFract="0.31891854"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28699"
                           xFract="0.82439162"
                           y3="1.56018"
                           yFract="0.17650625"
                           z3="4.11879"
                           zFract="0.49776744"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84832"
                           xFract="0.66163203"
                           y3="8.68524"
                           yFract="0.98257841"
                           z3="5.38183"
                           zFract="0.65040941"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46104"
                           xFract="0.84408224"
                           y3="1.27158"
                           yFract="0.14385636"
                           z3="6.88108"
                           zFract="0.83159802"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91615"
                           xFract="0.66930577"
                           y3="2.60651"
                           yFract="0.29487964"
                           z3="0.21596"
                           zFract="0.02609938"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65893"
                           xFract="0.86646993"
                           y3="4.02614"
                           yFract="0.4554852"
                           z3="1.32768"
                           zFract="0.16045389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99863"
                           xFract="0.6786369"
                           y3="2.77589"
                           yFract="0.31404194"
                           z3="2.68034"
                           zFract="0.32392669"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30019"
                           xFract="0.82588496"
                           y3="4.09217"
                           yFract="0.4629553"
                           z3="4.13427"
                           zFract="0.49963825"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91403"
                           xFract="0.66906593"
                           y3="2.85939"
                           yFract="0.32348846"
                           z3="5.70587"
                           zFract="0.68957056"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44213"
                           xFract="0.84194291"
                           y3="4.50211"
                           yFract="0.50933262"
                           z3="6.94826"
                           zFract="0.83971691"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.19567"
                           xFract="0.70092842"
                           y3="5.78869"
                           yFract="0.65488597"
                           z3="0.19783"
                           zFract="0.02390832"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22946"
                           xFract="0.81788313"
                           y3="7.99171"
                           yFract="0.90411799"
                           z3="1.39374"
                           zFract="0.16843743"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1192"
                           xFract="0.69227722"
                           y3="5.68546"
                           yFract="0.64320735"
                           z3="2.52367"
                           zFract="0.30499267"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08256"
                           xFract="0.80126405"
                           y3="7.51713"
                           yFract="0.85042781"
                           z3="3.98279"
                           zFract="0.48133146"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8863"
                           xFract="0.66592878"
                           y3="5.80108"
                           yFract="0.65628767"
                           z3="5.6395"
                           zFract="0.68154956"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19288"
                           xFract="0.81374477"
                           y3="7.52231"
                           yFract="0.85101383"
                           z3="7.09954"
                           zFract="0.85799953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s12s16;;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;s20;s10s20s22s26;s22s27;s4s6s10s11s12s24s25s27s28;s25s29;s12s18;s19;s8s10s14s16s26s27s32;s23s33;s12s18s28s30s31s34;s23s31s35;;;s20s21s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s39s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15s32;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48s52;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33329"
                           xFract="0.03770576"
                           y3="8.73486"
                           yFract="0.98819202"
                           z3="0.10531"
                           zFract="0.01272701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60749"
                           xFract="0.18185853"
                           y3="1.46283"
                           yFract="0.16549286"
                           z3="1.36881"
                           zFract="0.16542457"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04007"
                           xFract="0.0045332"
                           y3="0.14585"
                           yFract="0.0165003"
                           z3="2.87031"
                           zFract="0.3468851"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54049"
                           xFract="0.17427869"
                           y3="1.35037"
                           yFract="0.15277003"
                           z3="4.2994"
                           zFract="0.51959467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61709"
                           xFract="0.97486847"
                           y3="8.61443"
                           yFract="0.97456753"
                           z3="5.62602"
                           zFract="0.67992046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75949"
                           xFract="0.19905459"
                           y3="1.32089"
                           yFract="0.1494349"
                           z3="6.83241"
                           zFract="0.82571611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21433"
                           xFract="0.02424758"
                           y3="2.65842"
                           yFract="0.30075232"
                           z3="8.06464"
                           zFract="0.9746346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37538"
                           xFract="0.15559946"
                           y3="4.42371"
                           yFract="0.50046308"
                           z3="1.22719"
                           zFract="0.14830939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19588"
                           xFract="0.02216029"
                           y3="2.73868"
                           yFract="0.30983229"
                           z3="2.78865"
                           zFract="0.33701626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.12513"
                           xFract="0.12728819"
                           y3="4.72471"
                           yFract="0.5345158"
                           z3="4.0958"
                           zFract="0.49498904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08897"
                           xFract="0.01006535"
                           y3="2.82771"
                           yFract="0.31990444"
                           z3="5.69321"
                           zFract="0.68804056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43456"
                           xFract="0.16229462"
                           y3="4.80242"
                           yFract="0.54330729"
                           z3="6.81495"
                           zFract="0.82360602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0089"
                           xFract="0.00100687"
                           y3="6.09892"
                           yFract="0.6899829"
                           z3="0.01422"
                           zFract="0.00171853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40112"
                           xFract="0.15851148"
                           y3="7.29579"
                           yFract="0.82538718"
                           z3="1.64615"
                           zFract="0.19894189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52689"
                           xFract="0.96466396"
                           y3="6.08672"
                           yFract="0.68860269"
                           z3="2.67086"
                           zFract="0.322781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41796"
                           xFract="0.16041662"
                           y3="7.28624"
                           yFract="0.82430677"
                           z3="3.98331"
                           zFract="0.4813943"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.44129"
                           xFract="0.95497986"
                           y3="6.23356"
                           yFract="0.70521499"
                           z3="5.47044"
                           zFract="0.66111818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5793"
                           xFract="0.17866934"
                           y3="7.41356"
                           yFract="0.83871073"
                           z3="6.59681"
                           zFract="0.79724318"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03863"
                           xFract="0.34376623"
                           y3="8.76074"
                           yFract="0.99111987"
                           z3="0.0099"
                           zFract="0.00119644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="3.9952"
                           xFract="0.45198489"
                           y3="1.79095"
                           yFract="0.20261372"
                           z3="1.5714"
                           zFract="0.18990814"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05687"
                           xFract="0.34582976"
                           y3="0.02147"
                           yFract="0.00242894"
                           z3="2.76313"
                           zFract="0.33393209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56539"
                           xFract="0.51649162"
                           y3="1.66293"
                           yFract="0.18813057"
                           z3="4.23411"
                           zFract="0.51170419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15222"
                           xFract="0.35661689"
                           y3="8.73204"
                           yFract="0.98787299"
                           z3="5.30554"
                           zFract="0.64118955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15511"
                           xFract="0.47007583"
                           y3="1.4712"
                           yFract="0.16643977"
                           z3="6.84169"
                           zFract="0.82683763"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67918"
                           xFract="0.30310094"
                           y3="3.1471"
                           yFract="0.35603766"
                           z3="8.22346"
                           zFract="0.99382845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3225"
                           xFract="0.48901299"
                           y3="4.39219"
                           yFract="0.49689716"
                           z3="1.14785"
                           zFract="0.13872093"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00388"
                           xFract="0.3398349"
                           y3="3.27907"
                           yFract="0.37096769"
                           z3="3.05339"
                           zFract="0.36901084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76004"
                           xFract="0.53851276"
                           y3="4.28995"
                           yFract="0.48533054"
                           z3="4.22366"
                           zFract="0.51044128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74401"
                           xFract="0.31043529"
                           y3="3.15421"
                           yFract="0.35684203"
                           z3="5.57618"
                           zFract="0.67389716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.58719"
                           xFract="0.51895789"
                           y3="4.2555"
                           yFract="0.48143315"
                           z3="6.96137"
                           zFract="0.84130129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78832"
                           xFract="0.31544817"
                           y3="6.07521"
                           yFract="0.68730054"
                           z3="8.16025"
                           zFract="0.98618934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.68023"
                           xFract="0.52948369"
                           y3="7.20192"
                           yFract="0.81476748"
                           z3="1.31572"
                           zFract="0.15900849"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77381"
                           xFract="0.31380662"
                           y3="5.92224"
                           yFract="0.66999475"
                           z3="2.67561"
                           zFract="0.32335505"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52296"
                           xFract="0.51169143"
                           y3="7.22116"
                           yFract="0.81694414"
                           z3="4.07083"
                           zFract="0.49197134"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.23183"
                           xFract="0.36562333"
                           y3="5.88519"
                           yFract="0.66580321"
                           z3="5.53035"
                           zFract="0.66835847"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5900"
                           xFract="0.51927579"
                           y3="7.37796"
                           yFract="0.83468323"
                           z3="6.97616"
                           zFract="0.84308871"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.45049"
                           xFract="0.61662473"
                           y3="0.0721"
                           yFract="0.00815682"
                           z3="0.08826"
                           zFract="0.01066647"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.61336"
                           xFract="0.8613145"
                           y3="1.35707"
                           yFract="0.15352802"
                           z3="1.2259"
                           zFract="0.14815349"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.51086"
                           xFract="0.62345451"
                           y3="0.11966"
                           yFract="0.01353737"
                           z3="2.61362"
                           zFract="0.31586338"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28548"
                           xFract="0.82422079"
                           y3="1.55521"
                           yFract="0.17594399"
                           z3="4.12575"
                           zFract="0.49860858"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85189"
                           xFract="0.66203591"
                           y3="8.67468"
                           yFract="0.98138374"
                           z3="5.40249"
                           zFract="0.65290623"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45963"
                           xFract="0.84392272"
                           y3="1.28262"
                           yFract="0.14510534"
                           z3="6.89069"
                           zFract="0.83275942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90026"
                           xFract="0.6675081"
                           y3="2.60526"
                           yFract="0.29473823"
                           z3="0.20771"
                           zFract="0.02510234"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63668"
                           xFract="0.86395274"
                           y3="4.01994"
                           yFract="0.45478378"
                           z3="1.32377"
                           zFract="0.15998136"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99263"
                           xFract="0.67795811"
                           y3="2.77694"
                           yFract="0.31416072"
                           z3="2.67728"
                           zFract="0.32355688"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29704"
                           xFract="0.82552859"
                           y3="4.08937"
                           yFract="0.46263853"
                           z3="4.14015"
                           zFract="0.50034886"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90984"
                           xFract="0.66859191"
                           y3="2.86993"
                           yFract="0.32468087"
                           z3="5.69817"
                           zFract="0.68863999"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44133"
                           xFract="0.84185241"
                           y3="4.51286"
                           yFract="0.51054879"
                           z3="6.94396"
                           zFract="0.83919725"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.20457"
                           xFract="0.7019353"
                           y3="5.7803"
                           yFract="0.65393679"
                           z3="0.20541"
                           zFract="0.02482438"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22693"
                           xFract="0.81759691"
                           y3="7.98764"
                           yFract="0.90365754"
                           z3="1.39315"
                           zFract="0.16836613"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10701"
                           xFract="0.69089814"
                           y3="5.67547"
                           yFract="0.64207717"
                           z3="2.52415"
                           zFract="0.30505068"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.09125"
                           xFract="0.80224716"
                           y3="7.52413"
                           yFract="0.85121974"
                           z3="3.9817"
                           zFract="0.48119973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87535"
                           xFract="0.66468999"
                           y3="5.7853"
                           yFract="0.65450245"
                           z3="5.64395"
                           zFract="0.68208735"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19085"
                           xFract="0.81351511"
                           y3="7.52978"
                           yFract="0.85185893"
                           z3="7.1052"
                           zFract="0.85868356"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s11;s1s8;s1s13;;s10s14;s5;s12s16;;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;s20;s10s20s22s26;s22s27;s4s6s11s12s24s25s27s28;s25s29;s12s18;s19;s8s10s14s16s26s27s32;s23s33;s12s18s28s30s31s34;s23s31s35;;;s20s21s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s26s32s44;s15s32;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33528"
                           xFract="0.03793089"
                           y3="8.73983"
                           yFract="0.98875428"
                           z3="0.10562"
                           zFract="0.01276448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62745"
                           xFract="0.18411664"
                           y3="1.47035"
                           yFract="0.16634361"
                           z3="1.36445"
                           zFract="0.16489765"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04273"
                           xFract="0.00483413"
                           y3="0.16009"
                           yFract="0.0181113"
                           z3="2.85851"
                           zFract="0.34545903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55057"
                           xFract="0.17541906"
                           y3="1.36291"
                           yFract="0.15418871"
                           z3="4.28201"
                           zFract="0.51749304"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62999"
                           xFract="0.97632787"
                           y3="8.61674"
                           yFract="0.97482887"
                           z3="5.62374"
                           zFract="0.67964492"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76642"
                           xFract="0.19983859"
                           y3="1.3198"
                           yFract="0.14931159"
                           z3="6.82834"
                           zFract="0.82522424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21414"
                           xFract="0.02422608"
                           y3="2.67237"
                           yFract="0.30233051"
                           z3="8.06593"
                           zFract="0.9747905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36492"
                           xFract="0.1544161"
                           y3="4.40915"
                           yFract="0.49881588"
                           z3="1.21886"
                           zFract="0.14730269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18559"
                           xFract="0.02099616"
                           y3="2.72291"
                           yFract="0.3080482"
                           z3="2.79601"
                           zFract="0.33790573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.12816"
                           xFract="0.12763098"
                           y3="4.72206"
                           yFract="0.534216"
                           z3="4.1006"
                           zFract="0.49556913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08888"
                           xFract="0.01005517"
                           y3="2.82574"
                           yFract="0.31968157"
                           z3="5.70327"
                           zFract="0.68925634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42642"
                           xFract="0.16137372"
                           y3="4.80997"
                           yFract="0.54416144"
                           z3="6.80443"
                           zFract="0.82233465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83703"
                           xFract="0.99975071"
                           y3="6.10308"
                           yFract="0.69045353"
                           z3="0.00769"
                           zFract="0.00092936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40023"
                           xFract="0.15841079"
                           y3="7.27895"
                           yFract="0.82348204"
                           z3="1.64693"
                           zFract="0.19903616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53031"
                           xFract="0.96505087"
                           y3="6.07594"
                           yFract="0.68738313"
                           z3="2.6727"
                           zFract="0.32300337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41327"
                           xFract="0.15988604"
                           y3="7.29881"
                           yFract="0.82572884"
                           z3="3.97655"
                           zFract="0.48057734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.45203"
                           xFract="0.9561949"
                           y3="6.24151"
                           yFract="0.70611439"
                           z3="5.47341"
                           zFract="0.66147711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57121"
                           xFract="0.1777541"
                           y3="7.40304"
                           yFract="0.83752058"
                           z3="6.60686"
                           zFract="0.79845776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03992"
                           xFract="0.34391217"
                           y3="8.76087"
                           yFract="0.99113458"
                           z3="0.01638"
                           zFract="0.00197957"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.00554"
                           xFract="0.45315468"
                           y3="1.79594"
                           yFract="0.20317825"
                           z3="1.57195"
                           zFract="0.18997461"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06791"
                           xFract="0.34707874"
                           y3="0.00289"
                           yFract="0.00032695"
                           z3="2.75997"
                           zFract="0.3335502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56454"
                           xFract="0.51639545"
                           y3="1.67296"
                           yFract="0.18926528"
                           z3="4.23945"
                           zFract="0.51234955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15459"
                           xFract="0.35688502"
                           y3="8.72826"
                           yFract="0.98744535"
                           z3="5.29473"
                           zFract="0.63988313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15849"
                           xFract="0.47045821"
                           y3="1.45193"
                           yFract="0.16425972"
                           z3="6.84481"
                           zFract="0.82721469"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67743"
                           xFract="0.30290296"
                           y3="3.14221"
                           yFract="0.35548444"
                           z3="8.22345"
                           zFract="0.99382724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33345"
                           xFract="0.49025178"
                           y3="4.38726"
                           yFract="0.49633942"
                           z3="1.14133"
                           zFract="0.13793297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00607"
                           xFract="0.34008266"
                           y3="3.28375"
                           yFract="0.37149714"
                           z3="3.05646"
                           zFract="0.36938185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76728"
                           xFract="0.53933183"
                           y3="4.29607"
                           yFract="0.48602291"
                           z3="4.22577"
                           zFract="0.51069628"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75462"
                           xFract="0.31163562"
                           y3="3.14603"
                           yFract="0.35591661"
                           z3="5.58355"
                           zFract="0.67478784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.57565"
                           xFract="0.51765235"
                           y3="4.25595"
                           yFract="0.48148406"
                           z3="6.96632"
                           zFract="0.84189952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78262"
                           xFract="0.31480331"
                           y3="6.09674"
                           yFract="0.68973628"
                           z3="8.15642"
                           zFract="0.98572647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.69425"
                           xFract="0.5310698"
                           y3="7.21535"
                           yFract="0.81628684"
                           z3="1.30487"
                           zFract="0.15769724"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78516"
                           xFract="0.31509067"
                           y3="5.93506"
                           yFract="0.6714451"
                           z3="2.65903"
                           zFract="0.32135131"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52529"
                           xFract="0.51195502"
                           y3="7.21889"
                           yFract="0.81668733"
                           z3="4.08076"
                           zFract="0.49317141"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22924"
                           xFract="0.36533032"
                           y3="5.88647"
                           yFract="0.66594801"
                           z3="5.52955"
                           zFract="0.66826179"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58846"
                           xFract="0.51910157"
                           y3="7.37227"
                           yFract="0.83403951"
                           z3="6.99125"
                           zFract="0.84491238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.44686"
                           xFract="0.61621406"
                           y3="0.06734"
                           yFract="0.00761831"
                           z3="0.10948"
                           zFract="0.01323097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.60676"
                           xFract="0.86056783"
                           y3="1.3689"
                           yFract="0.15486637"
                           z3="1.22329"
                           zFract="0.14783806"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.49921"
                           xFract="0.62213652"
                           y3="0.10782"
                           yFract="0.01219789"
                           z3="2.58978"
                           zFract="0.31298225"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28468"
                           xFract="0.82413028"
                           y3="1.54899"
                           yFract="0.17524031"
                           z3="4.13354"
                           zFract="0.49955002"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8547"
                           xFract="0.66235381"
                           y3="8.66661"
                           yFract="0.98047076"
                           z3="5.42422"
                           zFract="0.65553236"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45679"
                           xFract="0.84360143"
                           y3="1.29375"
                           yFract="0.1463645"
                           z3="6.90094"
                           zFract="0.83399816"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88415"
                           xFract="0.66568555"
                           y3="2.60483"
                           yFract="0.29468958"
                           z3="0.19815"
                           zFract="0.02394699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61475"
                           xFract="0.86147176"
                           y3="4.01473"
                           yFract="0.45419436"
                           z3="1.31959"
                           zFract="0.15947619"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98591"
                           xFract="0.67719786"
                           y3="2.77863"
                           yFract="0.31435192"
                           z3="2.67282"
                           zFract="0.32301787"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29531"
                           xFract="0.82533288"
                           y3="4.08808"
                           yFract="0.46249259"
                           z3="4.14624"
                           zFract="0.50108485"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90719"
                           xFract="0.66829211"
                           y3="2.87955"
                           yFract="0.3257692"
                           z3="5.69164"
                           zFract="0.68785082"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44128"
                           xFract="0.84184675"
                           y3="4.52194"
                           yFract="0.51157603"
                           z3="6.93972"
                           zFract="0.83868483"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.2131"
                           xFract="0.70290031"
                           y3="5.77197"
                           yFract="0.6529944"
                           z3="0.21189"
                           zFract="0.02560751"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22492"
                           xFract="0.81736952"
                           y3="7.98016"
                           yFract="0.90281131"
                           z3="1.3924"
                           zFract="0.16827549"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09468"
                           xFract="0.68950322"
                           y3="5.66536"
                           yFract="0.6409334"
                           z3="2.52607"
                           zFract="0.30528272"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.10038"
                           xFract="0.80328006"
                           y3="7.53033"
                           yFract="0.85192115"
                           z3="3.9792"
                           zFract="0.4808976"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8655"
                           xFract="0.66357564"
                           y3="5.77083"
                           yFract="0.65286543"
                           z3="5.64793"
                           zFract="0.68256835"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1884"
                           xFract="0.81323794"
                           y3="7.53697"
                           yFract="0.85267235"
                           z3="7.11155"
                           zFract="0.85945097"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7;s11;;s1;s13;s10s14;s5;s12s16;;s2;s2s4s20;s21;s16s18;s6s22;s6s7s12s24;s20;s10s20s22s26;s22s27;s4s6s11s12s24s25s27s28;s25s29;s12s18;s19;s8s10s14s16s26s32;s23s33;s12s18s28s30s31s34;s23s31s35;s20;;s20s21s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s13s26s32s44;s15s32;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33695"
                           xFract="0.03811982"
                           y3="8.74458"
                           yFract="0.98929166"
                           z3="0.10461"
                           zFract="0.01264241"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64705"
                           xFract="0.18633403"
                           y3="1.47769"
                           yFract="0.167174"
                           z3="1.3608"
                           zFract="0.16445654"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04551"
                           xFract="0.00514864"
                           y3="0.17354"
                           yFract="0.01963292"
                           z3="2.84708"
                           zFract="0.34407769"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56072"
                           xFract="0.17656735"
                           y3="1.37548"
                           yFract="0.15561078"
                           z3="4.26491"
                           zFract="0.51542646"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64385"
                           xFract="0.97789588"
                           y3="8.6204"
                           yFract="0.97524293"
                           z3="5.61981"
                           zFract="0.67916997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77201"
                           xFract="0.200471"
                           y3="1.31791"
                           yFract="0.14909777"
                           z3="6.82385"
                           zFract="0.82468161"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21371"
                           xFract="0.02417744"
                           y3="2.68724"
                           yFract="0.30401279"
                           z3="8.06767"
                           zFract="0.97500078"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35366"
                           xFract="0.15314224"
                           y3="4.39597"
                           yFract="0.4973248"
                           z3="1.21237"
                           zFract="0.14651835"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17548"
                           xFract="0.0198524"
                           y3="2.70821"
                           yFract="0.30638516"
                           z3="2.80376"
                           zFract="0.33884234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13147"
                           xFract="0.12800544"
                           y3="4.71884"
                           yFract="0.53385172"
                           z3="4.10595"
                           zFract="0.49621569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08887"
                           xFract="0.01005404"
                           y3="2.82441"
                           yFract="0.3195311"
                           z3="5.71181"
                           zFract="0.69028843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41704"
                           xFract="0.16031254"
                           y3="4.81636"
                           yFract="0.54488435"
                           z3="6.79328"
                           zFract="0.82098714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82566"
                           xFract="0.9984644"
                           y3="6.1074"
                           yFract="0.69094226"
                           z3="0.00152"
                           zFract="0.0001837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39915"
                           xFract="0.15828861"
                           y3="7.26418"
                           yFract="0.82181108"
                           z3="1.64533"
                           zFract="0.19884279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53311"
                           xFract="0.96536764"
                           y3="6.06434"
                           yFract="0.6860708"
                           z3="2.67433"
                           zFract="0.32320036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40867"
                           xFract="0.15936563"
                           y3="7.31171"
                           yFract="0.82718824"
                           z3="3.97221"
                           zFract="0.48005284"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.46311"
                           xFract="0.9574484"
                           y3="6.24782"
                           yFract="0.70682826"
                           z3="5.47616"
                           zFract="0.66180946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56316"
                           xFract="0.17684339"
                           y3="7.39277"
                           yFract="0.83635872"
                           z3="6.61695"
                           zFract="0.79967716"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04027"
                           xFract="0.34395177"
                           y3="8.75999"
                           yFract="0.99103503"
                           z3="0.02381"
                           zFract="0.00287751"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.01667"
                           xFract="0.45441384"
                           y3="1.80078"
                           yFract="0.20372581"
                           z3="1.57129"
                           zFract="0.18989485"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07816"
                           xFract="0.34823834"
                           y3="8.8229"
                           yFract="0.99815216"
                           z3="2.75723"
                           zFract="0.33321906"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56224"
                           xFract="0.51613525"
                           y3="1.68218"
                           yFract="0.19030836"
                           z3="4.24456"
                           zFract="0.51296711"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15689"
                           xFract="0.35714522"
                           y3="8.72415"
                           yFract="0.98698038"
                           z3="5.28448"
                           zFract="0.63864438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1631"
                           xFract="0.47097975"
                           y3="1.43401"
                           yFract="0.16223239"
                           z3="6.84773"
                           zFract="0.82756758"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67709"
                           xFract="0.3028645"
                           y3="3.13652"
                           yFract="0.35484072"
                           z3="8.2219"
                           zFract="0.99363992"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34445"
                           xFract="0.49149624"
                           y3="4.3829"
                           yFract="0.49584616"
                           z3="1.13607"
                           zFract="0.13729728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00652"
                           xFract="0.34013356"
                           y3="3.28852"
                           yFract="0.37203678"
                           z3="3.05924"
                           zFract="0.36971782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.77335"
                           xFract="0.54001854"
                           y3="4.3028"
                           yFract="0.48678429"
                           z3="4.2271"
                           zFract="0.51085702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76543"
                           xFract="0.31285858"
                           y3="3.13848"
                           yFract="0.35506246"
                           z3="5.59019"
                           zFract="0.6755903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56339"
                           xFract="0.51626535"
                           y3="4.25698"
                           yFract="0.48160058"
                           z3="6.97205"
                           zFract="0.842592"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77833"
                           xFract="0.31431798"
                           y3="6.1177"
                           yFract="0.69210752"
                           z3="8.15405"
                           zFract="0.98544005"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.70552"
                           xFract="0.5323448"
                           y3="7.22639"
                           yFract="0.81753582"
                           z3="1.2952"
                           zFract="0.15652859"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79919"
                           xFract="0.31667791"
                           y3="5.94547"
                           yFract="0.6726228"
                           z3="2.64342"
                           zFract="0.3194648"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52789"
                           xFract="0.51224917"
                           y3="7.21578"
                           yFract="0.81633549"
                           z3="4.08912"
                           zFract="0.49418174"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22608"
                           xFract="0.36497282"
                           y3="5.88705"
                           yFract="0.66601363"
                           z3="5.52843"
                           zFract="0.66812643"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58608"
                           xFract="0.51883232"
                           y3="7.36518"
                           yFract="0.83323741"
                           z3="7.00529"
                           zFract="0.84660915"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.44533"
                           xFract="0.61604097"
                           y3="0.0661"
                           yFract="0.00747802"
                           z3="0.12971"
                           zFract="0.01567582"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59986"
                           xFract="0.85978722"
                           y3="1.38183"
                           yFract="0.15632917"
                           z3="1.2212"
                           zFract="0.14758548"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.48856"
                           xFract="0.62093167"
                           y3="0.09779"
                           yFract="0.01106318"
                           z3="2.56782"
                           zFract="0.31032832"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28445"
                           xFract="0.82410426"
                           y3="1.54159"
                           yFract="0.17440313"
                           z3="4.14207"
                           zFract="0.5005809"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85677"
                           xFract="0.66258799"
                           y3="8.66099"
                           yFract="0.97983496"
                           z3="5.44679"
                           zFract="0.65826001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45261"
                           xFract="0.84312854"
                           y3="1.30481"
                           yFract="0.14761574"
                           z3="6.9117"
                           zFract="0.83529853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86793"
                           xFract="0.66385055"
                           y3="2.60521"
                           yFract="0.29473257"
                           z3="0.18728"
                           zFract="0.02263332"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59328"
                           xFract="0.85904281"
                           y3="4.01044"
                           yFract="0.45370902"
                           z3="1.31521"
                           zFract="0.15894686"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9786"
                           xFract="0.67637086"
                           y3="2.78091"
                           yFract="0.31460986"
                           z3="2.66715"
                           zFract="0.32233264"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2950"
                           xFract="0.8252978"
                           y3="4.08828"
                           yFract="0.46251522"
                           z3="4.15244"
                           zFract="0.50183414"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90603"
                           xFract="0.66816088"
                           y3="2.88822"
                           yFract="0.32675005"
                           z3="5.68643"
                           zFract="0.68722118"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44201"
                           xFract="0.84192934"
                           y3="4.52931"
                           yFract="0.51240981"
                           z3="6.93552"
                           zFract="0.83817725"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.22121"
                           xFract="0.70381781"
                           y3="5.76379"
                           yFract="0.65206898"
                           z3="0.21723"
                           zFract="0.02625286"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22364"
                           xFract="0.81722471"
                           y3="7.96948"
                           yFract="0.90160306"
                           z3="1.39151"
                           zFract="0.16816793"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08229"
                           xFract="0.68810152"
                           y3="5.65522"
                           yFract="0.63978624"
                           z3="2.52945"
                           zFract="0.3056912"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.10983"
                           xFract="0.80434916"
                           y3="7.53581"
                           yFract="0.85254112"
                           z3="3.97536"
                           zFract="0.48043352"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85686"
                           xFract="0.66259818"
                           y3="5.75788"
                           yFract="0.65140037"
                           z3="5.65153"
                           zFract="0.68300342"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1856"
                           xFract="0.81292117"
                           y3="7.54385"
                           yFract="0.8534507"
                           z3="7.11852"
                           zFract="0.86029332"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7;s11;;s1;s13;s10s14;s5;s12s16;;s2;s14s16;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19;s8s10s14s16s26s32;s21s23s33;s12s18s28s30s31s34;s23s31s35;s20;;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s17s47;s13s26s32s44;s15s32;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48;s5s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.3383"
                           xFract="0.03827255"
                           y3="8.74916"
                           yFract="0.98980981"
                           z3="0.1024"
                           zFract="0.01237533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66611"
                           xFract="0.18849033"
                           y3="1.48483"
                           yFract="0.16798176"
                           z3="1.35792"
                           zFract="0.16410848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04842"
                           xFract="0.00547785"
                           y3="0.18612"
                           yFract="0.02105612"
                           z3="2.83597"
                           zFract="0.34273501"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57102"
                           xFract="0.17773261"
                           y3="1.3880"
                           yFract="0.15702719"
                           z3="4.24822"
                           zFract="0.51340943"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65848"
                           xFract="0.979551"
                           y3="8.62548"
                           yFract="0.97581764"
                           z3="5.61439"
                           zFract="0.67851494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7762"
                           xFract="0.20094503"
                           y3="1.31523"
                           yFract="0.14879458"
                           z3="6.81897"
                           zFract="0.82409185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21307"
                           xFract="0.02410503"
                           y3="2.70288"
                           yFract="0.30578217"
                           z3="8.06986"
                           zFract="0.97526545"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34167"
                           xFract="0.15178579"
                           y3="4.38426"
                           yFract="0.49600002"
                           z3="1.20772"
                           zFract="0.14595638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16551"
                           xFract="0.01872447"
                           y3="2.69471"
                           yFract="0.30485788"
                           z3="2.81176"
                           zFract="0.33980916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.1351"
                           xFract="0.12841611"
                           y3="4.71509"
                           yFract="0.53342747"
                           z3="4.11177"
                           zFract="0.49691906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08898"
                           xFract="0.01006648"
                           y3="2.8237"
                           yFract="0.31945078"
                           z3="5.71875"
                           zFract="0.69112715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40656"
                           xFract="0.15912692"
                           y3="4.8216"
                           yFract="0.54547716"
                           z3="6.78163"
                           zFract="0.81957921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8141"
                           xFract="0.9971566"
                           y3="6.11181"
                           yFract="0.69144118"
                           z3="8.2703"
                           zFract="0.99948919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39768"
                           xFract="0.15812231"
                           y3="7.2516"
                           yFract="0.82038788"
                           z3="1.6413"
                           zFract="0.19835576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53524"
                           xFract="0.96560861"
                           y3="6.05192"
                           yFract="0.6846657"
                           z3="2.67577"
                           zFract="0.32337439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40422"
                           xFract="0.15886219"
                           y3="7.32484"
                           yFract="0.82867366"
                           z3="3.97019"
                           zFract="0.47980871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.47439"
                           xFract="0.95872453"
                           y3="6.25254"
                           yFract="0.70736224"
                           z3="5.47868"
                           zFract="0.66211401"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55519"
                           xFract="0.17594173"
                           y3="7.38293"
                           yFract="0.8352455"
                           z3="6.62693"
                           zFract="0.80088327"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03965"
                           xFract="0.34388163"
                           y3="8.7581"
                           yFract="0.99082121"
                           z3="0.03213"
                           zFract="0.003883"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.02842"
                           xFract="0.45574314"
                           y3="1.80541"
                           yFract="0.20424961"
                           z3="1.56953"
                           zFract="0.18968215"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08754"
                           xFract="0.34929952"
                           y3="8.80316"
                           yFract="0.99591893"
                           z3="2.75482"
                           zFract="0.3329278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55859"
                           xFract="0.51572232"
                           y3="1.69047"
                           yFract="0.19124622"
                           z3="4.24934"
                           zFract="0.51354478"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15902"
                           xFract="0.35738619"
                           y3="8.71973"
                           yFract="0.98648033"
                           z3="5.27486"
                           zFract="0.63748178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16894"
                           xFract="0.47164044"
                           y3="1.41744"
                           yFract="0.1603578"
                           z3="6.85038"
                           zFract="0.82788784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.67817"
                           xFract="0.30298668"
                           y3="3.13015"
                           yFract="0.35412007"
                           z3="8.21878"
                           zFract="0.99326286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35537"
                           xFract="0.49273164"
                           y3="4.37914"
                           yFract="0.49542079"
                           z3="1.13207"
                           zFract="0.13681387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00531"
                           xFract="0.33999668"
                           y3="3.29341"
                           yFract="0.37259"
                           z3="3.06168"
                           zFract="0.37001271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7781"
                           xFract="0.54055592"
                           y3="4.31005"
                           yFract="0.4876045"
                           z3="4.22755"
                           zFract="0.5109114"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77641"
                           xFract="0.31410076"
                           y3="3.1316"
                           yFract="0.35428411"
                           z3="5.5961"
                           zFract="0.67630454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55048"
                           xFract="0.51480482"
                           y3="4.25858"
                           yFract="0.48178159"
                           z3="6.97849"
                           zFract="0.84337029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77538"
                           xFract="0.31398424"
                           y3="6.13779"
                           yFract="0.69438034"
                           z3="8.15319"
                           zFract="0.98533612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71393"
                           xFract="0.53329624"
                           y3="7.23448"
                           yFract="0.81845106"
                           z3="1.28681"
                           zFract="0.15551464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81584"
                           xFract="0.31856156"
                           y3="5.95341"
                           yFract="0.67352107"
                           z3="2.62891"
                           zFract="0.31771122"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53088"
                           xFract="0.51258743"
                           y3="7.21189"
                           yFract="0.81589541"
                           z3="4.09591"
                           zFract="0.49500233"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.22235"
                           xFract="0.36455084"
                           y3="5.88696"
                           yFract="0.66600345"
                           z3="5.5270"
                           zFract="0.66795361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58296"
                           xFract="0.51847935"
                           y3="7.35679"
                           yFract="0.83228823"
                           z3="7.01823"
                           zFract="0.84817299"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.44597"
                           xFract="0.61611338"
                           y3="0.06862"
                           yFract="0.00776312"
                           z3="0.14854"
                           zFract="0.01795148"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.59263"
                           xFract="0.85896928"
                           y3="1.3956"
                           yFract="0.15788699"
                           z3="1.21959"
                           zFract="0.14739091"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.47905"
                           xFract="0.61985578"
                           y3="0.08978"
                           yFract="0.01015699"
                           z3="2.54814"
                           zFract="0.30794994"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28466"
                           xFract="0.82412802"
                           y3="1.53309"
                           yFract="0.17344151"
                           z3="4.15128"
                           zFract="0.50169395"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85816"
                           xFract="0.66274525"
                           y3="8.6577"
                           yFract="0.97946276"
                           z3="5.46995"
                           zFract="0.66105896"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44718"
                           xFract="0.84251423"
                           y3="1.31567"
                           yFract="0.14884435"
                           z3="6.92283"
                           zFract="0.83664363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85168"
                           xFract="0.66201215"
                           y3="2.60634"
                           yFract="0.29486041"
                           z3="0.17513"
                           zFract="0.02116496"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.57244"
                           xFract="0.85668514"
                           y3="4.00703"
                           yFract="0.45332324"
                           z3="1.31069"
                           zFract="0.1584006"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97082"
                           xFract="0.6754907"
                           y3="2.78371"
                           yFract="0.31492663"
                           z3="2.66046"
                           zFract="0.32152413"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29612"
                           xFract="0.82542451"
                           y3="4.08991"
                           yFract="0.46269962"
                           z3="4.1587"
                           zFract="0.50259068"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90633"
                           xFract="0.66819482"
                           y3="2.89592"
                           yFract="0.32762117"
                           z3="5.68268"
                           zFract="0.68676798"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44353"
                           xFract="0.8421013"
                           y3="4.53495"
                           yFract="0.51304788"
                           z3="6.93133"
                           zFract="0.83767087"/>
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                           id="a49"
                           x3="6.22887"
                           xFract="0.7046844"
                           y3="5.75585"
                           yFract="0.65117072"
                           z3="0.22143"
                           zFract="0.02676044"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22327"
                           xFract="0.81718285"
                           y3="7.95585"
                           yFract="0.90006107"
                           z3="1.39052"
                           zFract="0.16804828"/>
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                           id="a51"
                           x3="6.06989"
                           xFract="0.68669868"
                           y3="5.64515"
                           yFract="0.638647"
                           z3="2.53427"
                           zFract="0.30627371"/>
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                           id="a52"
                           x3="7.11947"
                           xFract="0.80543975"
                           y3="7.54067"
                           yFract="0.85309094"
                           z3="3.97029"
                           zFract="0.4798208"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84949"
                           xFract="0.66176439"
                           y3="5.74658"
                           yFract="0.65012198"
                           z3="5.65482"
                           zFract="0.68340102"/>
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                           id="a54"
                           x3="7.18255"
                           xFract="0.81257611"
                           y3="7.55044"
                           yFract="0.85419624"
                           z3="7.12601"
                           zFract="0.8611985"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7;s10s11;;s1;;s10s14;s5;s12s16;;s2;s14s16;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19;s8s10s14s16s26s32;s21s23s33;s12s18s28s30s31s34;s23s31s35;s20;;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s44s46s49;s5s15s17s34s41s50s51;s17s28s30s34s35s36s46s48;s5s13s17s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33933"
                           xFract="0.03838908"
                           y3="8.75364"
                           yFract="0.99031664"
                           z3="0.09913"
                           zFract="0.01198014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68448"
                           xFract="0.19056856"
                           y3="1.49175"
                           yFract="0.16876463"
                           z3="1.35586"
                           zFract="0.16385952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05145"
                           xFract="0.00582064"
                           y3="0.19776"
                           yFract="0.02237298"
                           z3="2.82512"
                           zFract="0.34142376"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58153"
                           xFract="0.17892162"
                           y3="1.40042"
                           yFract="0.15843229"
                           z3="4.23199"
                           zFract="0.51144799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67371"
                           xFract="0.981274"
                           y3="8.63204"
                           yFract="0.97655979"
                           z3="5.60768"
                           zFract="0.67770402"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77898"
                           xFract="0.20125953"
                           y3="1.31175"
                           yFract="0.14840088"
                           z3="6.81375"
                           zFract="0.823461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21227"
                           xFract="0.02401453"
                           y3="2.71914"
                           yFract="0.3076217"
                           z3="8.07249"
                           zFract="0.97558329"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32904"
                           xFract="0.15035693"
                           y3="4.3741"
                           yFract="0.4948506"
                           z3="1.20491"
                           zFract="0.14561679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15567"
                           xFract="0.01761126"
                           y3="2.68259"
                           yFract="0.30348672"
                           z3="2.81988"
                           zFract="0.34079049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13909"
                           xFract="0.12886751"
                           y3="4.71086"
                           yFract="0.53294893"
                           z3="4.11801"
                           zFract="0.49767318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08922"
                           xFract="0.01009364"
                           y3="2.82354"
                           yFract="0.31943267"
                           z3="5.72407"
                           zFract="0.69177008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39516"
                           xFract="0.15783722"
                           y3="4.82568"
                           yFract="0.54593874"
                           z3="6.76961"
                           zFract="0.81812655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80242"
                           xFract="0.99583522"
                           y3="6.11626"
                           yFract="0.69194461"
                           z3="8.26504"
                           zFract="0.99885351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39568"
                           xFract="0.15789604"
                           y3="7.24126"
                           yFract="0.81921809"
                           z3="1.6349"
                           zFract="0.1975823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53665"
                           xFract="0.96576813"
                           y3="6.03869"
                           yFract="0.68316896"
                           z3="2.67703"
                           zFract="0.32352666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39994"
                           xFract="0.15837799"
                           y3="7.33805"
                           yFract="0.83016814"
                           z3="3.97034"
                           zFract="0.47982684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.48576"
                           xFract="0.96001084"
                           y3="6.25573"
                           yFract="0.70772313"
                           z3="5.48094"
                           zFract="0.66238713"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54732"
                           xFract="0.17505138"
                           y3="7.37367"
                           yFract="0.8341979"
                           z3="6.63668"
                           zFract="0.80206159"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03806"
                           xFract="0.34370175"
                           y3="8.75526"
                           yFract="0.99049991"
                           z3="0.04131"
                           zFract="0.00499243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.0406"
                           xFract="0.45712108"
                           y3="1.80978"
                           yFract="0.204744"
                           z3="1.56681"
                           zFract="0.18935343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09602"
                           xFract="0.35025888"
                           y3="8.78306"
                           yFract="0.99364498"
                           z3="2.75266"
                           zFract="0.33266676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55365"
                           xFract="0.51516345"
                           y3="1.69773"
                           yFract="0.19206756"
                           z3="4.25375"
                           zFract="0.51407774"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16089"
                           xFract="0.35759775"
                           y3="8.71503"
                           yFract="0.98594861"
                           z3="5.26594"
                           zFract="0.63640377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17599"
                           xFract="0.47243802"
                           y3="1.40222"
                           yFract="0.15863593"
                           z3="6.85273"
                           zFract="0.82817184"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.68069"
                           xFract="0.30327177"
                           y3="3.12322"
                           yFract="0.35333607"
                           z3="8.21413"
                           zFract="0.99270089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3661"
                           xFract="0.49394554"
                           y3="4.37597"
                           yFract="0.49506216"
                           z3="1.12932"
                           zFract="0.13648152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00253"
                           xFract="0.33968217"
                           y3="3.29842"
                           yFract="0.37315679"
                           z3="3.06374"
                           zFract="0.37026166"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78143"
                           xFract="0.54093265"
                           y3="4.31771"
                           yFract="0.48847109"
                           z3="4.22705"
                           zFract="0.51085097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78752"
                           xFract="0.31535766"
                           y3="3.12543"
                           yFract="0.35358609"
                           z3="5.60127"
                           zFract="0.67692935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53698"
                           xFract="0.51327754"
                           y3="4.26074"
                           yFract="0.48202596"
                           z3="6.98553"
                           zFract="0.8442211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7737"
                           xFract="0.31379418"
                           y3="6.15678"
                           yFract="0.69652872"
                           z3="8.15385"
                           zFract="0.98541588"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71936"
                           xFract="0.53391055"
                           y3="7.23914"
                           yFract="0.81897825"
                           z3="1.27971"
                           zFract="0.15465658"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8350"
                           xFract="0.32072917"
                           y3="5.95889"
                           yFract="0.67414103"
                           z3="2.61562"
                           zFract="0.31610509"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53436"
                           xFract="0.51298113"
                           y3="7.20725"
                           yFract="0.81537047"
                           z3="4.10115"
                           zFract="0.4956356"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.21804"
                           xFract="0.36406324"
                           y3="5.88623"
                           yFract="0.66592086"
                           z3="5.52528"
                           zFract="0.66774575"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57919"
                           xFract="0.51805284"
                           y3="7.34719"
                           yFract="0.83120216"
                           z3="7.03007"
                           zFract="0.84960388"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.4488"
                           xFract="0.61643354"
                           y3="0.07501"
                           yFract="0.00848603"
                           z3="0.16557"
                           zFract="0.0200096"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.58504"
                           xFract="0.8581106"
                           y3="1.40996"
                           yFract="0.15951157"
                           z3="1.21843"
                           zFract="0.14725072"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.47081"
                           xFract="0.61892358"
                           y3="0.08394"
                           yFract="0.0094963"
                           z3="2.53111"
                           zFract="0.30589182"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28517"
                           xFract="0.82418572"
                           y3="1.52358"
                           yFract="0.17236562"
                           z3="4.16109"
                           zFract="0.50287952"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8589"
                           xFract="0.66282897"
                           y3="8.65663"
                           yFract="0.9793417"
                           z3="5.49347"
                           zFract="0.66390142"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44062"
                           xFract="0.84177208"
                           y3="1.32621"
                           yFract="0.15003677"
                           z3="6.93422"
                           zFract="0.83802014"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8355"
                           xFract="0.66018168"
                           y3="2.60822"
                           yFract="0.2950731"
                           z3="0.16169"
                           zFract="0.01954069"/>
                     <atom elementType="Cu"
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                           x3="7.55233"
                           xFract="0.85441006"
                           y3="4.00443"
                           yFract="0.4530291"
                           z3="1.30609"
                           zFract="0.15784468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96271"
                           xFract="0.6745732"
                           y3="2.78699"
                           yFract="0.3152977"
                           z3="2.6530"
                           zFract="0.32062257"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29867"
                           xFract="0.825713"
                           y3="4.09289"
                           yFract="0.46303676"
                           z3="4.16493"
                           zFract="0.50334359"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90801"
                           xFract="0.66838488"
                           y3="2.90267"
                           yFract="0.32838481"
                           z3="5.68046"
                           zFract="0.68649969"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44586"
                           xFract="0.8423649"
                           y3="4.53884"
                           yFract="0.51348796"
                           z3="6.92711"
                           zFract="0.83716088"/>
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                           id="a49"
                           x3="6.23601"
                           xFract="0.70549217"
                           y3="5.74824"
                           yFract="0.65030978"
                           z3="0.22451"
                           zFract="0.02713267"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22394"
                           xFract="0.81725865"
                           y3="7.93953"
                           yFract="0.89821476"
                           z3="1.38946"
                           zFract="0.16792018"/>
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                           id="a51"
                           x3="6.05755"
                           xFract="0.68530263"
                           y3="5.63525"
                           yFract="0.637527"
                           z3="2.54051"
                           zFract="0.30702783"/>
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                           id="a52"
                           x3="7.12918"
                           xFract="0.80653826"
                           y3="7.54501"
                           yFract="0.85358193"
                           z3="3.96415"
                           zFract="0.47907876"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84344"
                           xFract="0.66107995"
                           y3="5.73704"
                           yFract="0.6490427"
                           z3="5.65788"
                           zFract="0.68377083"/>
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                           id="a54"
                           x3="7.17934"
                           xFract="0.81221296"
                           y3="7.55675"
                           yFract="0.8549101"
                           z3="7.13395"
                           zFract="0.86215808"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7;s10s11;;s1;;s10s14;s5;s12s16;;s2;s14s16;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s8s10s14s16s26s32;s21s23s33;s12s18s28s30s31s34;s23s31s35;s20;;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.34003"
                           xFract="0.03846827"
                           y3="8.75808"
                           yFract="0.99081894"
                           z3="0.09491"
                           zFract="0.01147014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70202"
                           xFract="0.19255289"
                           y3="1.49845"
                           yFract="0.16952262"
                           z3="1.35467"
                           zFract="0.16371571"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0546"
                           xFract="0.00617701"
                           y3="0.20839"
                           yFract="0.02357557"
                           z3="2.81449"
                           zFract="0.34013909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59233"
                           xFract="0.18014345"
                           y3="1.41268"
                           yFract="0.15981929"
                           z3="4.21631"
                           zFract="0.50955301"/>
                     <atom elementType="Cu"
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                           x3="8.68936"
                           xFract="0.98304451"
                           y3="8.64011"
                           yFract="0.97747276"
                           z3="5.59984"
                           zFract="0.67675653"/>
                     <atom elementType="Cu"
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                           x3="1.78037"
                           xFract="0.20141679"
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                           yFract="0.1479178"
                           z3="6.80822"
                           zFract="0.82279268"/>
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                           yFract="0.30951326"
                           z3="8.0755"
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                           yFract="0.4938788"
                           z3="1.20392"
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                           y3="2.67196"
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                           xFract="0.1293619"
                           y3="4.70619"
                           yFract="0.5324206"
                           z3="4.12461"
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                           xFract="0.01013776"
                           y3="2.82389"
                           yFract="0.31947227"
                           z3="5.72773"
                           zFract="0.6922124"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.156457"
                           y3="4.82862"
                           yFract="0.54627135"
                           z3="6.75737"
                           zFract="0.81664732"/>
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                           xFract="0.99450931"
                           y3="6.12071"
                           yFract="0.69244805"
                           z3="8.2603"
                           zFract="0.99828067"/>
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                           xFract="0.15759738"
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                           yFract="0.81829493"
                           z3="1.62628"
                           zFract="0.19654055"/>
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                           xFract="0.96584845"
                           y3="6.02465"
                           yFract="0.68158059"
                           z3="2.67813"
                           zFract="0.3236596"/>
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                           xFract="0.15791754"
                           y3="7.35121"
                           yFract="0.83165695"
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                           zFract="0.48008184"/>
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                           xFract="0.96129263"
                           y3="6.25748"
                           yFract="0.70792111"
                           z3="5.48293"
                           zFract="0.66262763"/>
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                           xFract="0.17417347"
                           y3="7.36512"
                           yFract="0.83323062"
                           z3="6.6461"
                           zFract="0.80320002"/>
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                           id="a19"
                           x3="3.03553"
                           xFract="0.34341552"
                           y3="8.7515"
                           yFract="0.99007454"
                           z3="0.05127"
                           zFract="0.00619612"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.45852618"
                           y3="1.81382"
                           yFract="0.20520105"
                           z3="1.56325"
                           zFract="0.18892319"/>
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                           id="a21"
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                           xFract="0.3511085"
                           y3="8.76271"
                           yFract="0.99134274"
                           z3="2.75068"
                           zFract="0.33242747"/>
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                           id="a22"
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                           xFract="0.51446882"
                           y3="1.70392"
                           yFract="0.19276785"
                           z3="4.25773"
                           zFract="0.51455874"/>
                     <atom elementType="Cu"
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                           xFract="0.35777537"
                           y3="8.71008"
                           yFract="0.98538861"
                           z3="5.25778"
                           zFract="0.63541761"/>
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                           xFract="0.47336231"
                           y3="1.38831"
                           yFract="0.15706226"
                           z3="6.85473"
                           zFract="0.82841355"/>
                     <atom elementType="Cu"
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                           xFract="0.30371185"
                           y3="3.11588"
                           yFract="0.35250568"
                           z3="8.20801"
                           zFract="0.99196127"/>
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                           xFract="0.49512438"
                           y3="4.37338"
                           yFract="0.49476914"
                           z3="1.12783"
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                           yFract="0.37373829"
                           z3="3.06538"
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                           z3="4.22555"
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               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.34037"
                           xFract="0.03850673"
                           y3="8.76255"
                           yFract="0.99132464"
                           z3="0.08984"
                           zFract="0.01085742"/>
                     <atom elementType="Cu"
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                           x3="1.71858"
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                           y3="1.50492"
                           yFract="0.17025458"
                           z3="1.35441"
                           zFract="0.16368429"/>
                     <atom elementType="Cu"
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                           x3="0.05785"
                           xFract="0.00654469"
                           y3="0.21796"
                           yFract="0.02465825"
                           z3="2.80402"
                           zFract="0.33887376"/>
                     <atom elementType="Cu"
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                           x3="1.6035"
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                           y3="1.4247"
                           yFract="0.16117913"
                           z3="4.2012"
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                     <atom elementType="Cu"
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                           x3="8.70528"
                           xFract="0.98484558"
                           y3="8.64968"
                           yFract="0.97855544"
                           z3="5.59102"
                           zFract="0.67569061"/>
                     <atom elementType="Cu"
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                           x3="1.7804"
                           xFract="0.20142018"
                           y3="1.30245"
                           yFract="0.14734875"
                           z3="6.8024"
                           zFract="0.82208932"/>
                     <atom elementType="Cu"
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                           x3="0.21026"
                           xFract="0.02378713"
                           y3="2.75288"
                           yFract="0.31143877"
                           z3="8.07884"
                           zFract="0.97635071"/>
                     <atom elementType="Cu"
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                           x3="1.3023"
                           xFract="0.14733178"
                           y3="4.35852"
                           yFract="0.493088"
                           z3="1.2047"
                           zFract="0.14559141"/>
                     <atom elementType="Cu"
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                           x3="0.13624"
                           xFract="0.0154131"
                           y3="2.66294"
                           yFract="0.30126368"
                           z3="2.83604"
                           zFract="0.34274347"/>
                     <atom elementType="Cu"
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                           x3="1.1482"
                           xFract="0.12989814"
                           y3="4.70111"
                           yFract="0.53184589"
                           z3="4.13151"
                           zFract="0.49930469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09016"
                           xFract="0.01019998"
                           y3="2.82468"
                           yFract="0.31956165"
                           z3="5.72975"
                           zFract="0.69245653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37013"
                           xFract="0.15500552"
                           y3="4.83045"
                           yFract="0.54647838"
                           z3="6.74505"
                           zFract="0.81515841"/>
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                           xFract="0.9931868"
                           y3="6.1251"
                           yFract="0.6929447"
                           z3="8.25613"
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                           xFract="0.15722517"
                           y3="7.22703"
                           yFract="0.81760822"
                           z3="1.61569"
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                           xFract="0.96585298"
                           y3="6.00985"
                           yFract="0.67990624"
                           z3="2.67906"
                           zFract="0.32377199"/>
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                           z3="3.97631"
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                           y3="6.2579"
                           yFract="0.70796863"
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                           y3="7.35739"
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                           z3="6.6551"
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                           xFract="0.34302748"
                           y3="8.74688"
                           yFract="0.98955187"
                           z3="0.06195"
                           zFract="0.00748683"/>
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                           xFract="0.45993581"
                           y3="1.8175"
                           yFract="0.20561738"
                           z3="1.55898"
                           zFract="0.18840715"/>
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                           xFract="0.35184499"
                           y3="8.74224"
                           yFract="0.98902693"
                           z3="2.74878"
                           zFract="0.33219785"/>
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                           xFract="0.51364861"
                           y3="1.70901"
                           yFract="0.19334369"
                           z3="4.26126"
                           zFract="0.51498535"/>
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                           xFract="0.35791226"
                           y3="8.7049"
                           yFract="0.98480258"
                           z3="5.25044"
                           zFract="0.63453055"/>
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                           y3="1.37565"
                           yFract="0.15563001"
                           z3="6.85635"
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                           y3="3.10828"
                           yFract="0.35164588"
                           z3="8.20048"
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                           xFract="0.49625796"
                           y3="4.37137"
                           yFract="0.49454175"
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                           zFract="0.13627486"/>
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                           xFract="0.33856216"
                           y3="3.3088"
                           yFract="0.3743311"
                           z3="3.06653"
                           zFract="0.37059884"/>
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                           xFract="0.54116683"
                           y3="4.33383"
                           yFract="0.49029477"
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                           zFract="0.51036756"/>
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                           y3="3.11526"
                           yFract="0.35243554"
                           z3="5.60943"
                           zFract="0.67791551"/>
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                           xFract="0.51005667"
                           y3="4.26672"
                           yFract="0.48270249"
                           z3="7.00099"
                           zFract="0.84608948"/>
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                           y3="6.19043"
                           yFract="0.70033561"
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                           y3="7.23709"
                           yFract="0.81874633"
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                           yFract="0.67459582"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s10s11;;s1;;s10s14;s5;s12s16;;s2;s14s16s19;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s8s10s14s16s26s32;s21s23s33;s12s18s28s30s34;s23s31s35;s20;;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.34032"
                           xFract="0.03850108"
                           y3="8.76715"
                           yFract="0.99184505"
                           z3="0.08402"
                           zFract="0.01015406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73404"
                           xFract="0.19617538"
                           y3="1.51116"
                           yFract="0.17096053"
                           z3="1.3551"
                           zFract="0.16376768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0612"
                           xFract="0.00692368"
                           y3="0.22641"
                           yFract="0.02561421"
                           z3="2.79367"
                           zFract="0.33762294"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6151"
                           xFract="0.18271946"
                           y3="1.43643"
                           yFract="0.16250617"
                           z3="4.18673"
                           zFract="0.50597819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72131"
                           xFract="0.98665908"
                           y3="8.66073"
                           yFract="0.97980555"
                           z3="5.58138"
                           zFract="0.67452559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77913"
                           xFract="0.2012765"
                           y3="1.29668"
                           yFract="0.14669598"
                           z3="6.79634"
                           zFract="0.82135695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2091"
                           xFract="0.0236559"
                           y3="2.77005"
                           yFract="0.31338125"
                           z3="8.08243"
                           zFract="0.97678457"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28849"
                           xFract="0.14576943"
                           y3="4.35313"
                           yFract="0.49247822"
                           z3="1.20719"
                           zFract="0.14589233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1266"
                           xFract="0.01432251"
                           y3="2.65566"
                           yFract="0.30044008"
                           z3="2.8439"
                           zFract="0.34369337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15334"
                           xFract="0.13047964"
                           y3="4.69569"
                           yFract="0.53123271"
                           z3="4.13866"
                           zFract="0.50016879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09087"
                           xFract="0.0102803"
                           y3="2.82583"
                           yFract="0.31969175"
                           z3="5.73013"
                           zFract="0.69250245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3568"
                           xFract="0.15349747"
                           y3="4.83119"
                           yFract="0.5465621"
                           z3="6.73281"
                           zFract="0.81367917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76742"
                           xFract="0.9918756"
                           y3="6.12936"
                           yFract="0.69342664"
                           z3="8.25254"
                           zFract="0.99734285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.38582"
                           xFract="0.15678056"
                           y3="7.2229"
                           yFract="0.81714099"
                           z3="1.60342"
                           zFract="0.19377785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53682"
                           xFract="0.96578736"
                           y3="5.99431"
                           yFract="0.67814817"
                           z3="2.67984"
                           zFract="0.32386626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38847"
                           xFract="0.15708036"
                           y3="7.37687"
                           yFract="0.83455992"
                           z3="3.98167"
                           zFract="0.4811961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.51912"
                           xFract="0.96378493"
                           y3="6.2571"
                           yFract="0.70787812"
                           z3="5.48596"
                           zFract="0.66299381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52443"
                           xFract="0.17246179"
                           y3="7.35058"
                           yFract="0.83158568"
                           z3="6.66359"
                           zFract="0.80531374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02785"
                           xFract="0.34254667"
                           y3="8.74149"
                           yFract="0.98894208"
                           z3="0.07324"
                           zFract="0.00885126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.07779"
                           xFract="0.46132846"
                           y3="1.82075"
                           yFract="0.20598506"
                           z3="1.55411"
                           zFract="0.1878186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11552"
                           xFract="0.35246495"
                           y3="8.72174"
                           yFract="0.98670773"
                           z3="2.7469"
                           zFract="0.33197065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53199"
                           xFract="0.51271301"
                           y3="1.71302"
                           yFract="0.19379735"
                           z3="4.26433"
                           zFract="0.51535637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16449"
                           xFract="0.35800502"
                           y3="8.69951"
                           yFract="0.9841928"
                           z3="5.24397"
                           zFract="0.63374864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20347"
                           xFract="0.47554689"
                           y3="1.3642"
                           yFract="0.15433465"
                           z3="6.85754"
                           zFract="0.82875314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.69615"
                           xFract="0.30502079"
                           y3="3.10055"
                           yFract="0.35077136"
                           z3="8.19168"
                           zFract="0.98998774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39606"
                           xFract="0.49733498"
                           y3="4.36992"
                           yFract="0.49437771"
                           z3="1.12864"
                           zFract="0.13639934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98571"
                           xFract="0.33777929"
                           y3="3.31415"
                           yFract="0.37493636"
                           z3="3.06714"
                           zFract="0.37067256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78216"
                           xFract="0.54101524"
                           y3="4.34206"
                           yFract="0.49122585"
                           z3="4.21958"
                           zFract="0.5099482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82131"
                           xFract="0.31918039"
                           y3="3.11125"
                           yFract="0.35198188"
                           z3="5.61243"
                           zFract="0.67827807"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49371"
                           xFract="0.50838232"
                           y3="4.2706"
                           yFract="0.48314144"
                           z3="7.00915"
                           zFract="0.84707564"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7755"
                           xFract="0.31399781"
                           y3="6.20461"
                           yFract="0.70193982"
                           z3="8.16491"
                           zFract="0.98675251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71805"
                           xFract="0.53376234"
                           y3="7.2303"
                           yFract="0.81797817"
                           z3="1.26581"
                           zFract="0.15297673"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9056"
                           xFract="0.32871629"
                           y3="5.96175"
                           yFract="0.67446459"
                           z3="2.58326"
                           zFract="0.31219429"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54888"
                           xFract="0.51462381"
                           y3="7.18935"
                           yFract="0.81334541"
                           z3="4.10808"
                           zFract="0.49647311"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.20153"
                           xFract="0.36219543"
                           y3="5.88045"
                           yFract="0.66526696"
                           z3="5.51857"
                           zFract="0.66693482"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56532"
                           xFract="0.5164837"
                           y3="7.31268"
                           yFract="0.82729798"
                           z3="7.05917"
                           zFract="0.8531207"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.46989"
                           xFract="0.61881949"
                           y3="0.11663"
                           yFract="0.01319458"
                           z3="0.20299"
                           zFract="0.02453192"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.56001"
                           xFract="0.85527891"
                           y3="1.45407"
                           yFract="0.16450182"
                           z3="1.21729"
                           zFract="0.14711295"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.45511"
                           xFract="0.6171474"
                           y3="0.08004"
                           yFract="0.00905508"
                           z3="2.49882"
                           zFract="0.30198948"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28733"
                           xFract="0.82443008"
                           y3="1.48995"
                           yFract="0.168561"
                           z3="4.19334"
                           zFract="0.50677702"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85771"
                           xFract="0.66269434"
                           y3="8.66533"
                           yFract="0.98032595"
                           z3="5.56379"
                           zFract="0.67239979"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41538"
                           xFract="0.83891663"
                           y3="1.35501"
                           yFract="0.15329497"
                           z3="6.96889"
                           zFract="0.84221011"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78829"
                           xFract="0.65484072"
                           y3="2.6183"
                           yFract="0.29621347"
                           z3="0.11384"
                           zFract="0.01375789"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49754"
                           xFract="0.84821156"
                           y3="4.00094"
                           yFract="0.45263427"
                           z3="1.29225"
                           zFract="0.15617207"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93762"
                           xFract="0.67173472"
                           y3="2.79918"
                           yFract="0.31667678"
                           z3="2.62828"
                           zFract="0.31763509"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31435"
                           xFract="0.82748691"
                           y3="4.10914"
                           yFract="0.46487515"
                           z3="4.18288"
                           zFract="0.5055129"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92022"
                           xFract="0.66976622"
                           y3="2.91749"
                           yFract="0.33006142"
                           z3="5.68327"
                           zFract="0.68683929"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45772"
                           xFract="0.84370664"
                           y3="4.54003"
                           yFract="0.51362259"
                           z3="6.91412"
                           zFract="0.835591"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.25378"
                           xFract="0.70750252"
                           y3="5.72817"
                           yFract="0.64803922"
                           z3="0.22731"
                           zFract="0.02747106"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23291"
                           xFract="0.81827344"
                           y3="7.87702"
                           yFract="0.89114288"
                           z3="1.38637"
                           zFract="0.16754674"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.02147"
                           xFract="0.68122083"
                           y3="5.60737"
                           yFract="0.63437288"
                           z3="2.56689"
                           zFract="0.31021593"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15765"
                           xFract="0.80975913"
                           y3="7.55607"
                           yFract="0.85483317"
                           z3="3.94082"
                           zFract="0.47625927"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83356"
                           xFract="0.6599622"
                           y3="5.71967"
                           yFract="0.6470776"
                           z3="5.66652"
                           zFract="0.684815"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16967"
                           xFract="0.81111897"
                           y3="7.57416"
                           yFract="0.85687973"
                           z3="7.1594"
                           zFract="0.86523378"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s10s11;;s1;;s14;s5;s12s16;s1;s2;s14s16s19;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s8s10s14s16s26s32;s21s23s33;s12s18s28s30s34;s23s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33983"
                           xFract="0.03844564"
                           y3="8.77193"
                           yFract="0.99238582"
                           z3="0.07756"
                           zFract="0.00937335"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74829"
                           xFract="0.19778751"
                           y3="1.51717"
                           yFract="0.17164045"
                           z3="1.35678"
                           zFract="0.16397071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06462"
                           xFract="0.00731059"
                           y3="0.23369"
                           yFract="0.02643781"
                           z3="2.7834"
                           zFract="0.33638178"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62716"
                           xFract="0.18408383"
                           y3="1.44779"
                           yFract="0.16379135"
                           z3="4.17292"
                           zFract="0.50430921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7373"
                           xFract="0.98846806"
                           y3="8.67321"
                           yFract="0.98121743"
                           z3="5.57106"
                           zFract="0.67327839"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77662"
                           xFract="0.20099254"
                           y3="1.29021"
                           yFract="0.14596401"
                           z3="6.79006"
                           zFract="0.82059799"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20786"
                           xFract="0.02351561"
                           y3="2.7872"
                           yFract="0.31532146"
                           z3="8.08618"
                           zFract="0.97723777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2746"
                           xFract="0.14419802"
                           y3="4.34931"
                           yFract="0.49204606"
                           z3="1.21135"
                           zFract="0.14639508"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11698"
                           xFract="0.01323418"
                           y3="2.65018"
                           yFract="0.29982011"
                           z3="2.85152"
                           zFract="0.34461427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15888"
                           xFract="0.13110639"
                           y3="4.68994"
                           yFract="0.5305822"
                           z3="4.1460"
                           zFract="0.50105585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09175"
                           xFract="0.01037986"
                           y3="2.82725"
                           yFract="0.31985239"
                           z3="5.7289"
                           zFract="0.6923538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34311"
                           xFract="0.1519487"
                           y3="4.83085"
                           yFract="0.54652363"
                           z3="6.72079"
                           zFract="0.81222652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7560"
                           xFract="0.99058363"
                           y3="6.13343"
                           yFract="0.69388709"
                           z3="8.24957"
                           zFract="0.99698391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3813"
                           xFract="0.15626921"
                           y3="7.22052"
                           yFract="0.81687173"
                           z3="1.58983"
                           zFract="0.19213546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53571"
                           xFract="0.96566178"
                           y3="5.97807"
                           yFract="0.6763109"
                           z3="2.68047"
                           zFract="0.3239424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38517"
                           xFract="0.15670703"
                           y3="7.38912"
                           yFract="0.83594579"
                           z3="3.98827"
                           zFract="0.48199373"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.52956"
                           xFract="0.96496602"
                           y3="6.25521"
                           yFract="0.7076643"
                           z3="5.48694"
                           zFract="0.66311225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5171"
                           xFract="0.17163253"
                           y3="7.34477"
                           yFract="0.83092838"
                           z3="6.67152"
                           zFract="0.8062721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02288"
                           xFract="0.3419844"
                           y3="8.7354"
                           yFract="0.98825311"
                           z3="0.08505"
                           zFract="0.01027853"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.08975"
                           xFract="0.46268152"
                           y3="1.82354"
                           yFract="0.20630069"
                           z3="1.54873"
                           zFract="0.18716841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11996"
                           xFract="0.35296726"
                           y3="8.70131"
                           yFract="0.98439644"
                           z3="2.74499"
                           zFract="0.33173982"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52282"
                           xFract="0.51167559"
                           y3="1.71597"
                           yFract="0.19413109"
                           z3="4.2669"
                           zFract="0.51566696"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16493"
                           xFract="0.3580548"
                           y3="8.69394"
                           yFract="0.98356266"
                           z3="5.2384"
                           zFract="0.63307549"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21428"
                           xFract="0.47676985"
                           y3="1.3539"
                           yFract="0.15316939"
                           z3="6.85827"
                           zFract="0.82884137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.70356"
                           xFract="0.3058591"
                           y3="3.09282"
                           yFract="0.34989685"
                           z3="8.18172"
                           zFract="0.98878405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40499"
                           xFract="0.49834525"
                           y3="4.3690"
                           yFract="0.49427363"
                           z3="1.13093"
                           zFract="0.1366761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9776"
                           xFract="0.33686179"
                           y3="3.31958"
                           yFract="0.37555066"
                           z3="3.06716"
                           zFract="0.37067498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7792"
                           xFract="0.54068037"
                           y3="4.35022"
                           yFract="0.49214901"
                           z3="4.2152"
                           zFract="0.50941887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83258"
                           xFract="0.32045539"
                           y3="3.10796"
                           yFract="0.35160967"
                           z3="5.61473"
                           zFract="0.67855603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47867"
                           xFract="0.50668081"
                           y3="4.27516"
                           yFract="0.48365732"
                           z3="7.01741"
                           zFract="0.84807389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77805"
                           xFract="0.3142863"
                           y3="6.21675"
                           yFract="0.70331325"
                           z3="8.17152"
                           zFract="0.98755135"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71225"
                           xFract="0.53310618"
                           y3="7.21994"
                           yFract="0.81680612"
                           z3="1.26331"
                           zFract="0.15267459"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93257"
                           xFract="0.33176745"
                           y3="5.95875"
                           yFract="0.67412519"
                           z3="2.57494"
                           zFract="0.3111888"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55535"
                           xFract="0.51535577"
                           y3="7.18225"
                           yFract="0.81254217"
                           z3="4.10769"
                           zFract="0.49642598"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.19485"
                           xFract="0.36143971"
                           y3="5.87747"
                           yFract="0.66492983"
                           z3="5.51584"
                           zFract="0.6666049"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5603"
                           xFract="0.51591577"
                           y3="7.29985"
                           yFract="0.82584649"
                           z3="7.06686"
                           zFract="0.85405006"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.48074"
                           xFract="0.62004698"
                           y3="0.13698"
                           yFract="0.01549682"
                           z3="0.21048"
                           zFract="0.0254371"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.5509"
                           xFract="0.85424828"
                           y3="1.46838"
                           yFract="0.16612074"
                           z3="1.21763"
                           zFract="0.14715404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.45324"
                           xFract="0.61693585"
                           y3="0.08314"
                           yFract="0.00940579"
                           z3="2.49485"
                           zFract="0.30150969"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2879"
                           xFract="0.82449457"
                           y3="1.47736"
                           yFract="0.16713666"
                           z3="4.20478"
                           zFract="0.50815958"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85628"
                           xFract="0.66253256"
                           y3="8.67172"
                           yFract="0.98104887"
                           z3="5.58643"
                           zFract="0.6751359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40558"
                           xFract="0.83780794"
                           y3="1.36344"
                           yFract="0.15424867"
                           z3="6.9803"
                           zFract="0.84358904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77334"
                           xFract="0.65314939"
                           y3="2.6232"
                           yFract="0.29676781"
                           z3="0.09549"
                           zFract="0.01154024"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48142"
                           xFract="0.84638787"
                           y3="4.00106"
                           yFract="0.45264785"
                           z3="1.28776"
                           zFract="0.15562945"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9294"
                           xFract="0.67080477"
                           y3="2.80393"
                           yFract="0.31721416"
                           z3="2.62009"
                           zFract="0.3166453"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32202"
                           xFract="0.82835463"
                           y3="4.1167"
                           yFract="0.46573043"
                           z3="4.18846"
                           zFract="0.50618726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92624"
                           xFract="0.67044727"
                           y3="2.92083"
                           yFract="0.33043929"
                           z3="5.68722"
                           zFract="0.68731666"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46327"
                           xFract="0.84433452"
                           y3="4.53702"
                           yFract="0.51328206"
                           z3="6.90962"
                           zFract="0.83504716"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.25826"
                           xFract="0.70800935"
                           y3="5.72264"
                           yFract="0.6474136"
                           z3="0.2262"
                           zFract="0.02733691"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23819"
                           xFract="0.81887078"
                           y3="7.85252"
                           yFract="0.88837115"
                           z3="1.3855"
                           zFract="0.1674416"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0100"
                           xFract="0.67992321"
                           y3="5.59898"
                           yFract="0.6334237"
                           z3="2.57789"
                           zFract="0.31154531"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.16662"
                           xFract="0.81077392"
                           y3="7.5594"
                           yFract="0.8552099"
                           z3="3.93197"
                           zFract="0.47518972"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83308"
                           xFract="0.6599079"
                           y3="5.71766"
                           yFract="0.6468502"
                           z3="5.66946"
                           zFract="0.68517031"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16674"
                           xFract="0.8107875"
                           y3="7.57953"
                           yFract="0.85748725"
                           z3="7.16808"
                           zFract="0.86628278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s10s11;;s1;;s14;s5;s12s16;s1;s2;s14s16s19;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s8s10s14s16s26s27s32;s21s23s33;s12s18s28s30s34;s23s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s15s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33886"
                           xFract="0.0383359"
                           y3="8.77699"
                           yFract="0.99295827"
                           z3="0.07052"
                           zFract="0.00852254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76123"
                           xFract="0.19925144"
                           y3="1.52297"
                           yFract="0.17229661"
                           z3="1.35946"
                           zFract="0.16429459"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06812"
                           xFract="0.00770655"
                           y3="0.23979"
                           yFract="0.02712792"
                           z3="2.77318"
                           zFract="0.33514666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63973"
                           xFract="0.1855059"
                           y3="1.45871"
                           yFract="0.16502675"
                           z3="4.1598"
                           zFract="0.50272362"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75313"
                           xFract="0.99025894"
                           y3="8.68705"
                           yFract="0.98278318"
                           z3="5.56021"
                           zFract="0.67196714"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77298"
                           xFract="0.20058074"
                           y3="1.2831"
                           yFract="0.14515965"
                           z3="6.7836"
                           zFract="0.81981729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20655"
                           xFract="0.02336741"
                           y3="2.80418"
                           yFract="0.31724244"
                           z3="8.08998"
                           zFract="0.97769701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2608"
                           xFract="0.1426368"
                           y3="4.34705"
                           yFract="0.49179038"
                           z3="1.21711"
                           zFract="0.14709119"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10734"
                           xFract="0.01214359"
                           y3="2.64659"
                           yFract="0.29941397"
                           z3="2.85885"
                           zFract="0.34550012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.16479"
                           xFract="0.131775"
                           y3="4.68391"
                           yFract="0.52990002"
                           z3="4.15346"
                           zFract="0.50195741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0928"
                           xFract="0.01049865"
                           y3="2.82885"
                           yFract="0.32003341"
                           z3="5.72611"
                           zFract="0.69201662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32922"
                           xFract="0.15037729"
                           y3="4.82947"
                           yFract="0.54636751"
                           z3="6.70914"
                           zFract="0.81081858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74484"
                           xFract="0.98932108"
                           y3="6.13724"
                           yFract="0.69431812"
                           z3="8.24722"
                           zFract="0.99669991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37629"
                           xFract="0.15570241"
                           y3="7.2197"
                           yFract="0.81677897"
                           z3="1.57529"
                           zFract="0.19037826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53415"
                           xFract="0.9654853"
                           y3="5.9612"
                           yFract="0.67440237"
                           z3="2.68096"
                           zFract="0.32400161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38218"
                           xFract="0.15636876"
                           y3="7.40081"
                           yFract="0.8372683"
                           z3="3.99586"
                           zFract="0.48291101"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.53944"
                           xFract="0.96608377"
                           y3="6.25239"
                           yFract="0.70734527"
                           z3="5.48751"
                           zFract="0.66318114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50997"
                           xFract="0.1708259"
                           y3="7.3400"
                           yFract="0.83038874"
                           z3="6.67886"
                           zFract="0.80715916"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0173"
                           xFract="0.34135313"
                           y3="8.72871"
                           yFract="0.98749626"
                           z3="0.09729"
                           zFract="0.01175777"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.10115"
                           xFract="0.46397123"
                           y3="1.82581"
                           yFract="0.2065575"
                           z3="1.54294"
                           zFract="0.18646867"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12337"
                           xFract="0.35335304"
                           y3="8.68104"
                           yFract="0.98210326"
                           z3="2.74297"
                           zFract="0.3314957"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51284"
                           xFract="0.51054653"
                           y3="1.71791"
                           yFract="0.19435056"
                           z3="4.26899"
                           zFract="0.51591954"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16499"
                           xFract="0.35806159"
                           y3="8.68819"
                           yFract="0.98291215"
                           z3="5.23378"
                           zFract="0.63251715"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22561"
                           xFract="0.47805163"
                           y3="1.34471"
                           yFract="0.15212971"
                           z3="6.85851"
                           zFract="0.82887037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.71183"
                           xFract="0.3067947"
                           y3="3.08521"
                           yFract="0.34903592"
                           z3="8.17076"
                           zFract="0.9874595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41326"
                           xFract="0.49928085"
                           y3="4.3686"
                           yFract="0.49422837"
                           z3="1.13444"
                           zFract="0.13710029"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96843"
                           xFract="0.33582437"
                           y3="3.32507"
                           yFract="0.37617176"
                           z3="3.0665"
                           zFract="0.37059522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.77465"
                           xFract="0.54016561"
                           y3="4.3582"
                           yFract="0.4930518"
                           z3="4.21004"
                           zFract="0.50879527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84376"
                           xFract="0.3217202"
                           y3="3.10536"
                           yFract="0.35131553"
                           z3="5.61633"
                           zFract="0.6787494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4635"
                           xFract="0.5049646"
                           y3="4.28047"
                           yFract="0.48425805"
                           z3="7.02561"
                           zFract="0.84906488"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78139"
                           xFract="0.31466416"
                           y3="6.22662"
                           yFract="0.70442986"
                           z3="8.17948"
                           zFract="0.98851334"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.70425"
                           xFract="0.53220112"
                           y3="7.20647"
                           yFract="0.81528223"
                           z3="1.26167"
                           zFract="0.1524764"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96067"
                           xFract="0.33494646"
                           y3="5.95409"
                           yFract="0.673598"
                           z3="2.56778"
                           zFract="0.31032349"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56274"
                           xFract="0.51619182"
                           y3="7.17471"
                           yFract="0.81168916"
                           z3="4.10612"
                           zFract="0.49623624"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1876"
                           xFract="0.3606195"
                           y3="5.87403"
                           yFract="0.66454065"
                           z3="5.51287"
                           zFract="0.66624596"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55533"
                           xFract="0.51535351"
                           y3="7.28668"
                           yFract="0.82435655"
                           z3="7.07359"
                           zFract="0.8548634"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.49322"
                           xFract="0.62145886"
                           y3="0.15972"
                           yFract="0.01806944"
                           z3="0.21554"
                           zFract="0.02604862"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.54143"
                           xFract="0.85317692"
                           y3="1.48219"
                           yFract="0.16768309"
                           z3="1.2183"
                           zFract="0.14723501"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.45317"
                           xFract="0.61692793"
                           y3="0.08819"
                           yFract="0.00997711"
                           z3="2.49431"
                           zFract="0.30144443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28824"
                           xFract="0.82453303"
                           y3="1.46425"
                           yFract="0.1656535"
                           z3="4.21643"
                           zFract="0.50956752"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85436"
                           xFract="0.66231535"
                           y3="8.67961"
                           yFract="0.98194148"
                           z3="5.6083"
                           zFract="0.67777895"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39533"
                           xFract="0.83664834"
                           y3="1.37119"
                           yFract="0.15512544"
                           z3="6.99149"
                           zFract="0.84494138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75896"
                           xFract="0.65152256"
                           y3="2.62894"
                           yFract="0.29741719"
                           z3="0.07604"
                           zFract="0.00918965"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46652"
                           xFract="0.8447022"
                           y3="4.00175"
                           yFract="0.45272591"
                           z3="1.2834"
                           zFract="0.15510253"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92144"
                           xFract="0.66990424"
                           y3="2.80896"
                           yFract="0.31778321"
                           z3="2.6123"
                           zFract="0.31570386"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33076"
                           xFract="0.8293434"
                           y3="4.12519"
                           yFract="0.46669092"
                           z3="4.19378"
                           zFract="0.5068302"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93298"
                           xFract="0.67120978"
                           y3="2.92348"
                           yFract="0.33073908"
                           z3="5.69251"
                           zFract="0.68795597"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46956"
                           xFract="0.84504612"
                           y3="4.53236"
                           yFract="0.51275487"
                           z3="6.90502"
                           zFract="0.83449124"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.2619"
                           xFract="0.70842115"
                           y3="5.71779"
                           yFract="0.64686491"
                           z3="0.22411"
                           zFract="0.02708433"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24449"
                           xFract="0.81958351"
                           y3="7.82662"
                           yFract="0.88544103"
                           z3="1.3848"
                           zFract="0.167357"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.99899"
                           xFract="0.67867763"
                           y3="5.59118"
                           yFract="0.63254127"
                           z3="2.58976"
                           zFract="0.31297984"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.17521"
                           xFract="0.81174572"
                           y3="7.56268"
                           yFract="0.85558097"
                           z3="3.92287"
                           zFract="0.47408996"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83398"
                           xFract="0.66000972"
                           y3="5.71749"
                           yFract="0.64683097"
                           z3="5.6725"
                           zFract="0.6855377"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16406"
                           xFract="0.8104843"
                           y3="7.58473"
                           yFract="0.85807553"
                           z3="7.17669"
                           zFract="0.86732333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s14s16s26s27s32;s21s23s33;s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s15s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33737"
                           xFract="0.03816734"
                           y3="8.78237"
                           yFract="0.99356692"
                           z3="0.0630"
                           zFract="0.00761373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77277"
                           xFract="0.20055698"
                           y3="1.52857"
                           yFract="0.17293015"
                           z3="1.36315"
                           zFract="0.16474054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07165"
                           xFract="0.00810591"
                           y3="0.24468"
                           yFract="0.02768113"
                           z3="2.76299"
                           zFract="0.33391517"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6528"
                           xFract="0.18698454"
                           y3="1.46911"
                           yFract="0.16620333"
                           z3="4.14741"
                           zFract="0.50122625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76867"
                           xFract="0.99201701"
                           y3="8.70216"
                           yFract="0.9844926"
                           z3="5.54895"
                           zFract="0.67060633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76832"
                           xFract="0.20005355"
                           y3="1.2754"
                           yFract="0.14428853"
                           z3="6.77699"
                           zFract="0.81901845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20518"
                           xFract="0.02321242"
                           y3="2.8208"
                           yFract="0.31912269"
                           z3="8.09374"
                           zFract="0.97815142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24729"
                           xFract="0.14110839"
                           y3="4.3463"
                           yFract="0.49170553"
                           z3="1.22439"
                           zFract="0.147971"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09769"
                           xFract="0.01105186"
                           y3="2.64493"
                           yFract="0.29922617"
                           z3="2.86585"
                           zFract="0.34634609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.17106"
                           xFract="0.13248434"
                           y3="4.67764"
                           yFract="0.52919068"
                           z3="4.16097"
                           zFract="0.50286502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0940"
                           xFract="0.01063441"
                           y3="2.83052"
                           yFract="0.32022234"
                           z3="5.72183"
                           zFract="0.69149937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31527"
                           xFract="0.1487991"
                           y3="4.82706"
                           yFract="0.54609486"
                           z3="6.69803"
                           zFract="0.80947591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73399"
                           xFract="0.98809359"
                           y3="6.1407"
                           yFract="0.69470956"
                           z3="8.24548"
                           zFract="0.99648963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37087"
                           xFract="0.15508924"
                           y3="7.22023"
                           yFract="0.81683893"
                           z3="1.56019"
                           zFract="0.18855338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53221"
                           xFract="0.96526582"
                           y3="5.94378"
                           yFract="0.67243161"
                           z3="2.68131"
                           zFract="0.32404391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37949"
                           xFract="0.15606444"
                           y3="7.41182"
                           yFract="0.83851388"
                           z3="4.00419"
                           zFract="0.48391771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.54863"
                           xFract="0.96712345"
                           y3="6.24877"
                           yFract="0.70693573"
                           z3="5.48763"
                           zFract="0.66319564"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50308"
                           xFract="0.17004642"
                           y3="7.3363"
                           yFract="0.82997016"
                           z3="6.68557"
                           zFract="0.80797008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01123"
                           xFract="0.34066642"
                           y3="8.72154"
                           yFract="0.9866851"
                           z3="0.10983"
                           zFract="0.01327327"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11179"
                           xFract="0.46517495"
                           y3="1.82752"
                           yFract="0.20675096"
                           z3="1.53683"
                           zFract="0.18573026"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12574"
                           xFract="0.35362116"
                           y3="8.66104"
                           yFract="0.97984062"
                           z3="2.74082"
                           zFract="0.33123586"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50217"
                           xFract="0.50933941"
                           y3="1.71891"
                           yFract="0.19446369"
                           z3="4.27057"
                           zFract="0.51611049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16468"
                           xFract="0.35802652"
                           y3="8.68227"
                           yFract="0.98224241"
                           z3="5.23012"
                           zFract="0.63207482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23722"
                           xFract="0.47936509"
                           y3="1.33659"
                           yFract="0.15121108"
                           z3="6.85821"
                           zFract="0.82883412"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.72077"
                           xFract="0.3078061"
                           y3="3.07779"
                           yFract="0.34819648"
                           z3="8.15898"
                           zFract="0.98603586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42078"
                           xFract="0.5001316"
                           y3="4.36869"
                           yFract="0.49423856"
                           z3="1.13916"
                           zFract="0.13767071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9583"
                           xFract="0.33467834"
                           y3="3.33059"
                           yFract="0.37679625"
                           z3="3.06512"
                           zFract="0.37042844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76854"
                           xFract="0.53947438"
                           y3="4.36584"
                           yFract="0.49391613"
                           z3="4.20425"
                           zFract="0.50809553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8548"
                           xFract="0.32296918"
                           y3="3.10343"
                           yFract="0.35109719"
                           z3="5.61725"
                           zFract="0.67886058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44834"
                           xFract="0.50324952"
                           y3="4.28661"
                           yFract="0.48495268"
                           z3="7.03359"
                           zFract="0.85002929"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78538"
                           xFract="0.31511556"
                           y3="6.23404"
                           yFract="0.7052693"
                           z3="8.1887"
                           zFract="0.9896276"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.69441"
                           xFract="0.5310879"
                           y3="7.19043"
                           yFract="0.81346759"
                           z3="1.26077"
                           zFract="0.15236763"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98954"
                           xFract="0.33821258"
                           y3="5.94797"
                           yFract="0.67290563"
                           z3="2.56175"
                           zFract="0.30959475"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57105"
                           xFract="0.51713194"
                           y3="7.1668"
                           yFract="0.81079428"
                           z3="4.10348"
                           zFract="0.49591719"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17981"
                           xFract="0.35973821"
                           y3="5.87019"
                           yFract="0.66410623"
                           z3="5.50967"
                           zFract="0.66585923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55054"
                           xFract="0.51481161"
                           y3="7.27336"
                           yFract="0.82284963"
                           z3="7.0794"
                           zFract="0.85556555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.50714"
                           xFract="0.62303366"
                           y3="0.1842"
                           yFract="0.02083891"
                           z3="0.21835"
                           zFract="0.02638822"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53162"
                           xFract="0.85206709"
                           y3="1.49534"
                           yFract="0.16917078"
                           z3="1.21929"
                           zFract="0.14735465"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.45492"
                           xFract="0.61712591"
                           y3="0.09494"
                           yFract="0.01074075"
                           z3="2.49709"
                           zFract="0.3017804"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2883"
                           xFract="0.82453982"
                           y3="1.45073"
                           yFract="0.16412396"
                           z3="4.22818"
                           zFract="0.51098754"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85198"
                           xFract="0.66204609"
                           y3="8.68883"
                           yFract="0.98298455"
                           z3="5.62921"
                           zFract="0.68030598"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38483"
                           xFract="0.83546045"
                           y3="1.37825"
                           yFract="0.15592415"
                           z3="7.00238"
                           zFract="0.84625747"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74527"
                           xFract="0.64997378"
                           y3="2.63558"
                           yFract="0.29816839"
                           z3="0.05559"
                           zFract="0.00671821"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45288"
                           xFract="0.84315908"
                           y3="4.00297"
                           yFract="0.45286393"
                           z3="1.27919"
                           zFract="0.15459374"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91385"
                           xFract="0.66904557"
                           y3="2.81427"
                           yFract="0.31838394"
                           z3="2.60516"
                           zFract="0.31484097"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34044"
                           xFract="0.83043852"
                           y3="4.1345"
                           yFract="0.46774418"
                           z3="4.19883"
                           zFract="0.50744051"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94027"
                           xFract="0.67203452"
                           y3="2.92552"
                           yFract="0.33096987"
                           z3="5.69899"
                           zFract="0.68873909"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47656"
                           xFract="0.84583805"
                           y3="4.52613"
                           yFract="0.51205005"
                           z3="6.90034"
                           zFract="0.83392565"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26464"
                           xFract="0.70873114"
                           y3="5.71365"
                           yFract="0.64639655"
                           z3="0.22106"
                           zFract="0.02671573"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25167"
                           xFract="0.8203958"
                           y3="7.7996"
                           yFract="0.8823842"
                           z3="1.3843"
                           zFract="0.16729658"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98855"
                           xFract="0.67749653"
                           y3="5.58409"
                           yFract="0.63173917"
                           z3="2.60234"
                           zFract="0.31450016"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.18337"
                           xFract="0.81266888"
                           y3="7.56596"
                           yFract="0.85595205"
                           z3="3.91369"
                           zFract="0.47298053"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83624"
                           xFract="0.6602654"
                           y3="5.71906"
                           yFract="0.64700859"
                           z3="5.67569"
                           zFract="0.68592322"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16171"
                           xFract="0.81021844"
                           y3="7.58978"
                           yFract="0.85864685"
                           z3="7.18511"
                           zFract="0.86834091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s12s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27;s25s29;s12s18;s19s21;s14s16s26s27s32;s21s23s33;s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s15s28s40s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.3353"
                           xFract="0.03793315"
                           y3="8.78815"
                           yFract="0.99422082"
                           z3="0.05508"
                           zFract="0.00665657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78284"
                           xFract="0.20169622"
                           y3="1.53399"
                           yFract="0.17354333"
                           z3="1.36782"
                           zFract="0.16530492"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07521"
                           xFract="0.00850866"
                           y3="0.24836"
                           yFract="0.02809746"
                           z3="2.75282"
                           zFract="0.3326861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66635"
                           xFract="0.18851748"
                           y3="1.47892"
                           yFract="0.16731315"
                           z3="4.13576"
                           zFract="0.49981832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78382"
                           xFract="0.99373096"
                           y3="8.71844"
                           yFract="0.98633439"
                           z3="5.53741"
                           zFract="0.66921169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76276"
                           xFract="0.19942453"
                           y3="1.2672"
                           yFract="0.14336085"
                           z3="6.77026"
                           zFract="0.81820511"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20377"
                           xFract="0.0230529"
                           y3="2.8369"
                           yFract="0.32094412"
                           z3="8.09735"
                           zFract="0.9785877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.23424"
                           xFract="0.13963202"
                           y3="4.34703"
                           yFract="0.49178812"
                           z3="1.23314"
                           zFract="0.14902846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08801"
                           xFract="0.00995675"
                           y3="2.6452"
                           yFract="0.29925672"
                           z3="2.8725"
                           zFract="0.34714977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.17766"
                           xFract="0.13323101"
                           y3="4.6712"
                           yFract="0.52846211"
                           z3="4.16846"
                           zFract="0.5037702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09536"
                           xFract="0.01078827"
                           y3="2.83216"
                           yFract="0.32040787"
                           z3="5.71611"
                           zFract="0.69080809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30142"
                           xFract="0.14723222"
                           y3="4.82367"
                           yFract="0.54571134"
                           z3="6.6876"
                           zFract="0.80821541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72354"
                           xFract="0.98691136"
                           y3="6.14373"
                           yFract="0.69505235"
                           z3="8.24435"
                           zFract="0.99635306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36514"
                           xFract="0.15444099"
                           y3="7.22191"
                           yFract="0.81702899"
                           z3="1.54491"
                           zFract="0.18670675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52998"
                           xFract="0.96501354"
                           y3="5.92588"
                           yFract="0.67040655"
                           z3="2.68154"
                           zFract="0.32407171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37711"
                           xFract="0.15579518"
                           y3="7.42201"
                           yFract="0.8396667"
                           z3="4.01302"
                           zFract="0.48498484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5570"
                           xFract="0.96807036"
                           y3="6.24452"
                           yFract="0.70645492"
                           z3="5.48726"
                           zFract="0.66315092"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49648"
                           xFract="0.16929975"
                           y3="7.33368"
                           yFract="0.82967375"
                           z3="6.69168"
                           zFract="0.80870849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00482"
                           xFract="0.33994124"
                           y3="8.71399"
                           yFract="0.98583095"
                           z3="0.12255"
                           zFract="0.01481051"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1215"
                           xFract="0.46627346"
                           y3="1.82864"
                           yFract="0.20687767"
                           z3="1.53046"
                           zFract="0.18496043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12711"
                           xFract="0.35377615"
                           y3="8.64139"
                           yFract="0.97761757"
                           z3="2.7385"
                           zFract="0.33095549"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49094"
                           xFract="0.50806894"
                           y3="1.71904"
                           yFract="0.1944784"
                           z3="4.27166"
                           zFract="0.51624222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16404"
                           xFract="0.35795411"
                           y3="8.67618"
                           yFract="0.98155343"
                           z3="5.22744"
                           zFract="0.63175094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24887"
                           xFract="0.48068308"
                           y3="1.32949"
                           yFract="0.15040784"
                           z3="6.85735"
                           zFract="0.82873018"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73016"
                           xFract="0.30886841"
                           y3="3.07062"
                           yFract="0.34738532"
                           z3="8.14656"
                           zFract="0.98453486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42751"
                           xFract="0.50089298"
                           y3="4.36923"
                           yFract="0.49429965"
                           z3="1.14502"
                           zFract="0.13837891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94734"
                           xFract="0.33343841"
                           y3="3.33612"
                           yFract="0.37742187"
                           z3="3.06294"
                           zFract="0.37016498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76094"
                           xFract="0.53861458"
                           y3="4.37304"
                           yFract="0.49473068"
                           z3="4.19803"
                           zFract="0.50734382"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86563"
                           xFract="0.3241944"
                           y3="3.10215"
                           yFract="0.35095238"
                           z3="5.6175"
                           zFract="0.6788908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43332"
                           xFract="0.50155028"
                           y3="4.29369"
                           yFract="0.48575366"
                           z3="7.0412"
                           zFract="0.85094898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78988"
                           xFract="0.31562465"
                           y3="6.23885"
                           yFract="0.70581346"
                           z3="8.19904"
                           zFract="0.99087722"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.68318"
                           xFract="0.52981743"
                           y3="7.17245"
                           yFract="0.81143348"
                           z3="1.2605"
                           zFract="0.152335"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01874"
                           xFract="0.34151604"
                           y3="5.94056"
                           yFract="0.67206732"
                           z3="2.55681"
                           zFract="0.30899773"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58028"
                           xFract="0.51817615"
                           y3="7.15862"
                           yFract="0.80986886"
                           z3="4.0999"
                           zFract="0.49548453"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17151"
                           xFract="0.35879921"
                           y3="5.86603"
                           yFract="0.6636356"
                           z3="5.50623"
                           zFract="0.6654435"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54606"
                           xFract="0.51430478"
                           y3="7.26008"
                           yFract="0.82134724"
                           z3="7.0843"
                           zFract="0.85615773"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.52229"
                           xFract="0.62474761"
                           y3="0.20978"
                           yFract="0.02373283"
                           z3="0.21915"
                           zFract="0.0264849"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52152"
                           xFract="0.85092446"
                           y3="1.50772"
                           yFract="0.17057135"
                           z3="1.22061"
                           zFract="0.14751418"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.45848"
                           xFract="0.61752866"
                           y3="0.10311"
                           yFract="0.01166504"
                           z3="2.50298"
                           zFract="0.30249223"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2880"
                           xFract="0.82450588"
                           y3="1.43692"
                           yFract="0.16256161"
                           z3="4.23995"
                           zFract="0.51240997"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84916"
                           xFract="0.66172706"
                           y3="8.69922"
                           yFract="0.98416"
                           z3="5.64898"
                           zFract="0.68269524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37427"
                           xFract="0.83426578"
                           y3="1.38458"
                           yFract="0.15664028"
                           z3="7.01288"
                           zFract="0.84752642"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73236"
                           xFract="0.64851324"
                           y3="2.64322"
                           yFract="0.29903272"
                           z3="0.03426"
                           zFract="0.00414042"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44057"
                           xFract="0.84176643"
                           y3="4.00468"
                           yFract="0.45305738"
                           z3="1.27516"
                           zFract="0.1541067"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9067"
                           xFract="0.66823667"
                           y3="2.81982"
                           yFract="0.31901182"
                           z3="2.59887"
                           zFract="0.3140808"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35093"
                           xFract="0.83162528"
                           y3="4.14455"
                           yFract="0.46888115"
                           z3="4.20362"
                           zFract="0.50801939"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94793"
                           xFract="0.67290111"
                           y3="2.92706"
                           yFract="0.3311441"
                           z3="5.70648"
                           zFract="0.68964428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48421"
                           xFract="0.84670351"
                           y3="4.51841"
                           yFract="0.51117668"
                           z3="6.8956"
                           zFract="0.8333528"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26642"
                           xFract="0.70893251"
                           y3="5.71026"
                           yFract="0.64601303"
                           z3="0.21708"
                           zFract="0.02623473"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25957"
                           xFract="0.82128954"
                           y3="7.77171"
                           yFract="0.87922895"
                           z3="1.38404"
                           zFract="0.16726516"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97881"
                           xFract="0.67639462"
                           y3="5.57779"
                           yFract="0.63102643"
                           z3="2.61544"
                           zFract="0.31608334"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19108"
                           xFract="0.81354113"
                           y3="7.56928"
                           yFract="0.85632764"
                           z3="3.90455"
                           zFract="0.47187593"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83983"
                           xFract="0.66067154"
                           y3="5.72227"
                           yFract="0.64737174"
                           z3="5.67903"
                           zFract="0.68632687"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15972"
                           xFract="0.80999331"
                           y3="7.59469"
                           yFract="0.85920233"
                           z3="7.19323"
                           zFract="0.86932223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s16s26s27s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s15s28s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s35s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.33261"
                           xFract="0.03762883"
                           y3="8.79437"
                           yFract="0.9949245"
                           z3="0.04685"
                           zFract="0.00566196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79138"
                           xFract="0.20266237"
                           y3="1.53927"
                           yFract="0.17414067"
                           z3="1.37345"
                           zFract="0.16598532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07878"
                           xFract="0.00891254"
                           y3="0.25086"
                           yFract="0.02838029"
                           z3="2.74268"
                           zFract="0.33146065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68035"
                           xFract="0.19010132"
                           y3="1.48808"
                           yFract="0.16834944"
                           z3="4.12484"
                           zFract="0.4984986"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79846"
                           xFract="0.99538721"
                           y3="8.73575"
                           yFract="0.98829271"
                           z3="5.52573"
                           zFract="0.66780013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75645"
                           xFract="0.19871067"
                           y3="1.2586"
                           yFract="0.14238791"
                           z3="6.76345"
                           zFract="0.8173821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20234"
                           xFract="0.02289113"
                           y3="2.85231"
                           yFract="0.32268748"
                           z3="8.1007"
                           zFract="0.97899255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22183"
                           xFract="0.13822805"
                           y3="4.3492"
                           yFract="0.49203361"
                           z3="1.24327"
                           zFract="0.1502527"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0783"
                           xFract="0.00885823"
                           y3="2.64738"
                           yFract="0.29950334"
                           z3="2.87878"
                           zFract="0.34790872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18456"
                           xFract="0.13401162"
                           y3="4.66462"
                           yFract="0.5277177"
                           z3="4.17585"
                           zFract="0.50466331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09685"
                           xFract="0.01095683"
                           y3="2.83366"
                           yFract="0.32057757"
                           z3="5.70905"
                           zFract="0.68995487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28781"
                           xFract="0.1456925"
                           y3="4.81934"
                           yFract="0.54522148"
                           z3="6.67801"
                           zFract="0.80705643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71356"
                           xFract="0.98578231"
                           y3="6.14624"
                           yFract="0.69533631"
                           z3="8.24379"
                           zFract="0.99628539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3592"
                           xFract="0.15376899"
                           y3="7.22455"
                           yFract="0.81732766"
                           z3="1.5298"
                           zFract="0.18488067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52756"
                           xFract="0.96473976"
                           y3="5.90762"
                           yFract="0.66834076"
                           z3="2.68165"
                           zFract="0.324085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37505"
                           xFract="0.15556213"
                           y3="7.43128"
                           yFract="0.84071543"
                           z3="4.02213"
                           zFract="0.48608581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.56445"
                           xFract="0.9689132"
                           y3="6.23979"
                           yFract="0.70591981"
                           z3="5.48638"
                           zFract="0.66304457"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49022"
                           xFract="0.16859154"
                           y3="7.33211"
                           yFract="0.82949613"
                           z3="6.69719"
                           zFract="0.80937439"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99818"
                           xFract="0.33919004"
                           y3="8.70618"
                           yFract="0.98494739"
                           z3="0.13532"
                           zFract="0.01635381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13013"
                           xFract="0.46724979"
                           y3="1.82915"
                           yFract="0.20693536"
                           z3="1.52392"
                           zFract="0.18417005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12755"
                           xFract="0.35382593"
                           y3="8.62218"
                           yFract="0.97544431"
                           z3="2.73599"
                           zFract="0.33065215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47926"
                           xFract="0.50674756"
                           y3="1.71837"
                           yFract="0.1944026"
                           z3="4.27226"
                           zFract="0.51631473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16313"
                           xFract="0.35785116"
                           y3="8.66992"
                           yFract="0.98084523"
                           z3="5.22575"
                           zFract="0.6315467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26028"
                           xFract="0.48197392"
                           y3="1.32339"
                           yFract="0.14971773"
                           z3="6.8559"
                           zFract="0.82855495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73979"
                           xFract="0.30995787"
                           y3="3.06374"
                           yFract="0.34660698"
                           z3="8.1337"
                           zFract="0.9829807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43339"
                           xFract="0.5015582"
                           y3="4.37015"
                           yFract="0.49440373"
                           z3="1.15194"
                           zFract="0.13921521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93568"
                           xFract="0.3321193"
                           y3="3.34161"
                           yFract="0.37804296"
                           z3="3.05992"
                           zFract="0.3698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7519"
                           xFract="0.53759186"
                           y3="4.37967"
                           yFract="0.49548074"
                           z3="4.19157"
                           zFract="0.50656311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8762"
                           xFract="0.3253902"
                           y3="3.10149"
                           yFract="0.35087771"
                           z3="5.61711"
                           zFract="0.67884366"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4186"
                           xFract="0.49988497"
                           y3="4.3018"
                           yFract="0.48667116"
                           z3="7.0483"
                           zFract="0.85180703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79473"
                           xFract="0.31617334"
                           y3="6.24091"
                           yFract="0.70604651"
                           z3="8.21036"
                           zFract="0.99224527"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.67097"
                           xFract="0.52843609"
                           y3="7.15317"
                           yFract="0.8092523"
                           z3="1.26078"
                           zFract="0.15236884"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04787"
                           xFract="0.34481157"
                           y3="5.93202"
                           yFract="0.67110118"
                           z3="2.55297"
                           zFract="0.30853366"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59041"
                           xFract="0.51932218"
                           y3="7.15027"
                           yFract="0.80892421"
                           z3="4.09552"
                           zFract="0.4949552"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.16274"
                           xFract="0.35780704"
                           y3="5.86161"
                           yFract="0.66313555"
                           z3="5.50256"
                           zFract="0.66499997"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54201"
                           xFract="0.51384659"
                           y3="7.24699"
                           yFract="0.81986634"
                           z3="7.08829"
                           zFract="0.85663994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.53849"
                           xFract="0.62658035"
                           y3="0.23578"
                           yFract="0.02667426"
                           z3="0.21824"
                           zFract="0.02637492"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.5112"
                           xFract="0.84975694"
                           y3="1.51921"
                           yFract="0.17187124"
                           z3="1.22224"
                           zFract="0.14771117"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.46382"
                           xFract="0.61813278"
                           y3="0.11242"
                           yFract="0.0127183"
                           z3="2.51171"
                           zFract="0.30354727"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2873"
                           xFract="0.82442669"
                           y3="1.42294"
                           yFract="0.16098002"
                           z3="4.25162"
                           zFract="0.51382033"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84592"
                           xFract="0.66136051"
                           y3="8.7106"
                           yFract="0.98544744"
                           z3="5.66744"
                           zFract="0.68492619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36385"
                           xFract="0.83308694"
                           y3="1.39017"
                           yFract="0.15727269"
                           z3="7.0229"
                           zFract="0.84873737"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72033"
                           xFract="0.64715227"
                           y3="2.65192"
                           yFract="0.30001696"
                           z3="0.01224"
                           zFract="0.00147924"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42963"
                           xFract="0.84052876"
                           y3="4.00686"
                           yFract="0.45330401"
                           z3="1.27134"
                           zFract="0.15364504"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90009"
                           xFract="0.66748887"
                           y3="2.82559"
                           yFract="0.3196646"
                           z3="2.59362"
                           zFract="0.31344633"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36207"
                           xFract="0.83288557"
                           y3="4.15522"
                           yFract="0.47008827"
                           z3="4.20813"
                           zFract="0.50856444"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95579"
                           xFract="0.67379032"
                           y3="2.92817"
                           yFract="0.33126967"
                           z3="5.71475"
                           zFract="0.69064373"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49241"
                           xFract="0.84763119"
                           y3="4.50929"
                           yFract="0.51014491"
                           z3="6.89082"
                           zFract="0.83277513"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26717"
                           xFract="0.70901736"
                           y3="5.70762"
                           yFract="0.64571436"
                           z3="0.21216"
                           zFract="0.02564014"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2680"
                           xFract="0.82224324"
                           y3="7.74325"
                           yFract="0.87600921"
                           z3="1.38407"
                           zFract="0.16726878"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96992"
                           xFract="0.67538888"
                           y3="5.57236"
                           yFract="0.63041213"
                           z3="2.62887"
                           zFract="0.31770639"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19831"
                           xFract="0.81435907"
                           y3="7.57265"
                           yFract="0.8567089"
                           z3="3.89562"
                           zFract="0.47079672"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84469"
                           xFract="0.66122136"
                           y3="5.72699"
                           yFract="0.64790573"
                           z3="5.6825"
                           zFract="0.68674623"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15813"
                           xFract="0.80981343"
                           y3="7.59949"
                           yFract="0.85974536"
                           z3="7.20093"
                           zFract="0.8702528"/>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a5 a17" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s4s10s20s22s26;s22s27;s4s6s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s16s26s27s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s20s26s37s38;s15s38s43;s20s22s26s28s38s40s43s44;s15s28s45;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32925"
                           xFract="0.0372487"
                           y3="8.80109"
                           yFract="0.99568475"
                           z3="0.0384"
                           zFract="0.00464075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79834"
                           xFract="0.20344977"
                           y3="1.54442"
                           yFract="0.17472329"
                           z3="1.37999"
                           zFract="0.1667757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08232"
                           xFract="0.00931302"
                           y3="0.25221"
                           yFract="0.02853302"
                           z3="2.73259"
                           zFract="0.33024125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69474"
                           xFract="0.19172929"
                           y3="1.49651"
                           yFract="0.16930314"
                           z3="4.11465"
                           zFract="0.49726711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81249"
                           xFract="0.99697445"
                           y3="8.75394"
                           yFract="0.99035058"
                           z3="5.51403"
                           zFract="0.66638615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74952"
                           xFract="0.19792666"
                           y3="1.24969"
                           yFract="0.14137991"
                           z3="6.75661"
                           zFract="0.81655547"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20092"
                           xFract="0.02273048"
                           y3="2.86687"
                           yFract="0.32433468"
                           z3="8.10371"
                           zFract="0.97935632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.21023"
                           xFract="0.13691572"
                           y3="4.35272"
                           yFract="0.49243184"
                           z3="1.25468"
                           zFract="0.15163163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06859"
                           xFract="0.00775972"
                           y3="2.6514"
                           yFract="0.29995814"
                           z3="2.8847"
                           zFract="0.34862417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19171"
                           xFract="0.13482051"
                           y3="4.65797"
                           yFract="0.52696538"
                           z3="4.18307"
                           zFract="0.50553586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09847"
                           xFract="0.01114011"
                           y3="2.83489"
                           yFract="0.32071672"
                           z3="5.70072"
                           zFract="0.68894817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2746"
                           xFract="0.14419802"
                           y3="4.81411"
                           yFract="0.5446298"
                           z3="6.6694"
                           zFract="0.80601589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70414"
                           xFract="0.9847166"
                           y3="6.14814"
                           yFract="0.69555126"
                           z3="8.24376"
                           zFract="0.99628176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35311"
                           xFract="0.15308002"
                           y3="7.22797"
                           yFract="0.81771457"
                           z3="1.51518"
                           zFract="0.1831138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52503"
                           xFract="0.96445354"
                           y3="5.88912"
                           yFract="0.66624781"
                           z3="2.68167"
                           zFract="0.32408742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37329"
                           xFract="0.15536302"
                           y3="7.43951"
                           yFract="0.84164651"
                           z3="4.0313"
                           zFract="0.48719403"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57086"
                           xFract="0.96963837"
                           y3="6.23474"
                           yFract="0.70534849"
                           z3="5.48493"
                           zFract="0.66286934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48439"
                           xFract="0.16793198"
                           y3="7.33154"
                           yFract="0.82943165"
                           z3="6.70215"
                           zFract="0.80997382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99145"
                           xFract="0.33842867"
                           y3="8.69824"
                           yFract="0.98404913"
                           z3="0.14801"
                           zFract="0.01788743"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13755"
                           xFract="0.46808923"
                           y3="1.82902"
                           yFract="0.20692066"
                           z3="1.51726"
                           zFract="0.18336517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12711"
                           xFract="0.35377615"
                           y3="8.6035"
                           yFract="0.973331"
                           z3="2.73327"
                           zFract="0.33032343"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46725"
                           xFract="0.50538884"
                           y3="1.71698"
                           yFract="0.19424535"
                           z3="4.27236"
                           zFract="0.51632681"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16199"
                           xFract="0.35772219"
                           y3="8.66348"
                           yFract="0.98011666"
                           z3="5.22505"
                           zFract="0.6314621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27116"
                           xFract="0.48320479"
                           y3="1.31826"
                           yFract="0.14913737"
                           z3="6.85384"
                           zFract="0.82830599"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74942"
                           xFract="0.31104733"
                           y3="3.05714"
                           yFract="0.34586031"
                           z3="8.1206"
                           zFract="0.98139752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43839"
                           xFract="0.50212385"
                           y3="4.37138"
                           yFract="0.49454288"
                           z3="1.15983"
                           zFract="0.14016874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92343"
                           xFract="0.33073343"
                           y3="3.34703"
                           yFract="0.37865614"
                           z3="3.05598"
                           zFract="0.36932384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74152"
                           xFract="0.53641755"
                           y3="4.38563"
                           yFract="0.49615501"
                           z3="4.18512"
                           zFract="0.50578361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88642"
                           xFract="0.32654641"
                           y3="3.1014"
                           yFract="0.35086753"
                           z3="5.61608"
                           zFract="0.67871918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4043"
                           xFract="0.49826719"
                           y3="4.31107"
                           yFract="0.48771989"
                           z3="7.05475"
                           zFract="0.85258653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79973"
                           xFract="0.316739"
                           y3="6.24014"
                           yFract="0.7059594"
                           z3="8.22248"
                           zFract="0.99371001"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65826"
                           xFract="0.52699818"
                           y3="7.13325"
                           yFract="0.80699871"
                           z3="1.26156"
                           zFract="0.1524631"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.07652"
                           xFract="0.3480528"
                           y3="5.92246"
                           yFract="0.67001963"
                           z3="2.55025"
                           zFract="0.30820494"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60139"
                           xFract="0.52056437"
                           y3="7.14188"
                           yFract="0.80797504"
                           z3="4.09048"
                           zFract="0.4943461"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.15355"
                           xFract="0.35676736"
                           y3="5.85703"
                           yFract="0.66261741"
                           z3="5.49866"
                           zFract="0.66452864"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53847"
                           xFract="0.5134461"
                           y3="7.23428"
                           yFract="0.81842843"
                           z3="7.09139"
                           zFract="0.85701458"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.55556"
                           xFract="0.62851151"
                           y3="0.26158"
                           yFract="0.02959306"
                           z3="0.21594"
                           zFract="0.02609696"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50074"
                           xFract="0.84857358"
                           y3="1.52975"
                           yFract="0.17306365"
                           z3="1.22419"
                           zFract="0.14794683"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.47087"
                           xFract="0.61893036"
                           y3="0.12258"
                           yFract="0.01386772"
                           z3="2.52299"
                           zFract="0.30491049"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28616"
                           xFract="0.82429772"
                           y3="1.4089"
                           yFract="0.15939165"
                           z3="4.2631"
                           zFract="0.51520772"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84228"
                           xFract="0.66094871"
                           y3="8.72278"
                           yFract="0.98682538"
                           z3="5.68444"
                           zFract="0.68698068"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35377"
                           xFract="0.83194657"
                           y3="1.39502"
                           yFract="0.15782138"
                           z3="7.03234"
                           zFract="0.84987822"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70926"
                           xFract="0.6458999"
                           y3="2.66179"
                           yFract="0.30113358"
                           z3="8.26424"
                           zFract="0.99875683"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42007"
                           xFract="0.83944722"
                           y3="4.00947"
                           yFract="0.45359929"
                           z3="1.26776"
                           zFract="0.15321239"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89408"
                           xFract="0.66680895"
                           y3="2.83155"
                           yFract="0.32033886"
                           z3="2.58957"
                           zFract="0.31295687"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37372"
                           xFract="0.83420355"
                           y3="4.16644"
                           yFract="0.47135761"
                           z3="4.2124"
                           zFract="0.50908048"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96368"
                           xFract="0.67468293"
                           y3="2.92896"
                           yFract="0.33135905"
                           z3="5.72356"
                           zFract="0.69170845"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5011"
                           xFract="0.84861431"
                           y3="4.49891"
                           yFract="0.5089706"
                           z3="6.88605"
                           zFract="0.83219866"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26685"
                           xFract="0.70898116"
                           y3="5.70572"
                           yFract="0.64549941"
                           z3="0.20632"
                           zFract="0.02493436"/>
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                           id="a50"
                           x3="7.27681"
                           xFract="0.82323993"
                           y3="7.71447"
                           yFract="0.87275328"
                           z3="1.38444"
                           zFract="0.1673135"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96203"
                           xFract="0.67449627"
                           y3="5.56789"
                           yFract="0.62990643"
                           z3="2.64242"
                           zFract="0.31934395"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20507"
                           xFract="0.81512385"
                           y3="7.57608"
                           yFract="0.85709694"
                           z3="3.88702"
                           zFract="0.46975738"/>
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                           id="a53"
                           x3="5.85076"
                           xFract="0.66190807"
                           y3="5.73306"
                           yFract="0.64859244"
                           z3="5.68608"
                           zFract="0.68717888"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15696"
                           xFract="0.80968107"
                           y3="7.60419"
                           yFract="0.86027708"
                           z3="7.20811"
                           zFract="0.87112052"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s4s8s10s20s22s26;s22s27;s4s6s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s21s26s27s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s28s45;s22s24s28s30s40s42s43s46;s13s17s47;s26s32s44;s15s32s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32519"
                           xFract="0.03678939"
                           y3="8.80832"
                           yFract="0.99650269"
                           z3="0.02982"
                           zFract="0.00360383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80371"
                           xFract="0.20405729"
                           y3="1.54948"
                           yFract="0.17529574"
                           z3="1.38738"
                           zFract="0.1676688"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08583"
                           xFract="0.00971012"
                           y3="0.2525"
                           yFract="0.02856583"
                           z3="2.72256"
                           zFract="0.32902909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70942"
                           xFract="0.19339007"
                           y3="1.50415"
                           yFract="0.17016747"
                           z3="4.10517"
                           zFract="0.49612143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82584"
                           xFract="0.99848477"
                           y3="8.77288"
                           yFract="0.9924933"
                           z3="5.50242"
                           zFract="0.66498305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74215"
                           xFract="0.19709288"
                           y3="1.2406"
                           yFract="0.14035154"
                           z3="6.74977"
                           zFract="0.81572883"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19953"
                           xFract="0.02257322"
                           y3="2.88045"
                           yFract="0.32587102"
                           z3="8.1063"
                           zFract="0.97966933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.19956"
                           xFract="0.1357086"
                           y3="4.35754"
                           yFract="0.49297713"
                           z3="1.26729"
                           zFract="0.15315559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05889"
                           xFract="0.00666234"
                           y3="2.65716"
                           yFract="0.30060978"
                           z3="2.89026"
                           zFract="0.34929611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19907"
                           xFract="0.13565316"
                           y3="4.65132"
                           yFract="0.52621305"
                           z3="4.19005"
                           zFract="0.50637942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10021"
                           xFract="0.01133696"
                           y3="2.83574"
                           yFract="0.32081288"
                           z3="5.69123"
                           zFract="0.68780128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.26192"
                           xFract="0.14276351"
                           y3="4.80803"
                           yFract="0.54394196"
                           z3="6.66192"
                           zFract="0.80511191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69536"
                           xFract="0.98372331"
                           y3="6.14932"
                           yFract="0.69568476"
                           z3="8.24421"
                           zFract="0.99633614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34694"
                           xFract="0.15238199"
                           y3="7.23201"
                           yFract="0.81817162"
                           z3="1.50133"
                           zFract="0.18143999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52248"
                           xFract="0.96416505"
                           y3="5.87048"
                           yFract="0.66413903"
                           z3="2.6816"
                           zFract="0.32407896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37184"
                           xFract="0.15519898"
                           y3="7.44663"
                           yFract="0.84245201"
                           z3="4.04037"
                           zFract="0.48829017"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57616"
                           xFract="0.97023797"
                           y3="6.22952"
                           yFract="0.70475794"
                           z3="5.48292"
                           zFract="0.66262642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47903"
                           xFract="0.16732559"
                           y3="7.33192"
                           yFract="0.82947464"
                           z3="6.70659"
                           zFract="0.81051041"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98474"
                           xFract="0.33766955"
                           y3="8.6903"
                           yFract="0.98315086"
                           z3="0.16048"
                           zFract="0.01939446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.14368"
                           xFract="0.46878273"
                           y3="1.82824"
                           yFract="0.20683241"
                           z3="1.51053"
                           zFract="0.18255183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12589"
                           xFract="0.35363813"
                           y3="8.58544"
                           yFract="0.97128784"
                           z3="2.73035"
                           zFract="0.32997054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45504"
                           xFract="0.5040075"
                           y3="1.71495"
                           yFract="0.19401569"
                           z3="4.27199"
                           zFract="0.5162821"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1607"
                           xFract="0.35757625"
                           y3="8.65684"
                           yFract="0.97936546"
                           z3="5.22531"
                           zFract="0.63149352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28125"
                           xFract="0.4843463"
                           y3="1.3141"
                           yFract="0.14866674"
                           z3="6.85116"
                           zFract="0.8279821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75886"
                           xFract="0.3121153"
                           y3="3.0508"
                           yFract="0.34514305"
                           z3="8.10746"
                           zFract="0.97980952"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44251"
                           xFract="0.50258996"
                           y3="4.37284"
                           yFract="0.49470805"
                           z3="1.16857"
                           zFract="0.141225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91074"
                           xFract="0.32929778"
                           y3="3.35233"
                           yFract="0.37925574"
                           z3="3.0511"
                           zFract="0.36873408"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.72988"
                           xFract="0.5351007"
                           y3="4.39084"
                           yFract="0.49674443"
                           z3="4.17891"
                           zFract="0.50503312"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89624"
                           xFract="0.32765737"
                           y3="3.10187"
                           yFract="0.3509207"
                           z3="5.61443"
                           zFract="0.67851978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39057"
                           xFract="0.49671388"
                           y3="4.3216"
                           yFract="0.48891117"
                           z3="7.06042"
                           zFract="0.85327177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80471"
                           xFract="0.3173024"
                           y3="6.23647"
                           yFract="0.70554421"
                           z3="8.23521"
                           zFract="0.99524847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64548"
                           xFract="0.52555236"
                           y3="7.11325"
                           yFract="0.80473607"
                           z3="1.26275"
                           zFract="0.15260692"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10428"
                           xFract="0.35119335"
                           y3="5.91198"
                           yFract="0.66883401"
                           z3="2.5487"
                           zFract="0.30801762"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61314"
                           xFract="0.52189367"
                           y3="7.13357"
                           yFract="0.80703491"
                           z3="4.08494"
                           zFract="0.49367658"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14399"
                           xFract="0.35568582"
                           y3="5.85237"
                           yFract="0.66209021"
                           z3="5.49453"
                           zFract="0.66402952"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53551"
                           xFract="0.51311123"
                           y3="7.2221"
                           yFract="0.81705048"
                           z3="7.09359"
                           zFract="0.85728046"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.5733"
                           xFract="0.63051847"
                           y3="0.2866"
                           yFract="0.03242363"
                           z3="0.21258"
                           zFract="0.0256909"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49022"
                           xFract="0.84738343"
                           y3="1.5393"
                           yFract="0.17414406"
                           z3="1.22648"
                           zFract="0.14822358"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.47955"
                           xFract="0.61991235"
                           y3="0.13333"
                           yFract="0.01508389"
                           z3="2.53649"
                           zFract="0.30654201"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28454"
                           xFract="0.82411444"
                           y3="1.39494"
                           yFract="0.15781233"
                           z3="4.27425"
                           zFract="0.51655523"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83828"
                           xFract="0.66049618"
                           y3="8.73555"
                           yFract="0.98827008"
                           z3="5.69984"
                           zFract="0.68884182"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34427"
                           xFract="0.83087182"
                           y3="1.39912"
                           yFract="0.15828522"
                           z3="7.04112"
                           zFract="0.85093931"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6992"
                           xFract="0.64476179"
                           y3="2.67289"
                           yFract="0.30238934"
                           z3="8.24143"
                           zFract="0.99600017"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41193"
                           xFract="0.83852633"
                           y3="4.01248"
                           yFract="0.45393981"
                           z3="1.26442"
                           zFract="0.15280874"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8887"
                           xFract="0.6662003"
                           y3="2.83767"
                           yFract="0.32103123"
                           z3="2.58685"
                           zFract="0.31262815"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38569"
                           xFract="0.83555774"
                           y3="4.1781"
                           yFract="0.47267673"
                           z3="4.21645"
                           zFract="0.50956993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97143"
                           xFract="0.67555971"
                           y3="2.92952"
                           yFract="0.3314224"
                           z3="5.73267"
                           zFract="0.69280942"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51016"
                           xFract="0.84963928"
                           y3="4.48738"
                           yFract="0.50766619"
                           z3="6.88134"
                           zFract="0.83162944"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26543"
                           xFract="0.70882051"
                           y3="5.70452"
                           yFract="0.64536365"
                           z3="0.19955"
                           zFract="0.02411618"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28582"
                           xFract="0.82425925"
                           y3="7.68564"
                           yFract="0.86949168"
                           z3="1.38517"
                           zFract="0.16740172"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95531"
                           xFract="0.67373602"
                           y3="5.56444"
                           yFract="0.62951612"
                           z3="2.65591"
                           zFract="0.32097425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21134"
                           xFract="0.81583318"
                           y3="7.57957"
                           yFract="0.85749177"
                           z3="3.87887"
                           zFract="0.46877243"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85799"
                           xFract="0.66272602"
                           y3="5.74032"
                           yFract="0.64941378"
                           z3="5.68973"
                           zFract="0.68762"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1562"
                           xFract="0.80959509"
                           y3="7.60883"
                           yFract="0.86080201"
                           z3="7.21467"
                           zFract="0.87191332"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s4s8s10s20s22s26;s27;s4s6s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s21s26s27s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s17s28s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.32039"
                           xFract="0.03624636"
                           y3="8.8161"
                           yFract="0.99738286"
                           z3="0.02119"
                           zFract="0.00256087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80746"
                           xFract="0.20448153"
                           y3="1.55449"
                           yFract="0.17586253"
                           z3="1.39554"
                           zFract="0.16865496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08928"
                           xFract="0.01010042"
                           y3="0.2518"
                           yFract="0.02848663"
                           z3="2.71263"
                           zFract="0.32782902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72429"
                           xFract="0.19507234"
                           y3="1.51093"
                           yFract="0.1709345"
                           z3="4.0964"
                           zFract="0.49506155"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83845"
                           xFract="0.99991136"
                           y3="8.79242"
                           yFract="0.9947039"
                           z3="5.4910"
                           zFract="0.66360291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73448"
                           xFract="0.19622516"
                           y3="1.23145"
                           yFract="0.13931638"
                           z3="6.74298"
                           zFract="0.81490824"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19822"
                           xFract="0.02242502"
                           y3="2.89292"
                           yFract="0.32728177"
                           z3="8.10843"
                           zFract="0.97992675"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18995"
                           xFract="0.1346214"
                           y3="4.36357"
                           yFract="0.49365932"
                           z3="1.28099"
                           zFract="0.15481127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04923"
                           xFract="0.00556949"
                           y3="2.66452"
                           yFract="0.30144243"
                           z3="2.89547"
                           zFract="0.34992576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.20659"
                           xFract="0.13650392"
                           y3="4.64471"
                           yFract="0.52546525"
                           z3="4.19671"
                           zFract="0.5071843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10206"
                           xFract="0.01154625"
                           y3="2.8361"
                           yFract="0.32085361"
                           z3="5.68067"
                           zFract="0.68652507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24991"
                           xFract="0.14140479"
                           y3="4.80117"
                           yFract="0.54316588"
                           z3="6.65567"
                           zFract="0.80435658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6873"
                           xFract="0.98281146"
                           y3="6.14971"
                           yFract="0.69572888"
                           z3="8.24507"
                           zFract="0.99644008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34074"
                           xFract="0.15168057"
                           y3="7.23654"
                           yFract="0.81868411"
                           z3="1.48849"
                           zFract="0.17988824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51997"
                           xFract="0.96388109"
                           y3="5.85186"
                           yFract="0.66203252"
                           z3="2.68149"
                           zFract="0.32406567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37066"
                           xFract="0.15506548"
                           y3="7.45254"
                           yFract="0.84312062"
                           z3="4.04918"
                           zFract="0.48935488"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58026"
                           xFract="0.97070181"
                           y3="6.22427"
                           yFract="0.704164"
                           z3="5.48031"
                           zFract="0.662311"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4742"
                           xFract="0.16677917"
                           y3="7.33316"
                           yFract="0.82961492"
                           z3="6.71058"
                           zFract="0.81099261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97817"
                           xFract="0.33692627"
                           y3="8.68244"
                           yFract="0.98226164"
                           z3="0.17261"
                           zFract="0.02086041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1485"
                           xFract="0.46932802"
                           y3="1.8268"
                           yFract="0.2066695"
                           z3="1.50376"
                           zFract="0.18173366"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12398"
                           xFract="0.35342205"
                           y3="8.56807"
                           yFract="0.96932274"
                           z3="2.72724"
                           zFract="0.32959468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44274"
                           xFract="0.50261598"
                           y3="1.71236"
                           yFract="0.19372268"
                           z3="4.27114"
                           zFract="0.51617937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15932"
                           xFract="0.35742013"
                           y3="8.65001"
                           yFract="0.97859277"
                           z3="5.22652"
                           zFract="0.63163975"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29027"
                           xFract="0.48536675"
                           y3="1.31086"
                           yFract="0.14830019"
                           z3="6.84786"
                           zFract="0.82758329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76791"
                           xFract="0.31313914"
                           y3="3.04468"
                           yFract="0.34445068"
                           z3="8.09448"
                           zFract="0.97824085"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44576"
                           xFract="0.50295764"
                           y3="4.37444"
                           yFract="0.49488906"
                           z3="1.17801"
                           zFract="0.14236585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89773"
                           xFract="0.32782594"
                           y3="3.35747"
                           yFract="0.37983723"
                           z3="3.04521"
                           zFract="0.36802226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71711"
                           xFract="0.533656"
                           y3="4.39523"
                           yFract="0.49724108"
                           z3="4.17317"
                           zFract="0.50433942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90559"
                           xFract="0.32871515"
                           y3="3.10284"
                           yFract="0.35103044"
                           z3="5.61219"
                           zFract="0.67824907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37751"
                           xFract="0.49523638"
                           y3="4.33351"
                           yFract="0.49025857"
                           z3="7.06523"
                           zFract="0.85385307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80949"
                           xFract="0.31784317"
                           y3="6.22987"
                           yFract="0.70479754"
                           z3="8.24835"
                           zFract="0.99683647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63307"
                           xFract="0.52414839"
                           y3="7.09374"
                           yFract="0.80252886"
                           z3="1.2643"
                           zFract="0.15279424"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.13075"
                           xFract="0.35418795"
                           y3="5.90065"
                           yFract="0.66755223"
                           z3="2.5484"
                           zFract="0.30798136"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62557"
                           xFract="0.5232999"
                           y3="7.12547"
                           yFract="0.80611854"
                           z3="4.07905"
                           zFract="0.49296475"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1341"
                           xFract="0.35456694"
                           y3="5.84772"
                           yFract="0.66156415"
                           z3="5.49018"
                           zFract="0.66350381"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53314"
                           xFract="0.51284311"
                           y3="7.21056"
                           yFract="0.81574494"
                           z3="7.09494"
                           zFract="0.85744361"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.59154"
                           xFract="0.632582"
                           y3="0.31036"
                           yFract="0.03511164"
                           z3="0.20849"
                           zFract="0.02519661"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.47973"
                           xFract="0.84619668"
                           y3="1.54783"
                           yFract="0.17510907"
                           z3="1.22912"
                           zFract="0.14854264"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.48973"
                           xFract="0.62106403"
                           y3="0.14444"
                           yFract="0.01634078"
                           z3="2.55186"
                           zFract="0.30839951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28243"
                           xFract="0.82387574"
                           y3="1.38118"
                           yFract="0.15625563"
                           z3="4.28497"
                           zFract="0.51785077"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83396"
                           xFract="0.66000745"
                           y3="8.74871"
                           yFract="0.9897589"
                           z3="5.71354"
                           zFract="0.6904975"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33554"
                           xFract="0.82988417"
                           y3="1.40249"
                           yFract="0.15866647"
                           z3="7.04916"
                           zFract="0.85191096"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69018"
                           xFract="0.64374134"
                           y3="2.68531"
                           yFract="0.30379444"
                           z3="8.21858"
                           zFract="0.99323869"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40518"
                           xFract="0.83776269"
                           y3="4.01588"
                           yFract="0.45432446"
                           z3="1.26133"
                           zFract="0.15243531"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88399"
                           xFract="0.66566745"
                           y3="2.84392"
                           yFract="0.3217383"
                           z3="2.58559"
                           zFract="0.31247588"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39783"
                           xFract="0.83693117"
                           y3="4.1901"
                           yFract="0.47403432"
                           z3="4.22031"
                           zFract="0.51003642"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97891"
                           xFract="0.67640593"
                           y3="2.92995"
                           yFract="0.33147105"
                           z3="5.74181"
                           zFract="0.69391401"/>
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                           id="a48"
                           x3="7.51951"
                           xFract="0.85069707"
                           y3="4.47487"
                           yFract="0.50625091"
                           z3="6.87674"
                           zFract="0.83107352"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26288"
                           xFract="0.70853202"
                           y3="5.70398"
                           yFract="0.64530256"
                           z3="0.19187"
                           zFract="0.02318803"/>
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                           id="a50"
                           x3="7.29489"
                           xFract="0.82528536"
                           y3="7.65699"
                           yFract="0.86625045"
                           z3="1.38632"
                           zFract="0.1675407"/>
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                           id="a51"
                           x3="5.94989"
                           xFract="0.67312284"
                           y3="5.56205"
                           yFract="0.62924574"
                           z3="2.66915"
                           zFract="0.32257434"/>
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                           id="a52"
                           x3="7.21716"
                           xFract="0.81649161"
                           y3="7.58311"
                           yFract="0.85789226"
                           z3="3.87126"
                           zFract="0.46785274"/>
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                           id="a53"
                           x3="5.86631"
                           xFract="0.66366727"
                           y3="5.74858"
                           yFract="0.65034825"
                           z3="5.69341"
                           zFract="0.68806473"/>
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                           id="a54"
                           x3="7.15585"
                           xFract="0.80955549"
                           y3="7.61342"
                           yFract="0.86132129"
                           z3="7.2205"
                           zFract="0.87261789"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s14;s5;s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s21s26s27s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s17s28s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s5s15s17s34s41s50s51;s28s30s34s36s46s48;s5s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.31484"
                           xFract="0.03561847"
                           y3="8.82442"
                           yFract="0.99832412"
                           z3="0.01262"
                           zFract="0.00152516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80963"
                           xFract="0.20472703"
                           y3="1.55947"
                           yFract="0.17642593"
                           z3="1.40439"
                           zFract="0.16972451"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09265"
                           xFract="0.01048168"
                           y3="0.25022"
                           yFract="0.02830788"
                           z3="2.70284"
                           zFract="0.32664587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73924"
                           xFract="0.19676367"
                           y3="1.5168"
                           yFract="0.17159859"
                           z3="4.0883"
                           zFract="0.49408264"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01103"
                           xFract="0.00124785"
                           y3="8.8124"
                           yFract="0.99696427"
                           z3="5.47984"
                           zFract="0.66225419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72667"
                           xFract="0.1953416"
                           y3="1.22237"
                           yFract="0.13828914"
                           z3="6.73628"
                           zFract="0.81409853"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19704"
                           xFract="0.02229153"
                           y3="2.90418"
                           yFract="0.32855564"
                           z3="8.11007"
                           zFract="0.98012494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18148"
                           xFract="0.13366317"
                           y3="4.37072"
                           yFract="0.49446821"
                           z3="1.29565"
                           zFract="0.15658297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03966"
                           xFract="0.00448681"
                           y3="2.67333"
                           yFract="0.30243912"
                           z3="2.90036"
                           zFract="0.35051673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21423"
                           xFract="0.13736825"
                           y3="4.63821"
                           yFract="0.52472989"
                           z3="4.20301"
                           zFract="0.50794567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10401"
                           xFract="0.01176686"
                           y3="2.83586"
                           yFract="0.32082646"
                           z3="5.66914"
                           zFract="0.68513164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2387"
                           xFract="0.14013659"
                           y3="4.79359"
                           yFract="0.54230833"
                           z3="6.65077"
                           zFract="0.8037644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68002"
                           xFract="0.98198786"
                           y3="6.1492"
                           yFract="0.69567118"
                           z3="8.24626"
                           zFract="0.99658389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33453"
                           xFract="0.15097802"
                           y3="7.24141"
                           yFract="0.81923506"
                           z3="1.47683"
                           zFract="0.17847909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51757"
                           xFract="0.96360957"
                           y3="5.83337"
                           yFract="0.65994071"
                           z3="2.68135"
                           zFract="0.32404875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36976"
                           xFract="0.15496366"
                           y3="7.45718"
                           yFract="0.84364555"
                           z3="4.05759"
                           zFract="0.49037125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58314"
                           xFract="0.97102763"
                           y3="6.21911"
                           yFract="0.70358024"
                           z3="5.47712"
                           zFract="0.66192547"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46995"
                           xFract="0.16629836"
                           y3="7.33518"
                           yFract="0.82984345"
                           z3="6.71419"
                           zFract="0.81142889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97183"
                           xFract="0.33620902"
                           y3="8.67478"
                           yFract="0.98139505"
                           z3="0.18429"
                           zFract="0.02227197"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1520"
                           xFract="0.46972399"
                           y3="1.82471"
                           yFract="0.20643306"
                           z3="1.4970"
                           zFract="0.18091669"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1215"
                           xFract="0.35314148"
                           y3="8.55143"
                           yFract="0.96744022"
                           z3="2.72396"
                           zFract="0.32919829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43045"
                           xFract="0.50122559"
                           y3="1.70929"
                           yFract="0.19337536"
                           z3="4.26982"
                           zFract="0.51601985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15792"
                           xFract="0.35726175"
                           y3="8.64295"
                           yFract="0.97779406"
                           z3="5.22863"
                           zFract="0.63189475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29796"
                           xFract="0.48623673"
                           y3="1.30856"
                           yFract="0.14803999"
                           z3="6.84397"
                           zFract="0.82711317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7764"
                           xFract="0.31409963"
                           y3="3.03872"
                           yFract="0.34377641"
                           z3="8.08181"
                           zFract="0.97670964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44817"
                           xFract="0.50323029"
                           y3="4.37606"
                           yFract="0.49507234"
                           z3="1.18799"
                           zFract="0.14357196"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88454"
                           xFract="0.32633373"
                           y3="3.36241"
                           yFract="0.38039611"
                           z3="3.03829"
                           zFract="0.36718596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7033"
                           xFract="0.53209365"
                           y3="4.39875"
                           yFract="0.4976393"
                           z3="4.16811"
                           zFract="0.50372791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9144"
                           xFract="0.32971185"
                           y3="3.10429"
                           yFract="0.35119448"
                           z3="5.6094"
                           zFract="0.67791189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36524"
                           xFract="0.49384825"
                           y3="4.34688"
                           yFract="0.49177115"
                           z3="7.06909"
                           zFract="0.85431956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81387"
                           xFract="0.31833869"
                           y3="6.22036"
                           yFract="0.70372165"
                           z3="8.2617"
                           zFract="0.99844986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62141"
                           xFract="0.52282927"
                           y3="7.07519"
                           yFract="0.80043026"
                           z3="1.26613"
                           zFract="0.1530154"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.15556"
                           xFract="0.35699476"
                           y3="5.88855"
                           yFract="0.66618333"
                           z3="2.54946"
                           zFract="0.30810947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63859"
                           xFract="0.52477288"
                           y3="7.1177"
                           yFract="0.8052395"
                           z3="4.07297"
                           zFract="0.49222997"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12394"
                           xFract="0.35341752"
                           y3="5.84317"
                           yFract="0.6610494"
                           z3="5.4856"
                           zFract="0.66295031"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53139"
                           xFract="0.51264513"
                           y3="7.19979"
                           yFract="0.81452651"
                           z3="7.09544"
                           zFract="0.85750403"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.61011"
                           xFract="0.63468286"
                           y3="0.33244"
                           yFract="0.0376096"
                           z3="0.20397"
                           zFract="0.02465035"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46939"
                           xFract="0.84502689"
                           y3="1.55534"
                           yFract="0.1759587"
                           z3="1.23213"
                           zFract="0.1489064"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.50131"
                           xFract="0.6223741"
                           y3="0.15573"
                           yFract="0.01761804"
                           z3="2.56878"
                           zFract="0.31044434"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2798"
                           xFract="0.8235782"
                           y3="1.36774"
                           yFract="0.15473514"
                           z3="4.29513"
                           zFract="0.51907863"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82939"
                           xFract="0.65949044"
                           y3="8.76206"
                           yFract="0.99126921"
                           z3="5.72544"
                           zFract="0.69193565"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3278"
                           xFract="0.82900853"
                           y3="1.40516"
                           yFract="0.15896853"
                           z3="7.05638"
                           zFract="0.85278352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68221"
                           xFract="0.64283968"
                           y3="2.69911"
                           yFract="0.30535566"
                           z3="8.19594"
                           zFract="0.99050258"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39979"
                           xFract="0.8371529"
                           y3="4.01964"
                           yFract="0.45474984"
                           z3="1.2585"
                           zFract="0.15209329"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87995"
                           xFract="0.66521039"
                           y3="2.85025"
                           yFract="0.32245443"
                           z3="2.58584"
                           zFract="0.31250609"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40997"
                           xFract="0.83830459"
                           y3="4.20235"
                           yFract="0.47542018"
                           z3="4.22405"
                           zFract="0.51048841"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98598"
                           xFract="0.67720578"
                           y3="2.93032"
                           yFract="0.33151291"
                           z3="5.7507"
                           zFract="0.69498839"/>
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                           id="a48"
                           x3="7.52902"
                           xFract="0.85177295"
                           y3="4.46153"
                           yFract="0.50474173"
                           z3="6.8723"
                           zFract="0.83053693"/>
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                           id="a49"
                           x3="6.25918"
                           xFract="0.70811344"
                           y3="5.70402"
                           yFract="0.64530708"
                           z3="0.18327"
                           zFract="0.0221487"/>
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                           id="a50"
                           x3="7.30387"
                           xFract="0.82630128"
                           y3="7.62878"
                           yFract="0.863059"
                           z3="1.38791"
                           zFract="0.16773286"/>
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                           id="a51"
                           x3="5.94593"
                           xFract="0.67267484"
                           y3="5.56074"
                           yFract="0.62909753"
                           z3="2.68197"
                           zFract="0.32412368"/>
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                           id="a52"
                           x3="7.22255"
                           xFract="0.81710139"
                           y3="7.58668"
                           yFract="0.85829614"
                           z3="3.8643"
                           zFract="0.46701161"/>
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                           id="a53"
                           x3="5.87567"
                           xFract="0.66472619"
                           y3="5.75766"
                           yFract="0.65137548"
                           z3="5.69706"
                           zFract="0.68850585"/>
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                           id="a54"
                           x3="7.1559"
                           xFract="0.80956115"
                           y3="7.6180"
                           yFract="0.86183943"
                           z3="7.22552"
                           zFract="0.87322457"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s4;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;s1;;s5s14;;s5s12s16;s1s14;s2;s14s16s19;;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s12s18;s19s21;s14s21s26s27s28s32;s21s23s33;s10s12s18s28s30s34;s31s35;s20;s37;s20s22s37;;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s15s17s34s41s50s51;s28s30s34s36s46s48;s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.3085"
                           xFract="0.03490122"
                           y3="8.83328"
                           yFract="0.99932647"
                           z3="0.00418"
                           zFract="0.00050516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81023"
                           xFract="0.20479491"
                           y3="1.56445"
                           yFract="0.17698933"
                           z3="1.41383"
                           zFract="0.17086536"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09591"
                           xFract="0.01085049"
                           y3="0.24785"
                           yFract="0.02803976"
                           z3="2.69323"
                           zFract="0.32548448"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75416"
                           xFract="0.1984516"
                           y3="1.52171"
                           yFract="0.17215407"
                           z3="4.08084"
                           zFract="0.49318108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02204"
                           xFract="0.00249343"
                           y3="8.83266"
                           yFract="0.99925633"
                           z3="5.46903"
                           zFract="0.66094778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7189"
                           xFract="0.19446256"
                           y3="1.2135"
                           yFract="0.13728566"
                           z3="6.72971"
                           zFract="0.81330453"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19605"
                           xFract="0.02217952"
                           y3="2.91415"
                           yFract="0.32968356"
                           z3="8.11122"
                           zFract="0.98026393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17421"
                           xFract="0.1328407"
                           y3="4.37888"
                           yFract="0.49539137"
                           z3="1.31115"
                           zFract="0.15845619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03021"
                           xFract="0.00341772"
                           y3="2.68342"
                           yFract="0.30358062"
                           z3="2.90494"
                           zFract="0.35107023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22192"
                           xFract="0.13823823"
                           y3="4.63188"
                           yFract="0.52401376"
                           z3="4.2089"
                           zFract="0.50865749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10606"
                           xFract="0.01199878"
                           y3="2.83491"
                           yFract="0.32071899"
                           z3="5.65673"
                           zFract="0.68363185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2284"
                           xFract="0.13897133"
                           y3="4.78536"
                           yFract="0.54137726"
                           z3="6.64728"
                           zFract="0.80334263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67359"
                           xFract="0.98126042"
                           y3="6.14772"
                           yFract="0.69550374"
                           z3="8.24768"
                           zFract="0.9967555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32833"
                           xFract="0.1502766"
                           y3="7.24652"
                           yFract="0.81981317"
                           z3="1.46649"
                           zFract="0.17722947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51533"
                           xFract="0.96335616"
                           y3="5.81516"
                           yFract="0.65788057"
                           z3="2.68123"
                           zFract="0.32403424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36909"
                           xFract="0.15488786"
                           y3="7.46052"
                           yFract="0.84402341"
                           z3="4.06551"
                           zFract="0.49132841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58477"
                           xFract="0.97121204"
                           y3="6.21416"
                           yFract="0.70302023"
                           z3="5.47337"
                           zFract="0.66147228"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46631"
                           xFract="0.16588656"
                           y3="7.33786"
                           yFract="0.83014664"
                           z3="6.71748"
                           zFract="0.8118265"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96579"
                           xFract="0.3355257"
                           y3="8.6674"
                           yFract="0.98056014"
                           z3="0.19539"
                           zFract="0.02361344"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.15423"
                           xFract="0.46997627"
                           y3="1.82198"
                           yFract="0.20612421"
                           z3="1.49027"
                           zFract="0.18010335"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11856"
                           xFract="0.35280887"
                           y3="8.53559"
                           yFract="0.96564821"
                           z3="2.72054"
                           zFract="0.32878497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41826"
                           xFract="0.49984651"
                           y3="1.70579"
                           yFract="0.1929794"
                           z3="4.26803"
                           zFract="0.51580352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15658"
                           xFract="0.35711015"
                           y3="8.63564"
                           yFract="0.97696706"
                           z3="5.2316"
                           zFract="0.63225369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3041"
                           xFract="0.48693136"
                           y3="1.30717"
                           yFract="0.14788273"
                           z3="6.83954"
                           zFract="0.82657779"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78417"
                           xFract="0.31497867"
                           y3="3.03286"
                           yFract="0.34311346"
                           z3="8.06962"
                           zFract="0.97523645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4498"
                           xFract="0.50341469"
                           y3="4.37757"
                           yFract="0.49524317"
                           z3="1.19836"
                           zFract="0.1448252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8713"
                           xFract="0.32483586"
                           y3="3.3671"
                           yFract="0.38092669"
                           z3="3.03029"
                           zFract="0.36621913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68857"
                           xFract="0.53042721"
                           y3="4.40135"
                           yFract="0.49793345"
                           z3="4.16392"
                           zFract="0.50322153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92263"
                           xFract="0.33064292"
                           y3="3.10618"
                           yFract="0.3514083"
                           z3="5.60607"
                           zFract="0.67750945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35384"
                           xFract="0.49255855"
                           y3="4.36182"
                           yFract="0.49346134"
                           z3="7.07196"
                           zFract="0.85466641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81772"
                           xFract="0.31877425"
                           y3="6.20797"
                           yFract="0.70231995"
                           z3="0.00053"
                           zFract="0.00006405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61087"
                           xFract="0.52163686"
                           y3="7.05802"
                           yFract="0.79848779"
                           z3="1.26816"
                           zFract="0.15326073"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.17838"
                           xFract="0.35957643"
                           y3="5.87571"
                           yFract="0.66473071"
                           z3="2.55199"
                           zFract="0.30841522"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65208"
                           xFract="0.52629903"
                           y3="7.1104"
                           yFract="0.80441364"
                           z3="4.06683"
                           zFract="0.49148793"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11355"
                           xFract="0.35224208"
                           y3="5.83882"
                           yFract="0.66055728"
                           z3="5.48081"
                           zFract="0.66237142"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53022"
                           xFract="0.51251276"
                           y3="7.18986"
                           yFract="0.81340311"
                           z3="7.09516"
                           zFract="0.85747019"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6288"
                           xFract="0.6367973"
                           y3="0.3525"
                           yFract="0.03987902"
                           z3="0.19929"
                           zFract="0.02408476"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.45929"
                           xFract="0.84388426"
                           y3="1.56189"
                           yFract="0.17669971"
                           z3="1.23554"
                           zFract="0.14931851"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.51414"
                           xFract="0.62382558"
                           y3="0.16703"
                           yFract="0.01889643"
                           z3="2.58695"
                           zFract="0.31264024"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27664"
                           xFract="0.8232207"
                           y3="1.35475"
                           yFract="0.15326555"
                           z3="4.30463"
                           zFract="0.52022674"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82461"
                           xFract="0.65894967"
                           y3="8.77539"
                           yFract="0.99277726"
                           z3="5.73546"
                           zFract="0.6931466"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32125"
                           xFract="0.82826752"
                           y3="1.40718"
                           yFract="0.15919706"
                           z3="7.06272"
                           zFract="0.85354973"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67529"
                           xFract="0.6420568"
                           y3="2.71432"
                           yFract="0.3070764"
                           z3="8.17379"
                           zFract="0.98782569"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39571"
                           xFract="0.83669133"
                           y3="4.02375"
                           yFract="0.45521481"
                           z3="1.25591"
                           zFract="0.15178028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87659"
                           xFract="0.66483027"
                           y3="2.85663"
                           yFract="0.32317621"
                           z3="2.58765"
                           zFract="0.31272484"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42196"
                           xFract="0.83966104"
                           y3="4.21475"
                           yFract="0.47682302"
                           z3="4.22769"
                           zFract="0.51092832"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99251"
                           xFract="0.67794453"
                           y3="2.9307"
                           yFract="0.3315559"
                           z3="5.75908"
                           zFract="0.69600114"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5386"
                           xFract="0.85285675"
                           y3="4.44753"
                           yFract="0.50315788"
                           z3="6.86806"
                           zFract="0.83002452"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.25435"
                           xFract="0.70756701"
                           y3="5.70458"
                           yFract="0.64537044"
                           z3="0.17376"
                           zFract="0.02099939"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31264"
                           xFract="0.82729345"
                           y3="7.60118"
                           yFract="0.85993655"
                           z3="1.38998"
                           zFract="0.16798302"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94356"
                           xFract="0.67240672"
                           y3="5.56051"
                           yFract="0.62907151"
                           z3="2.69422"
                           zFract="0.32560412"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22753"
                           xFract="0.81766479"
                           y3="7.59025"
                           yFract="0.85870002"
                           z3="3.85805"
                           zFract="0.46625628"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8860"
                           xFract="0.66589484"
                           y3="5.76741"
                           yFract="0.65247852"
                           z3="5.70061"
                           zFract="0.68893487"/>
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                           id="a54"
                           x3="7.15634"
                           xFract="0.80961092"
                           y3="7.62257"
                           yFract="0.86235645"
                           z3="7.22968"
                           zFract="0.87372732"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
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                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.30138"
                           xFract="0.03409572"
                           y3="0.00343"
                           yFract="0.00038804"
                           z3="8.27048"
                           zFract="0.99951095"/>
                     <atom elementType="Cu"
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                           x3="1.8093"
                           xFract="0.20468969"
                           y3="1.56946"
                           yFract="0.17755612"
                           z3="1.42376"
                           zFract="0.17206543"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09903"
                           xFract="0.01120346"
                           y3="0.24482"
                           yFract="0.02769697"
                           z3="2.68384"
                           zFract="0.32434967"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76894"
                           xFract="0.20012369"
                           y3="1.52561"
                           yFract="0.17259528"
                           z3="4.07399"
                           zFract="0.49235324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03222"
                           xFract="0.00364511"
                           y3="0.01382"
                           yFract="0.00156348"
                           z3="5.45861"
                           zFract="0.65968849"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71133"
                           xFract="0.19360615"
                           y3="1.20496"
                           yFract="0.13631951"
                           z3="6.72332"
                           zFract="0.81253228"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19532"
                           xFract="0.02209694"
                           y3="2.92278"
                           yFract="0.33065989"
                           z3="8.1119"
                           zFract="0.9803461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.1682"
                           xFract="0.13216078"
                           y3="4.38795"
                           yFract="0.49641748"
                           z3="1.32735"
                           zFract="0.16041401"/>
                     <atom elementType="Cu"
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                           x3="0.02092"
                           xFract="0.00236672"
                           y3="2.69461"
                           yFract="0.30484657"
                           z3="2.90923"
                           zFract="0.35158869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22962"
                           xFract="0.13910935"
                           y3="4.62578"
                           yFract="0.52332366"
                           z3="4.21433"
                           zFract="0.50931372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10821"
                           xFract="0.01224201"
                           y3="2.83315"
                           yFract="0.32051987"
                           z3="5.64352"
                           zFract="0.68203539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21909"
                           xFract="0.13791807"
                           y3="4.77657"
                           yFract="0.54038283"
                           z3="6.64526"
                           zFract="0.8030985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66805"
                           xFract="0.98063367"
                           y3="6.1452"
                           yFract="0.69521865"
                           z3="8.24925"
                           zFract="0.99694524"/>
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                           xFract="0.14957745"
                           y3="7.25176"
                           yFract="0.82040598"
                           z3="1.45756"
                           zFract="0.17615026"/>
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                           x3="8.5133"
                           xFract="0.9631265"
                           y3="5.79735"
                           yFract="0.65586569"
                           z3="2.68117"
                           zFract="0.32402699"/>
                     <atom elementType="Cu"
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                           xFract="0.15483809"
                           y3="7.46251"
                           yFract="0.84424854"
                           z3="4.07283"
                           zFract="0.49221305"/>
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                           xFract="0.97125729"
                           y3="6.20952"
                           yFract="0.7024953"
                           z3="5.46907"
                           zFract="0.66095261"/>
                     <atom elementType="Cu"
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                           xFract="0.16554603"
                           y3="7.34112"
                           yFract="0.83051545"
                           z3="6.72052"
                           zFract="0.81219389"/>
                     <atom elementType="Cu"
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                           x3="2.96012"
                           xFract="0.33488424"
                           y3="8.66036"
                           yFract="0.97976369"
                           z3="0.20583"
                           zFract="0.02487514"/>
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                           xFract="0.47009506"
                           y3="1.81861"
                           yFract="0.20574295"
                           z3="1.48359"
                           zFract="0.17929606"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11527"
                           xFract="0.35243667"
                           y3="8.52058"
                           yFract="0.9639501"
                           z3="2.71702"
                           zFract="0.32835957"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40625"
                           xFract="0.49848779"
                           y3="1.70193"
                           yFract="0.19254271"
                           z3="4.26577"
                           zFract="0.51553039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15535"
                           xFract="0.356971"
                           y3="8.62808"
                           yFract="0.97611179"
                           z3="5.23539"
                           zFract="0.63271172"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3085"
                           xFract="0.48742914"
                           y3="1.3067"
                           yFract="0.14782956"
                           z3="6.83464"
                           zFract="0.82598561"/>
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                           xFract="0.3157638"
                           y3="3.02702"
                           yFract="0.34245277"
                           z3="8.05803"
                           zFract="0.97383576"/>
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                           xFract="0.50351651"
                           y3="4.37885"
                           yFract="0.49538798"
                           z3="1.20894"
                           zFract="0.14610383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85812"
                           xFract="0.32334478"
                           y3="3.3715"
                           yFract="0.38142448"
                           z3="3.0212"
                           zFract="0.36512058"/>
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                           id="a28"
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                           xFract="0.52867254"
                           y3="4.40304"
                           yFract="0.49812464"
                           z3="4.16075"
                           zFract="0.50283843"/>
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                           xFract="0.33150273"
                           y3="3.10849"
                           yFract="0.35166963"
                           z3="5.60225"
                           zFract="0.67704779"/>
                     <atom elementType="Cu"
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                           xFract="0.49137405"
                           y3="4.37837"
                           yFract="0.49533367"
                           z3="7.07379"
                           zFract="0.85488757"/>
                     <atom elementType="Cu"
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                           xFract="0.31912948"
                           y3="6.19281"
                           yFract="0.70060487"
                           z3="0.01372"
                           zFract="0.0016581"/>
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                           xFract="0.5206051"
                           y3="7.04256"
                           yFract="0.79673877"
                           z3="1.27034"
                           zFract="0.15352419"/>
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                           xFract="0.36189563"
                           y3="5.8622"
                           yFract="0.6632023"
                           z3="2.55611"
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                           yFract="0.80365566"
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19;s19s21s26s31;s14s21s26s27s28s31s32;s21s23s33;s10s12s18s28s30s34;s35;s20;s37;s20s22s37;;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s44;s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s15s17s34s41s50s51;s28s30s34s36s46s48;s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.29347"
                           xFract="0.03320084"
                           y3="0.01333"
                           yFract="0.00150805"
                           z3="8.26256"
                           zFract="0.99855379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.8069"
                           xFract="0.20441818"
                           y3="1.57452"
                           yFract="0.17812857"
                           z3="1.43408"
                           zFract="0.17331263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10199"
                           xFract="0.01153833"
                           y3="0.24123"
                           yFract="0.02729083"
                           z3="2.6747"
                           zFract="0.32324508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78345"
                           xFract="0.20176523"
                           y3="1.52846"
                           yFract="0.17291771"
                           z3="4.06772"
                           zFract="0.49159549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04157"
                           xFract="0.0047029"
                           y3="0.03418"
                           yFract="0.00386685"
                           z3="5.4486"
                           zFract="0.65847875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70412"
                           xFract="0.19279047"
                           y3="1.19687"
                           yFract="0.13540427"
                           z3="6.71715"
                           zFract="0.81178661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19492"
                           xFract="0.02205169"
                           y3="2.93001"
                           yFract="0.33147784"
                           z3="8.11215"
                           zFract="0.98037632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16349"
                           xFract="0.13162793"
                           y3="4.39779"
                           yFract="0.4975307"
                           z3="1.34409"
                           zFract="0.16243709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01183"
                           xFract="0.00133835"
                           y3="2.70671"
                           yFract="0.30621547"
                           z3="2.91328"
                           zFract="0.35207814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.23727"
                           xFract="0.13997481"
                           y3="4.61997"
                           yFract="0.52266636"
                           z3="4.2193"
                           zFract="0.50991436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11046"
                           xFract="0.01249656"
                           y3="2.83051"
                           yFract="0.3202212"
                           z3="5.6296"
                           zFract="0.68035311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21087"
                           xFract="0.13698812"
                           y3="4.76729"
                           yFract="0.53933296"
                           z3="6.64475"
                           zFract="0.80303687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66344"
                           xFract="0.98011213"
                           y3="6.14157"
                           yFract="0.69480798"
                           z3="8.25086"
                           zFract="0.99713981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3160"
                           xFract="0.14888169"
                           y3="7.25705"
                           yFract="0.82100445"
                           z3="1.45007"
                           zFract="0.17524507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51151"
                           xFract="0.96292399"
                           y3="5.78009"
                           yFract="0.65391303"
                           z3="2.68121"
                           zFract="0.32403183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36839"
                           xFract="0.15480867"
                           y3="7.46314"
                           yFract="0.84431982"
                           z3="4.07951"
                           zFract="0.49302035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58435"
                           xFract="0.97116452"
                           y3="6.20526"
                           yFract="0.70201336"
                           z3="5.46427"
                           zFract="0.66037252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46092"
                           xFract="0.16527677"
                           y3="7.34484"
                           yFract="0.8309363"
                           z3="6.72338"
                           zFract="0.81253953"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95486"
                           xFract="0.33428917"
                           y3="8.65371"
                           yFract="0.97901136"
                           z3="0.21552"
                           zFract="0.0260462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.15524"
                           xFract="0.47009053"
                           y3="1.81463"
                           yFract="0.20529269"
                           z3="1.47698"
                           zFract="0.17849722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11173"
                           xFract="0.35203618"
                           y3="8.50643"
                           yFract="0.96234928"
                           z3="2.71344"
                           zFract="0.32792691"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39449"
                           xFract="0.49715736"
                           y3="1.69777"
                           yFract="0.19207208"
                           z3="4.26307"
                           zFract="0.51520409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15429"
                           xFract="0.35685108"
                           y3="8.62023"
                           yFract="0.9752237"
                           z3="5.23995"
                           zFract="0.63326281"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3110"
                           xFract="0.48771197"
                           y3="1.30713"
                           yFract="0.14787821"
                           z3="6.82935"
                           zFract="0.8253463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79713"
                           xFract="0.31644486"
                           y3="3.02117"
                           yFract="0.34179095"
                           z3="8.04716"
                           zFract="0.97252209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45097"
                           xFract="0.50354706"
                           y3="4.37976"
                           yFract="0.49549093"
                           z3="1.21957"
                           zFract="0.14738849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8451"
                           xFract="0.3218718"
                           y3="3.37555"
                           yFract="0.38188266"
                           z3="3.01098"
                           zFract="0.36388547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65688"
                           xFract="0.52684206"
                           y3="4.40381"
                           yFract="0.49821175"
                           z3="4.15871"
                           zFract="0.50259189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93718"
                           xFract="0.33228899"
                           y3="3.11119"
                           yFract="0.35197509"
                           z3="5.59798"
                           zFract="0.67653175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33386"
                           xFract="0.49029817"
                           y3="4.39656"
                           yFract="0.49739154"
                           z3="7.07457"
                           zFract="0.85498183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82319"
                           xFract="0.31939308"
                           y3="6.17497"
                           yFract="0.69858659"
                           z3="0.02659"
                           zFract="0.00321348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59429"
                           xFract="0.51976113"
                           y3="7.02913"
                           yFract="0.7952194"
                           z3="1.27258"
                           zFract="0.1537949"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.2168"
                           xFract="0.36392296"
                           y3="5.84809"
                           yFract="0.66160601"
                           z3="2.56196"
                           zFract="0.30962013"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6800"
                           xFract="0.52945767"
                           y3="7.0977"
                           yFract="0.80297686"
                           z3="4.05498"
                           zFract="0.49005583"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.09218"
                           xFract="0.34982445"
                           y3="5.83108"
                           yFract="0.65968163"
                           z3="5.4706"
                           zFract="0.66113751"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52934"
                           xFract="0.51241321"
                           y3="7.17275"
                           yFract="0.81146742"
                           z3="7.09242"
                           zFract="0.85713906"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66584"
                           xFract="0.64098771"
                           y3="0.38563"
                           yFract="0.04362709"
                           z3="0.19037"
                           zFract="0.02300675"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.44016"
                           xFract="0.84172004"
                           y3="1.57232"
                           yFract="0.17787968"
                           z3="1.24365"
                           zFract="0.15029863"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.54306"
                           xFract="0.62709736"
                           y3="0.18927"
                           yFract="0.02141249"
                           z3="2.62594"
                           zFract="0.31735229"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26868"
                           xFract="0.82232017"
                           y3="1.33057"
                           yFract="0.15053002"
                           z3="4.3212"
                           zFract="0.52222927"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81467"
                           xFract="0.65782514"
                           y3="8.80119"
                           yFract="0.99569606"
                           z3="5.74967"
                           zFract="0.69486391"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31247"
                           xFract="0.82727422"
                           y3="1.40947"
                           yFract="0.15945613"
                           z3="7.07247"
                           zFract="0.85472804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66447"
                           xFract="0.64083271"
                           y3="2.74887"
                           yFract="0.31098511"
                           z3="8.13197"
                           zFract="0.98277162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39122"
                           xFract="0.83618336"
                           y3="4.03297"
                           yFract="0.45625789"
                           z3="1.25138"
                           zFract="0.15123282"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87179"
                           xFract="0.66428724"
                           y3="2.8694"
                           yFract="0.32462091"
                           z3="2.59605"
                           zFract="0.31374"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44486"
                           xFract="0.84225176"
                           y3="4.23973"
                           yFract="0.47964906"
                           z3="4.23498"
                           zFract="0.51180934"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00362"
                           xFract="0.67920143"
                           y3="2.93178"
                           yFract="0.33167808"
                           z3="5.77323"
                           zFract="0.69771121"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55752"
                           xFract="0.85499721"
                           y3="4.41819"
                           yFract="0.49983859"
                           z3="6.8604"
                           zFract="0.82909878"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.24133"
                           xFract="0.70609403"
                           y3="5.70685"
                           yFract="0.64562725"
                           z3="0.15197"
                           zFract="0.01836601"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32911"
                           xFract="0.82915674"
                           y3="7.54856"
                           yFract="0.85398355"
                           z3="1.39563"
                           zFract="0.16866584"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94395"
                           xFract="0.67245084"
                           y3="5.56313"
                           yFract="0.62936792"
                           z3="2.71654"
                           zFract="0.32830156"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23647"
                           xFract="0.81867619"
                           y3="7.59725"
                           yFract="0.85949195"
                           z3="3.84796"
                           zFract="0.46503687"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90943"
                           xFract="0.66854552"
                           y3="5.78825"
                           yFract="0.65483619"
                           z3="5.70723"
                           zFract="0.68973492"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15832"
                           xFract="0.80983493"
                           y3="7.63176"
                           yFract="0.86339613"
                           z3="7.23514"
                           zFract="0.87438717"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s6;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19;s19s21s26s31;s14s21s26s27s28s31s32;s21s23s33;s10s12s18s28s30s34;s35;s20;s37;s20s22s37;s39;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s44;s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s15s17s34s41s50s51;s28s30s34s36s46s48;s13s17s36s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.28479"
                           xFract="0.03221886"
                           y3="0.02372"
                           yFract="0.00268349"
                           z3="8.25501"
                           zFract="0.99764135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80308"
                           xFract="0.20398601"
                           y3="1.57963"
                           yFract="0.17870667"
                           z3="1.4447"
                           zFract="0.17459609"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10475"
                           xFract="0.01185058"
                           y3="0.23718"
                           yFract="0.02683264"
                           z3="2.66587"
                           zFract="0.32217794"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7976"
                           xFract="0.20336605"
                           y3="1.53024"
                           yFract="0.17311908"
                           z3="4.06197"
                           zFract="0.49090059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0501"
                           xFract="0.00566791"
                           y3="0.05438"
                           yFract="0.00615212"
                           z3="5.43902"
                           zFract="0.65732098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69742"
                           xFract="0.19203249"
                           y3="1.18935"
                           yFract="0.13455352"
                           z3="6.71124"
                           zFract="0.81107237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19492"
                           xFract="0.02205169"
                           y3="2.93581"
                           yFract="0.332134"
                           z3="8.11205"
                           zFract="0.98036423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16009"
                           xFract="0.13124328"
                           y3="4.40828"
                           yFract="0.49871745"
                           z3="1.36121"
                           zFract="0.16450609"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00298"
                           xFract="0.00033713"
                           y3="2.71954"
                           yFract="0.30766695"
                           z3="2.91708"
                           zFract="0.35253739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24482"
                           xFract="0.14082895"
                           y3="4.6145"
                           yFract="0.52204753"
                           z3="4.22378"
                           zFract="0.51045578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11281"
                           xFract="0.01276242"
                           y3="2.82691"
                           yFract="0.31981393"
                           z3="5.61505"
                           zFract="0.67859471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2038"
                           xFract="0.13618828"
                           y3="4.7576"
                           yFract="0.53823671"
                           z3="6.64574"
                           zFract="0.80315651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65978"
                           xFract="0.97969807"
                           y3="6.13677"
                           yFract="0.69426495"
                           z3="8.25242"
                           zFract="0.99732835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30988"
                           xFract="0.14818932"
                           y3="7.26231"
                           yFract="0.82159952"
                           z3="1.44404"
                           zFract="0.17451633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.5100"
                           xFract="0.96275316"
                           y3="5.76349"
                           yFract="0.65203504"
                           z3="2.6814"
                           zFract="0.32405479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36829"
                           xFract="0.15479736"
                           y3="7.46239"
                           yFract="0.84423497"
                           z3="4.08549"
                           zFract="0.49374305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.58238"
                           xFract="0.97094165"
                           y3="6.20145"
                           yFract="0.70158233"
                           z3="5.45904"
                           zFract="0.65974046"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45917"
                           xFract="0.16507879"
                           y3="7.34894"
                           yFract="0.83140014"
                           z3="6.7261"
                           zFract="0.81286825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95005"
                           xFract="0.333745"
                           y3="8.64749"
                           yFract="0.97830768"
                           z3="0.22438"
                           zFract="0.02711696"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.15426"
                           xFract="0.46997967"
                           y3="1.81007"
                           yFract="0.20477681"
                           z3="1.47044"
                           zFract="0.17770684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10806"
                           xFract="0.35162099"
                           y3="8.49315"
                           yFract="0.96084689"
                           z3="2.70986"
                           zFract="0.32749426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38302"
                           xFract="0.49585974"
                           y3="1.69335"
                           yFract="0.19157204"
                           z3="4.25992"
                           zFract="0.51482341"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15346"
                           xFract="0.35675718"
                           y3="8.61208"
                           yFract="0.97430167"
                           z3="5.24522"
                           zFract="0.6338997"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31149"
                           xFract="0.48776741"
                           y3="1.30848"
                           yFract="0.14803094"
                           z3="6.82381"
                           zFract="0.82467678"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80219"
                           xFract="0.31701731"
                           y3="3.01526"
                           yFract="0.34112234"
                           z3="8.03709"
                           zFract="0.9713051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45069"
                           xFract="0.50351538"
                           y3="4.38019"
                           yFract="0.49553957"
                           z3="1.23009"
                           zFract="0.14865986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83235"
                           xFract="0.32042937"
                           y3="3.37922"
                           yFract="0.38229785"
                           z3="2.99963"
                           zFract="0.36251379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6402"
                           xFract="0.52495502"
                           y3="4.40368"
                           yFract="0.49819704"
                           z3="4.15788"
                           zFract="0.50249158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94346"
                           xFract="0.33299946"
                           y3="3.11427"
                           yFract="0.35232354"
                           z3="5.5933"
                           zFract="0.67596616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32531"
                           xFract="0.48933089"
                           y3="4.41638"
                           yFract="0.49963382"
                           z3="7.07431"
                           zFract="0.85495041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82458"
                           xFract="0.31955033"
                           y3="6.15459"
                           yFract="0.69628096"
                           z3="0.0390"
                           zFract="0.00471326"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58868"
                           xFract="0.51912646"
                           y3="7.01792"
                           yFract="0.79395119"
                           z3="1.27482"
                           zFract="0.15406561"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.23191"
                           xFract="0.36563238"
                           y3="5.83347"
                           yFract="0.65995202"
                           z3="2.56964"
                           zFract="0.31054828"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6942"
                           xFract="0.53106415"
                           y3="7.09252"
                           yFract="0.80239084"
                           z3="4.04949"
                           zFract="0.48939234"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08128"
                           xFract="0.34859131"
                           y3="5.82787"
                           yFract="0.65931848"
                           z3="5.4652"
                           zFract="0.66048491"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52946"
                           xFract="0.51242678"
                           y3="7.16565"
                           yFract="0.81066418"
                           z3="7.0901"
                           zFract="0.85685868"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68378"
                           xFract="0.64301729"
                           y3="0.39841"
                           yFract="0.04507291"
                           z3="0.18647"
                           zFract="0.02253543"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43132"
                           xFract="0.84071996"
                           y3="1.57638"
                           yFract="0.17833899"
                           z3="1.24843"
                           zFract="0.1508763"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.5589"
                           xFract="0.62888937"
                           y3="0.20007"
                           yFract="0.02263432"
                           z3="2.64628"
                           zFract="0.31981044"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26386"
                           xFract="0.82177487"
                           y3="1.31962"
                           yFract="0.14929123"
                           z3="4.32809"
                           zFract="0.52306194"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80964"
                           xFract="0.65725608"
                           y3="8.81329"
                           yFract="0.99706496"
                           z3="5.75381"
                           zFract="0.69536425"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31054"
                           xFract="0.82705588"
                           y3="1.40989"
                           yFract="0.15950365"
                           z3="7.07577"
                           zFract="0.85512686"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66049"
                           xFract="0.64038245"
                           y3="2.76811"
                           yFract="0.31316177"
                           z3="8.11276"
                           zFract="0.98045004"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39063"
                           xFract="0.83611662"
                           y3="4.03806"
                           yFract="0.45683373"
                           z3="1.24938"
                           zFract="0.15099111"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87029"
                           xFract="0.66411754"
                           y3="2.87573"
                           yFract="0.32533703"
                           z3="2.6026"
                           zFract="0.31453159"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45549"
                           xFract="0.84345436"
                           y3="4.25215"
                           yFract="0.48105415"
                           z3="4.23876"
                           zFract="0.51226616"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00803"
                           xFract="0.67970034"
                           y3="2.93257"
                           yFract="0.33176745"
                           z3="5.7785"
                           zFract="0.6983481"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56668"
                           xFract="0.8560335"
                           y3="4.40316"
                           yFract="0.49813822"
                           z3="6.85705"
                           zFract="0.82869393"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.23324"
                           xFract="0.70517879"
                           y3="5.70838"
                           yFract="0.64580034"
                           z3="0.1397"
                           zFract="0.01688314"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33663"
                           xFract="0.83000749"
                           y3="7.5238"
                           yFract="0.8511824"
                           z3="1.39925"
                           zFract="0.16910333"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94684"
                           xFract="0.67277779"
                           y3="5.56582"
                           yFract="0.62967224"
                           z3="2.72646"
                           zFract="0.32950042"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24052"
                           xFract="0.81913437"
                           y3="7.60062"
                           yFract="0.8598732"
                           z3="3.84421"
                           zFract="0.46458367"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92248"
                           xFract="0.6700219"
                           y3="5.79908"
                           yFract="0.65606141"
                           z3="5.71018"
                           zFract="0.69009144"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15983"
                           xFract="0.81000575"
                           y3="7.6364"
                           yFract="0.86392106"
                           z3="7.23638"
                           zFract="0.87453703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;s2s3s4s8;s9;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19s26;s19s21s26s31;s14s21s26s27s28s31s32;s21s23s33;s10s12s18s28s30s34;s35;s20;s37;s20s22s37;s39;s34s36;;s24s30s42;s15s38;s20s22s26s28s38s44;s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s15s17s34s41s50s51;s28s30s34s36s46s48;s13s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.27534"
                           xFract="0.03114976"
                           y3="0.03456"
                           yFract="0.00390984"
                           z3="8.24793"
                           zFract="0.99678572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79789"
                           xFract="0.20339886"
                           y3="1.5848"
                           yFract="0.17929156"
                           z3="1.4555"
                           zFract="0.1759013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10731"
                           xFract="0.01214019"
                           y3="0.23277"
                           yFract="0.02633373"
                           z3="2.65739"
                           zFract="0.32115311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81128"
                           xFract="0.2049137"
                           y3="1.53091"
                           yFract="0.17319488"
                           z3="4.05672"
                           zFract="0.49026611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05782"
                           xFract="0.00654129"
                           y3="0.07425"
                           yFract="0.00840005"
                           z3="5.42984"
                           zFract="0.65621155"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69138"
                           xFract="0.19134917"
                           y3="1.1825"
                           yFract="0.13377857"
                           z3="6.70565"
                           zFract="0.81039681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19539"
                           xFract="0.02210486"
                           y3="2.94016"
                           yFract="0.33262613"
                           z3="8.11169"
                           zFract="0.98032073"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15803"
                           xFract="0.13101023"
                           y3="4.4193"
                           yFract="0.49996417"
                           z3="1.37854"
                           zFract="0.16660047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83362"
                           xFract="0.99936493"
                           y3="2.73294"
                           yFract="0.30918292"
                           z3="2.92068"
                           zFract="0.35297246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2522"
                           xFract="0.14166387"
                           y3="4.60942"
                           yFract="0.52147282"
                           z3="4.22777"
                           zFract="0.51093799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11526"
                           xFract="0.01303959"
                           y3="2.8223"
                           yFract="0.31929239"
                           z3="5.59992"
                           zFract="0.6767662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.19793"
                           xFract="0.13552419"
                           y3="4.74758"
                           yFract="0.53710313"
                           z3="6.64823"
                           zFract="0.80345744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65709"
                           xFract="0.97939374"
                           y3="6.13077"
                           yFract="0.69358616"
                           z3="8.25383"
                           zFract="0.99749875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30379"
                           xFract="0.14750035"
                           y3="7.26745"
                           yFract="0.82218102"
                           z3="1.43945"
                           zFract="0.17396161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.5088"
                           xFract="0.9626174"
                           y3="5.74769"
                           yFract="0.65024756"
                           z3="2.68179"
                           zFract="0.32410192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36832"
                           xFract="0.15480075"
                           y3="7.46028"
                           yFract="0.84399626"
                           z3="4.09075"
                           zFract="0.49437873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57934"
                           xFract="0.97059773"
                           y3="6.19813"
                           yFract="0.70120673"
                           z3="5.45344"
                           zFract="0.65906368"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45802"
                           xFract="0.16494869"
                           y3="7.35331"
                           yFract="0.83189453"
                           z3="6.72876"
                           zFract="0.81318972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94569"
                           xFract="0.33325175"
                           y3="8.6417"
                           yFract="0.97765264"
                           z3="0.23234"
                           zFract="0.02807895"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.15247"
                           xFract="0.46977716"
                           y3="1.80494"
                           yFract="0.20419644"
                           z3="1.46399"
                           zFract="0.17692734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10435"
                           xFract="0.35120127"
                           y3="8.48077"
                           yFract="0.95944631"
                           z3="2.70633"
                           zFract="0.32706765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3719"
                           xFract="0.49460171"
                           y3="1.6887"
                           yFract="0.19104598"
                           z3="4.25633"
                           zFract="0.51438954"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15289"
                           xFract="0.35669269"
                           y3="8.60361"
                           yFract="0.97334345"
                           z3="5.25115"
                           zFract="0.63461636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30991"
                           xFract="0.48758866"
                           y3="1.31075"
                           yFract="0.14828774"
                           z3="6.81812"
                           zFract="0.82398913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80626"
                           xFract="0.31747775"
                           y3="3.00929"
                           yFract="0.34044694"
                           z3="8.02787"
                           zFract="0.97019084"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44995"
                           xFract="0.50343166"
                           y3="4.38002"
                           yFract="0.49552034"
                           z3="1.24035"
                           zFract="0.14989981"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81995"
                           xFract="0.31902653"
                           y3="3.38242"
                           yFract="0.38265988"
                           z3="2.98715"
                           zFract="0.36100554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62316"
                           xFract="0.52302725"
                           y3="4.40271"
                           yFract="0.49808731"
                           z3="4.15831"
                           zFract="0.50254355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94903"
                           xFract="0.33362961"
                           y3="3.11772"
                           yFract="0.35271384"
                           z3="5.58826"
                           zFract="0.67535706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3177"
                           xFract="0.48846996"
                           y3="4.43782"
                           yFract="0.50205937"
                           z3="7.07304"
                           zFract="0.85479693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82498"
                           xFract="0.31959558"
                           y3="6.13182"
                           yFract="0.69370495"
                           z3="0.05086"
                           zFract="0.00614658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58502"
                           xFract="0.5187124"
                           y3="7.0091"
                           yFract="0.79295337"
                           z3="1.27702"
                           zFract="0.15433149"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.24406"
                           xFract="0.36700694"
                           y3="5.81848"
                           yFract="0.65825617"
                           z3="2.57922"
                           zFract="0.31170605"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.7084"
                           xFract="0.53267062"
                           y3="7.08827"
                           yFract="0.80191003"
                           z3="4.04445"
                           zFract="0.48878324"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07024"
                           xFract="0.34734233"
                           y3="5.82522"
                           yFract="0.65901868"
                           z3="5.45961"
                           zFract="0.65980934"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52981"
                           xFract="0.51246638"
                           y3="7.15954"
                           yFract="0.80997295"
                           z3="7.08723"
                           zFract="0.85651183"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70105"
                           xFract="0.64497108"
                           y3="0.40855"
                           yFract="0.04622007"
                           z3="0.18311"
                           zFract="0.02212936"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42307"
                           xFract="0.83978662"
                           y3="1.57979"
                           yFract="0.17872477"
                           z3="1.25372"
                           zFract="0.15151562"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.5755"
                           xFract="0.63076736"
                           y3="0.21062"
                           yFract="0.02382786"
                           z3="2.6669"
                           zFract="0.32230242"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25848"
                           xFract="0.82116622"
                           y3="1.30959"
                           yFract="0.14815651"
                           z3="4.33393"
                           zFract="0.52376772"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80461"
                           xFract="0.65668703"
                           y3="8.82463"
                           yFract="0.99834788"
                           z3="5.75597"
                           zFract="0.69562529"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3104"
                           xFract="0.82704004"
                           y3="1.40995"
                           yFract="0.15951044"
                           z3="7.07796"
                           zFract="0.85539153"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65739"
                           xFract="0.64003174"
                           y3="2.78853"
                           yFract="0.31547192"
                           z3="8.09498"
                           zFract="0.97830127"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39102"
                           xFract="0.83616074"
                           y3="4.04346"
                           yFract="0.45744464"
                           z3="1.2475"
                           zFract="0.15076391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86935"
                           xFract="0.6640112"
                           y3="2.88198"
                           yFract="0.32604411"
                           z3="2.6107"
                           zFract="0.31551049"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4654"
                           xFract="0.84457549"
                           y3="4.26444"
                           yFract="0.48244455"
                           z3="4.24273"
                           zFract="0.51274594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01159"
                           xFract="0.68010309"
                           y3="2.93357"
                           yFract="0.33188059"
                           z3="5.78227"
                           zFract="0.69880372"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5755"
                           xFract="0.85703133"
                           y3="4.38806"
                           yFract="0.49642992"
                           z3="6.85405"
                           zFract="0.82833137"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.22415"
                           xFract="0.70415042"
                           y3="5.71003"
                           yFract="0.64598701"
                           z3="0.12651"
                           zFract="0.01528909"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34358"
                           xFract="0.83079376"
                           y3="7.50022"
                           yFract="0.84851475"
                           z3="1.40339"
                           zFract="0.16960366"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95156"
                           xFract="0.67331178"
                           y3="5.56929"
                           yFract="0.63006481"
                           z3="2.73546"
                           zFract="0.33058809"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24438"
                           xFract="0.81957106"
                           y3="7.60385"
                           yFract="0.86023862"
                           z3="3.84138"
                           zFract="0.46424166"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93639"
                           xFract="0.67159556"
                           y3="5.81003"
                           yFract="0.65730021"
                           z3="5.71282"
                           zFract="0.69041049"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16169"
                           xFract="0.81021618"
                           y3="7.64108"
                           yFract="0.86445052"
                           z3="7.23659"
                           zFract="0.87456241"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19s26;s19s21s26s31;s14s21s26s27s28s31s32;s21s23s28s33;s10s12s18s28s30s34;s35;s20;s9s37;s20s22s37;s9s39;s34s36;;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s46s49;s15s17s34s41s50s51;s17s28s30s34s36s46s48;s13s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26517"
                           xFract="0.02999921"
                           y3="0.04581"
                           yFract="0.00518258"
                           z3="8.24137"
                           zFract="0.99599292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79141"
                           xFract="0.20266576"
                           y3="1.59005"
                           yFract="0.17988551"
                           z3="1.46638"
                           zFract="0.17721618"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10961"
                           xFract="0.0124004"
                           y3="0.2281"
                           yFract="0.0258054"
                           z3="2.64931"
                           zFract="0.32017662"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8244"
                           xFract="0.20639799"
                           y3="1.53047"
                           yFract="0.1731451"
                           z3="4.05195"
                           zFract="0.48968964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06476"
                           xFract="0.00732643"
                           y3="0.09366"
                           yFract="0.01059594"
                           z3="5.42104"
                           zFract="0.65514805"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68615"
                           xFract="0.19075749"
                           y3="1.17641"
                           yFract="0.13308959"
                           z3="6.70042"
                           zFract="0.80976475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1964"
                           xFract="0.02221912"
                           y3="2.94307"
                           yFract="0.33295534"
                           z3="8.11114"
                           zFract="0.98025426"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15732"
                           xFract="0.1309299"
                           y3="4.43072"
                           yFract="0.50125613"
                           z3="1.39592"
                           zFract="0.16870089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82532"
                           xFract="0.99842594"
                           y3="2.74673"
                           yFract="0.31074301"
                           z3="2.92406"
                           zFract="0.35338094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25938"
                           xFract="0.14247615"
                           y3="4.60477"
                           yFract="0.52094675"
                           z3="4.23128"
                           zFract="0.51136218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11784"
                           xFract="0.01333147"
                           y3="2.81664"
                           yFract="0.31865206"
                           z3="5.58429"
                           zFract="0.67487727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.19328"
                           xFract="0.13499813"
                           y3="4.7373"
                           yFract="0.53594014"
                           z3="6.65219"
                           zFract="0.80393601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65537"
                           xFract="0.97919916"
                           y3="6.12354"
                           yFract="0.69276821"
                           z3="8.25501"
                           zFract="0.99764135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29774"
                           xFract="0.1468159"
                           y3="7.27241"
                           yFract="0.82274215"
                           z3="1.43624"
                           zFract="0.17357367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50793"
                           xFract="0.96251898"
                           y3="5.73286"
                           yFract="0.64856981"
                           z3="2.68244"
                           zFract="0.32418048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36844"
                           xFract="0.15481433"
                           y3="7.45681"
                           yFract="0.84360369"
                           z3="4.09527"
                           zFract="0.49492499"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57531"
                           xFract="0.97014181"
                           y3="6.19533"
                           yFract="0.70088996"
                           z3="5.44757"
                           zFract="0.65835427"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45744"
                           xFract="0.16488307"
                           y3="7.35786"
                           yFract="0.83240928"
                           z3="6.7314"
                           zFract="0.81350877"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9418"
                           xFract="0.33281166"
                           y3="8.63638"
                           yFract="0.97705078"
                           z3="0.23934"
                           zFract="0.02892492"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.15004"
                           xFract="0.46950225"
                           y3="1.79927"
                           yFract="0.20355498"
                           z3="1.45765"
                           zFract="0.17616113"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10069"
                           xFract="0.3507872"
                           y3="8.46927"
                           yFract="0.9581453"
                           z3="2.70291"
                           zFract="0.32665433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36117"
                           xFract="0.4933878"
                           y3="1.68387"
                           yFract="0.19049955"
                           z3="4.25231"
                           zFract="0.51390371"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15263"
                           xFract="0.35666328"
                           y3="8.59479"
                           yFract="0.97234562"
                           z3="5.25769"
                           zFract="0.63540674"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30623"
                           xFract="0.48717233"
                           y3="1.31393"
                           yFract="0.1486475"
                           z3="6.81244"
                           zFract="0.82330268"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80934"
                           xFract="0.3178262"
                           y3="3.00324"
                           yFract="0.33976249"
                           z3="8.01953"
                           zFract="0.96918293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44887"
                           xFract="0.50330948"
                           y3="4.37915"
                           yFract="0.49542192"
                           z3="1.2502"
                           zFract="0.15109021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80798"
                           xFract="0.31767234"
                           y3="3.3851"
                           yFract="0.38296307"
                           z3="2.97353"
                           zFract="0.35935953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60594"
                           xFract="0.52107912"
                           y3="4.40093"
                           yFract="0.49788593"
                           z3="4.1600"
                           zFract="0.50274779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95389"
                           xFract="0.33417943"
                           y3="3.1215"
                           yFract="0.35314148"
                           z3="5.58291"
                           zFract="0.6747105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31099"
                           xFract="0.48771084"
                           y3="4.46081"
                           yFract="0.50466027"
                           z3="7.07076"
                           zFract="0.85452139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82432"
                           xFract="0.31952092"
                           y3="6.10684"
                           yFract="0.69087891"
                           z3="0.06211"
                           zFract="0.00750617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58333"
                           xFract="0.5185212"
                           y3="7.00273"
                           yFract="0.79223272"
                           z3="1.27915"
                           zFract="0.1545889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.25315"
                           xFract="0.36803531"
                           y3="5.80329"
                           yFract="0.6565377"
                           z3="2.59075"
                           zFract="0.31309948"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.72248"
                           xFract="0.53426352"
                           y3="7.08502"
                           yFract="0.80154235"
                           z3="4.03993"
                           zFract="0.48823699"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0591"
                           xFract="0.34608204"
                           y3="5.82322"
                           yFract="0.65879242"
                           z3="5.45385"
                           zFract="0.65911323"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53027"
                           xFract="0.51251842"
                           y3="7.15444"
                           yFract="0.80939597"
                           z3="7.08388"
                           zFract="0.85610697"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71743"
                           xFract="0.64682418"
                           y3="0.41606"
                           yFract="0.04706969"
                           z3="0.18036"
                           zFract="0.02179702"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41549"
                           xFract="0.83892908"
                           y3="1.58267"
                           yFract="0.17905059"
                           z3="1.25957"
                           zFract="0.1522226"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59272"
                           xFract="0.63271549"
                           y3="0.22088"
                           yFract="0.02498859"
                           z3="2.68761"
                           zFract="0.32480529"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25255"
                           xFract="0.82049535"
                           y3="1.30057"
                           yFract="0.14713606"
                           z3="4.33866"
                           zFract="0.52433936"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79964"
                           xFract="0.65612476"
                           y3="8.8351"
                           yFract="0.99953237"
                           z3="5.75618"
                           zFract="0.69565067"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31212"
                           xFract="0.82723462"
                           y3="1.40976"
                           yFract="0.15948894"
                           z3="7.07899"
                           zFract="0.855516"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65514"
                           xFract="0.63977719"
                           y3="2.81002"
                           yFract="0.31790313"
                           z3="8.0788"
                           zFract="0.97634588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39229"
                           xFract="0.83630441"
                           y3="4.04916"
                           yFract="0.45808949"
                           z3="1.24571"
                           zFract="0.15054758"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86892"
                           xFract="0.66396255"
                           y3="2.88812"
                           yFract="0.32673874"
                           z3="2.62028"
                           zFract="0.31666826"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4745"
                           xFract="0.84560499"
                           y3="4.27651"
                           yFract="0.48381005"
                           z3="4.24696"
                           zFract="0.51325715"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01426"
                           xFract="0.68040515"
                           y3="2.93478"
                           yFract="0.33201748"
                           z3="5.78431"
                           zFract="0.69905026"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5839"
                           xFract="0.85798163"
                           y3="4.37303"
                           yFract="0.49472955"
                           z3="6.85143"
                           zFract="0.82801473"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.21416"
                           xFract="0.70302023"
                           y3="5.71172"
                           yFract="0.6461782"
                           z3="0.11245"
                           zFract="0.0135899"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34989"
                           xFract="0.83150762"
                           y3="7.47791"
                           yFract="0.84599078"
                           z3="1.40803"
                           zFract="0.17016442"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9581"
                           xFract="0.67405166"
                           y3="5.5734"
                           yFract="0.63052979"
                           z3="2.74354"
                           zFract="0.33156458"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2481"
                           xFract="0.81999191"
                           y3="7.6069"
                           yFract="0.86058367"
                           z3="3.83951"
                           zFract="0.46401567"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95113"
                           xFract="0.67326313"
                           y3="5.82103"
                           yFract="0.65854466"
                           z3="5.7151"
                           zFract="0.69068603"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16389"
                           xFract="0.81046507"
                           y3="7.64578"
                           yFract="0.86498224"
                           z3="7.23579"
                           zFract="0.87446573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19s26;s19s21s26s31;s21s26s27s28s31s32;s21s23s28s33;s10s12s18s28s30s34;s35;s20;s9s37;s20s22s37s38;s9s39;s34s36;;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s49;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s36s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2543"
                           xFract="0.02876946"
                           y3="0.0574"
                           yFract="0.00649378"
                           z3="8.23543"
                           zFract="0.99527506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78368"
                           xFract="0.20179125"
                           y3="1.59534"
                           yFract="0.18048398"
                           z3="1.47725"
                           zFract="0.17852985"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11162"
                           xFract="0.01262779"
                           y3="0.22323"
                           yFract="0.02525445"
                           z3="2.64168"
                           zFract="0.31925451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83687"
                           xFract="0.20780874"
                           y3="1.52889"
                           yFract="0.17296636"
                           z3="4.04761"
                           zFract="0.48916514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07094"
                           xFract="0.00802558"
                           y3="0.11247"
                           yFract="0.01272395"
                           z3="5.41259"
                           zFract="0.65412684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68184"
                           xFract="0.19026989"
                           y3="1.17118"
                           yFract="0.13249791"
                           z3="6.69561"
                           zFract="0.80918344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19802"
                           xFract="0.02240239"
                           y3="2.94451"
                           yFract="0.33311825"
                           z3="8.11053"
                           zFract="0.98018054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15797"
                           xFract="0.13100344"
                           y3="4.44243"
                           yFract="0.50258091"
                           z3="1.41316"
                           zFract="0.17078439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81735"
                           xFract="0.99752428"
                           y3="2.76076"
                           yFract="0.31233025"
                           z3="2.92726"
                           zFract="0.35376767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2663"
                           xFract="0.14325903"
                           y3="4.60059"
                           yFract="0.52047386"
                           z3="4.23432"
                           zFract="0.51172957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12054"
                           xFract="0.01363693"
                           y3="2.80991"
                           yFract="0.31789069"
                           z3="5.56822"
                           zFract="0.67293517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18989"
                           xFract="0.13461461"
                           y3="4.72684"
                           yFract="0.53475677"
                           z3="6.65754"
                           zFract="0.80458258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6546"
                           xFract="0.97911205"
                           y3="6.11506"
                           yFract="0.69180885"
                           z3="8.25587"
                           zFract="0.99774529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29172"
                           xFract="0.14613484"
                           y3="7.27712"
                           yFract="0.823275"
                           z3="1.43434"
                           zFract="0.17334405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.5074"
                           xFract="0.96245902"
                           y3="5.71912"
                           yFract="0.64701538"
                           z3="2.6834"
                           zFract="0.3242965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36862"
                           xFract="0.15483469"
                           y3="7.4520"
                           yFract="0.84305953"
                           z3="4.09904"
                           zFract="0.4953806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5704"
                           xFract="0.96958633"
                           y3="6.19306"
                           yFract="0.70063315"
                           z3="5.44151"
                           zFract="0.65762191"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4574"
                           xFract="0.16487855"
                           y3="7.36252"
                           yFract="0.83293648"
                           z3="6.73407"
                           zFract="0.81383144"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93838"
                           xFract="0.33242475"
                           y3="8.63151"
                           yFract="0.97649983"
                           z3="0.24534"
                           zFract="0.02965003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.14711"
                           xFract="0.46917077"
                           y3="1.79307"
                           yFract="0.20285356"
                           z3="1.45142"
                           zFract="0.17540822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09716"
                           xFract="0.35038785"
                           y3="8.45866"
                           yFract="0.95694497"
                           z3="2.69964"
                           zFract="0.32625915"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35087"
                           xFract="0.49222254"
                           y3="1.67887"
                           yFract="0.18993389"
                           z3="4.24786"
                           zFract="0.51336592"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15271"
                           xFract="0.35667233"
                           y3="8.58562"
                           yFract="0.9713082"
                           z3="5.26477"
                           zFract="0.63626238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30048"
                           xFract="0.48652182"
                           y3="1.31801"
                           yFract="0.14910908"
                           z3="6.80691"
                           zFract="0.82263436"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81146"
                           xFract="0.31806604"
                           y3="2.99716"
                           yFract="0.33907465"
                           z3="8.01209"
                           zFract="0.96828378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44753"
                           xFract="0.50315788"
                           y3="4.37751"
                           yFract="0.49523638"
                           z3="1.25953"
                           zFract="0.15221777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79652"
                           xFract="0.31637585"
                           y3="3.38717"
                           yFract="0.38319725"
                           z3="2.95882"
                           zFract="0.35758178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58871"
                           xFract="0.51912985"
                           y3="4.39843"
                           yFract="0.4976031"
                           z3="4.16294"
                           zFract="0.5031031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95801"
                           xFract="0.33464553"
                           y3="3.12562"
                           yFract="0.35360758"
                           z3="5.57731"
                           zFract="0.67403372"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30513"
                           xFract="0.48704789"
                           y3="4.48526"
                           yFract="0.50742635"
                           z3="7.06751"
                           zFract="0.85412861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82257"
                           xFract="0.31932294"
                           y3="6.07985"
                           yFract="0.68782548"
                           z3="0.07272"
                           zFract="0.00878842"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5836"
                           xFract="0.51855175"
                           y3="6.99883"
                           yFract="0.79179151"
                           z3="1.28123"
                           zFract="0.15484028"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.25911"
                           xFract="0.36870957"
                           y3="5.78808"
                           yFract="0.65481696"
                           z3="2.60422"
                           zFract="0.31472737"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.73634"
                           xFract="0.53583153"
                           y3="7.08286"
                           yFract="0.80129799"
                           z3="4.03601"
                           zFract="0.48776325"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04785"
                           xFract="0.34480931"
                           y3="5.82196"
                           yFract="0.65864987"
                           z3="5.44791"
                           zFract="0.65839536"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53072"
                           xFract="0.51256933"
                           y3="7.15035"
                           yFract="0.80893326"
                           z3="7.08013"
                           zFract="0.85565378"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73275"
                           xFract="0.64855737"
                           y3="0.42093"
                           yFract="0.04762064"
                           z3="0.17825"
                           zFract="0.02154202"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40864"
                           xFract="0.83815412"
                           y3="1.58512"
                           yFract="0.17932777"
                           z3="1.26599"
                           zFract="0.15299848"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61045"
                           xFract="0.63472133"
                           y3="0.23085"
                           yFract="0.02611652"
                           z3="2.70824"
                           zFract="0.32729848"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24609"
                           xFract="0.81976452"
                           y3="1.29267"
                           yFract="0.14624232"
                           z3="4.34221"
                           zFract="0.52476838"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79474"
                           xFract="0.65557042"
                           y3="0.00533"
                           yFract="0.00060299"
                           z3="5.75448"
                           zFract="0.69544522"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31573"
                           xFract="0.82764303"
                           y3="1.40944"
                           yFract="0.15945274"
                           z3="7.07883"
                           zFract="0.85549667"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65369"
                           xFract="0.63961315"
                           y3="2.83243"
                           yFract="0.32043842"
                           z3="8.06436"
                           zFract="0.97460076"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39432"
                           xFract="0.83653407"
                           y3="4.05515"
                           yFract="0.45876715"
                           z3="1.24396"
                           zFract="0.15033609"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86898"
                           xFract="0.66396934"
                           y3="2.89412"
                           yFract="0.32741753"
                           z3="2.63129"
                           zFract="0.31799885"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48267"
                           xFract="0.84652928"
                           y3="4.28829"
                           yFract="0.48514274"
                           z3="4.25155"
                           zFract="0.51381187"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0160"
                           xFract="0.680602"
                           y3="2.93622"
                           yFract="0.33218039"
                           z3="5.78446"
                           zFract="0.69906838"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59181"
                           xFract="0.85887651"
                           y3="4.35816"
                           yFract="0.49304728"
                           z3="6.84919"
                           zFract="0.82774402"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.20334"
                           xFract="0.70179615"
                           y3="5.71335"
                           yFract="0.64636261"
                           z3="0.09753"
                           zFract="0.01178678"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35551"
                           xFract="0.83214342"
                           y3="7.45691"
                           yFract="0.843615"
                           z3="1.41313"
                           zFract="0.17078077"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96638"
                           xFract="0.67498839"
                           y3="5.57801"
                           yFract="0.63105132"
                           z3="2.75067"
                           zFract="0.33242627"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25175"
                           xFract="0.82040485"
                           y3="7.60973"
                           yFract="0.86090383"
                           z3="3.83864"
                           zFract="0.46391052"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96668"
                           xFract="0.67502233"
                           y3="5.83197"
                           yFract="0.65978232"
                           z3="5.71696"
                           zFract="0.69091082"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16645"
                           xFract="0.81075469"
                           y3="7.65049"
                           yFract="0.86551509"
                           z3="7.23396"
                           zFract="0.87424457"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s14s19s26;s19s21s26s31;s21s26s27s28s31s32;s21s23s33;s10s12s18s28s30s34;s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s49;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s36s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24278"
                           xFract="0.02746618"
                           y3="0.06929"
                           yFract="0.00783891"
                           z3="8.23019"
                           zFract="0.99464179"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77478"
                           xFract="0.20078438"
                           y3="1.60067"
                           yFract="0.18108697"
                           z3="1.48801"
                           zFract="0.17983023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11332"
                           xFract="0.01282012"
                           y3="0.21825"
                           yFract="0.02469105"
                           z3="2.63455"
                           zFract="0.31839283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84861"
                           xFract="0.20913691"
                           y3="1.52618"
                           yFract="0.17265977"
                           z3="4.04369"
                           zFract="0.4886914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07639"
                           xFract="0.00864215"
                           y3="0.13054"
                           yFract="0.01476825"
                           z3="5.40441"
                           zFract="0.65313827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67859"
                           xFract="0.18990221"
                           y3="1.16689"
                           yFract="0.13201258"
                           z3="6.69127"
                           zFract="0.80865894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20032"
                           xFract="0.0226626"
                           y3="2.94448"
                           yFract="0.33311486"
                           z3="8.10995"
                           zFract="0.98011044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15999"
                           xFract="0.13123197"
                           y3="4.4543"
                           yFract="0.50392378"
                           z3="1.43007"
                           zFract="0.17282801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80971"
                           xFract="0.99665995"
                           y3="2.7749"
                           yFract="0.31392994"
                           z3="2.93027"
                           zFract="0.35413143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27293"
                           xFract="0.14400909"
                           y3="4.5969"
                           yFract="0.52005641"
                           z3="4.23691"
                           zFract="0.51204258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12338"
                           xFract="0.01395822"
                           y3="2.80212"
                           yFract="0.31700939"
                           z3="5.55177"
                           zFract="0.67094714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18775"
                           xFract="0.13437251"
                           y3="4.71627"
                           yFract="0.53356097"
                           z3="6.66422"
                           zFract="0.80538987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65478"
                           xFract="0.97913241"
                           y3="6.10535"
                           yFract="0.69071034"
                           z3="8.25633"
                           zFract="0.99780088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28576"
                           xFract="0.14546058"
                           y3="7.28151"
                           yFract="0.82377165"
                           z3="1.43366"
                           zFract="0.17326187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50724"
                           xFract="0.96244092"
                           y3="5.70662"
                           yFract="0.64560123"
                           z3="2.68475"
                           zFract="0.32445965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36882"
                           xFract="0.15485732"
                           y3="7.44589"
                           yFract="0.84236829"
                           z3="4.10206"
                           zFract="0.49574558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.56475"
                           xFract="0.96894714"
                           y3="6.19135"
                           yFract="0.70043969"
                           z3="5.43538"
                           zFract="0.65688108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45783"
                           xFract="0.1649272"
                           y3="7.36721"
                           yFract="0.83346706"
                           z3="6.73683"
                           zFract="0.814165"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93542"
                           xFract="0.33208988"
                           y3="8.62709"
                           yFract="0.97599979"
                           z3="0.25028"
                           zFract="0.03024705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.14382"
                           xFract="0.46879857"
                           y3="1.78637"
                           yFract="0.20209558"
                           z3="1.44532"
                           zFract="0.17467102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09383"
                           xFract="0.35001112"
                           y3="8.44893"
                           yFract="0.95584419"
                           z3="2.69659"
                           zFract="0.32589054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34102"
                           xFract="0.49110819"
                           y3="1.67374"
                           yFract="0.18935352"
                           z3="4.24301"
                           zFract="0.51277978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15315"
                           xFract="0.35672211"
                           y3="8.57607"
                           yFract="0.97022779"
                           z3="5.27233"
                           zFract="0.63717602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29272"
                           xFract="0.48564392"
                           y3="1.32299"
                           yFract="0.14967248"
                           z3="6.80164"
                           zFract="0.82199747"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81268"
                           xFract="0.31820406"
                           y3="2.99109"
                           yFract="0.33838794"
                           z3="8.00554"
                           zFract="0.9674922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44605"
                           xFract="0.50299045"
                           y3="4.37504"
                           yFract="0.49495694"
                           z3="1.26825"
                           zFract="0.15327161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.78566"
                           xFract="0.31514724"
                           y3="3.38855"
                           yFract="0.38335338"
                           z3="2.94304"
                           zFract="0.35567472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57166"
                           xFract="0.51720095"
                           y3="4.39525"
                           yFract="0.49724334"
                           z3="4.1671"
                           zFract="0.50360584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96138"
                           xFract="0.33502679"
                           y3="3.13005"
                           yFract="0.35410876"
                           z3="5.57153"
                           zFract="0.67333519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30006"
                           xFract="0.48647431"
                           y3="4.51101"
                           yFract="0.5103395"
                           z3="7.06333"
                           zFract="0.85362345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81973"
                           xFract="0.31900164"
                           y3="6.05108"
                           yFract="0.68457067"
                           z3="0.08272"
                           zFract="0.00999695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58571"
                           xFract="0.51879046"
                           y3="6.99736"
                           yFract="0.7916252"
                           z3="1.28328"
                           zFract="0.15508802"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.26196"
                           xFract="0.369032"
                           y3="5.77308"
                           yFract="0.65311998"
                           z3="2.61956"
                           zFract="0.31658125"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.74986"
                           xFract="0.53736107"
                           y3="7.08185"
                           yFract="0.80118372"
                           z3="4.03276"
                           zFract="0.48737048"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03649"
                           xFract="0.34352413"
                           y3="5.82154"
                           yFract="0.65860235"
                           z3="5.44181"
                           zFract="0.65765816"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53104"
                           xFract="0.51260553"
                           y3="7.14727"
                           yFract="0.80858482"
                           z3="7.07603"
                           zFract="0.85515828"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74681"
                           xFract="0.650148"
                           y3="0.42324"
                           yFract="0.04788198"
                           z3="0.17679"
                           zFract="0.02136557"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40257"
                           xFract="0.83746741"
                           y3="1.58727"
                           yFract="0.179571"
                           z3="1.2730"
                           zFract="0.15384566"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.62856"
                           xFract="0.63677015"
                           y3="0.24051"
                           yFract="0.02720937"
                           z3="2.72862"
                           zFract="0.32976146"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23912"
                           xFract="0.81897599"
                           y3="1.28601"
                           yFract="0.14548886"
                           z3="4.34455"
                           zFract="0.52505118"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78991"
                           xFract="0.65502399"
                           y3="0.01372"
                           yFract="0.00155217"
                           z3="5.75093"
                           zFract="0.69501619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32119"
                           xFract="0.82826073"
                           y3="1.4091"
                           yFract="0.15941427"
                           z3="7.07745"
                           zFract="0.85532989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6530"
                           xFract="0.63953509"
                           y3="2.85557"
                           yFract="0.32305629"
                           z3="8.05179"
                           zFract="0.97308164"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39702"
                           xFract="0.83683953"
                           y3="4.06142"
                           yFract="0.45947649"
                           z3="1.24221"
                           zFract="0.1501246"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86948"
                           xFract="0.6640259"
                           y3="2.89998"
                           yFract="0.32808048"
                           z3="2.64367"
                           zFract="0.31949501"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4898"
                           xFract="0.84733591"
                           y3="4.29971"
                           yFract="0.48643471"
                           z3="4.25656"
                           zFract="0.51441734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01676"
                           xFract="0.68068798"
                           y3="2.93788"
                           yFract="0.33236819"
                           z3="5.78256"
                           zFract="0.69883876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59916"
                           xFract="0.85970803"
                           y3="4.34357"
                           yFract="0.49139668"
                           z3="6.84732"
                           zFract="0.82751803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1918"
                           xFract="0.7004906"
                           y3="5.71484"
                           yFract="0.64653117"
                           z3="0.0818"
                           zFract="0.00988576"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3604"
                           xFract="0.83269664"
                           y3="7.43728"
                           yFract="0.84139422"
                           z3="1.41866"
                           zFract="0.17144908"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97633"
                           xFract="0.67611405"
                           y3="5.58296"
                           yFract="0.63161133"
                           z3="2.75685"
                           zFract="0.33317314"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25538"
                           xFract="0.82081552"
                           y3="7.61231"
                           yFract="0.86119571"
                           z3="3.83878"
                           zFract="0.46392744"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98303"
                           xFract="0.67687204"
                           y3="5.84281"
                           yFract="0.66100867"
                           z3="5.71839"
                           zFract="0.69108364"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.16939"
                           xFract="0.8110873"
                           y3="7.65518"
                           yFract="0.86604568"
                           z3="7.23111"
                           zFract="0.87390014"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s8s14s19s26;s19s21s26s31;s21s26s27s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s49s50;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2307"
                           xFract="0.02609955"
                           y3="0.08141"
                           yFract="0.00921007"
                           z3="8.2257"
                           zFract="0.99409916"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76476"
                           xFract="0.1996508"
                           y3="1.60602"
                           yFract="0.18169222"
                           z3="1.49855"
                           zFract="0.18110401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11465"
                           xFract="0.01297058"
                           y3="0.21323"
                           yFract="0.02412313"
                           z3="2.6280"
                           zFract="0.31760125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85955"
                           xFract="0.21037458"
                           y3="1.52234"
                           yFract="0.17222534"
                           z3="4.04016"
                           zFract="0.48826479"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08115"
                           xFract="0.00918066"
                           y3="0.14775"
                           yFract="0.01671525"
                           z3="5.39647"
                           zFract="0.65217869"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67648"
                           xFract="0.1896635"
                           y3="1.16359"
                           yFract="0.13163924"
                           z3="6.68746"
                           zFract="0.80819849"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20333"
                           xFract="0.02300313"
                           y3="2.94299"
                           yFract="0.33294629"
                           z3="8.10951"
                           zFract="0.98005727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16336"
                           xFract="0.13161322"
                           y3="4.46623"
                           yFract="0.50527345"
                           z3="1.44648"
                           zFract="0.17481121"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80246"
                           xFract="0.99583974"
                           y3="2.78903"
                           yFract="0.31552849"
                           z3="2.93309"
                           zFract="0.35447224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27923"
                           xFract="0.14472182"
                           y3="4.59374"
                           yFract="0.51969891"
                           z3="4.23908"
                           zFract="0.51230483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12636"
                           xFract="0.01429536"
                           y3="2.79328"
                           yFract="0.3160093"
                           z3="5.53501"
                           zFract="0.66892165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18689"
                           xFract="0.13427522"
                           y3="4.70563"
                           yFract="0.53235725"
                           z3="6.67213"
                           zFract="0.80634582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65585"
                           xFract="0.97925346"
                           y3="6.09443"
                           yFract="0.68947494"
                           z3="8.25635"
                           zFract="0.9978033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27987"
                           xFract="0.14479423"
                           y3="7.28551"
                           yFract="0.82422418"
                           z3="1.43411"
                           zFract="0.17331626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50746"
                           xFract="0.96246581"
                           y3="5.6955"
                           yFract="0.6443432"
                           z3="2.68655"
                           zFract="0.32467718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36902"
                           xFract="0.15487995"
                           y3="7.4385"
                           yFract="0.84153224"
                           z3="4.10433"
                           zFract="0.49601991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.55848"
                           xFract="0.9682378"
                           y3="6.19017"
                           yFract="0.7003062"
                           z3="5.42929"
                           zFract="0.65614508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4587"
                           xFract="0.16502562"
                           y3="7.37186"
                           yFract="0.83399313"
                           z3="6.73973"
                           zFract="0.81451547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93291"
                           xFract="0.33180592"
                           y3="8.62313"
                           yFract="0.97555178"
                           z3="0.25414"
                           zFract="0.03071354"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.14031"
                           xFract="0.46840147"
                           y3="1.77919"
                           yFract="0.20128329"
                           z3="1.43937"
                           zFract="0.17395194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09075"
                           xFract="0.34966267"
                           y3="8.44008"
                           yFract="0.95484297"
                           z3="2.6938"
                           zFract="0.32555336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33166"
                           xFract="0.49004928"
                           y3="1.66849"
                           yFract="0.18875958"
                           z3="4.23775"
                           zFract="0.5121441"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15396"
                           xFract="0.35681374"
                           y3="8.56614"
                           yFract="0.96910439"
                           z3="5.28032"
                           zFract="0.63814164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.28306"
                           xFract="0.48455106"
                           y3="1.32884"
                           yFract="0.1503343"
                           z3="6.79677"
                           zFract="0.82140892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81305"
                           xFract="0.31824592"
                           y3="2.9851"
                           yFract="0.33771028"
                           z3="7.99989"
                           zFract="0.96680938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44449"
                           xFract="0.50281396"
                           y3="4.37174"
                           yFract="0.49458361"
                           z3="1.27629"
                           zFract="0.15424326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.77545"
                           xFract="0.31399216"
                           y3="3.38912"
                           yFract="0.38341786"
                           z3="2.92626"
                           zFract="0.35364681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55499"
                           xFract="0.51531504"
                           y3="4.39149"
                           yFract="0.49681796"
                           z3="4.17243"
                           zFract="0.50424999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96398"
                           xFract="0.33532093"
                           y3="3.13477"
                           yFract="0.35464274"
                           z3="5.56563"
                           zFract="0.67262216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29575"
                           xFract="0.48598671"
                           y3="4.53788"
                           yFract="0.51337936"
                           z3="7.05823"
                           zFract="0.8530071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8158"
                           xFract="0.31855703"
                           y3="6.02076"
                           yFract="0.68114051"
                           z3="0.09213"
                           zFract="0.01113417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58951"
                           xFract="0.51922036"
                           y3="6.99822"
                           yFract="0.79172249"
                           z3="1.28535"
                           zFract="0.15533819"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.26175"
                           xFract="0.36900824"
                           y3="5.75855"
                           yFract="0.65147617"
                           z3="2.63668"
                           zFract="0.31865025"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.76294"
                           xFract="0.53884084"
                           y3="7.08203"
                           yFract="0.80120409"
                           z3="4.0302"
                           zFract="0.48706109"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02503"
                           xFract="0.34222764"
                           y3="5.82204"
                           yFract="0.65865892"
                           z3="5.43556"
                           zFract="0.65690283"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53111"
                           xFract="0.51261345"
                           y3="7.14523"
                           yFract="0.80835403"
                           z3="7.07165"
                           zFract="0.85462894"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75946"
                           xFract="0.65157912"
                           y3="0.42307"
                           yFract="0.04786275"
                           z3="0.17593"
                           zFract="0.02126164"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39731"
                           xFract="0.83687234"
                           y3="1.5892"
                           yFract="0.17978934"
                           z3="1.2806"
                           zFract="0.15476414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.64693"
                           xFract="0.63884838"
                           y3="0.24985"
                           yFract="0.02826603"
                           z3="2.74858"
                           zFract="0.33217368"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23171"
                           xFract="0.81813768"
                           y3="1.28069"
                           yFract="0.144887"
                           z3="4.34563"
                           zFract="0.5251817"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78514"
                           xFract="0.65448435"
                           y3="0.02098"
                           yFract="0.00237351"
                           z3="5.74562"
                           zFract="0.69437446"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32845"
                           xFract="0.82908207"
                           y3="1.40885"
                           yFract="0.15938599"
                           z3="7.07483"
                           zFract="0.85501326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65304"
                           xFract="0.63953962"
                           y3="2.87927"
                           yFract="0.32573752"
                           z3="8.04116"
                           zFract="0.97179698"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40028"
                           xFract="0.83720834"
                           y3="4.06795"
                           yFract="0.46021524"
                           z3="1.24039"
                           zFract="0.14990465"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87041"
                           xFract="0.66413111"
                           y3="2.90568"
                           yFract="0.32872534"
                           z3="2.65734"
                           zFract="0.32114707"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49581"
                           xFract="0.84801584"
                           y3="4.31069"
                           yFract="0.4876769"
                           z3="4.26206"
                           zFract="0.51508203"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01652"
                           xFract="0.68066083"
                           y3="2.93971"
                           yFract="0.33257522"
                           z3="5.7785"
                           zFract="0.6983481"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60589"
                           xFract="0.86046941"
                           y3="4.32931"
                           yFract="0.48978342"
                           z3="6.84582"
                           zFract="0.82733675"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17966"
                           xFract="0.69911718"
                           y3="5.71612"
                           yFract="0.64667598"
                           z3="0.06532"
                           zFract="0.00789411"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36451"
                           xFract="0.83316161"
                           y3="7.41905"
                           yFract="0.83933183"
                           z3="1.42453"
                           zFract="0.17215849"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98782"
                           xFract="0.67741394"
                           y3="5.58811"
                           yFract="0.63219396"
                           z3="2.7621"
                           zFract="0.33380761"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25907"
                           xFract="0.82123297"
                           y3="7.61461"
                           yFract="0.86145592"
                           z3="3.83998"
                           zFract="0.46407247"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00014"
                           xFract="0.67880773"
                           y3="5.85348"
                           yFract="0.66221579"
                           z3="5.71933"
                           zFract="0.69119724"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17271"
                           xFract="0.81146289"
                           y3="7.65981"
                           yFract="0.86656948"
                           z3="7.22728"
                           zFract="0.87343727"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s12s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s8s14s19s26;s19s21s26s31;s21s26s27s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s30s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21814"
                           xFract="0.02467861"
                           y3="0.09369"
                           yFract="0.01059934"
                           z3="8.22205"
                           zFract="0.99365804"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75371"
                           xFract="0.19840069"
                           y3="1.61134"
                           yFract="0.18229409"
                           z3="1.50877"
                           zFract="0.18233913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11559"
                           xFract="0.01307693"
                           y3="0.20822"
                           yFract="0.02355634"
                           z3="2.62209"
                           zFract="0.31688701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86961"
                           xFract="0.21151268"
                           y3="1.51736"
                           yFract="0.17166194"
                           z3="4.03701"
                           zFract="0.4878841"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08523"
                           xFract="0.00964224"
                           y3="0.16393"
                           yFract="0.01854573"
                           z3="5.38869"
                           zFract="0.65123846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67561"
                           xFract="0.18956508"
                           y3="1.16134"
                           yFract="0.1313847"
                           z3="6.68423"
                           zFract="0.80780814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20712"
                           xFract="0.0234319"
                           y3="2.94003"
                           yFract="0.33261142"
                           z3="8.10932"
                           zFract="0.9800343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16808"
                           xFract="0.1321472"
                           y3="4.4781"
                           yFract="0.50661633"
                           z3="1.46219"
                           zFract="0.17670981"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7956"
                           xFract="0.99506366"
                           y3="2.80304"
                           yFract="0.31711347"
                           z3="2.93571"
                           zFract="0.35478887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28515"
                           xFract="0.14539157"
                           y3="4.5911"
                           yFract="0.51940024"
                           z3="4.24084"
                           zFract="0.51251753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12949"
                           xFract="0.01464946"
                           y3="2.78345"
                           yFract="0.31489721"
                           z3="5.51802"
                           zFract="0.66686836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18729"
                           xFract="0.13432047"
                           y3="4.69499"
                           yFract="0.53115352"
                           z3="6.68116"
                           zFract="0.80743712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65778"
                           xFract="0.97947181"
                           y3="6.08235"
                           yFract="0.68810831"
                           z3="8.2559"
                           zFract="0.99774891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27406"
                           xFract="0.14413693"
                           y3="7.28906"
                           yFract="0.8246258"
                           z3="1.43557"
                           zFract="0.1734927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50807"
                           xFract="0.96253482"
                           y3="5.68589"
                           yFract="0.643256"
                           z3="2.68885"
                           zFract="0.32495514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36918"
                           xFract="0.15489805"
                           y3="7.42989"
                           yFract="0.84055818"
                           z3="4.10587"
                           zFract="0.49620603"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.55174"
                           xFract="0.96747529"
                           y3="6.18955"
                           yFract="0.70023606"
                           z3="5.42337"
                           zFract="0.65542963"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45993"
                           xFract="0.16516477"
                           y3="7.37643"
                           yFract="0.83451014"
                           z3="6.74279"
                           zFract="0.81488528"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93083"
                           xFract="0.33157061"
                           y3="8.61961"
                           yFract="0.97515356"
                           z3="0.25689"
                           zFract="0.03104588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13672"
                           xFract="0.46799533"
                           y3="1.77154"
                           yFract="0.20041783"
                           z3="1.43359"
                           zFract="0.17325341"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0880"
                           xFract="0.34935156"
                           y3="8.4321"
                           yFract="0.95394018"
                           z3="2.69132"
                           zFract="0.32525365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3228"
                           xFract="0.48904693"
                           y3="1.66314"
                           yFract="0.18815432"
                           z3="4.23212"
                           zFract="0.5114637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15517"
                           xFract="0.35695063"
                           y3="8.55582"
                           yFract="0.96793687"
                           z3="5.28867"
                           zFract="0.63915076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27167"
                           xFract="0.48326249"
                           y3="1.33553"
                           yFract="0.15109116"
                           z3="6.79241"
                           zFract="0.820882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81265"
                           xFract="0.31820067"
                           y3="2.97929"
                           yFract="0.33705298"
                           z3="7.99513"
                           zFract="0.96623412"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44295"
                           xFract="0.50263974"
                           y3="4.3676"
                           yFract="0.49411524"
                           z3="1.28363"
                           zFract="0.15513032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76599"
                           xFract="0.31292193"
                           y3="3.38879"
                           yFract="0.38338053"
                           z3="2.90857"
                           zFract="0.35150893"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53889"
                           xFract="0.51349362"
                           y3="4.38722"
                           yFract="0.49633489"
                           z3="4.17885"
                           zFract="0.50502587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96578"
                           xFract="0.33552457"
                           y3="3.13975"
                           yFract="0.35520614"
                           z3="5.55969"
                           zFract="0.67190429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29212"
                           xFract="0.48557604"
                           y3="4.56567"
                           yFract="0.51652329"
                           z3="7.05225"
                           zFract="0.8522844"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81082"
                           xFract="0.31799364"
                           y3="5.98916"
                           yFract="0.67756554"
                           z3="0.10102"
                           zFract="0.01220855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59483"
                           xFract="0.51982222"
                           y3="7.00127"
                           yFract="0.79206755"
                           z3="1.28749"
                           zFract="0.15559682"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.2586"
                           xFract="0.36865187"
                           y3="5.74477"
                           yFract="0.64991721"
                           z3="2.65543"
                           zFract="0.32091624"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.77547"
                           xFract="0.54025838"
                           y3="7.08341"
                           yFract="0.80136021"
                           z3="4.02839"
                           zFract="0.48684235"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.01346"
                           xFract="0.3409187"
                           y3="5.82355"
                           yFract="0.65882975"
                           z3="5.42917"
                           zFract="0.65613058"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53082"
                           xFract="0.51258064"
                           y3="7.14424"
                           yFract="0.80824203"
                           z3="7.06706"
                           zFract="0.85407423"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77055"
                           xFract="0.65283376"
                           y3="0.4205"
                           yFract="0.047572"
                           z3="0.17565"
                           zFract="0.0212278"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39287"
                           xFract="0.83637003"
                           y3="1.59103"
                           yFract="0.17999638"
                           z3="1.28879"
                           zFract="0.15575392"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.66543"
                           xFract="0.64094132"
                           y3="0.25885"
                           yFract="0.02928421"
                           z3="2.76794"
                           zFract="0.33451339"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22392"
                           xFract="0.81725638"
                           y3="1.27682"
                           yFract="0.14444918"
                           z3="4.34544"
                           zFract="0.52515874"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78039"
                           xFract="0.65394697"
                           y3="0.02707"
                           yFract="0.00306248"
                           z3="5.73866"
                           zFract="0.69353332"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33739"
                           xFract="0.83009347"
                           y3="1.40883"
                           yFract="0.15938373"
                           z3="7.07098"
                           zFract="0.85454797"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65378"
                           xFract="0.63962333"
                           y3="2.90335"
                           yFract="0.32846174"
                           z3="8.03249"
                           zFract="0.97074918"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40398"
                           xFract="0.83762693"
                           y3="4.07471"
                           yFract="0.46098002"
                           z3="1.23846"
                           zFract="0.1496714"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87173"
                           xFract="0.66428045"
                           y3="2.9112"
                           yFract="0.32934982"
                           z3="2.67223"
                           zFract="0.32294657"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50062"
                           xFract="0.84856"
                           y3="4.32113"
                           yFract="0.488858"
                           z3="4.26813"
                           zFract="0.51581561"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01525"
                           xFract="0.68051715"
                           y3="2.94171"
                           yFract="0.33280148"
                           z3="5.77222"
                           zFract="0.69758915"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61196"
                           xFract="0.86115612"
                           y3="4.31545"
                           yFract="0.48821541"
                           z3="6.84467"
                           zFract="0.82719777"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16703"
                           xFract="0.69768832"
                           y3="5.71713"
                           yFract="0.64679024"
                           z3="0.04814"
                           zFract="0.00581786"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36781"
                           xFract="0.83353494"
                           y3="7.40224"
                           yFract="0.83743008"
                           z3="1.43065"
                           zFract="0.17289811"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.00073"
                           xFract="0.67887447"
                           y3="5.59331"
                           yFract="0.63278224"
                           z3="2.76643"
                           zFract="0.33433091"/>
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                           id="a52"
                           x3="7.26288"
                           xFract="0.82166401"
                           y3="7.61659"
                           yFract="0.86167992"
                           z3="3.84225"
                           zFract="0.4643468"/>
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                           id="a53"
                           x3="6.01797"
                           xFract="0.68082487"
                           y3="5.86396"
                           yFract="0.66340141"
                           z3="5.71977"
                           zFract="0.69125041"/>
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                           id="a54"
                           x3="7.17645"
                           xFract="0.81188601"
                           y3="7.66434"
                           yFract="0.86708197"
                           z3="7.22247"
                           zFract="0.87285597"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s27s28;s25s29;s8s14s19s26;s19s21s26s31;s26s27s28s31s32;s21s23s33;s10s12s16s18s28s29s30s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20521"
                           xFract="0.02321581"
                           y3="0.10606"
                           yFract="0.01199878"
                           z3="8.2193"
                           zFract="0.9933257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74168"
                           xFract="0.19703971"
                           y3="1.6166"
                           yFract="0.18288916"
                           z3="1.51855"
                           zFract="0.18352107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11609"
                           xFract="0.01313349"
                           y3="0.20327"
                           yFract="0.02299634"
                           z3="2.61688"
                           zFract="0.31625736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87875"
                           xFract="0.21254671"
                           y3="1.51126"
                           yFract="0.17097184"
                           z3="4.03423"
                           zFract="0.48754813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08866"
                           xFract="0.01003028"
                           y3="0.17897"
                           yFract="0.02024723"
                           z3="5.38103"
                           zFract="0.65031273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67602"
                           xFract="0.18961146"
                           y3="1.16016"
                           yFract="0.1312512"
                           z3="6.68162"
                           zFract="0.80749271"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21169"
                           xFract="0.02394891"
                           y3="2.93559"
                           yFract="0.33210911"
                           z3="8.10947"
                           zFract="0.98005243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17412"
                           xFract="0.13283052"
                           y3="4.48982"
                           yFract="0.50794223"
                           z3="1.47703"
                           zFract="0.17850326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78916"
                           xFract="0.99433509"
                           y3="2.81683"
                           yFract="0.31867356"
                           z3="2.93811"
                           zFract="0.35507892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29064"
                           xFract="0.14601266"
                           y3="4.5890"
                           yFract="0.51916266"
                           z3="4.24222"
                           zFract="0.51268431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13279"
                           xFract="0.0150228"
                           y3="2.77271"
                           yFract="0.31368218"
                           z3="5.50089"
                           zFract="0.66479815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.18897"
                           xFract="0.13451053"
                           y3="4.68439"
                           yFract="0.52995432"
                           z3="6.69118"
                           zFract="0.80864807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66051"
                           xFract="0.97978066"
                           y3="6.06918"
                           yFract="0.68661836"
                           z3="8.25493"
                           zFract="0.99763169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26836"
                           xFract="0.14349208"
                           y3="7.29209"
                           yFract="0.82496859"
                           z3="1.43792"
                           zFract="0.17377671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50907"
                           xFract="0.96264795"
                           y3="5.67792"
                           yFract="0.64235434"
                           z3="2.69171"
                           zFract="0.32530078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36928"
                           xFract="0.15490936"
                           y3="7.42012"
                           yFract="0.83945288"
                           z3="4.10668"
                           zFract="0.49630392"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5447"
                           xFract="0.96667884"
                           y3="6.18948"
                           yFract="0.70022814"
                           z3="5.41774"
                           zFract="0.65474923"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46145"
                           xFract="0.16533673"
                           y3="7.38085"
                           yFract="0.83501018"
                           z3="6.74607"
                           zFract="0.81528168"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92916"
                           xFract="0.33138167"
                           y3="8.61651"
                           yFract="0.97480285"
                           z3="0.25851"
                           zFract="0.03124167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13317"
                           xFract="0.46759371"
                           y3="1.76345"
                           yFract="0.19950259"
                           z3="1.42799"
                           zFract="0.17257664"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0856"
                           xFract="0.34908004"
                           y3="8.42498"
                           yFract="0.95313468"
                           z3="2.68919"
                           zFract="0.32499623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31446"
                           xFract="0.48810341"
                           y3="1.65771"
                           yFract="0.18754002"
                           z3="4.22612"
                           zFract="0.51073858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15676"
                           xFract="0.35713051"
                           y3="8.5451"
                           yFract="0.96672409"
                           z3="5.29733"
                           zFract="0.64019734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.25872"
                           xFract="0.48179743"
                           y3="1.34301"
                           yFract="0.15193738"
                           z3="6.78864"
                           zFract="0.82042638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81156"
                           xFract="0.31807735"
                           y3="2.97375"
                           yFract="0.33642623"
                           z3="7.99124"
                           zFract="0.965764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44148"
                           xFract="0.50247343"
                           y3="4.36269"
                           yFract="0.49355976"
                           z3="1.29027"
                           zFract="0.15593279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.75732"
                           xFract="0.31194107"
                           y3="3.38746"
                           yFract="0.38323006"
                           z3="2.89007"
                           zFract="0.34927315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52357"
                           xFract="0.51176044"
                           y3="4.38252"
                           yFract="0.49580317"
                           z3="4.18627"
                           zFract="0.50592259"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96675"
                           xFract="0.33563431"
                           y3="3.14496"
                           yFract="0.35579556"
                           z3="5.55378"
                           zFract="0.67119005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28914"
                           xFract="0.48523891"
                           y3="4.59411"
                           yFract="0.51974077"
                           z3="7.04539"
                           zFract="0.85145535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80481"
                           xFract="0.31731371"
                           y3="5.95654"
                           yFract="0.67387517"
                           z3="0.10948"
                           zFract="0.01323097"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60146"
                           xFract="0.52057229"
                           y3="7.00635"
                           yFract="0.79264226"
                           z3="1.28977"
                           zFract="0.15587236"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.25263"
                           xFract="0.36797648"
                           y3="5.73199"
                           yFract="0.64847139"
                           z3="2.67562"
                           zFract="0.32335626"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.78736"
                           xFract="0.54160352"
                           y3="7.08601"
                           yFract="0.80165435"
                           z3="4.02733"
                           zFract="0.48671424"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.00179"
                           xFract="0.33959845"
                           y3="5.82616"
                           yFract="0.65912502"
                           z3="5.42267"
                           zFract="0.65534504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53007"
                           xFract="0.51249579"
                           y3="7.14432"
                           yFract="0.80825108"
                           z3="7.06228"
                           zFract="0.85349655"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78001"
                           xFract="0.65390398"
                           y3="0.41567"
                           yFract="0.04702557"
                           z3="0.17586"
                           zFract="0.02125318"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38926"
                           xFract="0.83596162"
                           y3="1.59283"
                           yFract="0.18020001"
                           z3="1.29755"
                           zFract="0.15681259"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68389"
                           xFract="0.64302974"
                           y3="0.26747"
                           yFract="0.03025941"
                           z3="2.78652"
                           zFract="0.33675884"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21586"
                           xFract="0.81634454"
                           y3="1.27451"
                           yFract="0.14418784"
                           z3="4.34401"
                           zFract="0.52498592"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77562"
                           xFract="0.65340733"
                           y3="0.03199"
                           yFract="0.00361909"
                           z3="5.73019"
                           zFract="0.6925097"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34782"
                           xFract="0.83127344"
                           y3="1.40913"
                           yFract="0.15941767"
                           z3="7.06591"
                           zFract="0.85393525"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65521"
                           xFract="0.63978511"
                           y3="2.92761"
                           yFract="0.33120632"
                           z3="8.02576"
                           zFract="0.96993584"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40804"
                           xFract="0.83808624"
                           y3="4.08169"
                           yFract="0.46176968"
                           z3="1.23637"
                           zFract="0.14941882"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87342"
                           xFract="0.66447164"
                           y3="2.91655"
                           yFract="0.32995508"
                           z3="2.68827"
                           zFract="0.32488505"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50416"
                           xFract="0.84896049"
                           y3="4.33095"
                           yFract="0.48996895"
                           z3="4.27481"
                           zFract="0.5166229"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01292"
                           xFract="0.68025355"
                           y3="2.94381"
                           yFract="0.33303906"
                           z3="5.7637"
                           zFract="0.69655948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61732"
                           xFract="0.8617625"
                           y3="4.30203"
                           yFract="0.48669718"
                           z3="6.84385"
                           zFract="0.82709867"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15407"
                           xFract="0.69622213"
                           y3="5.71783"
                           yFract="0.64686944"
                           z3="0.03037"
                           zFract="0.0036703"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37029"
                           xFract="0.83381551"
                           y3="7.38687"
                           yFract="0.83569124"
                           z3="1.43693"
                           zFract="0.17365706"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.01488"
                           xFract="0.68047529"
                           y3="5.59841"
                           yFract="0.63335922"
                           z3="2.76987"
                           zFract="0.33474664"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26687"
                           xFract="0.8221154"
                           y3="7.61823"
                           yFract="0.86186545"
                           z3="3.84561"
                           zFract="0.46475287"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03647"
                           xFract="0.68291781"
                           y3="5.8742"
                           yFract="0.66455989"
                           z3="5.71968"
                           zFract="0.69123954"/>
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                           id="a54"
                           x3="7.18063"
                           xFract="0.8123589"
                           y3="7.66872"
                           yFract="0.86757749"
                           z3="7.21673"
                           zFract="0.87216227"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.19201"
                           xFract="0.02172247"
                           y3="0.11844"
                           yFract="0.01339935"
                           z3="8.21751"
                           zFract="0.99310937"/>
                     <atom elementType="Cu"
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                           x3="1.72875"
                           xFract="0.19557691"
                           y3="1.62174"
                           yFract="0.18347066"
                           z3="1.52777"
                           zFract="0.18463533"/>
                     <atom elementType="Cu"
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                           x3="0.11611"
                           xFract="0.01313575"
                           y3="0.19843"
                           yFract="0.02244878"
                           z3="2.61246"
                           zFract="0.31572319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88689"
                           xFract="0.2134676"
                           y3="1.50407"
                           yFract="0.17015842"
                           z3="4.0318"
                           zFract="0.48725446"/>
                     <atom elementType="Cu"
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                           x3="0.09149"
                           xFract="0.01035044"
                           y3="0.19273"
                           yFract="0.02180393"
                           z3="5.37344"
                           zFract="0.64939545"/>
                     <atom elementType="Cu"
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                           x3="1.67775"
                           xFract="0.18980718"
                           y3="1.16008"
                           yFract="0.13124215"
                           z3="6.67968"
                           zFract="0.80725826"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21707"
                           xFract="0.02455756"
                           y3="2.92971"
                           yFract="0.3314439"
                           z3="8.11007"
                           zFract="0.98012494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18141"
                           xFract="0.13365525"
                           y3="4.5013"
                           yFract="0.50924099"
                           z3="1.49082"
                           zFract="0.18016982"/>
                     <atom elementType="Cu"
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                           x3="8.78316"
                           xFract="0.99365629"
                           y3="2.83031"
                           yFract="0.32019858"
                           z3="2.94029"
                           zFract="0.35534238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29567"
                           xFract="0.14658171"
                           y3="4.58742"
                           yFract="0.51898391"
                           z3="4.24325"
                           zFract="0.51280879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13625"
                           xFract="0.01541423"
                           y3="2.76113"
                           yFract="0.31237211"
                           z3="5.48369"
                           zFract="0.66271948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.1919"
                           xFract="0.13484201"
                           y3="4.67386"
                           yFract="0.52876304"
                           z3="6.70205"
                           zFract="0.80996174"/>
                     <atom elementType="Cu"
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                           xFract="0.98017096"
                           y3="6.05501"
                           yFract="0.68501528"
                           z3="8.25345"
                           zFract="0.99745282"/>
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                           xFract="0.14286193"
                           y3="7.29454"
                           yFract="0.82524576"
                           z3="1.44105"
                           zFract="0.17415498"/>
                     <atom elementType="Cu"
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                           x3="8.51049"
                           xFract="0.9628086"
                           y3="5.6717"
                           yFract="0.64165066"
                           z3="2.6952"
                           zFract="0.32572256"/>
                     <atom elementType="Cu"
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                           xFract="0.15491049"
                           y3="7.40924"
                           yFract="0.838222"
                           z3="4.10677"
                           zFract="0.49631479"/>
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                           xFract="0.96586769"
                           y3="6.18996"
                           yFract="0.70028244"
                           z3="5.41255"
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                           x3="1.46318"
                           xFract="0.16553245"
                           y3="7.38508"
                           yFract="0.83548873"
                           z3="6.74962"
                           zFract="0.81571071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92787"
                           xFract="0.33123573"
                           y3="8.61384"
                           yFract="0.97450079"
                           z3="0.25901"
                           zFract="0.03130209"/>
                     <atom elementType="Cu"
                           id="a20"
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                           xFract="0.4672068"
                           y3="1.75495"
                           yFract="0.19854097"
                           z3="1.42261"
                           zFract="0.17192645"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.34885378"
                           y3="8.41873"
                           yFract="0.95242761"
                           z3="2.68745"
                           zFract="0.32478595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30666"
                           xFract="0.48722098"
                           y3="1.6522"
                           yFract="0.18691666"
                           z3="4.2198"
                           zFract="0.50997479"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15875"
                           xFract="0.35735565"
                           y3="8.53401"
                           yFract="0.96546946"
                           z3="5.30621"
                           zFract="0.64127052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24444"
                           xFract="0.48018191"
                           y3="1.3512"
                           yFract="0.15286393"
                           z3="6.78552"
                           zFract="0.82004932"/>
                     <atom elementType="Cu"
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                           xFract="0.31788277"
                           y3="2.96859"
                           yFract="0.33584247"
                           z3="7.98821"
                           zFract="0.96539782"/>
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                           xFract="0.5023207"
                           y3="4.3571"
                           yFract="0.49292736"
                           z3="1.29621"
                           zFract="0.15665065"/>
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                           x3="2.74954"
                           xFract="0.31106091"
                           y3="3.38501"
                           yFract="0.38295289"
                           z3="2.8709"
                           zFract="0.3469564"/>
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                           xFract="0.51013812"
                           y3="4.37748"
                           yFract="0.49523299"
                           z3="4.19462"
                           zFract="0.50693171"/>
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                           xFract="0.33564449"
                           y3="3.15035"
                           yFract="0.35640534"
                           z3="5.5480"
                           zFract="0.67049152"/>
                     <atom elementType="Cu"
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                           xFract="0.48496965"
                           y3="4.62293"
                           yFract="0.52300123"
                           z3="7.03765"
                           zFract="0.85051995"/>
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                           xFract="0.31652405"
                           y3="5.92317"
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                           z3="0.1176"
                           zFract="0.01421229"/>
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                           y3="7.01326"
                           yFract="0.793424"
                           z3="1.29225"
                           zFract="0.15617207"/>
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                           z3="2.69704"
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                           y3="7.0898"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s26s31;s8s26s27s28s31s32;s21s23s33;s10s12s16s18s28s29s30s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s26s32s44;s15s49;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s28s30s34s36s46s48;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17869"
                           xFract="0.02021555"
                           y3="0.13074"
                           yFract="0.01479088"
                           z3="8.21675"
                           zFract="0.99301752"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7150"
                           xFract="0.19402135"
                           y3="1.6267"
                           yFract="0.18403179"
                           z3="1.53633"
                           zFract="0.18566983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11561"
                           xFract="0.01307919"
                           y3="0.19373"
                           yFract="0.02191706"
                           z3="2.60888"
                           zFract="0.31529054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89399"
                           xFract="0.21427084"
                           y3="1.4958"
                           yFract="0.16922282"
                           z3="4.0297"
                           zFract="0.48700067"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09375"
                           xFract="0.01060612"
                           y3="0.20509"
                           yFract="0.02320224"
                           z3="5.36586"
                           zFract="0.64847939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6808"
                           xFract="0.19015223"
                           y3="1.16107"
                           yFract="0.13135415"
                           z3="6.67842"
                           zFract="0.80710598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22324"
                           xFract="0.02525558"
                           y3="2.92239"
                           yFract="0.33061577"
                           z3="8.11119"
                           zFract="0.9802603"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18989"
                           xFract="0.13461461"
                           y3="4.51246"
                           yFract="0.51050354"
                           z3="1.5034"
                           zFract="0.18169015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77761"
                           xFract="0.99302841"
                           y3="2.84339"
                           yFract="0.32167834"
                           z3="2.94221"
                           zFract="0.35557442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3002"
                           xFract="0.1470942"
                           y3="4.58633"
                           yFract="0.5188606"
                           z3="4.24393"
                           zFract="0.51289097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13989"
                           xFract="0.01582603"
                           y3="2.74882"
                           yFract="0.31097945"
                           z3="5.46654"
                           zFract="0.66064685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.19604"
                           xFract="0.13531038"
                           y3="4.66344"
                           yFract="0.52758421"
                           z3="6.71361"
                           zFract="0.8113588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66807"
                           xFract="0.98063593"
                           y3="6.03994"
                           yFract="0.68331038"
                           z3="8.25147"
                           zFract="0.99721353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2574"
                           xFract="0.14225215"
                           y3="7.29634"
                           yFract="0.8254494"
                           z3="1.44481"
                           zFract="0.17460938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51235"
                           xFract="0.96301902"
                           y3="5.6673"
                           yFract="0.64115288"
                           z3="2.69936"
                           zFract="0.32622531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36921"
                           xFract="0.15490144"
                           y3="7.39735"
                           yFract="0.83687686"
                           z3="4.10617"
                           zFract="0.49624228"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.53043"
                           xFract="0.96506445"
                           y3="6.19097"
                           yFract="0.7003967"
                           z3="5.40792"
                           zFract="0.65356246"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46506"
                           xFract="0.16574514"
                           y3="7.38908"
                           yFract="0.83594126"
                           z3="6.75345"
                           zFract="0.81617357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92695"
                           xFract="0.33113165"
                           y3="8.61159"
                           yFract="0.97424624"
                           z3="0.25839"
                           zFract="0.03122716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.12657"
                           xFract="0.46684704"
                           y3="1.74605"
                           yFract="0.1975341"
                           z3="1.41746"
                           zFract="0.17130406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08203"
                           xFract="0.34867616"
                           y3="8.41334"
                           yFract="0.95181782"
                           z3="2.68613"
                           zFract="0.32462642"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2994"
                           xFract="0.48639964"
                           y3="1.64665"
                           yFract="0.18628878"
                           z3="4.21318"
                           zFract="0.50917474"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1611"
                           xFract="0.35762151"
                           y3="8.52256"
                           yFract="0.9641741"
                           z3="5.31525"
                           zFract="0.64236303"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22908"
                           xFract="0.4784442"
                           y3="1.36002"
                           yFract="0.15386176"
                           z3="6.7831"
                           zFract="0.81975686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80757"
                           xFract="0.31762596"
                           y3="2.96393"
                           yFract="0.33531527"
                           z3="7.98606"
                           zFract="0.96513798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43894"
                           xFract="0.50218608"
                           y3="4.35092"
                           yFract="0.4922282"
                           z3="1.30151"
                           zFract="0.15729117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74273"
                           xFract="0.31029048"
                           y3="3.38134"
                           yFract="0.38253769"
                           z3="2.85124"
                           zFract="0.34458043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49604"
                           xFract="0.50864591"
                           y3="4.37219"
                           yFract="0.49463452"
                           z3="4.20376"
                           zFract="0.50803631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96602"
                           xFract="0.33555172"
                           y3="3.15587"
                           yFract="0.35702983"
                           z3="5.54241"
                           zFract="0.66981596"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28494"
                           xFract="0.48476375"
                           y3="4.65183"
                           yFract="0.52627075"
                           z3="7.02903"
                           zFract="0.8494782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78993"
                           xFract="0.31563031"
                           y3="5.88936"
                           yFract="0.66627497"
                           z3="0.12547"
                           zFract="0.01516341"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61781"
                           xFract="0.522422"
                           y3="7.02181"
                           yFract="0.79439128"
                           z3="1.29499"
                           zFract="0.15650321"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.23295"
                           xFract="0.36575004"
                           y3="5.71045"
                           yFract="0.64603452"
                           z3="2.71948"
                           zFract="0.32865687"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.80887"
                           xFract="0.54403699"
                           y3="7.09473"
                           yFract="0.80264086"
                           z3="4.02742"
                           zFract="0.48672512"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97823"
                           xFract="0.33693306"
                           y3="5.83498"
                           yFract="0.66012285"
                           z3="5.40942"
                           zFract="0.65374374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52686"
                           xFract="0.51213264"
                           y3="7.14776"
                           yFract="0.80864025"
                           z3="7.05238"
                           zFract="0.85230011"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7938"
                           xFract="0.65546407"
                           y3="0.39981"
                           yFract="0.0452313"
                           z3="0.17747"
                           zFract="0.02144775"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38442"
                           xFract="0.83541407"
                           y3="1.59667"
                           yFract="0.18063444"
                           z3="1.31658"
                           zFract="0.15911242"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.72008"
                           xFract="0.64712398"
                           y3="0.28344"
                           yFract="0.03206613"
                           z3="2.82054"
                           zFract="0.34087025"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19947"
                           xFract="0.81449031"
                           y3="1.27501"
                           yFract="0.14424441"
                           z3="4.33754"
                           zFract="0.524204"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76583"
                           xFract="0.65229977"
                           y3="0.03845"
                           yFract="0.00434992"
                           z3="5.70927"
                           zFract="0.68998146"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37233"
                           xFract="0.8340463"
                           y3="1.41113"
                           yFract="0.15964393"
                           z3="7.05214"
                           zFract="0.85227111"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66006"
                           xFract="0.6403338"
                           y3="2.97596"
                           yFract="0.33667625"
                           z3="8.01788"
                           zFract="0.96898352"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41684"
                           xFract="0.8390818"
                           y3="4.09617"
                           yFract="0.46340783"
                           z3="1.23154"
                           zFract="0.1488351"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87784"
                           xFract="0.66497169"
                           y3="2.92676"
                           yFract="0.33111016"
                           z3="2.72339"
                           zFract="0.3291294"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50725"
                           xFract="0.84931007"
                           y3="4.34835"
                           yFract="0.49193745"
                           z3="4.29016"
                           zFract="0.51847799"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00506"
                           xFract="0.67936434"
                           y3="2.94816"
                           yFract="0.33353118"
                           z3="5.74016"
                           zFract="0.6937146"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62587"
                           xFract="0.86272978"
                           y3="4.27659"
                           yFract="0.4838191"
                           z3="6.84304"
                           zFract="0.82700078"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.12773"
                           xFract="0.69324224"
                           y3="5.71815"
                           yFract="0.64690564"
                           z3="8.26802"
                           zFract="0.99921365"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3727"
                           xFract="0.83408816"
                           y3="7.36049"
                           yFract="0.83270682"
                           z3="1.44943"
                           zFract="0.17516772"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04605"
                           xFract="0.68400162"
                           y3="5.60785"
                           yFract="0.63442718"
                           z3="2.77415"
                           zFract="0.33526389"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27559"
                           xFract="0.82310191"
                           y3="7.62042"
                           yFract="0.86211321"
                           z3="3.85564"
                           zFract="0.46596502"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0751"
                           xFract="0.6872881"
                           y3="5.89392"
                           yFract="0.66679085"
                           z3="5.71781"
                           zFract="0.69101354"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1904"
                           xFract="0.8134642"
                           y3="7.67684"
                           yFract="0.86849612"
                           z3="7.20256"
                           zFract="0.87044979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s26s31;s8s26s27s28s31s32;s21s23s33;s10s12s16s18s28s29s30s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s28s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16539"
                           xFract="0.0187109"
                           y3="0.14286"
                           yFract="0.01616203"
                           z3="8.21707"
                           zFract="0.9930562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70051"
                           xFract="0.19238207"
                           y3="1.63141"
                           yFract="0.18456465"
                           z3="1.54411"
                           zFract="0.18661007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11456"
                           xFract="0.0129604"
                           y3="0.1892"
                           yFract="0.02140457"
                           z3="2.60622"
                           zFract="0.31496907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9000"
                           xFract="0.21495076"
                           y3="1.48648"
                           yFract="0.16816843"
                           z3="4.02793"
                           zFract="0.48678676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09547"
                           xFract="0.01080071"
                           y3="0.21592"
                           yFract="0.02442746"
                           z3="5.35828"
                           zFract="0.64756332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68513"
                           xFract="0.1906421"
                           y3="1.16309"
                           yFract="0.13158268"
                           z3="6.67787"
                           zFract="0.80703952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23018"
                           xFract="0.02604072"
                           y3="2.91367"
                           yFract="0.32962926"
                           z3="8.1129"
                           zFract="0.98046696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.19944"
                           xFract="0.13569502"
                           y3="4.52325"
                           yFract="0.51172423"
                           z3="1.51464"
                           zFract="0.18304854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77254"
                           xFract="0.99245483"
                           y3="2.85601"
                           yFract="0.32310607"
                           z3="2.94386"
                           zFract="0.35577382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30417"
                           xFract="0.14754334"
                           y3="4.5857"
                           yFract="0.51878933"
                           z3="4.2443"
                           zFract="0.51293568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14371"
                           xFract="0.0162582"
                           y3="2.73592"
                           yFract="0.30952005"
                           z3="5.44954"
                           zFract="0.65859235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20138"
                           xFract="0.1359145"
                           y3="4.65315"
                           yFract="0.52642008"
                           z3="6.72569"
                           zFract="0.8128187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67276"
                           xFract="0.98116652"
                           y3="6.02411"
                           yFract="0.6815195"
                           z3="8.24901"
                           zFract="0.99691624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2522"
                           xFract="0.14166387"
                           y3="7.29744"
                           yFract="0.82557385"
                           z3="1.44909"
                           zFract="0.17512663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51467"
                           xFract="0.96328149"
                           y3="5.66479"
                           yFract="0.64086892"
                           z3="2.70423"
                           zFract="0.32681386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36901"
                           xFract="0.15487881"
                           y3="7.38453"
                           yFract="0.83542651"
                           z3="4.10488"
                           zFract="0.49608638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5236"
                           xFract="0.96429176"
                           y3="6.19251"
                           yFract="0.70057093"
                           z3="5.40399"
                           zFract="0.65308751"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4670"
                           xFract="0.16596462"
                           y3="7.39281"
                           yFract="0.83636324"
                           z3="6.75762"
                           zFract="0.81667753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92635"
                           xFract="0.33106377"
                           y3="8.60973"
                           yFract="0.97403581"
                           z3="0.25666"
                           zFract="0.03101809"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1237"
                           xFract="0.46652235"
                           y3="1.73678"
                           yFract="0.19648536"
                           z3="1.41258"
                           zFract="0.1707143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08091"
                           xFract="0.34854945"
                           y3="8.40881"
                           yFract="0.95130534"
                           z3="2.68526"
                           zFract="0.32452128"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2927"
                           xFract="0.48564166"
                           y3="1.64106"
                           yFract="0.18565637"
                           z3="4.20631"
                           zFract="0.50834448"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1638"
                           xFract="0.35792696"
                           y3="8.5108"
                           yFract="0.96284367"
                           z3="5.32438"
                           zFract="0.64346641"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2129"
                           xFract="0.47661372"
                           y3="1.36938"
                           yFract="0.15492067"
                           z3="6.7814"
                           zFract="0.81955141"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80483"
                           xFract="0.31731598"
                           y3="2.9599"
                           yFract="0.33485935"
                           z3="7.98478"
                           zFract="0.96498329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43792"
                           xFract="0.50207068"
                           y3="4.3443"
                           yFract="0.49147927"
                           z3="1.30625"
                           zFract="0.15786401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73698"
                           xFract="0.30963997"
                           y3="3.37635"
                           yFract="0.38197317"
                           z3="2.83127"
                           zFract="0.342167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48418"
                           xFract="0.50730417"
                           y3="4.36676"
                           yFract="0.49402021"
                           z3="4.21357"
                           zFract="0.50922188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96423"
                           xFract="0.33534921"
                           y3="3.16144"
                           yFract="0.35765997"
                           z3="5.53712"
                           zFract="0.66917664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28365"
                           xFract="0.48461781"
                           y3="4.68049"
                           yFract="0.52951311"
                           z3="7.01951"
                           zFract="0.84832768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7812"
                           xFract="0.31464267"
                           y3="5.8554"
                           yFract="0.662433"
                           z3="0.1332"
                           zFract="0.0160976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62713"
                           xFract="0.52347639"
                           y3="7.03179"
                           yFract="0.79552034"
                           z3="1.29805"
                           zFract="0.15687302"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.21963"
                           xFract="0.36424312"
                           y3="5.70213"
                           yFract="0.64509327"
                           z3="2.74268"
                           zFract="0.33146065"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81835"
                           xFract="0.54510948"
                           y3="7.10074"
                           yFract="0.80332079"
                           z3="4.02851"
                           zFract="0.48685685"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96637"
                           xFract="0.33559132"
                           y3="5.84128"
                           yFract="0.66083558"
                           z3="5.40275"
                           zFract="0.65293765"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52429"
                           xFract="0.51184189"
                           y3="7.15119"
                           yFract="0.80902829"
                           z3="7.04732"
                           zFract="0.85168859"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79815"
                           xFract="0.6559562"
                           y3="0.38909"
                           yFract="0.04401852"
                           z3="0.17868"
                           zFract="0.02159398"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38309"
                           xFract="0.8352636"
                           y3="1.59881"
                           yFract="0.18087654"
                           z3="1.32671"
                           zFract="0.16033666"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.73745"
                           xFract="0.64908909"
                           y3="0.29064"
                           yFract="0.03288068"
                           z3="2.83555"
                           zFract="0.34268425"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19149"
                           xFract="0.81358751"
                           y3="1.27801"
                           yFract="0.1445838"
                           z3="4.33268"
                           zFract="0.52361666"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7607"
                           xFract="0.65171941"
                           y3="0.04008"
                           yFract="0.00453433"
                           z3="5.69717"
                           zFract="0.68851914"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38588"
                           xFract="0.83557924"
                           y3="1.4130"
                           yFract="0.15985549"
                           z3="7.04351"
                           zFract="0.85122815"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66344"
                           xFract="0.64071619"
                           y3="2.99967"
                           yFract="0.33935861"
                           z3="8.01647"
                           zFract="0.96881312"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42143"
                           xFract="0.83960108"
                           y3="4.10361"
                           yFract="0.46424953"
                           z3="1.22873"
                           zFract="0.1484955"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88055"
                           xFract="0.66527827"
                           y3="2.93165"
                           yFract="0.33166337"
                           z3="2.74226"
                           zFract="0.33140989"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50674"
                           xFract="0.84925237"
                           y3="4.35572"
                           yFract="0.49277123"
                           z3="4.29885"
                           zFract="0.51952821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9995"
                           xFract="0.67873532"
                           y3="2.95031"
                           yFract="0.33377442"
                           z3="5.72537"
                           zFract="0.69192719"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62905"
                           xFract="0.86308954"
                           y3="4.26456"
                           yFract="0.48245812"
                           z3="6.84298"
                           zFract="0.82699353"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11468"
                           xFract="0.69176586"
                           y3="5.71777"
                           yFract="0.64686265"
                           z3="8.24919"
                           zFract="0.99693799"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37264"
                           xFract="0.83408137"
                           y3="7.34949"
                           yFract="0.83146237"
                           z3="1.45539"
                           zFract="0.17588801"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06262"
                           xFract="0.68587621"
                           y3="5.6120"
                           yFract="0.63489668"
                           z3="2.77508"
                           zFract="0.33537628"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28041"
                           xFract="0.82364721"
                           y3="7.62094"
                           yFract="0.86217204"
                           z3="3.86231"
                           zFract="0.46677111"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09498"
                           xFract="0.68953716"
                           y3="5.9034"
                           yFract="0.66786334"
                           z3="5.71602"
                           zFract="0.69079722"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19604"
                           xFract="0.81410226"
                           y3="7.68049"
                           yFract="0.86890905"
                           z3="7.19422"
                           zFract="0.86944188"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;;;;;s4s5s6s7s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s26s27s28s31s32;s21s23s33;s10s12s16s18s23s28s29s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s28s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15227"
                           xFract="0.01722661"
                           y3="0.15469"
                           yFract="0.01750039"
                           z3="8.21853"
                           zFract="0.99323264"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68537"
                           xFract="0.19066925"
                           y3="1.63579"
                           yFract="0.18506016"
                           z3="1.5510"
                           zFract="0.18744275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11291"
                           xFract="0.01277373"
                           y3="0.18487"
                           yFract="0.02091471"
                           z3="2.60455"
                           zFract="0.31476725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90489"
                           xFract="0.21550398"
                           y3="1.47617"
                           yFract="0.16700204"
                           z3="4.02646"
                           zFract="0.4866091"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0967"
                           xFract="0.01093986"
                           y3="0.22512"
                           yFract="0.02546827"
                           z3="5.35068"
                           zFract="0.64664484"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69067"
                           xFract="0.19126885"
                           y3="1.16609"
                           yFract="0.13192207"
                           z3="6.67803"
                           zFract="0.80705885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23785"
                           xFract="0.02690844"
                           y3="2.90362"
                           yFract="0.32849228"
                           z3="8.11526"
                           zFract="0.98075217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20988"
                           xFract="0.13687612"
                           y3="4.53361"
                           yFract="0.51289628"
                           z3="1.52442"
                           zFract="0.18423048"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76796"
                           xFract="0.99193669"
                           y3="2.86813"
                           yFract="0.32447723"
                           z3="2.94522"
                           zFract="0.35593818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30755"
                           xFract="0.14792572"
                           y3="4.58547"
                           yFract="0.51876331"
                           z3="4.24435"
                           zFract="0.51294173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14771"
                           xFract="0.01671072"
                           y3="2.72258"
                           yFract="0.30801087"
                           z3="5.43279"
                           zFract="0.65656807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.20785"
                           xFract="0.13664646"
                           y3="4.64302"
                           yFract="0.52527405"
                           z3="6.73814"
                           zFract="0.81432332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67793"
                           xFract="0.98175142"
                           y3="6.00768"
                           yFract="0.67966074"
                           z3="8.2461"
                           zFract="0.99656456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24724"
                           xFract="0.14110273"
                           y3="7.29781"
                           yFract="0.82561571"
                           z3="1.45375"
                           zFract="0.17568981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51749"
                           xFract="0.96360052"
                           y3="5.66421"
                           yFract="0.6408033"
                           z3="2.70986"
                           zFract="0.32749426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36868"
                           xFract="0.15484148"
                           y3="7.37089"
                           yFract="0.83388339"
                           z3="4.1029"
                           zFract="0.49584709"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.51724"
                           xFract="0.96357224"
                           y3="6.19456"
                           yFract="0.70080285"
                           z3="5.4009"
                           zFract="0.65271407"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46891"
                           xFract="0.1661807"
                           y3="7.39625"
                           yFract="0.83675242"
                           z3="6.76215"
                           zFract="0.81722499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92606"
                           xFract="0.33103097"
                           y3="8.60826"
                           yFract="0.97386951"
                           z3="0.25386"
                           zFract="0.0306797"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.12121"
                           xFract="0.46624065"
                           y3="1.72718"
                           yFract="0.1953993"
                           z3="1.40798"
                           zFract="0.17015837"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08024"
                           xFract="0.34847365"
                           y3="8.40513"
                           yFract="0.95088901"
                           z3="2.68486"
                           zFract="0.32447294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28656"
                           xFract="0.48494703"
                           y3="1.63546"
                           yFract="0.18502283"
                           z3="4.19922"
                           zFract="0.50748764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1668"
                           xFract="0.35826636"
                           y3="8.49878"
                           yFract="0.96148382"
                           z3="5.33351"
                           zFract="0.6445698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1962"
                           xFract="0.47472442"
                           y3="1.37916"
                           yFract="0.1560271"
                           z3="6.78042"
                           zFract="0.81943297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80169"
                           xFract="0.31696074"
                           y3="2.95662"
                           yFract="0.33448828"
                           z3="7.98441"
                           zFract="0.96493858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43708"
                           xFract="0.50197565"
                           y3="4.33739"
                           yFract="0.49069752"
                           z3="1.31053"
                           zFract="0.15838126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73238"
                           xFract="0.30911956"
                           y3="3.36999"
                           yFract="0.38125365"
                           z3="2.81121"
                           zFract="0.3397427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4738"
                           xFract="0.50612986"
                           y3="4.36131"
                           yFract="0.49340364"
                           z3="4.22393"
                           zFract="0.51047391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96143"
                           xFract="0.33503244"
                           y3="3.1670"
                           yFract="0.35828899"
                           z3="5.5322"
                           zFract="0.66858205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28286"
                           xFract="0.48452844"
                           y3="4.70859"
                           yFract="0.53269212"
                           z3="7.00906"
                           zFract="0.84706477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7717"
                           xFract="0.31356791"
                           y3="5.82158"
                           yFract="0.65860688"
                           z3="0.14085"
                           zFract="0.01702212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63698"
                           xFract="0.52459074"
                           y3="7.0430"
                           yFract="0.79678854"
                           z3="1.30147"
                           zFract="0.15728634"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.20429"
                           xFract="0.36250768"
                           y3="5.69567"
                           yFract="0.64436243"
                           z3="2.76641"
                           zFract="0.33432849"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.8269"
                           xFract="0.54607676"
                           y3="7.10773"
                           yFract="0.80411158"
                           z3="4.03023"
                           zFract="0.48706472"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95452"
                           xFract="0.3342507"
                           y3="5.8489"
                           yFract="0.66169765"
                           z3="5.39611"
                           zFract="0.65213519"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52102"
                           xFract="0.51147195"
                           y3="7.1558"
                           yFract="0.80954983"
                           z3="7.04224"
                           zFract="0.85107466"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80089"
                           xFract="0.65626618"
                           y3="0.37675"
                           yFract="0.04262247"
                           z3="0.18006"
                           zFract="0.02176076"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3824"
                           xFract="0.83518554"
                           y3="1.60113"
                           yFract="0.18113901"
                           z3="1.33713"
                           zFract="0.16159595"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75407"
                           xFract="0.65096934"
                           y3="0.29722"
                           yFract="0.03362509"
                           z3="2.84892"
                           zFract="0.34430006"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1839"
                           xFract="0.81272884"
                           y3="1.28297"
                           yFract="0.14514494"
                           z3="4.32689"
                           zFract="0.52291692"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75536"
                           xFract="0.65111528"
                           y3="0.04073"
                           yFract="0.00460787"
                           z3="5.68421"
                           zFract="0.68695289"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39991"
                           xFract="0.83716648"
                           y3="1.41556"
                           yFract="0.16014511"
                           z3="7.03377"
                           zFract="0.85005104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66746"
                           xFract="0.64117098"
                           y3="3.02284"
                           yFract="0.34197988"
                           z3="8.01653"
                           zFract="0.96882037"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42606"
                           xFract="0.84012488"
                           y3="4.11112"
                           yFract="0.46509915"
                           z3="1.22563"
                           zFract="0.14812086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88357"
                           xFract="0.66561993"
                           y3="2.93642"
                           yFract="0.33220301"
                           z3="2.76185"
                           zFract="0.3337774"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50488"
                           xFract="0.84904194"
                           y3="4.36209"
                           yFract="0.49349188"
                           z3="4.3082"
                           zFract="0.52065818"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99283"
                           xFract="0.67798073"
                           y3="2.95237"
                           yFract="0.33400747"
                           z3="5.70881"
                           zFract="0.68992587"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63151"
                           xFract="0.86336785"
                           y3="4.25298"
                           yFract="0.48114805"
                           z3="6.84309"
                           zFract="0.82700682"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10195"
                           xFract="0.69032569"
                           y3="5.71703"
                           yFract="0.64677893"
                           z3="8.2303"
                           zFract="0.99465508"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37175"
                           xFract="0.83398068"
                           y3="7.33996"
                           yFract="0.83038422"
                           z3="1.46097"
                           zFract="0.17656237"/>
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                           id="a51"
                           x3="6.0795"
                           xFract="0.68778588"
                           y3="5.61568"
                           yFract="0.63531301"
                           z3="2.77525"
                           zFract="0.33539683"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28557"
                           xFract="0.82423097"
                           y3="7.6211"
                           yFract="0.86219014"
                           z3="3.87005"
                           zFract="0.46770651"/>
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                           id="a53"
                           x3="6.11503"
                           xFract="0.69180546"
                           y3="5.91261"
                           yFract="0.66890528"
                           z3="5.71366"
                           zFract="0.690512"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2022"
                           xFract="0.81479916"
                           y3="7.68381"
                           yFract="0.86928465"
                           z3="7.18511"
                           zFract="0.86834091"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s6;;;;s4s5s6s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s26s27s28s31s32;s21s23s33;s10s12s16s18s23s28s29s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13948"
                           xFract="0.01577965"
                           y3="0.16614"
                           yFract="0.01879575"
                           z3="8.22118"
                           zFract="0.9935529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66968"
                           xFract="0.18889421"
                           y3="1.63975"
                           yFract="0.18550817"
                           z3="1.55692"
                           zFract="0.18815819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11064"
                           xFract="0.01251692"
                           y3="0.18075"
                           yFract="0.02044861"
                           z3="2.60391"
                           zFract="0.3146899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90863"
                           xFract="0.21592709"
                           y3="1.46491"
                           yFract="0.16572817"
                           z3="4.02529"
                           zFract="0.4864677"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09749"
                           xFract="0.01102924"
                           y3="0.23257"
                           yFract="0.0263111"
                           z3="5.34304"
                           zFract="0.64572153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6973"
                           xFract="0.19201891"
                           y3="1.16997"
                           yFract="0.13236102"
                           z3="6.67887"
                           zFract="0.80716037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24618"
                           xFract="0.02785083"
                           y3="2.89231"
                           yFract="0.32721276"
                           z3="8.1183"
                           zFract="0.98111956"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22105"
                           xFract="0.13813981"
                           y3="4.54347"
                           yFract="0.51401176"
                           z3="1.53268"
                           zFract="0.18522872"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76386"
                           xFract="0.99147285"
                           y3="2.87973"
                           yFract="0.32578956"
                           z3="2.94624"
                           zFract="0.35606145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3103"
                           xFract="0.14823684"
                           y3="4.58557"
                           yFract="0.51877462"
                           z3="4.24412"
                           zFract="0.51291393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15191"
                           xFract="0.01718588"
                           y3="2.70896"
                           yFract="0.30647001"
                           z3="5.41642"
                           zFract="0.65458971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.21541"
                           xFract="0.13750174"
                           y3="4.63304"
                           yFract="0.524145"
                           z3="6.75076"
                           zFract="0.81584848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68349"
                           xFract="0.98238043"
                           y3="5.9908"
                           yFract="0.67775107"
                           z3="8.24281"
                           zFract="0.99616695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24256"
                           xFract="0.14057327"
                           y3="7.29739"
                           yFract="0.82556819"
                           z3="1.45866"
                           zFract="0.17628319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52084"
                           xFract="0.96397951"
                           y3="5.66554"
                           yFract="0.64095377"
                           z3="2.71625"
                           zFract="0.32826651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36822"
                           xFract="0.15478944"
                           y3="7.35654"
                           yFract="0.83225995"
                           z3="4.10026"
                           zFract="0.49552804"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.51159"
                           xFract="0.96293304"
                           y3="6.19709"
                           yFract="0.70108907"
                           z3="5.39877"
                           zFract="0.65245666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47073"
                           xFract="0.1663866"
                           y3="7.39937"
                           yFract="0.83710539"
                           z3="6.76708"
                           zFract="0.8178208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92604"
                           xFract="0.3310287"
                           y3="8.60717"
                           yFract="0.9737462"
                           z3="0.25004"
                           zFract="0.03021804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11916"
                           xFract="0.46600873"
                           y3="1.71727"
                           yFract="0.19427816"
                           z3="1.40369"
                           zFract="0.16963991"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08004"
                           xFract="0.34845103"
                           y3="8.40231"
                           yFract="0.95056998"
                           z3="2.68493"
                           zFract="0.3244814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28099"
                           xFract="0.48431688"
                           y3="1.62987"
                           yFract="0.18439042"
                           z3="4.19196"
                           zFract="0.50661025"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17007"
                           xFract="0.3586363"
                           y3="8.48658"
                           yFract="0.96010361"
                           z3="5.34256"
                           zFract="0.64566352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17929"
                           xFract="0.47281136"
                           y3="1.38926"
                           yFract="0.15716974"
                           z3="6.78014"
                           zFract="0.81939913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79823"
                           xFract="0.3165693"
                           y3="2.95422"
                           yFract="0.33421676"
                           z3="7.98495"
                           zFract="0.96500384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43643"
                           xFract="0.50190212"
                           y3="4.33033"
                           yFract="0.48989881"
                           z3="1.31445"
                           zFract="0.15885501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72902"
                           xFract="0.30873944"
                           y3="3.36221"
                           yFract="0.38037348"
                           z3="2.79128"
                           zFract="0.3373341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46501"
                           xFract="0.50513543"
                           y3="4.35595"
                           yFract="0.49279725"
                           z3="4.23468"
                           zFract="0.51177308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95756"
                           xFract="0.33459462"
                           y3="3.17245"
                           yFract="0.35890555"
                           z3="5.52773"
                           zFract="0.66804184"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2825"
                           xFract="0.48448771"
                           y3="4.7358"
                           yFract="0.53577044"
                           z3="6.99766"
                           zFract="0.84568704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76155"
                           xFract="0.31241962"
                           y3="5.78819"
                           yFract="0.6548294"
                           z3="0.14848"
                           zFract="0.01794423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64721"
                           xFract="0.52574808"
                           y3="7.05525"
                           yFract="0.79817441"
                           z3="1.30525"
                           zFract="0.15774316"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.18714"
                           xFract="0.36056746"
                           y3="5.69119"
                           yFract="0.6438556"
                           z3="2.79042"
                           zFract="0.33723017"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.83448"
                           xFract="0.5469343"
                           y3="7.1156"
                           yFract="0.80500193"
                           z3="4.0325"
                           zFract="0.48733905"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94272"
                           xFract="0.33291574"
                           y3="5.85782"
                           yFract="0.66270678"
                           z3="5.38956"
                           zFract="0.6513436"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51706"
                           xFract="0.51102395"
                           y3="7.1616"
                           yFract="0.810206"
                           z3="7.03719"
                           zFract="0.85046436"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80209"
                           xFract="0.65640194"
                           y3="0.36297"
                           yFract="0.04106352"
                           z3="0.18151"
                           zFract="0.021936"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38225"
                           xFract="0.83516857"
                           y3="1.60368"
                           yFract="0.1814275"
                           z3="1.34773"
                           zFract="0.16287699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76974"
                           xFract="0.65274212"
                           y3="0.30305"
                           yFract="0.03428465"
                           z3="2.86042"
                           zFract="0.34568986"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17694"
                           xFract="0.81194144"
                           y3="1.28996"
                           yFract="0.14593573"
                           z3="4.32033"
                           zFract="0.52212412"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74976"
                           xFract="0.65048174"
                           y3="0.0405"
                           yFract="0.00458185"
                           z3="5.67057"
                           zFract="0.68530446"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4141"
                           xFract="0.83877182"
                           y3="1.41885"
                           yFract="0.16051731"
                           z3="7.02297"
                           zFract="0.84874583"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67209"
                           xFract="0.64169478"
                           y3="3.04527"
                           yFract="0.34451743"
                           z3="8.01785"
                           zFract="0.9689799"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43066"
                           xFract="0.84064529"
                           y3="4.11867"
                           yFract="0.4659533"
                           z3="1.22222"
                           zFract="0.14770875"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88689"
                           xFract="0.66599553"
                           y3="2.94108"
                           yFract="0.33273021"
                           z3="2.78204"
                           zFract="0.33621742"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50171"
                           xFract="0.84868332"
                           y3="4.36736"
                           yFract="0.49408809"
                           z3="4.31816"
                           zFract="0.52186187"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98507"
                           xFract="0.67710283"
                           y3="2.95429"
                           yFract="0.33422468"
                           z3="5.6907"
                           zFract="0.68773722"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63329"
                           xFract="0.86356922"
                           y3="4.2418"
                           yFract="0.47988324"
                           z3="6.84332"
                           zFract="0.82703462"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08972"
                           xFract="0.68894209"
                           y3="5.71599"
                           yFract="0.64666127"
                           z3="8.21157"
                           zFract="0.99239151"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37006"
                           xFract="0.83378949"
                           y3="7.3319"
                           yFract="0.82947237"
                           z3="1.4660"
                           zFract="0.17717025"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09644"
                           xFract="0.68970234"
                           y3="5.61884"
                           yFract="0.6356705"
                           z3="2.77472"
                           zFract="0.33533278"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29109"
                           xFract="0.82485546"
                           y3="7.6209"
                           yFract="0.86216752"
                           z3="3.87884"
                           zFract="0.46876881"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13504"
                           xFract="0.69406923"
                           y3="5.92158"
                           yFract="0.66992008"
                           z3="5.71074"
                           zFract="0.69015911"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2089"
                           xFract="0.81555714"
                           y3="7.68676"
                           yFract="0.86961839"
                           z3="7.17529"
                           zFract="0.86715413"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s6;;;;s4s5s6s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s26s27s28s31s32;s21s23s33;s10s12s16s18s23s28s29s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12718"
                           xFract="0.01438813"
                           y3="0.17709"
                           yFract="0.02003454"
                           z3="8.22505"
                           zFract="0.9940206"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65353"
                           xFract="0.18706713"
                           y3="1.64321"
                           yFract="0.1858996"
                           z3="1.56177"
                           zFract="0.18874433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10773"
                           xFract="0.01218771"
                           y3="0.17685"
                           yFract="0.02000739"
                           z3="2.60437"
                           zFract="0.3147455"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91121"
                           xFract="0.21621897"
                           y3="1.45276"
                           yFract="0.16435362"
                           z3="4.02439"
                           zFract="0.48635894"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09789"
                           xFract="0.01107449"
                           y3="0.23819"
                           yFract="0.02694691"
                           z3="5.33538"
                           zFract="0.64479579"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70487"
                           xFract="0.19287532"
                           y3="1.17465"
                           yFract="0.13289048"
                           z3="6.68037"
                           zFract="0.80734165"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2551"
                           xFract="0.02885997"
                           y3="2.87982"
                           yFract="0.32579974"
                           z3="8.12203"
                           zFract="0.98157034"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.23269"
                           xFract="0.13945666"
                           y3="4.55279"
                           yFract="0.51506615"
                           z3="1.53938"
                           zFract="0.18603844"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76028"
                           xFract="0.99106783"
                           y3="2.89079"
                           yFract="0.3270408"
                           z3="2.94691"
                           zFract="0.35614243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31237"
                           xFract="0.14847102"
                           y3="4.58593"
                           yFract="0.51881535"
                           z3="4.24361"
                           zFract="0.5128523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1563"
                           xFract="0.01768253"
                           y3="2.69524"
                           yFract="0.30491784"
                           z3="5.40053"
                           zFract="0.65266936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22399"
                           xFract="0.13847241"
                           y3="4.62324"
                           yFract="0.5230363"
                           z3="6.76338"
                           zFract="0.81737364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68935"
                           xFract="0.98304338"
                           y3="5.97367"
                           yFract="0.67581312"
                           z3="8.23918"
                           zFract="0.99572825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23821"
                           xFract="0.14008115"
                           y3="7.29618"
                           yFract="0.8254313"
                           z3="1.4637"
                           zFract="0.17689229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52477"
                           xFract="0.96442412"
                           y3="5.66877"
                           yFract="0.64131918"
                           z3="2.72343"
                           zFract="0.32913423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36761"
                           xFract="0.15472043"
                           y3="7.34161"
                           yFract="0.83057089"
                           z3="4.09695"
                           zFract="0.49512802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.50687"
                           xFract="0.96239906"
                           y3="6.20007"
                           yFract="0.7014262"
                           z3="5.39771"
                           zFract="0.65232855"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47236"
                           xFract="0.166571"
                           y3="7.40215"
                           yFract="0.8374199"
                           z3="6.77243"
                           zFract="0.81846736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92625"
                           xFract="0.33105246"
                           y3="8.60644"
                           yFract="0.97366361"
                           z3="0.24526"
                           zFract="0.02964037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11758"
                           xFract="0.46582998"
                           y3="1.70708"
                           yFract="0.19312534"
                           z3="1.3997"
                           zFract="0.16915771"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08028"
                           xFract="0.34847818"
                           y3="8.40034"
                           yFract="0.95034711"
                           z3="2.68548"
                           zFract="0.32454787"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27596"
                           xFract="0.48374783"
                           y3="1.6243"
                           yFract="0.18376028"
                           z3="4.18458"
                           zFract="0.50571835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17353"
                           xFract="0.35902774"
                           y3="8.47429"
                           yFract="0.95871322"
                           z3="5.35145"
                           zFract="0.6467379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16247"
                           xFract="0.47090848"
                           y3="1.39955"
                           yFract="0.15833386"
                           z3="6.78051"
                           zFract="0.81944385"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79451"
                           xFract="0.31614845"
                           y3="2.9528"
                           yFract="0.33405611"
                           z3="7.98646"
                           zFract="0.96518633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43597"
                           xFract="0.50185008"
                           y3="4.3233"
                           yFract="0.4891035"
                           z3="1.31813"
                           zFract="0.15929975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7270"
                           xFract="0.30851091"
                           y3="3.3530"
                           yFract="0.37933153"
                           z3="2.77173"
                           zFract="0.33497143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4579"
                           xFract="0.50433106"
                           y3="4.35083"
                           yFract="0.49221802"
                           z3="4.24566"
                           zFract="0.51310004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95258"
                           xFract="0.33403123"
                           y3="3.17771"
                           yFract="0.35950063"
                           z3="5.52379"
                           zFract="0.66756568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28253"
                           xFract="0.4844911"
                           y3="4.76183"
                           yFract="0.53871526"
                           z3="6.98526"
                           zFract="0.84418847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75086"
                           xFract="0.31121024"
                           y3="5.75552"
                           yFract="0.65113338"
                           z3="0.15612"
                           zFract="0.01886754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65768"
                           xFract="0.52693257"
                           y3="7.06834"
                           yFract="0.79965531"
                           z3="1.30943"
                           zFract="0.15824833"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.16844"
                           xFract="0.3584519"
                           y3="5.68877"
                           yFract="0.64358182"
                           z3="2.81451"
                           zFract="0.34014151"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.84105"
                           xFract="0.54767758"
                           y3="7.1242"
                           yFract="0.80597486"
                           z3="4.03525"
                           zFract="0.4876714"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93102"
                           xFract="0.3315921"
                           y3="5.86804"
                           yFract="0.66386299"
                           z3="5.38317"
                           zFract="0.65057135"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5124"
                           xFract="0.51049675"
                           y3="7.16863"
                           yFract="0.81100132"
                           z3="7.03218"
                           zFract="0.84985888"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80188"
                           xFract="0.65637818"
                           y3="0.34793"
                           yFract="0.03936201"
                           z3="0.18298"
                           zFract="0.02211365"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38254"
                           xFract="0.83520138"
                           y3="1.60646"
                           yFract="0.181742"
                           z3="1.3584"
                           zFract="0.16416649"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78427"
                           xFract="0.65438593"
                           y3="0.30802"
                           yFract="0.03484691"
                           z3="2.86983"
                           zFract="0.34682709"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17082"
                           xFract="0.81124907"
                           y3="1.29901"
                           yFract="0.14695958"
                           z3="4.31316"
                           zFract="0.52125761"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7439"
                           xFract="0.64981879"
                           y3="0.03949"
                           yFract="0.00446758"
                           z3="5.65642"
                           zFract="0.68359439"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42813"
                           xFract="0.84035906"
                           y3="1.42291"
                           yFract="0.16097663"
                           z3="7.01115"
                           zFract="0.84731735"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67731"
                           xFract="0.64228533"
                           y3="3.06683"
                           yFract="0.34695655"
                           z3="8.02024"
                           zFract="0.96926873"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4352"
                           xFract="0.84115891"
                           y3="4.12622"
                           yFract="0.46680744"
                           z3="1.21853"
                           zFract="0.1472628"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89049"
                           xFract="0.66640281"
                           y3="2.94568"
                           yFract="0.33325061"
                           z3="2.80269"
                           zFract="0.33871303"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4973"
                           xFract="0.8481844"
                           y3="4.37146"
                           yFract="0.49455193"
                           z3="4.32866"
                           zFract="0.52313083"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97622"
                           xFract="0.67610161"
                           y3="2.95604"
                           yFract="0.33442266"
                           z3="5.67132"
                           zFract="0.6853951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63442"
                           xFract="0.86369706"
                           y3="4.23098"
                           yFract="0.47865915"
                           z3="6.84365"
                           zFract="0.8270745"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07814"
                           xFract="0.68763202"
                           y3="5.71468"
                           yFract="0.64651307"
                           z3="8.19316"
                           zFract="0.99016661"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36762"
                           xFract="0.83351345"
                           y3="7.32531"
                           yFract="0.82872683"
                           z3="1.47037"
                           zFract="0.17769838"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.11318"
                           xFract="0.69159617"
                           y3="5.62144"
                           yFract="0.63596465"
                           z3="2.77355"
                           zFract="0.33519138"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29696"
                           xFract="0.82551954"
                           y3="7.62038"
                           yFract="0.86210869"
                           z3="3.8886"
                           zFract="0.46994833"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15481"
                           xFract="0.69630585"
                           y3="5.93031"
                           yFract="0.67090772"
                           z3="5.70726"
                           zFract="0.68973855"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21613"
                           xFract="0.81637508"
                           y3="7.68933"
                           yFract="0.86990914"
                           z3="7.1648"
                           zFract="0.86588639"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s6;;;;s4s5s6s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s26s27s28s32;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s43s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1155"
                           xFract="0.01306674"
                           y3="0.18744"
                           yFract="0.02120546"
                           z3="8.23016"
                           zFract="0.99463816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63702"
                           xFract="0.18519932"
                           y3="1.64607"
                           yFract="0.18622316"
                           z3="1.56549"
                           zFract="0.1891939"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10416"
                           xFract="0.01178383"
                           y3="0.17316"
                           yFract="0.01958993"
                           z3="2.60596"
                           zFract="0.31493765"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91263"
                           xFract="0.21637962"
                           y3="1.4398"
                           yFract="0.16288743"
                           z3="4.02375"
                           zFract="0.48628159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09796"
                           xFract="0.01108241"
                           y3="0.24189"
                           yFract="0.02736549"
                           z3="5.32773"
                           zFract="0.64387127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71321"
                           xFract="0.19381884"
                           y3="1.1800"
                           yFract="0.13349574"
                           z3="6.68248"
                           zFract="0.80759665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2645"
                           xFract="0.02992341"
                           y3="2.86629"
                           yFract="0.32426907"
                           z3="8.12645"
                           zFract="0.98210451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24453"
                           xFract="0.14079614"
                           y3="4.5615"
                           yFract="0.51605153"
                           z3="1.54455"
                           zFract="0.18666324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75722"
                           xFract="0.99072165"
                           y3="2.90131"
                           yFract="0.32823095"
                           z3="2.9472"
                           zFract="0.35617747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31373"
                           xFract="0.14862488"
                           y3="4.58647"
                           yFract="0.51887644"
                           z3="4.24284"
                           zFract="0.51275924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1609"
                           xFract="0.01820294"
                           y3="2.68161"
                           yFract="0.30337585"
                           z3="5.38524"
                           zFract="0.65082152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23349"
                           xFract="0.13954717"
                           y3="4.61358"
                           yFract="0.52194345"
                           z3="6.77581"
                           zFract="0.81887584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69542"
                           xFract="0.98373009"
                           y3="5.95645"
                           yFract="0.67386499"
                           z3="8.23528"
                           zFract="0.99525693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23421"
                           xFract="0.13962862"
                           y3="7.29415"
                           yFract="0.82520164"
                           z3="1.46876"
                           zFract="0.17750381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52931"
                           xFract="0.96493774"
                           y3="5.67381"
                           yFract="0.64188937"
                           z3="2.73138"
                           zFract="0.33009501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36684"
                           xFract="0.15463332"
                           y3="7.32623"
                           yFract="0.82883092"
                           z3="4.09299"
                           zFract="0.49464944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.50332"
                           xFract="0.96199744"
                           y3="6.20345"
                           yFract="0.70180859"
                           z3="5.39784"
                           zFract="0.65234426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47373"
                           xFract="0.16672599"
                           y3="7.4046"
                           yFract="0.83769707"
                           z3="6.77823"
                           zFract="0.81916831"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92668"
                           xFract="0.33110111"
                           y3="8.60606"
                           yFract="0.97362062"
                           z3="0.23958"
                           zFract="0.02895392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11652"
                           xFract="0.46571006"
                           y3="1.69666"
                           yFract="0.19194651"
                           z3="1.39605"
                           zFract="0.1687166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08097"
                           xFract="0.34855624"
                           y3="8.3992"
                           yFract="0.95021814"
                           z3="2.68648"
                           zFract="0.32466872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27147"
                           xFract="0.48323986"
                           y3="1.61877"
                           yFract="0.18313466"
                           z3="4.17713"
                           zFract="0.504818"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17713"
                           xFract="0.35943501"
                           y3="8.46202"
                           yFract="0.95732509"
                           z3="5.3601"
                           zFract="0.64778328"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.14605"
                           xFract="0.46905085"
                           y3="1.40991"
                           yFract="0.15950591"
                           z3="6.7815"
                           zFract="0.81956349"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79062"
                           xFract="0.31570837"
                           y3="2.95247"
                           yFract="0.33401878"
                           z3="7.98897"
                           zFract="0.96548967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43568"
                           xFract="0.50181727"
                           y3="4.31644"
                           yFract="0.48832741"
                           z3="1.3217"
                           zFract="0.15973119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72639"
                           xFract="0.3084419"
                           y3="3.34238"
                           yFract="0.37813007"
                           z3="2.7528"
                           zFract="0.33268368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45254"
                           xFract="0.50372467"
                           y3="4.34609"
                           yFract="0.49168177"
                           z3="4.2567"
                           zFract="0.51443426"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94644"
                           xFract="0.3333366"
                           y3="3.18269"
                           yFract="0.36006403"
                           z3="5.52041"
                           zFract="0.66715719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28287"
                           xFract="0.48452957"
                           y3="4.78639"
                           yFract="0.54149378"
                           z3="6.97183"
                           zFract="0.84256541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7398"
                           xFract="0.309959"
                           y3="5.72383"
                           yFract="0.64754823"
                           z3="0.16377"
                           zFract="0.01979207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.66828"
                           xFract="0.52813177"
                           y3="7.08208"
                           yFract="0.80120974"
                           z3="1.31401"
                           zFract="0.15880183"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.14844"
                           xFract="0.35618926"
                           y3="5.68842"
                           yFract="0.64354223"
                           z3="2.83843"
                           zFract="0.34303231"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.84662"
                           xFract="0.54830772"
                           y3="7.1334"
                           yFract="0.80701568"
                           z3="4.03838"
                           zFract="0.48804967"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9195"
                           xFract="0.33028882"
                           y3="5.8795"
                           yFract="0.66515948"
                           z3="5.37702"
                           zFract="0.64982811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5071"
                           xFract="0.50989715"
                           y3="7.17689"
                           yFract="0.81193579"
                           z3="7.02729"
                           zFract="0.84926791"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8004"
                           xFract="0.65621074"
                           y3="0.33181"
                           yFract="0.03753832"
                           z3="0.18436"
                           zFract="0.02228043"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38317"
                           xFract="0.83527265"
                           y3="1.60947"
                           yFract="0.18208253"
                           z3="1.36901"
                           zFract="0.16544874"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79748"
                           xFract="0.6558804"
                           y3="0.3120"
                           yFract="0.03529718"
                           z3="2.87695"
                           zFract="0.34768756"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16576"
                           xFract="0.81067663"
                           y3="1.31016"
                           yFract="0.148221"
                           z3="4.30558"
                           zFract="0.52034155"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73777"
                           xFract="0.64912529"
                           y3="0.03781"
                           yFract="0.00427752"
                           z3="5.64196"
                           zFract="0.68184686"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44172"
                           xFract="0.84189653"
                           y3="1.42778"
                           yFract="0.16152758"
                           z3="6.99837"
                           zFract="0.84577285"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6831"
                           xFract="0.64294036"
                           y3="3.08735"
                           yFract="0.34927802"
                           z3="8.02346"
                           zFract="0.96965788"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43965"
                           xFract="0.84166235"
                           y3="4.13373"
                           yFract="0.46765707"
                           z3="1.21455"
                           zFract="0.14678181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89435"
                           xFract="0.66683949"
                           y3="2.95025"
                           yFract="0.33376763"
                           z3="2.82364"
                           zFract="0.3412449"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49176"
                           xFract="0.84755765"
                           y3="4.37433"
                           yFract="0.49487662"
                           z3="4.33961"
                           zFract="0.52445417"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96631"
                           xFract="0.67498047"
                           y3="2.95756"
                           yFract="0.33459462"
                           z3="5.65092"
                           zFract="0.6829297"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63497"
                           xFract="0.86375928"
                           y3="4.22045"
                           yFract="0.47746787"
                           z3="6.84402"
                           zFract="0.82711921"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06739"
                           xFract="0.68641585"
                           y3="5.71318"
                           yFract="0.64634337"
                           z3="8.17529"
                           zFract="0.98800697"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36447"
                           xFract="0.83315708"
                           y3="7.32018"
                           yFract="0.82814647"
                           z3="1.47395"
                           zFract="0.17813103"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.12947"
                           xFract="0.69343909"
                           y3="5.62348"
                           yFract="0.63619543"
                           z3="2.77181"
                           zFract="0.33498109"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30316"
                           xFract="0.82622096"
                           y3="7.61958"
                           yFract="0.86201818"
                           z3="3.89927"
                           zFract="0.47123783"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17407"
                           xFract="0.69848477"
                           y3="5.93882"
                           yFract="0.67187047"
                           z3="5.70327"
                           zFract="0.68925634"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22391"
                           xFract="0.81725525"
                           y3="7.69151"
                           yFract="0.87015577"
                           z3="7.1537"
                           zFract="0.86454492"/>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s1s6;;;;s4s5s6s10;s7s10s11;;;;s14;;s16;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s26s27s28s32;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s43s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10456"
                           xFract="0.01182908"
                           y3="0.19711"
                           yFract="0.02229944"
                           z3="8.23653"
                           zFract="0.99540799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62024"
                           xFract="0.18330096"
                           y3="1.64823"
                           yFract="0.18646753"
                           z3="1.56803"
                           zFract="0.18950087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09991"
                           xFract="0.01130302"
                           y3="0.1697"
                           yFract="0.0191985"
                           z3="2.60872"
                           zFract="0.31527121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91291"
                           xFract="0.2164113"
                           y3="1.42607"
                           yFract="0.16133412"
                           z3="4.02335"
                           zFract="0.48623325"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09776"
                           xFract="0.01105978"
                           y3="0.2436"
                           yFract="0.02755895"
                           z3="5.32013"
                           zFract="0.64295279"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72208"
                           xFract="0.19482232"
                           y3="1.18588"
                           yFract="0.13416095"
                           z3="6.68513"
                           zFract="0.80791691"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.27426"
                           xFract="0.03102758"
                           y3="2.85183"
                           yFract="0.32263318"
                           z3="8.13155"
                           zFract="0.98272086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25628"
                           xFract="0.14212545"
                           y3="4.56953"
                           yFract="0.51695998"
                           z3="1.54828"
                           zFract="0.18711403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75468"
                           xFract="0.99043429"
                           y3="2.91129"
                           yFract="0.32936001"
                           z3="2.94708"
                           zFract="0.35616297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31434"
                           xFract="0.14869389"
                           y3="4.58707"
                           yFract="0.51894432"
                           z3="4.24183"
                           zFract="0.51263718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16573"
                           xFract="0.01874936"
                           y3="2.66824"
                           yFract="0.30186328"
                           z3="5.37065"
                           zFract="0.64905827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24382"
                           xFract="0.14071582"
                           y3="4.60405"
                           yFract="0.5208653"
                           z3="6.78786"
                           zFract="0.82033212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70162"
                           xFract="0.98443151"
                           y3="5.93933"
                           yFract="0.67192817"
                           z3="8.23118"
                           zFract="0.99476143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2306"
                           xFract="0.13922022"
                           y3="7.29133"
                           yFract="0.82488261"
                           z3="1.47372"
                           zFract="0.17810324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.5345"
                           xFract="0.9655249"
                           y3="5.68058"
                           yFract="0.64265527"
                           z3="2.74009"
                           zFract="0.33114764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36588"
                           xFract="0.15452471"
                           y3="7.31057"
                           yFract="0.82705927"
                           z3="4.08838"
                           zFract="0.49409231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.50116"
                           xFract="0.96175307"
                           y3="6.20715"
                           yFract="0.70222718"
                           z3="5.39923"
                           zFract="0.65251225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47477"
                           xFract="0.16684365"
                           y3="7.40672"
                           yFract="0.83793691"
                           z3="6.7845"
                           zFract="0.81992605"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92729"
                           xFract="0.33117012"
                           y3="8.60601"
                           yFract="0.97361496"
                           z3="0.2331"
                           zFract="0.0281708"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1160"
                           xFract="0.46565124"
                           y3="1.68604"
                           yFract="0.19074505"
                           z3="1.39274"
                           zFract="0.16831658"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08207"
                           xFract="0.34868069"
                           y3="8.39889"
                           yFract="0.95018307"
                           z3="2.68793"
                           zFract="0.32484396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26746"
                           xFract="0.48278621"
                           y3="1.6133"
                           yFract="0.18251583"
                           z3="4.16964"
                           zFract="0.50391281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18079"
                           xFract="0.35984908"
                           y3="8.44988"
                           yFract="0.95595167"
                           z3="5.36843"
                           zFract="0.64878998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.13035"
                           xFract="0.46727468"
                           y3="1.42023"
                           yFract="0.16067343"
                           z3="6.78305"
                           zFract="0.81975082"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78663"
                           xFract="0.31525697"
                           y3="2.95334"
                           yFract="0.33411721"
                           z3="7.99254"
                           zFract="0.96592111"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43555"
                           xFract="0.50180256"
                           y3="4.3099"
                           yFract="0.48758753"
                           z3="1.32528"
                           zFract="0.16016384"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72727"
                           xFract="0.30854146"
                           y3="3.33041"
                           yFract="0.37677588"
                           z3="2.73472"
                           zFract="0.33049866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44892"
                           xFract="0.50331513"
                           y3="4.34189"
                           yFract="0.49120662"
                           z3="4.26762"
                           zFract="0.51575397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93912"
                           xFract="0.33250847"
                           y3="3.18731"
                           yFract="0.3605867"
                           z3="5.51764"
                           zFract="0.66682243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28346"
                           xFract="0.48459632"
                           y3="4.80922"
                           yFract="0.54407659"
                           z3="6.95736"
                           zFract="0.84081667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72859"
                           xFract="0.30869079"
                           y3="5.6934"
                           yFract="0.64410562"
                           z3="0.17137"
                           zFract="0.02071055"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.67894"
                           xFract="0.52933775"
                           y3="7.09632"
                           yFract="0.80282074"
                           z3="1.31899"
                           zFract="0.15940368"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.12738"
                           xFract="0.3538067"
                           y3="5.69012"
                           yFract="0.64373455"
                           z3="2.86198"
                           zFract="0.34587839"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85115"
                           xFract="0.54882021"
                           y3="7.14303"
                           yFract="0.80810514"
                           z3="4.04179"
                           zFract="0.48846178"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90821"
                           xFract="0.32901156"
                           y3="5.89212"
                           yFract="0.66658721"
                           z3="5.37121"
                           zFract="0.64912595"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5012"
                           xFract="0.50922967"
                           y3="7.18636"
                           yFract="0.81300715"
                           z3="7.02256"
                           zFract="0.84869628"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79778"
                           xFract="0.65591434"
                           y3="0.31479"
                           yFract="0.03561282"
                           z3="0.18561"
                           zFract="0.02243149"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38403"
                           xFract="0.83536994"
                           y3="1.61272"
                           yFract="0.18245021"
                           z3="1.37945"
                           zFract="0.16671044"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80923"
                           xFract="0.6572097"
                           y3="0.31487"
                           yFract="0.03562187"
                           z3="2.88159"
                           zFract="0.34824832"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16196"
                           xFract="0.81024673"
                           y3="1.32336"
                           yFract="0.14971434"
                           z3="4.29775"
                           zFract="0.51939527"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73141"
                           xFract="0.64840577"
                           y3="0.03558"
                           yFract="0.00402524"
                           z3="5.62732"
                           zFract="0.68007757"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45459"
                           xFract="0.84335254"
                           y3="1.43346"
                           yFract="0.16217017"
                           z3="6.98469"
                           zFract="0.84411958"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6894"
                           xFract="0.64365309"
                           y3="3.10668"
                           yFract="0.35146486"
                           z3="8.02728"
                           zFract="0.97011954"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44399"
                           xFract="0.84215334"
                           y3="4.14117"
                           yFract="0.46849877"
                           z3="1.21033"
                           zFract="0.14627181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89845"
                           xFract="0.66730334"
                           y3="2.95483"
                           yFract="0.33428577"
                           z3="2.84475"
                           zFract="0.3437961"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48521"
                           xFract="0.84681664"
                           y3="4.37594"
                           yFract="0.49505876"
                           z3="4.35091"
                           zFract="0.5258198"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95536"
                           xFract="0.67374168"
                           y3="2.95882"
                           yFract="0.33473717"
                           z3="5.62985"
                           zFract="0.68038333"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6350"
                           xFract="0.86376268"
                           y3="4.21016"
                           yFract="0.47630374"
                           z3="6.8444"
                           zFract="0.82716514"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05763"
                           xFract="0.68531168"
                           y3="5.71157"
                           yFract="0.64616123"
                           z3="8.15814"
                           zFract="0.98593434"/>
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                           id="a50"
                           x3="7.36066"
                           xFract="0.83272605"
                           y3="7.31652"
                           yFract="0.8277324"
                           z3="1.47662"
                           zFract="0.17845371"/>
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                           id="a51"
                           x3="6.14504"
                           xFract="0.69520055"
                           y3="5.62495"
                           yFract="0.63636174"
                           z3="2.76956"
                           zFract="0.33470918"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30966"
                           xFract="0.82695632"
                           y3="7.61857"
                           yFract="0.86190392"
                           z3="3.91077"
                           zFract="0.47262764"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.1926"
                           xFract="0.70058111"
                           y3="5.94714"
                           yFract="0.67281173"
                           z3="5.6988"
                           zFract="0.68871613"/>
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                           id="a54"
                           x3="7.23222"
                           xFract="0.81819538"
                           y3="7.69331"
                           yFract="0.8703594"
                           z3="7.14205"
                           zFract="0.86313698"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s4;s1s4s5;s1s6;;;;s4s5s6s10;s7s10s11;;;;s14;;;s14;s2;s14s16s19;s4;s16s18s21;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21s31;s8s10s16s26s27s28s32;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s43s48;s15;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09445"
                           xFract="0.01068532"
                           y3="0.20599"
                           yFract="0.02330406"
                           z3="8.24413"
                           zFract="0.99632648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6033"
                           xFract="0.18138451"
                           y3="1.64957"
                           yFract="0.18661912"
                           z3="1.56936"
                           zFract="0.1896616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09499"
                           xFract="0.01074641"
                           y3="0.16642"
                           yFract="0.01882742"
                           z3="2.61266"
                           zFract="0.31574737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91208"
                           xFract="0.2163174"
                           y3="1.41166"
                           yFract="0.15970389"
                           z3="4.02316"
                           zFract="0.48621029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09733"
                           xFract="0.01101114"
                           y3="0.24327"
                           yFract="0.02752162"
                           z3="5.31263"
                           zFract="0.64204639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73127"
                           xFract="0.19586201"
                           y3="1.19216"
                           yFract="0.13487142"
                           z3="6.68825"
                           zFract="0.80829397"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28426"
                           xFract="0.0321589"
                           y3="2.83659"
                           yFract="0.32090905"
                           z3="8.13728"
                           zFract="0.98341335"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26761"
                           xFract="0.14340723"
                           y3="4.57677"
                           yFract="0.51777906"
                           z3="1.55068"
                           zFract="0.18740407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75266"
                           xFract="0.99020577"
                           y3="2.92075"
                           yFract="0.33043023"
                           z3="2.94654"
                           zFract="0.35609771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31417"
                           xFract="0.14867466"
                           y3="4.58765"
                           yFract="0.51900993"
                           z3="4.24062"
                           zFract="0.51249095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1708"
                           xFract="0.01932294"
                           y3="2.6553"
                           yFract="0.30039935"
                           z3="5.35685"
                           zFract="0.6473905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25486"
                           xFract="0.1419648"
                           y3="4.59464"
                           yFract="0.51980073"
                           z3="6.79936"
                           zFract="0.82172193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70785"
                           xFract="0.98513632"
                           y3="5.9225"
                           yFract="0.67002416"
                           z3="8.22692"
                           zFract="0.9942466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22743"
                           xFract="0.13886159"
                           y3="7.28774"
                           yFract="0.82447647"
                           z3="1.47849"
                           zFract="0.17867971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.54035"
                           xFract="0.96618672"
                           y3="5.68896"
                           yFract="0.64360332"
                           z3="2.74953"
                           zFract="0.33228849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36471"
                           xFract="0.15439235"
                           y3="7.29479"
                           yFract="0.82527405"
                           z3="4.08313"
                           zFract="0.49345783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.50062"
                           xFract="0.96169198"
                           y3="6.21111"
                           yFract="0.70267518"
                           z3="5.40197"
                           zFract="0.65284338"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47539"
                           xFract="0.16691379"
                           y3="7.4085"
                           yFract="0.83813828"
                           z3="6.79125"
                           zFract="0.82074181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92805"
                           xFract="0.3312561"
                           y3="8.60628"
                           yFract="0.97364551"
                           z3="0.22589"
                           zFract="0.02729945"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11602"
                           xFract="0.4656535"
                           y3="1.67526"
                           yFract="0.18952548"
                           z3="1.38976"
                           zFract="0.16795643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08357"
                           xFract="0.34885038"
                           y3="8.39939"
                           yFract="0.95023963"
                           z3="2.68979"
                           zFract="0.32506874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2639"
                           xFract="0.48238346"
                           y3="1.6079"
                           yFract="0.18190491"
                           z3="4.16217"
                           zFract="0.50301004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1844"
                           xFract="0.36025748"
                           y3="8.43801"
                           yFract="0.95460879"
                           z3="5.37635"
                           zFract="0.64974713"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.11566"
                           xFract="0.46561277"
                           y3="1.4304"
                           yFract="0.16182399"
                           z3="6.78509"
                           zFract="0.81999736"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78263"
                           xFract="0.31480445"
                           y3="2.95545"
                           yFract="0.33435591"
                           z3="7.99721"
                           zFract="0.96648549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43559"
                           xFract="0.50180709"
                           y3="4.30384"
                           yFract="0.48690195"
                           z3="1.32896"
                           zFract="0.16060858"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72968"
                           xFract="0.30881411"
                           y3="3.31717"
                           yFract="0.37527801"
                           z3="2.7177"
                           zFract="0.32844175"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4470"
                           xFract="0.50309792"
                           y3="4.33839"
                           yFract="0.49081066"
                           z3="4.27826"
                           zFract="0.51703985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93061"
                           xFract="0.33154572"
                           y3="3.19148"
                           yFract="0.36105846"
                           z3="5.51549"
                           zFract="0.6665626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28418"
                           xFract="0.48467777"
                           y3="4.83011"
                           yFract="0.54643991"
                           z3="6.94185"
                           zFract="0.83894225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71746"
                           xFract="0.30743163"
                           y3="5.66447"
                           yFract="0.64083271"
                           z3="0.17886"
                           zFract="0.02161574"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.68956"
                           xFract="0.53053921"
                           y3="7.11089"
                           yFract="0.80446908"
                           z3="1.32436"
                           zFract="0.16005266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10554"
                           xFract="0.35133589"
                           y3="5.69381"
                           yFract="0.64415201"
                           z3="2.88495"
                           zFract="0.34865438"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85467"
                           xFract="0.54921844"
                           y3="7.15293"
                           yFract="0.80922514"
                           z3="4.04536"
                           zFract="0.48889322"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89724"
                           xFract="0.3277705"
                           y3="5.9058"
                           yFract="0.66813486"
                           z3="5.36585"
                           zFract="0.64847818"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4948"
                           xFract="0.50850563"
                           y3="7.19701"
                           yFract="0.814212"
                           z3="7.01807"
                           zFract="0.84815365"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79419"
                           xFract="0.6555082"
                           y3="0.29706"
                           yFract="0.03360699"
                           z3="0.18665"
                           zFract="0.02255718"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3850"
                           xFract="0.83547968"
                           y3="1.61619"
                           yFract="0.18284278"
                           z3="1.3896"
                           zFract="0.1679371"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81938"
                           xFract="0.65835799"
                           y3="0.31652"
                           yFract="0.03580853"
                           z3="2.88365"
                           zFract="0.34849728"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15958"
                           xFract="0.80997747"
                           y3="1.33856"
                           yFract="0.15143395"
                           z3="4.28984"
                           zFract="0.51843932"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72487"
                           xFract="0.64766589"
                           y3="0.03295"
                           yFract="0.0037277"
                           z3="5.61267"
                           zFract="0.67830708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46651"
                           xFract="0.84470107"
                           y3="1.43994"
                           yFract="0.16290327"
                           z3="6.97017"
                           zFract="0.8423648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69618"
                           xFract="0.64442013"
                           y3="3.12467"
                           yFract="0.35350011"
                           z3="8.03152"
                           zFract="0.97063195"/>
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                           id="a44"
                           x3="7.44822"
                           xFract="0.84263189"
                           y3="4.14851"
                           yFract="0.46932916"
                           z3="1.20589"
                           zFract="0.14573522"/>
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                           id="a45"
                           x3="5.90276"
                           xFract="0.66779093"
                           y3="2.95946"
                           yFract="0.33480957"
                           z3="2.86582"
                           zFract="0.34634247"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47781"
                           xFract="0.84597946"
                           y3="4.37629"
                           yFract="0.49509836"
                           z3="4.36241"
                           zFract="0.52720961"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94341"
                           xFract="0.67238975"
                           y3="2.95976"
                           yFract="0.33484351"
                           z3="5.60841"
                           zFract="0.67779224"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63457"
                           xFract="0.86371403"
                           y3="4.20005"
                           yFract="0.47515998"
                           z3="6.84476"
                           zFract="0.82720864"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04897"
                           xFract="0.68433196"
                           y3="5.70994"
                           yFract="0.64597683"
                           z3="8.14191"
                           zFract="0.9839729"/>
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                           id="a50"
                           x3="7.35627"
                           xFract="0.8322294"
                           y3="7.31431"
                           yFract="0.82748238"
                           z3="1.47829"
                           zFract="0.17865554"/>
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                           id="a51"
                           x3="6.15968"
                           xFract="0.6968568"
                           y3="5.62585"
                           yFract="0.63646356"
                           z3="2.76687"
                           zFract="0.33438408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31638"
                           xFract="0.82771657"
                           y3="7.61741"
                           yFract="0.86177269"
                           z3="3.92298"
                           zFract="0.47410325"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.21013"
                           xFract="0.70256431"
                           y3="5.95527"
                           yFract="0.67373149"
                           z3="5.69388"
                           zFract="0.68812154"/>
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                           id="a54"
                           x3="7.24107"
                           xFract="0.8191966"
                           y3="7.69476"
                           yFract="0.87052345"
                           z3="7.12994"
                           zFract="0.86167346"/>
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                     <bond atomRefs2="a30 a36" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.08524"
                           xFract="0.00964337"
                           y3="0.21402"
                           yFract="0.02421251"
                           z3="8.25295"
                           zFract="0.9973924"/>
                     <atom elementType="Cu"
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                           x3="1.58629"
                           xFract="0.17946013"
                           y3="1.65001"
                           yFract="0.1866689"
                           z3="1.5695"
                           zFract="0.18967852"/>
                     <atom elementType="Cu"
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                           x3="0.08941"
                           xFract="0.01011513"
                           y3="0.16332"
                           yFract="0.01847672"
                           z3="2.61777"
                           zFract="0.31636492"/>
                     <atom elementType="Cu"
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                           x3="1.91018"
                           xFract="0.21610245"
                           y3="1.39664"
                           yFract="0.15800465"
                           z3="4.02315"
                           zFract="0.48620908"/>
                     <atom elementType="Cu"
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                           x3="0.09674"
                           xFract="0.01094439"
                           y3="0.24087"
                           yFract="0.0272501"
                           z3="5.30529"
                           zFract="0.64115933"/>
                     <atom elementType="Cu"
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                           x3="1.74052"
                           xFract="0.19690848"
                           y3="1.19869"
                           yFract="0.13561017"
                           z3="6.69176"
                           zFract="0.80871816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29435"
                           xFract="0.0333004"
                           y3="2.82074"
                           yFract="0.31911591"
                           z3="8.14357"
                           zFract="0.98417351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2782"
                           xFract="0.1446053"
                           y3="4.58313"
                           yFract="0.51849858"
                           z3="1.55197"
                           zFract="0.18755997"/>
                     <atom elementType="Cu"
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                           x3="8.75116"
                           xFract="0.99003607"
                           y3="2.92974"
                           yFract="0.33144729"
                           z3="2.94555"
                           zFract="0.35597807"/>
                     <atom elementType="Cu"
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                           x3="1.3132"
                           xFract="0.14856492"
                           y3="4.5881"
                           yFract="0.51906084"
                           z3="4.23924"
                           zFract="0.51232417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17615"
                           xFract="0.0199282"
                           y3="2.64296"
                           yFract="0.2990033"
                           z3="5.34393"
                           zFract="0.64582909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.26648"
                           xFract="0.14327939"
                           y3="4.58532"
                           yFract="0.51874634"
                           z3="6.81011"
                           zFract="0.82302109"/>
                     <atom elementType="Cu"
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                           x3="8.71403"
                           xFract="0.98583548"
                           y3="5.90612"
                           yFract="0.66817106"
                           z3="8.22258"
                           zFract="0.9937221"/>
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                           xFract="0.13855387"
                           y3="7.28341"
                           yFract="0.8239866"
                           z3="1.48298"
                           zFract="0.17922234"/>
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                           x3="8.54686"
                           xFract="0.96692321"
                           y3="5.69881"
                           yFract="0.64471767"
                           z3="2.75965"
                           zFract="0.33351152"/>
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                           xFract="0.15423283"
                           y3="7.2791"
                           yFract="0.82349901"
                           z3="4.07724"
                           zFract="0.49274601"/>
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                           xFract="0.96183679"
                           y3="6.21521"
                           yFract="0.70313902"
                           z3="5.40612"
                           zFract="0.65334492"/>
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                           xFract="0.1669319"
                           y3="7.40996"
                           yFract="0.83830346"
                           z3="6.79851"
                           zFract="0.8216192"/>
                     <atom elementType="Cu"
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                           x3="2.92892"
                           xFract="0.33135452"
                           y3="8.60684"
                           yFract="0.97370886"
                           z3="0.21806"
                           zFract="0.02635317"/>
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                           xFract="0.46572138"
                           y3="1.66436"
                           yFract="0.18829234"
                           z3="1.38713"
                           zFract="0.16763859"/>
                     <atom elementType="Cu"
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                           x3="3.08541"
                           xFract="0.34905855"
                           y3="8.40067"
                           yFract="0.95038444"
                           z3="2.69203"
                           zFract="0.32533945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26075"
                           xFract="0.48202709"
                           y3="1.60259"
                           yFract="0.18130418"
                           z3="4.15475"
                           zFract="0.50211331"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18788"
                           xFract="0.36065118"
                           y3="8.42658"
                           yFract="0.95331569"
                           z3="5.38377"
                           zFract="0.65064386"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.46409567"
                           y3="1.44032"
                           yFract="0.16294626"
                           z3="6.78757"
                           zFract="0.82029707"/>
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                           xFract="0.31435984"
                           y3="2.95888"
                           yFract="0.33474396"
                           z3="8.00305"
                           zFract="0.96719127"/>
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                           xFract="0.50183084"
                           y3="4.29836"
                           yFract="0.48628198"
                           z3="1.33286"
                           zFract="0.16107991"/>
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                           xFract="0.30926324"
                           y3="3.30277"
                           yFract="0.37364891"
                           z3="2.70194"
                           zFract="0.32653711"/>
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                           xFract="0.50306511"
                           y3="4.33577"
                           yFract="0.49051425"
                           z3="4.28844"
                           zFract="0.51827013"/>
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                           xFract="0.3304472"
                           y3="3.19513"
                           yFract="0.36147139"
                           z3="5.51396"
                           zFract="0.66637769"/>
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                           xFract="0.48476375"
                           y3="4.84889"
                           yFract="0.54856453"
                           z3="6.92529"
                           zFract="0.83694092"/>
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                           xFract="0.30621433"
                           y3="5.6373"
                           yFract="0.63775892"
                           z3="0.18611"
                           zFract="0.02249192"/>
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                           y3="7.12565"
                           yFract="0.8061389"
                           z3="1.33012"
                           zFract="0.16074877"/>
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                           yFract="0.64478328"
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s3s4;s1s4s5;s1s6;;;s8;s4s5s6s10;s7s10s11;;;;s14;;;s14;s2;s14s16s19;s4;s16s18;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s19s21;s8s10s16s26s27s28s32;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s38;s9s39;s22s24s40;s41;s24s30s42;s9s15s38;s20s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s46;s13s17s43s46s47;s13s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07695"
                           xFract="0.00870551"
                           y3="0.22112"
                           yFract="0.02501574"
                           z3="8.26293"
                           zFract="0.99859851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56935"
                           xFract="0.17754368"
                           y3="1.64945"
                           yFract="0.18660555"
                           z3="1.56848"
                           zFract="0.18955525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08317"
                           xFract="0.00940919"
                           y3="0.16036"
                           yFract="0.01814184"
                           z3="2.62406"
                           zFract="0.31712509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90726"
                           xFract="0.2157721"
                           y3="1.38109"
                           yFract="0.15624545"
                           z3="4.02331"
                           zFract="0.48622842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09603"
                           xFract="0.01086406"
                           y3="0.23638"
                           yFract="0.02674214"
                           z3="5.29819"
                           zFract="0.64030128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74958"
                           xFract="0.19793345"
                           y3="1.20533"
                           yFract="0.13636137"
                           z3="6.69558"
                           zFract="0.80917982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30437"
                           xFract="0.03443398"
                           y3="2.80444"
                           yFract="0.31727185"
                           z3="8.15035"
                           zFract="0.9849929"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28771"
                           xFract="0.14568118"
                           y3="4.58846"
                           yFract="0.51910157"
                           z3="1.55239"
                           zFract="0.18761073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75019"
                           xFract="0.98992633"
                           y3="2.93829"
                           yFract="0.33241457"
                           z3="2.94411"
                           zFract="0.35580404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3114"
                           xFract="0.14836128"
                           y3="4.58832"
                           yFract="0.51908573"
                           z3="4.23774"
                           zFract="0.51214289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18181"
                           xFract="0.02056853"
                           y3="2.63136"
                           yFract="0.29769097"
                           z3="5.33197"
                           zFract="0.64438369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27855"
                           xFract="0.14464489"
                           y3="4.57607"
                           yFract="0.51769987"
                           z3="6.81998"
                           zFract="0.82421391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7201"
                           xFract="0.98652219"
                           y3="5.89038"
                           yFract="0.66639036"
                           z3="8.21818"
                           zFract="0.99319034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22249"
                           xFract="0.13830272"
                           y3="7.2784"
                           yFract="0.82341981"
                           z3="1.48711"
                           zFract="0.17972146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.55403"
                           xFract="0.96773436"
                           y3="5.71001"
                           yFract="0.64598475"
                           z3="2.77042"
                           zFract="0.33481311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36162"
                           xFract="0.15404277"
                           y3="7.26368"
                           yFract="0.82175451"
                           z3="4.07072"
                           zFract="0.49195805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.50516"
                           xFract="0.9622056"
                           y3="6.21936"
                           yFract="0.70360852"
                           z3="5.41172"
                           zFract="0.6540217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47518"
                           xFract="0.16689004"
                           y3="7.41111"
                           yFract="0.83843356"
                           z3="6.8063"
                           zFract="0.82256064"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92989"
                           xFract="0.33146426"
                           y3="8.60768"
                           yFract="0.97380389"
                           z3="0.20971"
                           zFract="0.02534405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11779"
                           xFract="0.46585374"
                           y3="1.65336"
                           yFract="0.18704789"
                           z3="1.38482"
                           zFract="0.16735942"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08758"
                           xFract="0.34930404"
                           y3="8.40273"
                           yFract="0.95061749"
                           z3="2.69462"
                           zFract="0.32565246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25795"
                           xFract="0.48171032"
                           y3="1.59737"
                           yFract="0.18071363"
                           z3="4.14741"
                           zFract="0.50122625"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1911"
                           xFract="0.36101547"
                           y3="8.41575"
                           yFract="0.95209047"
                           z3="5.39061"
                           zFract="0.6514705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.0904"
                           xFract="0.46275506"
                           y3="1.4499"
                           yFract="0.16403006"
                           z3="6.79043"
                           zFract="0.82064271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77493"
                           xFract="0.31393333"
                           y3="2.96364"
                           yFract="0.33528247"
                           z3="8.01009"
                           zFract="0.96804208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43618"
                           xFract="0.50187383"
                           y3="4.29359"
                           yFract="0.48574234"
                           z3="1.33705"
                           zFract="0.16158628"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73915"
                           xFract="0.30988547"
                           y3="3.28732"
                           yFract="0.37190103"
                           z3="2.68763"
                           zFract="0.3248077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4479"
                           xFract="0.50319974"
                           y3="4.3342"
                           yFract="0.49033663"
                           z3="4.29801"
                           zFract="0.51942669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91004"
                           xFract="0.32921859"
                           y3="3.19819"
                           yFract="0.36181757"
                           z3="5.51302"
                           zFract="0.66626409"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28565"
                           xFract="0.48484408"
                           y3="4.86542"
                           yFract="0.5504346"
                           z3="6.9077"
                           zFract="0.83481512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69663"
                           xFract="0.30507509"
                           y3="5.61214"
                           yFract="0.63491252"
                           z3="0.19296"
                           zFract="0.02331976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71047"
                           xFract="0.5329048"
                           y3="7.14044"
                           yFract="0.80781213"
                           z3="1.33625"
                           zFract="0.1614896"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06046"
                           xFract="0.3462359"
                           y3="5.70672"
                           yFract="0.64561254"
                           z3="2.92835"
                           zFract="0.3538994"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85873"
                           xFract="0.54967775"
                           y3="7.17282"
                           yFract="0.81147534"
                           z3="4.05253"
                           zFract="0.48975974"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87653"
                           xFract="0.32542754"
                           y3="5.93583"
                           yFract="0.67153221"
                           z3="5.3569"
                           zFract="0.64739655"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48087"
                           xFract="0.5069297"
                           y3="7.22157"
                           yFract="0.81699052"
                           z3="7.01011"
                           zFract="0.84719166"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7847"
                           xFract="0.65443457"
                           y3="0.26012"
                           yFract="0.02942789"
                           z3="0.18788"
                           zFract="0.02270583"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38688"
                           xFract="0.83569237"
                           y3="1.62378"
                           yFract="0.18370145"
                           z3="1.40865"
                           zFract="0.17023934"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83475"
                           xFract="0.66009683"
                           y3="0.31582"
                           yFract="0.03572934"
                           z3="2.87971"
                           zFract="0.34802111"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15958"
                           xFract="0.80997747"
                           y3="1.37433"
                           yFract="0.15548068"
                           z3="4.27431"
                           zFract="0.51656248"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71152"
                           xFract="0.64615557"
                           y3="0.02708"
                           yFract="0.00306361"
                           z3="5.58384"
                           zFract="0.67482289"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4868"
                           xFract="0.84699652"
                           y3="1.45516"
                           yFract="0.16462513"
                           z3="6.93886"
                           zFract="0.8385809"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71093"
                           xFract="0.64608883"
                           y3="3.15621"
                           yFract="0.35706829"
                           z3="8.04044"
                           zFract="0.97170996"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45639"
                           xFract="0.84355617"
                           y3="4.16278"
                           yFract="0.47094355"
                           z3="1.19662"
                           zFract="0.14461492"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91185"
                           xFract="0.6688193"
                           y3="2.96904"
                           yFract="0.33589338"
                           z3="2.90714"
                           zFract="0.35133611"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46117"
                           xFract="0.84409695"
                           y3="4.37327"
                           yFract="0.4947567"
                           z3="4.38554"
                           zFract="0.53000494"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91672"
                           xFract="0.66937026"
                           y3="2.96046"
                           yFract="0.33492271"
                           z3="5.5658"
                           zFract="0.6726427"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63269"
                           xFract="0.86350134"
                           y3="4.18012"
                           yFract="0.47290526"
                           z3="6.84528"
                           zFract="0.82727149"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0354"
                           xFract="0.68279676"
                           y3="5.70706"
                           yFract="0.64565101"
                           z3="8.11284"
                           zFract="0.98045971"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34601"
                           xFract="0.83106867"
                           y3="7.31422"
                           yFract="0.8274722"
                           z3="1.47836"
                           zFract="0.178664"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18538"
                           xFract="0.6997643"
                           y3="5.62602"
                           yFract="0.63648279"
                           z3="2.76046"
                           zFract="0.33360941"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33023"
                           xFract="0.82928344"
                           y3="7.61495"
                           yFract="0.86149438"
                           z3="3.94907"
                           zFract="0.4772563"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.24114"
                           xFract="0.70607253"
                           y3="5.97104"
                           yFract="0.67551559"
                           z3="5.6829"
                           zFract="0.68679457"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26035"
                           xFract="0.82137778"
                           y3="7.69675"
                           yFract="0.87074858"
                           z3="7.10456"
                           zFract="0.85860621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s3s4;s1s4s5;s1s6;;;s8;s4s5s6s10;s7s10s11;;;;s10s14;;;s14;s2;s14s16s19;s4;s16s18;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s19s21;s8s10s16s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s38;s9s39;s22s24s40;s40s41;s24s30;s9s15s38;s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06958"
                           xFract="0.00787172"
                           y3="0.22726"
                           yFract="0.02571037"
                           z3="8.27401"
                           zFract="0.99993756"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55257"
                           xFract="0.17564532"
                           y3="1.6478"
                           yFract="0.18641888"
                           z3="1.56637"
                           zFract="0.18930025"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07629"
                           xFract="0.00863084"
                           y3="0.15752"
                           yFract="0.01782055"
                           z3="2.63148"
                           zFract="0.31802182"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9034"
                           xFract="0.21533541"
                           y3="1.36506"
                           yFract="0.15443194"
                           z3="4.0236"
                           zFract="0.48626346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09525"
                           xFract="0.01077582"
                           y3="0.22982"
                           yFract="0.02599999"
                           z3="5.29139"
                           zFract="0.63947948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75821"
                           xFract="0.19890978"
                           y3="1.21194"
                           yFract="0.13710917"
                           z3="6.69964"
                           zFract="0.80967048"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31416"
                           xFract="0.03554154"
                           y3="2.78788"
                           yFract="0.31539839"
                           z3="8.15751"
                           zFract="0.9858582"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29583"
                           xFract="0.14659982"
                           y3="4.59259"
                           yFract="0.51956881"
                           z3="1.55222"
                           zFract="0.18759019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74974"
                           xFract="0.98987542"
                           y3="2.94647"
                           yFract="0.33333999"
                           z3="2.9422"
                           zFract="0.35557321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30877"
                           xFract="0.14806374"
                           y3="4.5882"
                           yFract="0.51907216"
                           z3="4.23617"
                           zFract="0.51195315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18781"
                           xFract="0.02124732"
                           y3="2.62064"
                           yFract="0.2964782"
                           z3="5.32101"
                           zFract="0.64305914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29092"
                           xFract="0.14604434"
                           y3="4.56687"
                           yFract="0.51665905"
                           z3="6.8288"
                           zFract="0.82527983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72599"
                           xFract="0.98718854"
                           y3="5.87541"
                           yFract="0.66469677"
                           z3="8.21378"
                           zFract="0.99265859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22077"
                           xFract="0.13810813"
                           y3="7.27278"
                           yFract="0.82278401"
                           z3="1.4908"
                           zFract="0.18016741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.56179"
                           xFract="0.96861227"
                           y3="5.7224"
                           yFract="0.64738645"
                           z3="2.78177"
                           zFract="0.33618479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35961"
                           xFract="0.15381537"
                           y3="7.24874"
                           yFract="0.82006432"
                           z3="4.06358"
                           zFract="0.49109516"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.51056"
                           xFract="0.96281652"
                           y3="6.22341"
                           yFract="0.7040667"
                           z3="5.41881"
                           zFract="0.65487855"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47425"
                           xFract="0.16678482"
                           y3="7.41197"
                           yFract="0.83853085"
                           z3="6.81462"
                           zFract="0.82356614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93093"
                           xFract="0.33158192"
                           y3="8.60879"
                           yFract="0.97392947"
                           z3="0.20095"
                           zFract="0.02428538"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.11954"
                           xFract="0.46605172"
                           y3="1.64228"
                           yFract="0.18579439"
                           z3="1.38282"
                           zFract="0.16711772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09002"
                           xFract="0.34958009"
                           y3="8.40552"
                           yFract="0.95093313"
                           z3="2.69751"
                           zFract="0.32600173"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25545"
                           xFract="0.48142749"
                           y3="1.59224"
                           yFract="0.18013327"
                           z3="4.14018"
                           zFract="0.50035249"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19395"
                           xFract="0.36133789"
                           y3="8.40572"
                           yFract="0.95095576"
                           z3="5.39679"
                           zFract="0.65221737"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.08033"
                           xFract="0.46161582"
                           y3="1.45909"
                           yFract="0.16506974"
                           z3="6.79361"
                           zFract="0.82102702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77142"
                           xFract="0.31353624"
                           y3="2.96974"
                           yFract="0.33597257"
                           z3="8.01838"
                           zFract="0.96904395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43675"
                           xFract="0.50193832"
                           y3="4.28962"
                           yFract="0.48529321"
                           z3="1.34161"
                           zFract="0.16213737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74615"
                           xFract="0.31067739"
                           y3="3.27097"
                           yFract="0.37005132"
                           z3="2.67491"
                           zFract="0.32327045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4504"
                           xFract="0.50348257"
                           y3="4.33384"
                           yFract="0.49029591"
                           z3="4.30683"
                           zFract="0.52049261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89808"
                           xFract="0.32786553"
                           y3="3.20061"
                           yFract="0.36209135"
                           z3="5.51263"
                           zFract="0.66621696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28621"
                           xFract="0.48490743"
                           y3="4.87962"
                           yFract="0.55204108"
                           z3="6.88914"
                           zFract="0.83257209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68761"
                           xFract="0.30405464"
                           y3="5.58923"
                           yFract="0.63232066"
                           z3="0.19924"
                           zFract="0.02407872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.72063"
                           xFract="0.53405423"
                           y3="7.15512"
                           yFract="0.8094729"
                           z3="1.34274"
                           zFract="0.16227393"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03775"
                           xFract="0.34366668"
                           y3="5.71566"
                           yFract="0.64662394"
                           z3="2.94838"
                           zFract="0.35632008"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85932"
                           xFract="0.5497445"
                           y3="7.18247"
                           yFract="0.81256706"
                           z3="4.05589"
                           zFract="0.4901658"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86694"
                           xFract="0.3243426"
                           y3="5.95185"
                           yFract="0.67334458"
                           z3="5.35355"
                           zFract="0.64699169"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47357"
                           xFract="0.50610384"
                           y3="7.23526"
                           yFract="0.8185393"
                           z3="7.00682"
                           zFract="0.84679406"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77911"
                           xFract="0.65380217"
                           y3="0.24123"
                           yFract="0.02729083"
                           z3="0.18793"
                           zFract="0.02271187"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38758"
                           xFract="0.83577156"
                           y3="1.62787"
                           yFract="0.18416416"
                           z3="1.41736"
                           zFract="0.17129197"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83997"
                           xFract="0.66068738"
                           y3="0.31339"
                           yFract="0.03545443"
                           z3="2.87375"
                           zFract="0.34730083"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16208"
                           xFract="0.8102603"
                           y3="1.39451"
                           yFract="0.15776368"
                           z3="4.26686"
                           zFract="0.51566212"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70492"
                           xFract="0.6454089"
                           y3="0.02415"
                           yFract="0.00273214"
                           z3="5.56989"
                           zFract="0.67313699"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4949"
                           xFract="0.84791289"
                           y3="1.46378"
                           yFract="0.16560033"
                           z3="6.92225"
                           zFract="0.83657353"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71878"
                           xFract="0.64697691"
                           y3="3.16955"
                           yFract="0.35857747"
                           z3="8.04481"
                           zFract="0.97223809"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46036"
                           xFract="0.84400531"
                           y3="4.16967"
                           yFract="0.47172303"
                           z3="1.19192"
                           zFract="0.14404691"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91654"
                           xFract="0.66934989"
                           y3="2.97409"
                           yFract="0.33646469"
                           z3="2.92697"
                           zFract="0.35373262"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45229"
                           xFract="0.84309233"
                           y3="4.37001"
                           yFract="0.49438789"
                           z3="4.39689"
                           zFract="0.53137662"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90208"
                           xFract="0.667714"
                           y3="2.96011"
                           yFract="0.33488311"
                           z3="5.54532"
                           zFract="0.67016764"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63138"
                           xFract="0.86335314"
                           y3="4.1702"
                           yFract="0.47178299"
                           z3="6.84539"
                           zFract="0.82728478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03064"
                           xFract="0.68225825"
                           y3="5.70601"
                           yFract="0.64553222"
                           z3="8.10028"
                           zFract="0.9789418"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34031"
                           xFract="0.83042381"
                           y3="7.31626"
                           yFract="0.82770299"
                           z3="1.47668"
                           zFract="0.17846096"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19614"
                           xFract="0.7009816"
                           y3="5.62533"
                           yFract="0.63640473"
                           z3="2.75689"
                           zFract="0.33317797"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33715"
                           xFract="0.83006632"
                           y3="7.61379"
                           yFract="0.86136315"
                           z3="3.96268"
                           zFract="0.47890111"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.25416"
                           xFract="0.70754551"
                           y3="5.97871"
                           yFract="0.67638331"
                           z3="5.67695"
                           zFract="0.6860755"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27074"
                           xFract="0.82255322"
                           y3="7.69739"
                           yFract="0.87082098"
                           z3="7.09144"
                           zFract="0.85702062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s3s4;s1s4s5;s1s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6s22;s6s7s12s24;s20;s2s4s8s10s20s26;s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s19s21;s8s10s16s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40s41;s24s30;s9s15s38;s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06309"
                           xFract="0.0071375"
                           y3="0.23238"
                           yFract="0.02628961"
                           z3="0.01157"
                           zFract="0.00139827"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53609"
                           xFract="0.17378091"
                           y3="1.64496"
                           yFract="0.18609758"
                           z3="1.56328"
                           zFract="0.18892682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06878"
                           xFract="0.00778122"
                           y3="0.15475"
                           yFract="0.01750717"
                           z3="2.6400"
                           zFract="0.31905148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89864"
                           xFract="0.21479691"
                           y3="1.34863"
                           yFract="0.15257318"
                           z3="4.0240"
                           zFract="0.4863118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09443"
                           xFract="0.01068305"
                           y3="0.22122"
                           yFract="0.02502706"
                           z3="5.2850"
                           zFract="0.63870723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76617"
                           xFract="0.19981031"
                           y3="1.2184"
                           yFract="0.13784001"
                           z3="6.70386"
                           zFract="0.81018048"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32354"
                           xFract="0.03660272"
                           y3="2.77125"
                           yFract="0.313517"
                           z3="8.16494"
                           zFract="0.98675614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30228"
                           xFract="0.14732952"
                           y3="4.59535"
                           yFract="0.51988105"
                           z3="1.55177"
                           zFract="0.1875358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74981"
                           xFract="0.98988334"
                           y3="2.95432"
                           yFract="0.33422808"
                           z3="2.93982"
                           zFract="0.35528558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3053"
                           xFract="0.14767118"
                           y3="4.58764"
                           yFract="0.5190088"
                           z3="4.23458"
                           zFract="0.51176099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19422"
                           xFract="0.02197249"
                           y3="2.6109"
                           yFract="0.29537629"
                           z3="5.3111"
                           zFract="0.64186149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30344"
                           xFract="0.14746075"
                           y3="4.55769"
                           yFract="0.5156205"
                           z3="6.83645"
                           zFract="0.82620436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73164"
                           xFract="0.98782773"
                           y3="5.86136"
                           yFract="0.66310727"
                           z3="8.20939"
                           zFract="0.99212805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21958"
                           xFract="0.1379735"
                           y3="7.26663"
                           yFract="0.82208825"
                           z3="1.49399"
                           zFract="0.18055293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.57009"
                           xFract="0.96955126"
                           y3="5.73585"
                           yFract="0.64890808"
                           z3="2.79364"
                           zFract="0.33761931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35723"
                           xFract="0.15354612"
                           y3="7.23451"
                           yFract="0.81845445"
                           z3="4.05583"
                           zFract="0.49015855"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5182"
                           xFract="0.96368084"
                           y3="6.22725"
                           yFract="0.70450113"
                           z3="5.42741"
                           zFract="0.65591788"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4727"
                           xFract="0.16660947"
                           y3="7.41255"
                           yFract="0.83859647"
                           z3="6.82351"
                           zFract="0.82464052"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93199"
                           xFract="0.33170184"
                           y3="8.61014"
                           yFract="0.9740822"
                           z3="0.1919"
                           zFract="0.02319166"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.12187"
                           xFract="0.46631532"
                           y3="1.63116"
                           yFract="0.18453636"
                           z3="1.3811"
                           zFract="0.16690985"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0927"
                           xFract="0.34988328"
                           y3="8.40904"
                           yFract="0.95133136"
                           z3="2.70064"
                           zFract="0.32638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25317"
                           xFract="0.48116955"
                           y3="1.58721"
                           yFract="0.17956421"
                           z3="4.13306"
                           zFract="0.49949201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19629"
                           xFract="0.36160262"
                           y3="8.39667"
                           yFract="0.94993191"
                           z3="5.40222"
                           zFract="0.6528736"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.07228"
                           xFract="0.46070511"
                           y3="1.46784"
                           yFract="0.16605965"
                           z3="6.79706"
                           zFract="0.82144396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76829"
                           xFract="0.31318213"
                           y3="2.97716"
                           yFract="0.33681201"
                           z3="8.02797"
                           zFract="0.97020293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43753"
                           xFract="0.50202656"
                           y3="4.28653"
                           yFract="0.48494363"
                           z3="1.3466"
                           zFract="0.16274043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.75459"
                           xFract="0.31163222"
                           y3="3.25385"
                           yFract="0.3681145"
                           z3="2.6639"
                           zFract="0.32193986"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45399"
                           xFract="0.50388871"
                           y3="4.33487"
                           yFract="0.49041243"
                           z3="4.31477"
                           zFract="0.52145218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88512"
                           xFract="0.32639934"
                           y3="3.20236"
                           yFract="0.36228933"
                           z3="5.5127"
                           zFract="0.66622542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28658"
                           xFract="0.48494929"
                           y3="4.89144"
                           yFract="0.5533783"
                           z3="6.86965"
                           zFract="0.83021667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67998"
                           xFract="0.30319145"
                           y3="5.56881"
                           yFract="0.63001051"
                           z3="0.20474"
                           zFract="0.02474341"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.73053"
                           xFract="0.53517423"
                           y3="7.16955"
                           yFract="0.8111054"
                           z3="1.34959"
                           zFract="0.16310178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01525"
                           xFract="0.34112121"
                           y3="5.72604"
                           yFract="0.64779825"
                           z3="2.96705"
                           zFract="0.3585764"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85899"
                           xFract="0.54970717"
                           y3="7.19169"
                           yFract="0.81361014"
                           z3="4.05894"
                           zFract="0.4905344"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85794"
                           xFract="0.32332441"
                           y3="5.96829"
                           yFract="0.67520447"
                           z3="5.35113"
                           zFract="0.64669923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46622"
                           xFract="0.50527232"
                           y3="7.24971"
                           yFract="0.82017406"
                           z3="7.00413"
                           zFract="0.84646896"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77316"
                           xFract="0.65312903"
                           y3="0.22228"
                           yFract="0.02514698"
                           z3="0.18753"
                           zFract="0.02266353"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38799"
                           xFract="0.83581795"
                           y3="1.63215"
                           yFract="0.18464836"
                           z3="1.42542"
                           zFract="0.17226605"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84365"
                           xFract="0.6611037"
                           y3="0.30959"
                           yFract="0.03502453"
                           z3="2.86526"
                           zFract="0.34627479"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16625"
                           xFract="0.81073206"
                           y3="1.41586"
                           yFract="0.16017905"
                           z3="4.25967"
                           zFract="0.51479319"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69849"
                           xFract="0.64468146"
                           y3="0.02145"
                           yFract="0.00242668"
                           z3="5.55637"
                           zFract="0.67150306"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50154"
                           xFract="0.84866408"
                           y3="1.47296"
                           yFract="0.16663888"
                           z3="6.90512"
                           zFract="0.83450332"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72683"
                           xFract="0.64788763"
                           y3="3.18115"
                           yFract="0.3598898"
                           z3="8.04894"
                           zFract="0.97273721"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46429"
                           xFract="0.84444992"
                           y3="4.17637"
                           yFract="0.47248101"
                           z3="1.18725"
                           zFract="0.14348253"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92125"
                           xFract="0.66988274"
                           y3="2.97938"
                           yFract="0.33706316"
                           z3="2.94596"
                           zFract="0.35602762"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44332"
                           xFract="0.84207754"
                           y3="4.3657"
                           yFract="0.49390029"
                           z3="4.40793"
                           zFract="0.53271083"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88665"
                           xFract="0.66596838"
                           y3="2.95918"
                           yFract="0.3347779"
                           z3="5.52585"
                           zFract="0.66781463"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62993"
                           xFract="0.8631891"
                           y3="4.16027"
                           yFract="0.47065959"
                           z3="6.84537"
                           zFract="0.82728236"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02727"
                           xFract="0.681877"
                           y3="5.70535"
                           yFract="0.64545755"
                           z3="8.08915"
                           zFract="0.9775967"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33433"
                           xFract="0.82974729"
                           y3="7.31965"
                           yFract="0.82808651"
                           z3="1.47383"
                           zFract="0.17811653"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20537"
                           xFract="0.7020258"
                           y3="5.62416"
                           yFract="0.63627236"
                           z3="2.75316"
                           zFract="0.33272719"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34393"
                           xFract="0.83083335"
                           y3="7.61278"
                           yFract="0.86124889"
                           z3="3.97651"
                           zFract="0.4805725"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.26528"
                           xFract="0.70880354"
                           y3="5.98628"
                           yFract="0.67723972"
                           z3="5.67074"
                           zFract="0.685325"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28163"
                           xFract="0.82378523"
                           y3="7.6979"
                           yFract="0.87087868"
                           z3="7.07812"
                           zFract="0.85541086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s4s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6s22;s6s7s12s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s16s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40s41;s30;s9s15s38;s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05743"
                           xFract="0.00649717"
                           y3="0.23645"
                           yFract="0.02675006"
                           z3="0.02457"
                           zFract="0.00296935"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52006"
                           xFract="0.1719674"
                           y3="1.64086"
                           yFract="0.18563374"
                           z3="1.55934"
                           zFract="0.18845066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06069"
                           xFract="0.00686598"
                           y3="0.15201"
                           yFract="0.01719719"
                           z3="2.64957"
                           zFract="0.32020804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89307"
                           xFract="0.21416676"
                           y3="1.33186"
                           yFract="0.15067596"
                           z3="4.02447"
                           zFract="0.48636861"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0936"
                           xFract="0.01058915"
                           y3="0.21063"
                           yFract="0.02382899"
                           z3="5.27909"
                           zFract="0.63799299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77324"
                           xFract="0.20061015"
                           y3="1.22459"
                           yFract="0.13854029"
                           z3="6.70817"
                           zFract="0.81070136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33233"
                           xFract="0.03759715"
                           y3="2.75475"
                           yFract="0.31165033"
                           z3="8.17248"
                           zFract="0.98766737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3068"
                           xFract="0.14784087"
                           y3="4.59657"
                           yFract="0.52001907"
                           z3="1.55138"
                           zFract="0.18748867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75041"
                           xFract="0.98995122"
                           y3="2.9619"
                           yFract="0.33508562"
                           z3="2.93695"
                           zFract="0.35493873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3010"
                           xFract="0.14718471"
                           y3="4.58658"
                           yFract="0.51888888"
                           z3="4.23305"
                           zFract="0.51157609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20107"
                           xFract="0.02274745"
                           y3="2.60223"
                           yFract="0.29439544"
                           z3="5.30229"
                           zFract="0.64079677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31596"
                           xFract="0.14887716"
                           y3="4.54853"
                           yFract="0.51458421"
                           z3="6.84278"
                           zFract="0.82696936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73701"
                           xFract="0.98843525"
                           y3="5.84834"
                           yFract="0.66163429"
                           z3="8.20505"
                           zFract="0.99160355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21895"
                           xFract="0.13790223"
                           y3="7.26004"
                           yFract="0.82134271"
                           z3="1.49662"
                           zFract="0.18087077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.57881"
                           xFract="0.97053777"
                           y3="5.75021"
                           yFract="0.65053265"
                           z3="2.80593"
                           zFract="0.33910459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35441"
                           xFract="0.15322709"
                           y3="7.22121"
                           yFract="0.8169498"
                           z3="4.04751"
                           zFract="0.48915305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.52811"
                           xFract="0.96480198"
                           y3="6.23071"
                           yFract="0.70489257"
                           z3="5.43753"
                           zFract="0.65714091"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47051"
                           xFract="0.16636171"
                           y3="7.4129"
                           yFract="0.83863606"
                           z3="6.83297"
                           zFract="0.82578379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93307"
                           xFract="0.33182402"
                           y3="8.61173"
                           yFract="0.97426208"
                           z3="0.18267"
                           zFract="0.02207619"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.12478"
                           xFract="0.46664453"
                           y3="1.6200"
                           yFract="0.18327381"
                           z3="1.37963"
                           zFract="0.1667322"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09556"
                           xFract="0.35020684"
                           y3="8.41323"
                           yFract="0.95180538"
                           z3="2.70397"
                           zFract="0.32678244"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25106"
                           xFract="0.48093084"
                           y3="1.58226"
                           yFract="0.17900421"
                           z3="4.12607"
                           zFract="0.49864725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1980"
                           xFract="0.36179608"
                           y3="8.3888"
                           yFract="0.94904157"
                           z3="5.40682"
                           zFract="0.65342952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.0664"
                           xFract="0.46003989"
                           y3="1.47612"
                           yFract="0.16699638"
                           z3="6.80075"
                           zFract="0.82188991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76563"
                           xFract="0.3128812"
                           y3="2.98583"
                           yFract="0.33779286"
                           z3="8.03889"
                           zFract="0.97152264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43853"
                           xFract="0.50213969"
                           y3="4.28438"
                           yFract="0.4847004"
                           z3="1.35204"
                           zFract="0.16339787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76437"
                           xFract="0.31273866"
                           y3="3.2361"
                           yFract="0.3661064"
                           z3="2.65468"
                           zFract="0.3208256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45843"
                           xFract="0.50439102"
                           y3="4.33746"
                           yFract="0.49070544"
                           z3="4.3217"
                           zFract="0.52228969"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87127"
                           xFract="0.32483246"
                           y3="3.20341"
                           yFract="0.36240812"
                           z3="5.51314"
                           zFract="0.66627859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2867"
                           xFract="0.48496286"
                           y3="4.90089"
                           yFract="0.5544474"
                           z3="6.84933"
                           zFract="0.82776094"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67408"
                           xFract="0.30252397"
                           y3="5.5511"
                           yFract="0.62800694"
                           z3="0.20929"
                           zFract="0.02529329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.74009"
                           xFract="0.53625577"
                           y3="7.18359"
                           yFract="0.81269377"
                           z3="1.35679"
                           zFract="0.16397192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9932"
                           xFract="0.33862665"
                           y3="5.73767"
                           yFract="0.64911398"
                           z3="2.98416"
                           zFract="0.36064419"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85775"
                           xFract="0.54956688"
                           y3="7.20032"
                           yFract="0.81458647"
                           z3="4.06157"
                           zFract="0.49085225"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84956"
                           xFract="0.32237637"
                           y3="5.98495"
                           yFract="0.67708925"
                           z3="5.34973"
                           zFract="0.64653003"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45896"
                           xFract="0.50445098"
                           y3="7.26474"
                           yFract="0.82187443"
                           z3="7.00215"
                           zFract="0.84622967"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7670"
                           xFract="0.65243214"
                           y3="0.20343"
                           yFract="0.02301444"
                           z3="0.18659"
                           zFract="0.02254993"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38803"
                           xFract="0.83582247"
                           y3="1.6366"
                           yFract="0.1851518"
                           z3="1.43277"
                           zFract="0.17315432"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84591"
                           xFract="0.66135938"
                           y3="0.30446"
                           yFract="0.03444416"
                           z3="2.85439"
                           zFract="0.34496112"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17205"
                           xFract="0.81138823"
                           y3="1.43806"
                           yFract="0.16269058"
                           z3="4.25274"
                           zFract="0.51395568"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69238"
                           xFract="0.64399023"
                           y3="0.01914"
                           yFract="0.00216535"
                           z3="5.54336"
                           zFract="0.66993077"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50667"
                           xFract="0.84924445"
                           y3="1.4826"
                           yFract="0.16772948"
                           z3="6.88758"
                           zFract="0.83238356"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7350"
                           xFract="0.64881191"
                           y3="3.19097"
                           yFract="0.36100076"
                           z3="8.05275"
                           zFract="0.97319766"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46821"
                           xFract="0.84489339"
                           y3="4.18286"
                           yFract="0.47321524"
                           z3="1.18269"
                           zFract="0.14293144"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9259"
                           xFract="0.67040881"
                           y3="2.98494"
                           yFract="0.33769218"
                           z3="2.96388"
                           zFract="0.3581933"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43444"
                           xFract="0.84107293"
                           y3="4.36044"
                           yFract="0.49330522"
                           z3="4.41856"
                           zFract="0.5339955"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87049"
                           xFract="0.66414017"
                           y3="2.95761"
                           yFract="0.33460028"
                           z3="5.50775"
                           zFract="0.6656272"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62842"
                           xFract="0.86301827"
                           y3="4.15029"
                           yFract="0.46953053"
                           z3="6.84521"
                           zFract="0.82726303"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02529"
                           xFract="0.681653"
                           y3="5.70517"
                           yFract="0.64543719"
                           z3="8.07951"
                           zFract="0.97643168"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32817"
                           xFract="0.82905039"
                           y3="7.32433"
                           yFract="0.82861597"
                           z3="1.46983"
                           zFract="0.17763312"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21299"
                           xFract="0.70288787"
                           y3="5.62256"
                           yFract="0.63609135"
                           z3="2.74932"
                           zFract="0.33226311"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35045"
                           xFract="0.83157097"
                           y3="7.61195"
                           yFract="0.86115499"
                           z3="3.99042"
                           zFract="0.48225357"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.27435"
                           xFract="0.70982965"
                           y3="5.99376"
                           yFract="0.67808594"
                           z3="5.66433"
                           zFract="0.68455033"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29301"
                           xFract="0.82507267"
                           y3="7.69833"
                           yFract="0.87092733"
                           z3="7.06469"
                           zFract="0.85378781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s4s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6s22;s6s7s12s24;s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s16s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s39s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05253"
                           xFract="0.00594282"
                           y3="0.23943"
                           yFract="0.02708719"
                           z3="0.03837"
                           zFract="0.00463712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50461"
                           xFract="0.17021951"
                           y3="1.63541"
                           yFract="0.18501717"
                           z3="1.55473"
                           zFract="0.18789353"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05202"
                           xFract="0.00588513"
                           y3="0.14928"
                           yFract="0.01688834"
                           z3="2.66013"
                           zFract="0.32148425"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88677"
                           xFract="0.21345403"
                           y3="1.31482"
                           yFract="0.14874819"
                           z3="4.0250"
                           zFract="0.48643266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09279"
                           xFract="0.01049752"
                           y3="0.19813"
                           yFract="0.02241484"
                           z3="5.27376"
                           zFract="0.63734884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77925"
                           xFract="0.20129008"
                           y3="1.23042"
                           yFract="0.13919985"
                           z3="6.71252"
                           zFract="0.81122707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34035"
                           xFract="0.03850447"
                           y3="2.73857"
                           yFract="0.30981985"
                           z3="8.17999"
                           zFract="0.98857497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3092"
                           xFract="0.14811239"
                           y3="4.5961"
                           yFract="0.5199659"
                           z3="1.55132"
                           zFract="0.18748142"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75154"
                           xFract="0.99007906"
                           y3="2.96927"
                           yFract="0.3359194"
                           z3="2.93359"
                           zFract="0.35453267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2959"
                           xFract="0.14660773"
                           y3="4.58492"
                           yFract="0.51870108"
                           z3="4.23164"
                           zFract="0.51140569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20844"
                           xFract="0.02358123"
                           y3="2.59469"
                           yFract="0.29354242"
                           z3="5.29462"
                           zFract="0.63986983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32831"
                           xFract="0.15027434"
                           y3="4.5394"
                           yFract="0.51355132"
                           z3="6.84772"
                           zFract="0.82756637"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74207"
                           xFract="0.9890077"
                           y3="5.83647"
                           yFract="0.66029142"
                           z3="8.20076"
                           zFract="0.99108509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21889"
                           xFract="0.13789544"
                           y3="7.25311"
                           yFract="0.82055871"
                           z3="1.49864"
                           zFract="0.18111489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.58781"
                           xFract="0.97155596"
                           y3="5.76533"
                           yFract="0.65224321"
                           z3="2.81857"
                           zFract="0.34063217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35108"
                           xFract="0.15285036"
                           y3="7.20911"
                           yFract="0.8155809"
                           z3="4.03864"
                           zFract="0.48808109"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.5403"
                           xFract="0.96618106"
                           y3="6.23366"
                           yFract="0.70522631"
                           z3="5.44915"
                           zFract="0.65854522"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46767"
                           xFract="0.16604042"
                           y3="7.41305"
                           yFract="0.83865303"
                           z3="6.84303"
                           zFract="0.82699957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93412"
                           xFract="0.33194281"
                           y3="8.61355"
                           yFract="0.97446798"
                           z3="0.17335"
                           zFract="0.02094984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.12828"
                           xFract="0.4670405"
                           y3="1.60883"
                           yFract="0.18201013"
                           z3="1.37838"
                           zFract="0.16658113"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09858"
                           xFract="0.35054849"
                           y3="8.41808"
                           yFract="0.95235407"
                           z3="2.70745"
                           zFract="0.32720301"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24904"
                           xFract="0.48070231"
                           y3="1.57739"
                           yFract="0.17845326"
                           z3="4.1192"
                           zFract="0.49781699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19894"
                           xFract="0.36190242"
                           y3="8.38233"
                           yFract="0.9483096"
                           z3="5.41052"
                           zFract="0.65387668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.06284"
                           xFract="0.45963714"
                           y3="1.48393"
                           yFract="0.16787994"
                           z3="6.80464"
                           zFract="0.82236003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76357"
                           xFract="0.31264815"
                           y3="2.99568"
                           yFract="0.33890721"
                           z3="8.05115"
                           zFract="0.9730043"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43981"
                           xFract="0.5022845"
                           y3="4.28322"
                           yFract="0.48456917"
                           z3="1.35798"
                           zFract="0.16411573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.77536"
                           xFract="0.31398198"
                           y3="3.21787"
                           yFract="0.36404401"
                           z3="2.64731"
                           zFract="0.31993492"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46344"
                           xFract="0.50495781"
                           y3="4.34176"
                           yFract="0.49119191"
                           z3="4.32751"
                           zFract="0.52299185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85667"
                           xFract="0.32318074"
                           y3="3.20372"
                           yFract="0.36244319"
                           z3="5.51384"
                           zFract="0.66636319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28657"
                           xFract="0.48494816"
                           y3="4.90799"
                           yFract="0.55525063"
                           z3="6.82826"
                           zFract="0.82521457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67023"
                           xFract="0.30208841"
                           y3="5.53629"
                           yFract="0.62633146"
                           z3="0.21274"
                           zFract="0.02571023"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.74925"
                           xFract="0.53729206"
                           y3="7.1971"
                           yFract="0.81422218"
                           z3="1.36435"
                           zFract="0.16488556"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97184"
                           xFract="0.33621015"
                           y3="5.75038"
                           yFract="0.65055188"
                           z3="2.99951"
                           zFract="0.36249928"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85565"
                           xFract="0.54932931"
                           y3="7.20819"
                           yFract="0.81547682"
                           z3="4.06365"
                           zFract="0.49110362"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84183"
                           xFract="0.32150186"
                           y3="6.00164"
                           yFract="0.67897742"
                           z3="5.34949"
                           zFract="0.64650103"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45193"
                           xFract="0.50365566"
                           y3="7.28014"
                           yFract="0.82361666"
                           z3="7.00099"
                           zFract="0.84608948"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76078"
                           xFract="0.65172846"
                           y3="0.18482"
                           yFract="0.02090905"
                           z3="0.18503"
                           zFract="0.0223614"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38764"
                           xFract="0.83577835"
                           y3="1.64122"
                           yFract="0.18567447"
                           z3="1.43935"
                           zFract="0.17394953"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8469"
                           xFract="0.66147138"
                           y3="0.29807"
                           yFract="0.03372125"
                           z3="2.84132"
                           zFract="0.34338157"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1794"
                           xFract="0.81221975"
                           y3="1.46078"
                           yFract="0.16526094"
                           z3="4.24604"
                           zFract="0.51314597"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.68668"
                           xFract="0.64334538"
                           y3="0.01737"
                           yFract="0.0019651"
                           z3="5.53095"
                           zFract="0.66843098"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51029"
                           xFract="0.84965399"
                           y3="1.49261"
                           yFract="0.16886193"
                           z3="6.86973"
                           zFract="0.83022634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74321"
                           xFract="0.64974073"
                           y3="3.19893"
                           yFract="0.36190129"
                           z3="8.05615"
                           zFract="0.97360856"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47215"
                           xFract="0.84533913"
                           y3="4.18914"
                           yFract="0.47392571"
                           z3="1.17831"
                           zFract="0.1424021"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93041"
                           xFract="0.67091903"
                           y3="2.99082"
                           yFract="0.33835739"
                           z3="2.98049"
                           zFract="0.36020066"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42585"
                           xFract="0.84010112"
                           y3="4.35435"
                           yFract="0.49261624"
                           z3="4.42866"
                           zFract="0.53521611"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85366"
                           xFract="0.66223615"
                           y3="2.95528"
                           yFract="0.33433668"
                           z3="5.49132"
                           zFract="0.66364158"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62692"
                           xFract="0.86284857"
                           y3="4.14025"
                           yFract="0.46839469"
                           z3="6.84487"
                           zFract="0.82722194"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02467"
                           xFract="0.68158285"
                           y3="5.70554"
                           yFract="0.64547905"
                           z3="8.07138"
                           zFract="0.97544915"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32192"
                           xFract="0.82834332"
                           y3="7.33022"
                           yFract="0.82928231"
                           z3="1.46469"
                           zFract="0.17701194"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21899"
                           xFract="0.70356666"
                           y3="5.62056"
                           yFract="0.63586509"
                           z3="2.74544"
                           zFract="0.3317942"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35661"
                           xFract="0.83226787"
                           y3="7.61135"
                           yFract="0.86108711"
                           z3="4.00431"
                           zFract="0.48393221"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.28128"
                           xFract="0.71061365"
                           y3="6.00114"
                           yFract="0.67892086"
                           z3="5.65776"
                           zFract="0.68375633"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30486"
                           xFract="0.82641329"
                           y3="7.69877"
                           yFract="0.8709771"
                           z3="7.05119"
                           zFract="0.8521563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s16s21s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0483"
                           xFract="0.00546427"
                           y3="0.24129"
                           yFract="0.02729762"
                           z3="0.05282"
                           zFract="0.00638345"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48994"
                           xFract="0.16855986"
                           y3="1.62857"
                           yFract="0.18424335"
                           z3="1.54965"
                           zFract="0.18727959"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0428"
                           xFract="0.00484205"
                           y3="0.14651"
                           yFract="0.01657497"
                           z3="2.67159"
                           zFract="0.32286922"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8798"
                           xFract="0.2126655"
                           y3="1.29757"
                           yFract="0.14679667"
                           z3="4.02556"
                           zFract="0.48650033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09202"
                           xFract="0.0104104"
                           y3="0.18384"
                           yFract="0.02079818"
                           z3="5.26911"
                           zFract="0.63678688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78404"
                           xFract="0.20183198"
                           y3="1.23579"
                           yFract="0.13980737"
                           z3="6.71688"
                           zFract="0.81175398"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34742"
                           xFract="0.03930431"
                           y3="2.72291"
                           yFract="0.3080482"
                           z3="8.18729"
                           zFract="0.9894572"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30933"
                           xFract="0.1481271"
                           y3="4.59379"
                           yFract="0.51970456"
                           z3="1.55187"
                           zFract="0.18754789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7532"
                           xFract="0.99026686"
                           y3="2.97647"
                           yFract="0.33673395"
                           z3="2.92973"
                           zFract="0.35406617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29003"
                           xFract="0.14594365"
                           y3="4.58262"
                           yFract="0.51844088"
                           z3="4.23042"
                           zFract="0.51125825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21636"
                           xFract="0.02447724"
                           y3="2.58832"
                           yFract="0.29282177"
                           z3="5.28811"
                           zFract="0.63908308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34033"
                           xFract="0.15163419"
                           y3="4.5303"
                           yFract="0.51252182"
                           z3="6.85118"
                           zFract="0.82798452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7468"
                           xFract="0.98954281"
                           y3="5.82582"
                           yFract="0.65908656"
                           z3="8.19652"
                           zFract="0.99057267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21942"
                           xFract="0.1379554"
                           y3="7.24594"
                           yFract="0.81974755"
                           z3="1.5000"
                           zFract="0.18127925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.59692"
                           xFract="0.97258659"
                           y3="5.78107"
                           yFract="0.6540239"
                           z3="2.83144"
                           zFract="0.34218755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3472"
                           xFract="0.15241141"
                           y3="7.19846"
                           yFract="0.81437604"
                           z3="4.0293"
                           zFract="0.48695232"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.55472"
                           xFract="0.96781242"
                           y3="6.23594"
                           yFract="0.70548425"
                           z3="5.46227"
                           zFract="0.66013081"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46416"
                           xFract="0.16564332"
                           y3="7.41301"
                           yFract="0.83864851"
                           z3="6.85371"
                           zFract="0.82829028"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93513"
                           xFract="0.33205707"
                           y3="8.6156"
                           yFract="0.9746999"
                           z3="0.16407"
                           zFract="0.01982832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13237"
                           xFract="0.46750321"
                           y3="1.59768"
                           yFract="0.1807487"
                           z3="1.37731"
                           zFract="0.16645182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10169"
                           xFract="0.35090034"
                           y3="8.42355"
                           yFract="0.9529729"
                           z3="2.71102"
                           zFract="0.32763445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24706"
                           xFract="0.48047831"
                           y3="1.57256"
                           yFract="0.17790683"
                           z3="4.11245"
                           zFract="0.49700124"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19898"
                           xFract="0.36190695"
                           y3="8.37744"
                           yFract="0.94775639"
                           z3="5.41327"
                           zFract="0.65420902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.06167"
                           xFract="0.45950477"
                           y3="1.49126"
                           yFract="0.1687092"
                           z3="6.80871"
                           zFract="0.8228519"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76221"
                           xFract="0.31249429"
                           y3="3.00659"
                           yFract="0.34014148"
                           z3="8.06475"
                           zFract="0.97464789"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44138"
                           xFract="0.50246212"
                           y3="4.28309"
                           yFract="0.48455446"
                           z3="1.36441"
                           zFract="0.16489282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.78745"
                           xFract="0.31534974"
                           y3="3.19924"
                           yFract="0.36193636"
                           z3="2.64182"
                           zFract="0.31927143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46877"
                           xFract="0.5055608"
                           y3="4.34792"
                           yFract="0.4918888"
                           z3="4.33212"
                           zFract="0.52354898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84147"
                           xFract="0.32146113"
                           y3="3.20329"
                           yFract="0.36239454"
                           z3="5.51469"
                           zFract="0.66646592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28621"
                           xFract="0.48490743"
                           y3="4.91277"
                           yFract="0.5557914"
                           z3="6.80656"
                           zFract="0.82259207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66866"
                           xFract="0.30191079"
                           y3="5.52455"
                           yFract="0.62500329"
                           z3="0.21495"
                           zFract="0.02597732"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.75791"
                           xFract="0.53827179"
                           y3="7.20994"
                           yFract="0.8156748"
                           z3="1.37229"
                           zFract="0.16584514"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95139"
                           xFract="0.3338966"
                           y3="5.76396"
                           yFract="0.65208822"
                           z3="3.0129"
                           zFract="0.3641175"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.85271"
                           xFract="0.5489967"
                           y3="7.21517"
                           yFract="0.81626648"
                           z3="4.0651"
                           zFract="0.49127886"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83475"
                           xFract="0.32070088"
                           y3="6.01816"
                           yFract="0.68084637"
                           z3="5.35049"
                           zFract="0.64662188"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44525"
                           xFract="0.50289994"
                           y3="7.29573"
                           yFract="0.82538039"
                           z3="7.00073"
                           zFract="0.84605806"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75464"
                           xFract="0.65103383"
                           y3="0.16659"
                           yFract="0.01884666"
                           z3="0.18276"
                           zFract="0.02208706"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38675"
                           xFract="0.83567766"
                           y3="1.64599"
                           yFract="0.18621411"
                           z3="1.44512"
                           zFract="0.17464685"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84679"
                           xFract="0.66145894"
                           y3="0.29053"
                           yFract="0.03286823"
                           z3="2.82628"
                           zFract="0.34156395"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18822"
                           xFract="0.81321757"
                           y3="1.48365"
                           yFract="0.16784826"
                           z3="4.23952"
                           zFract="0.51235801"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.68152"
                           xFract="0.64276161"
                           y3="0.01629"
                           yFract="0.00184292"
                           z3="5.51918"
                           zFract="0.66700854"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51242"
                           xFract="0.84989496"
                           y3="1.50287"
                           yFract="0.17002266"
                           z3="6.85166"
                           zFract="0.82804253"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75136"
                           xFract="0.65066275"
                           y3="3.20502"
                           yFract="0.36259026"
                           z3="8.0591"
                           zFract="0.97396508"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47615"
                           xFract="0.84579166"
                           y3="4.19519"
                           yFract="0.47461016"
                           z3="1.17419"
                           zFract="0.14190419"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93469"
                           xFract="0.67140324"
                           y3="2.99707"
                           yFract="0.33906447"
                           z3="2.99553"
                           zFract="0.36201829"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41772"
                           xFract="0.83918136"
                           y3="4.34756"
                           yFract="0.49184808"
                           z3="4.43817"
                           zFract="0.53636542"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8362"
                           xFract="0.66026087"
                           y3="2.9521"
                           yFract="0.33397692"
                           z3="5.47689"
                           zFract="0.66189768"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6255"
                           xFract="0.86268792"
                           y3="4.13015"
                           yFract="0.46725205"
                           z3="6.84435"
                           zFract="0.8271591"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02535"
                           xFract="0.68165978"
                           y3="5.70652"
                           yFract="0.64558991"
                           z3="8.06475"
                           zFract="0.97464789"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31566"
                           xFract="0.82763511"
                           y3="7.33726"
                           yFract="0.83007876"
                           z3="1.45846"
                           zFract="0.17625902"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.22337"
                           xFract="0.70406218"
                           y3="5.61821"
                           yFract="0.63559923"
                           z3="2.74155"
                           zFract="0.33132409"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36229"
                           xFract="0.83291046"
                           y3="7.61099"
                           yFract="0.86104638"
                           z3="4.01808"
                           zFract="0.48559636"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.28604"
                           xFract="0.71115216"
                           y3="6.00845"
                           yFract="0.67974785"
                           z3="5.65107"
                           zFract="0.68294783"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31716"
                           xFract="0.82780481"
                           y3="7.6993"
                           yFract="0.87103706"
                           z3="7.03769"
                           zFract="0.85052478"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s16s21s26s27s28;s21s23s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40s44;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s17s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04462"
                           xFract="0.00504795"
                           y3="0.24199"
                           yFract="0.02737681"
                           z3="0.0678"
                           zFract="0.00819382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47623"
                           xFract="0.16700882"
                           y3="1.62027"
                           yFract="0.18330436"
                           z3="1.54433"
                           zFract="0.18663666"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03307"
                           xFract="0.00374127"
                           y3="0.14369"
                           yFract="0.01625593"
                           z3="2.68388"
                           zFract="0.3243545"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87225"
                           xFract="0.21181135"
                           y3="1.28018"
                           yFract="0.1448293"
                           z3="4.02613"
                           zFract="0.48656922"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09132"
                           xFract="0.01033121"
                           y3="0.16788"
                           yFract="0.0189926"
                           z3="5.26525"
                           zFract="0.63632038"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78749"
                           xFract="0.20222229"
                           y3="1.24063"
                           yFract="0.14035493"
                           z3="6.72121"
                           zFract="0.81227728"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.35336"
                           xFract="0.03997632"
                           y3="2.70798"
                           yFract="0.30635914"
                           z3="8.19421"
                           zFract="0.9902935"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30714"
                           xFract="0.14787934"
                           y3="4.58956"
                           yFract="0.51922602"
                           z3="1.5532"
                           zFract="0.18770862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75539"
                           xFract="0.99051462"
                           y3="2.98352"
                           yFract="0.33753153"
                           z3="2.92538"
                           zFract="0.35354046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28347"
                           xFract="0.1452015"
                           y3="4.57963"
                           yFract="0.51810262"
                           z3="4.22946"
                           zFract="0.51114223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22491"
                           xFract="0.02544451"
                           y3="2.58315"
                           yFract="0.29223688"
                           z3="5.28278"
                           zFract="0.63843893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35185"
                           xFract="0.15293747"
                           y3="4.52126"
                           yFract="0.5114991"
                           z3="6.85313"
                           zFract="0.82822018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75119"
                           xFract="0.99003946"
                           y3="5.81645"
                           yFract="0.65802651"
                           z3="8.19231"
                           zFract="0.99006388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22054"
                           xFract="0.13808211"
                           y3="7.23863"
                           yFract="0.81892055"
                           z3="1.50063"
                           zFract="0.18135539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.60595"
                           xFract="0.97360818"
                           y3="5.79728"
                           yFract="0.65585777"
                           z3="2.84444"
                           zFract="0.34375864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34271"
                           xFract="0.15190344"
                           y3="7.18953"
                           yFract="0.81336577"
                           z3="4.01958"
                           zFract="0.48577763"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.57127"
                           xFract="0.96968476"
                           y3="6.23739"
                           yFract="0.70564829"
                           z3="5.47686"
                           zFract="0.66189405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4600"
                           xFract="0.16517269"
                           y3="7.41284"
                           yFract="0.83862928"
                           z3="6.86504"
                           zFract="0.82965954"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93607"
                           xFract="0.33216342"
                           y3="8.61788"
                           yFract="0.97495784"
                           z3="0.15491"
                           zFract="0.01872131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.13705"
                           xFract="0.46803266"
                           y3="1.58658"
                           yFract="0.17949294"
                           z3="1.37638"
                           zFract="0.16633942"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10487"
                           xFract="0.3512601"
                           y3="8.42961"
                           yFract="0.95365848"
                           z3="2.71463"
                           zFract="0.32807073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24506"
                           xFract="0.48025205"
                           y3="1.56778"
                           yFract="0.17736606"
                           z3="4.1058"
                           zFract="0.49619757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1980"
                           xFract="0.36179608"
                           y3="8.37434"
                           yFract="0.94740568"
                           z3="5.4150"
                           zFract="0.6544181"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.06296"
                           xFract="0.45965072"
                           y3="1.49816"
                           yFract="0.16948981"
                           z3="6.81296"
                           zFract="0.82336552"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76167"
                           xFract="0.3124332"
                           y3="3.01842"
                           yFract="0.34147984"
                           z3="8.0797"
                           zFract="0.97645464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44331"
                           xFract="0.50268046"
                           y3="4.28402"
                           yFract="0.48465967"
                           z3="1.37134"
                           zFract="0.16573033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80046"
                           xFract="0.31682159"
                           y3="3.18033"
                           yFract="0.35979703"
                           z3="2.63823"
                           zFract="0.31883757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47413"
                           xFract="0.50616719"
                           y3="4.35606"
                           yFract="0.4928097"
                           z3="4.33541"
                           zFract="0.52394659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82586"
                           xFract="0.31969514"
                           y3="3.20207"
                           yFract="0.36225652"
                           z3="5.51555"
                           zFract="0.66656985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28566"
                           xFract="0.48484521"
                           y3="4.91532"
                           yFract="0.55607989"
                           z3="6.78438"
                           zFract="0.81991155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66955"
                           xFract="0.30201148"
                           y3="5.51599"
                           yFract="0.62403488"
                           z3="0.21586"
                           zFract="0.02608729"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.7660"
                           xFract="0.53918702"
                           y3="7.22196"
                           yFract="0.81703464"
                           z3="1.38062"
                           zFract="0.16685184"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93207"
                           xFract="0.33171089"
                           y3="5.77821"
                           yFract="0.65370035"
                           z3="3.02414"
                           zFract="0.36547589"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.84894"
                           xFract="0.54857019"
                           y3="7.22113"
                           yFract="0.81694074"
                           z3="4.0658"
                           zFract="0.49136345"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82833"
                           xFract="0.31997458"
                           y3="6.03433"
                           yFract="0.68267571"
                           z3="5.35282"
                           zFract="0.64690347"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43907"
                           xFract="0.50220078"
                           y3="7.31129"
                           yFract="0.82714072"
                           z3="7.00144"
                           zFract="0.84614387"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7487"
                           xFract="0.65036182"
                           y3="0.1489"
                           yFract="0.01684535"
                           z3="0.17969"
                           zFract="0.02171605"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38531"
                           xFract="0.83551475"
                           y3="1.65092"
                           yFract="0.18677185"
                           z3="1.45005"
                           zFract="0.17524265"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84575"
                           xFract="0.66134128"
                           y3="0.28197"
                           yFract="0.03189982"
                           z3="2.80951"
                           zFract="0.33953725"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19842"
                           xFract="0.81437152"
                           y3="1.50634"
                           yFract="0.17041523"
                           z3="4.23314"
                           zFract="0.51158697"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.67701"
                           xFract="0.64225139"
                           y3="0.01606"
                           yFract="0.0018169"
                           z3="5.50811"
                           zFract="0.6656707"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51307"
                           xFract="0.8499685"
                           y3="1.51326"
                           yFract="0.1711981"
                           z3="6.8335"
                           zFract="0.82584784"/>
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                           x3="5.75935"
                           xFract="0.65156668"
                           y3="3.2092"
                           yFract="0.36306315"
                           z3="8.06159"
                           zFract="0.974266"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.84625211"
                           y3="4.2010"
                           yFract="0.47526745"
                           z3="1.17038"
                           zFract="0.14144374"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93864"
                           xFract="0.67185011"
                           y3="3.00371"
                           yFract="0.33981566"
                           z3="3.00876"
                           zFract="0.36361717"/>
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                           id="a46"
                           x3="7.41021"
                           xFract="0.83833174"
                           y3="4.34019"
                           yFract="0.49101429"
                           z3="4.44702"
                           zFract="0.53743497"/>
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                           id="a47"
                           x3="5.81819"
                           xFract="0.65822336"
                           y3="2.94797"
                           yFract="0.33350969"
                           z3="5.46474"
                           zFract="0.66042932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62422"
                           xFract="0.86254312"
                           y3="4.11999"
                           yFract="0.46610263"
                           z3="6.84365"
                           zFract="0.8270745"/>
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                           xFract="0.6818736"
                           y3="5.70814"
                           yFract="0.64577319"
                           z3="8.05961"
                           zFract="0.97402671"/>
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                           id="a50"
                           x3="7.30948"
                           xFract="0.82693596"
                           y3="7.34536"
                           yFract="0.83099513"
                           z3="1.45119"
                           zFract="0.17538042"/>
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                           id="a51"
                           x3="6.22616"
                           xFract="0.70437782"
                           y3="5.61556"
                           yFract="0.63529943"
                           z3="2.7377"
                           zFract="0.3308588"/>
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                           id="a52"
                           x3="7.36738"
                           xFract="0.8334863"
                           y3="7.61086"
                           yFract="0.86103167"
                           z3="4.03165"
                           zFract="0.48723633"/>
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                           id="a53"
                           x3="6.28863"
                           xFract="0.71144517"
                           y3="6.01568"
                           yFract="0.6805658"
                           z3="5.6443"
                           zFract="0.68212965"/>
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                           x3="7.32988"
                           xFract="0.82924385"
                           y3="7.7000"
                           yFract="0.87111626"
                           z3="7.02427"
                           zFract="0.84890294"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.294">
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;s2;s14s16s19;s4;s16s18;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s16s21s27s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03846"
                           xFract="0.00435106"
                           y3="0.23981"
                           yFract="0.02713018"
                           z3="0.09879"
                           zFract="0.01193905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45245"
                           xFract="0.16431855"
                           y3="1.59914"
                           yFract="0.18091388"
                           z3="1.53392"
                           zFract="0.18537858"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01211"
                           xFract="0.00137003"
                           y3="0.13781"
                           yFract="0.01559072"
                           z3="2.71046"
                           zFract="0.32756677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85566"
                           xFract="0.20993449"
                           y3="1.24524"
                           yFract="0.14087647"
                           z3="4.02723"
                           zFract="0.48670216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09021"
                           xFract="0.01020564"
                           y3="0.13158"
                           yFract="0.01488591"
                           z3="5.26035"
                           zFract="0.63572821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79015"
                           xFract="0.20252322"
                           y3="1.24854"
                           yFract="0.1412498"
                           z3="6.72975"
                           zFract="0.81330936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.36123"
                           xFract="0.04086667"
                           y3="2.68111"
                           yFract="0.30331929"
                           z3="8.20615"
                           zFract="0.99173648"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29607"
                           xFract="0.14662697"
                           y3="4.57525"
                           yFract="0.5176071"
                           z3="1.55859"
                           zFract="0.18836002"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7614"
                           xFract="0.99119454"
                           y3="2.99727"
                           yFract="0.33908709"
                           z3="2.91517"
                           zFract="0.35230656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26854"
                           xFract="0.14351244"
                           y3="4.57157"
                           yFract="0.51719077"
                           z3="4.22851"
                           zFract="0.51102742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24407"
                           xFract="0.02761212"
                           y3="2.57638"
                           yFract="0.29147097"
                           z3="5.27573"
                           zFract="0.63758692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37284"
                           xFract="0.15531211"
                           y3="4.50358"
                           yFract="0.50949893"
                           z3="6.85247"
                           zFract="0.82814042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75889"
                           xFract="0.99091058"
                           y3="5.80181"
                           yFract="0.65637026"
                           z3="8.18396"
                           zFract="0.98905476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22465"
                           xFract="0.13854708"
                           y3="7.22399"
                           yFract="0.8172643"
                           z3="1.49956"
                           zFract="0.18122608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6228"
                           xFract="0.97551445"
                           y3="5.83054"
                           yFract="0.65962054"
                           z3="2.87033"
                           zFract="0.34688752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33178"
                           xFract="0.15066691"
                           y3="7.17789"
                           yFract="0.81204892"
                           z3="3.99947"
                           zFract="0.48334728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.61016"
                           xFract="0.97408446"
                           y3="6.23727"
                           yFract="0.70563471"
                           z3="5.51019"
                           zFract="0.66592208"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44978"
                           xFract="0.16401648"
                           y3="7.41228"
                           yFract="0.83856592"
                           z3="6.88975"
                           zFract="0.83264581"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93763"
                           xFract="0.3323399"
                           y3="8.62318"
                           yFract="0.97555744"
                           z3="0.13738"
                           zFract="0.01660276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.14826"
                           xFract="0.46930087"
                           y3="1.56459"
                           yFract="0.17700517"
                           z3="1.37472"
                           zFract="0.16613881"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11126"
                           xFract="0.35198301"
                           y3="8.44335"
                           yFract="0.95521292"
                           z3="2.72172"
                           zFract="0.32892758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24083"
                           xFract="0.4797735"
                           y3="1.5582"
                           yFract="0.17628225"
                           z3="4.09277"
                           zFract="0.49462285"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19261"
                           xFract="0.3611863"
                           y3="8.37417"
                           yFract="0.94738644"
                           z3="5.41526"
                           zFract="0.65444952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.07288"
                           xFract="0.46077298"
                           y3="1.51075"
                           yFract="0.17091414"
                           z3="6.82203"
                           zFract="0.82446166"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76338"
                           xFract="0.31262665"
                           y3="3.04424"
                           yFract="0.3444009"
                           z3="8.11351"
                           zFract="0.98054068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44834"
                           xFract="0.50324952"
                           y3="4.28911"
                           yFract="0.48523551"
                           z3="1.38667"
                           zFract="0.167583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82865"
                           xFract="0.32001078"
                           y3="3.14201"
                           yFract="0.35546182"
                           z3="2.63674"
                           zFract="0.3186575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48399"
                           xFract="0.50728267"
                           y3="4.37872"
                           yFract="0.49537327"
                           z3="4.33773"
                           zFract="0.52422696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79421"
                           xFract="0.31611451"
                           y3="3.19715"
                           yFract="0.36169991"
                           z3="5.51676"
                           zFract="0.66671608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28432"
                           xFract="0.48469361"
                           y3="4.91402"
                           yFract="0.55593282"
                           z3="6.73919"
                           zFract="0.81445021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67904"
                           xFract="0.3030851"
                           y3="5.50871"
                           yFract="0.62321128"
                           z3="0.21389"
                           zFract="0.02584921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.77998"
                           xFract="0.54076861"
                           y3="7.24288"
                           yFract="0.81940137"
                           z3="1.39857"
                           zFract="0.16902115"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89765"
                           xFract="0.32781689"
                           y3="5.80785"
                           yFract="0.65705358"
                           z3="3.03953"
                           zFract="0.36733581"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.83903"
                           xFract="0.54744905"
                           y3="7.22953"
                           yFract="0.81789105"
                           z3="4.06471"
                           zFract="0.49123172"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81728"
                           xFract="0.31872447"
                           y3="6.06494"
                           yFract="0.68613868"
                           z3="5.36163"
                           zFract="0.64796818"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4286"
                           xFract="0.50101629"
                           y3="7.34143"
                           yFract="0.83055052"
                           z3="7.0060"
                           zFract="0.84669496"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73795"
                           xFract="0.64914565"
                           y3="0.11577"
                           yFract="0.01309729"
                           z3="0.17065"
                           zFract="0.02062354"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38059"
                           xFract="0.83498077"
                           y3="1.6612"
                           yFract="0.18793485"
                           z3="1.45732"
                           zFract="0.17612125"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84159"
                           xFract="0.66087065"
                           y3="0.26224"
                           yFract="0.02966773"
                           z3="2.77179"
                           zFract="0.33497868"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22252"
                           xFract="0.817098"
                           y3="1.54984"
                           yFract="0.17533647"
                           z3="4.22059"
                           zFract="0.51007026"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.67034"
                           xFract="0.6414968"
                           y3="0.01857"
                           yFract="0.00210086"
                           z3="5.48822"
                           zFract="0.66326694"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51014"
                           xFract="0.84963702"
                           y3="1.53391"
                           yFract="0.17353428"
                           z3="6.79731"
                           zFract="0.82147418"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77444"
                           xFract="0.65327384"
                           y3="3.21185"
                           yFract="0.36336295"
                           z3="8.06514"
                           zFract="0.97469503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48864"
                           xFract="0.84720468"
                           y3="4.21188"
                           yFract="0.47649833"
                           z3="1.16396"
                           zFract="0.14066786"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94514"
                           xFract="0.67258547"
                           y3="3.01827"
                           yFract="0.34146287"
                           z3="3.02891"
                           zFract="0.36605236"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39765"
                           xFract="0.8369108"
                           y3="4.32429"
                           yFract="0.4892155"
                           z3="4.46254"
                           zFract="0.53931061"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78068"
                           xFract="0.65397978"
                           y3="2.9365"
                           yFract="0.33221206"
                           z3="5.44827"
                           zFract="0.65843887"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6223"
                           xFract="0.8623259"
                           y3="4.09966"
                           yFract="0.46380266"
                           z3="6.84164"
                           zFract="0.82683158"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03426"
                           xFract="0.68266779"
                           y3="5.71343"
                           yFract="0.64637166"
                           z3="8.05356"
                           zFract="0.97329555"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29774"
                           xFract="0.82560779"
                           y3="7.36437"
                           yFract="0.83314577"
                           z3="1.4338"
                           zFract="0.17327879"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.22724"
                           xFract="0.7045"
                           y3="5.6096"
                           yFract="0.63462516"
                           z3="2.73025"
                           zFract="0.32995845"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3753"
                           xFract="0.8343823"
                           y3="7.61117"
                           yFract="0.86106674"
                           z3="4.05786"
                           zFract="0.49040388"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.2875"
                           xFract="0.71131733"
                           y3="6.02985"
                           yFract="0.68216888"
                           z3="5.63063"
                           zFract="0.68047759"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35646"
                           xFract="0.8322509"
                           y3="7.7022"
                           yFract="0.87136515"
                           z3="6.99786"
                           zFract="0.84571121"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;;s14s16s19;s4;s16s18;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03575"
                           xFract="0.00404447"
                           y3="0.23686"
                           yFract="0.02679644"
                           z3="0.11449"
                           zFract="0.01383644"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44279"
                           xFract="0.16322569"
                           y3="1.58626"
                           yFract="0.17945674"
                           z3="1.52932"
                           zFract="0.18482266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00092"
                           xFract="0.00010408"
                           y3="0.13472"
                           yFract="0.01524114"
                           z3="2.72451"
                           zFract="0.32926476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84674"
                           xFract="0.20892536"
                           y3="1.22783"
                           yFract="0.13890684"
                           z3="4.02774"
                           zFract="0.48676379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08985"
                           xFract="0.01016491"
                           y3="0.11163"
                           yFract="0.01262892"
                           z3="5.25956"
                           zFract="0.63563273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78936"
                           xFract="0.20243384"
                           y3="1.25155"
                           yFract="0.14159033"
                           z3="6.73397"
                           zFract="0.81381936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.36289"
                           xFract="0.04105446"
                           y3="2.66954"
                           yFract="0.30201035"
                           z3="8.21084"
                           zFract="0.99230328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28752"
                           xFract="0.14565969"
                           y3="4.56527"
                           yFract="0.51647804"
                           z3="1.56261"
                           zFract="0.18884585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7652"
                           xFract="0.99162444"
                           y3="3.00395"
                           yFract="0.33984282"
                           z3="2.90934"
                           zFract="0.35160198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26038"
                           xFract="0.14258929"
                           y3="4.56655"
                           yFract="0.51662285"
                           z3="4.2286"
                           zFract="0.51103829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.25473"
                           xFract="0.02881811"
                           y3="2.57474"
                           yFract="0.29128544"
                           z3="5.27403"
                           zFract="0.63738147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38201"
                           xFract="0.15634953"
                           y3="4.49507"
                           yFract="0.50853618"
                           z3="6.84995"
                           zFract="0.82783587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76222"
                           xFract="0.99128731"
                           y3="5.79658"
                           yFract="0.65577858"
                           z3="8.17978"
                           zFract="0.9885496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22766"
                           xFract="0.13888761"
                           y3="7.21686"
                           yFract="0.81645767"
                           z3="1.49774"
                           zFract="0.18100612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63012"
                           xFract="0.97634258"
                           y3="5.84727"
                           yFract="0.66151324"
                           z3="2.88294"
                           zFract="0.34841147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32535"
                           xFract="0.14993947"
                           y3="7.1757"
                           yFract="0.81180116"
                           z3="3.9894"
                           zFract="0.4821303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.63209"
                           xFract="0.97656545"
                           y3="6.23542"
                           yFract="0.70542542"
                           z3="5.52877"
                           zFract="0.66816752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4438"
                           xFract="0.16333995"
                           y3="7.41199"
                           yFract="0.83853311"
                           z3="6.90321"
                           zFract="0.83427249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9382"
                           xFract="0.33240439"
                           y3="8.62622"
                           yFract="0.97590136"
                           z3="0.12922"
                           zFract="0.0156166"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.1548"
                           xFract="0.47004076"
                           y3="1.55378"
                           yFract="0.17578221"
                           z3="1.37388"
                           zFract="0.16603729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1144"
                           xFract="0.35233824"
                           y3="8.45096"
                           yFract="0.95607385"
                           z3="2.72509"
                           zFract="0.32933485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23854"
                           xFract="0.47951443"
                           y3="1.55336"
                           yFract="0.17573469"
                           z3="4.08636"
                           zFract="0.49384819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18806"
                           xFract="0.36067154"
                           y3="8.37738"
                           yFract="0.9477496"
                           z3="5.41376"
                           zFract="0.65426824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.08139"
                           xFract="0.46173574"
                           y3="1.51652"
                           yFract="0.17156691"
                           z3="6.82686"
                           zFract="0.82504538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76579"
                           xFract="0.3128993"
                           y3="3.0579"
                           yFract="0.34594629"
                           z3="8.13233"
                           zFract="0.98281513"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45152"
                           xFract="0.50360928"
                           y3="4.29328"
                           yFract="0.48570727"
                           z3="1.39503"
                           zFract="0.16859333"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84348"
                           xFract="0.32168853"
                           y3="3.12278"
                           yFract="0.35328629"
                           z3="2.63878"
                           zFract="0.31890404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48808"
                           xFract="0.50774538"
                           y3="4.39335"
                           yFract="0.49702839"
                           z3="4.3366"
                           zFract="0.5240904"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77865"
                           xFract="0.31435418"
                           y3="3.19334"
                           yFract="0.36126888"
                           z3="5.51683"
                           zFract="0.66672454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28374"
                           xFract="0.48462799"
                           y3="4.91033"
                           yFract="0.55551536"
                           z3="6.71656"
                           zFract="0.81171531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68756"
                           xFract="0.30404899"
                           y3="5.50997"
                           yFract="0.62335382"
                           z3="0.21119"
                           zFract="0.02552291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.78565"
                           xFract="0.54141007"
                           y3="7.25144"
                           yFract="0.82036978"
                           z3="1.4082"
                           zFract="0.17018496"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88292"
                           xFract="0.32615045"
                           y3="5.82283"
                           yFract="0.6587483"
                           z3="3.04341"
                           zFract="0.36780472"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.83292"
                           xFract="0.54675782"
                           y3="7.23181"
                           yFract="0.81814899"
                           z3="4.06281"
                           zFract="0.4910021"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81254"
                           xFract="0.31818822"
                           y3="6.0791"
                           yFract="0.68774063"
                           z3="5.36811"
                           zFract="0.64875131"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4245"
                           xFract="0.50055245"
                           y3="7.3556"
                           yFract="0.8321536"
                           z3="7.00985"
                           zFract="0.84716024"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7334"
                           xFract="0.6486309"
                           y3="0.10064"
                           yFract="0.0113856"
                           z3="0.16446"
                           zFract="0.01987546"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37724"
                           xFract="0.83460178"
                           y3="1.66653"
                           yFract="0.18853784"
                           z3="1.45962"
                           zFract="0.17639921"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83879"
                           xFract="0.66055388"
                           y3="0.25135"
                           yFract="0.02843572"
                           z3="2.75137"
                           zFract="0.33251086"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2362"
                           xFract="0.81864564"
                           y3="1.57005"
                           yFract="0.17762287"
                           z3="4.21434"
                           zFract="0.50931493"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.66832"
                           xFract="0.64126827"
                           y3="0.0215"
                           yFract="0.00243234"
                           z3="5.47945"
                           zFract="0.66220706"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50664"
                           xFract="0.84924106"
                           y3="1.54392"
                           yFract="0.17466673"
                           z3="6.7795"
                           zFract="0.81932179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78134"
                           xFract="0.65405445"
                           y3="3.21034"
                           yFract="0.36319213"
                           z3="8.06624"
                           zFract="0.97482796"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49302"
                           xFract="0.8477002"
                           y3="4.21695"
                           yFract="0.47707191"
                           z3="1.16143"
                           zFract="0.14036211"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94748"
                           xFract="0.6728502"
                           y3="3.02621"
                           yFract="0.34236113"
                           z3="3.03543"
                           zFract="0.36684032"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39279"
                           xFract="0.83636098"
                           y3="4.31601"
                           yFract="0.48827876"
                           z3="4.46918"
                           zFract="0.54011307"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76125"
                           xFract="0.65178163"
                           y3="2.92904"
                           yFract="0.3313681"
                           z3="5.44428"
                           zFract="0.65795667"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62175"
                           xFract="0.86226368"
                           y3="4.08957"
                           yFract="0.46266116"
                           z3="6.84034"
                           zFract="0.82667448"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03916"
                           xFract="0.68322214"
                           y3="5.71709"
                           yFract="0.64678572"
                           z3="8.0525"
                           zFract="0.97316745"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29237"
                           xFract="0.82500027"
                           y3="7.37504"
                           yFract="0.83435289"
                           z3="1.42382"
                           zFract="0.17207268"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2257"
                           xFract="0.70432578"
                           y3="5.60641"
                           yFract="0.63426427"
                           z3="2.72671"
                           zFract="0.32953063"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3779"
                           xFract="0.83467645"
                           y3="7.61148"
                           yFract="0.86110181"
                           z3="4.0704"
                           zFract="0.49191938"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.28399"
                           xFract="0.71092024"
                           y3="6.03675"
                           yFract="0.68294949"
                           z3="5.62379"
                           zFract="0.67965096"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37023"
                           xFract="0.83380872"
                           y3="7.70382"
                           yFract="0.87154842"
                           z3="6.9850"
                           zFract="0.84415705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s2s3;s3s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s15;;s14;;s14s16s19;s4;s16s18;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s9s37;s20s22s37s38;s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03314"
                           xFract="0.00374919"
                           y3="0.23263"
                           yFract="0.02631789"
                           z3="0.13014"
                           zFract="0.01572779"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43485"
                           xFract="0.16232742"
                           y3="1.57186"
                           yFract="0.17782764"
                           z3="1.52543"
                           zFract="0.18435254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82853"
                           xFract="0.99878909"
                           y3="0.13156"
                           yFract="0.01488364"
                           z3="2.73886"
                           zFract="0.33099899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83747"
                           xFract="0.20787662"
                           y3="1.21058"
                           yFract="0.13695531"
                           z3="4.02821"
                           zFract="0.48682059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08967"
                           xFract="0.01014454"
                           y3="0.09076"
                           yFract="0.01026786"
                           z3="5.26003"
                           zFract="0.63568953"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78721"
                           xFract="0.20219061"
                           y3="1.25389"
                           yFract="0.14185506"
                           z3="6.73818"
                           zFract="0.81432815"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3629"
                           xFract="0.0410556"
                           y3="2.65942"
                           yFract="0.30086545"
                           z3="8.21446"
                           zFract="0.99274077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27729"
                           xFract="0.14450235"
                           y3="4.55359"
                           yFract="0.51515666"
                           z3="1.56736"
                           zFract="0.1894199"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76951"
                           xFract="0.99211204"
                           y3="3.01045"
                           yFract="0.34057817"
                           z3="2.90305"
                           zFract="0.35084182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25191"
                           xFract="0.14163106"
                           y3="4.56094"
                           yFract="0.51598818"
                           z3="4.22907"
                           zFract="0.5110951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26613"
                           xFract="0.03010781"
                           y3="2.57421"
                           yFract="0.29122548"
                           z3="5.27355"
                           zFract="0.63732346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39015"
                           xFract="0.15727042"
                           y3="4.48687"
                           yFract="0.50760849"
                           z3="6.84609"
                           zFract="0.82736938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76522"
                           xFract="0.99162671"
                           y3="5.79275"
                           yFract="0.65534529"
                           z3="8.17559"
                           zFract="0.98804322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23131"
                           xFract="0.13930054"
                           y3="7.20998"
                           yFract="0.81567932"
                           z3="1.49502"
                           zFract="0.1806774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63634"
                           xFract="0.97704626"
                           y3="5.86384"
                           yFract="0.66338784"
                           z3="2.89511"
                           zFract="0.34988225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31835"
                           xFract="0.14914755"
                           y3="7.17626"
                           yFract="0.81186451"
                           z3="3.97959"
                           zFract="0.48094473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.65536"
                           xFract="0.97919803"
                           y3="6.23222"
                           yFract="0.7050634"
                           z3="5.54845"
                           zFract="0.67054591"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43732"
                           xFract="0.16260686"
                           y3="7.41178"
                           yFract="0.83850936"
                           z3="6.91745"
                           zFract="0.83599344"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93859"
                           xFract="0.33244851"
                           y3="8.62955"
                           yFract="0.97627809"
                           z3="0.1216"
                           zFract="0.0146957"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.16198"
                           xFract="0.47085304"
                           y3="1.54313"
                           yFract="0.17457735"
                           z3="1.37296"
                           zFract="0.16592611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11743"
                           xFract="0.35268103"
                           y3="8.45901"
                           yFract="0.95698456"
                           z3="2.72825"
                           zFract="0.32971674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23613"
                           xFract="0.47924178"
                           y3="1.54844"
                           yFract="0.17517809"
                           z3="4.0800"
                           zFract="0.49307956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18223"
                           xFract="0.36001199"
                           y3="8.38293"
                           yFract="0.94837748"
                           z3="5.41121"
                           zFract="0.65396006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.09209"
                           xFract="0.46294625"
                           y3="1.52198"
                           yFract="0.17218461"
                           z3="6.83192"
                           zFract="0.82565689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76928"
                           xFract="0.31329413"
                           y3="3.07181"
                           yFract="0.34751995"
                           z3="8.15234"
                           zFract="0.98523339"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45516"
                           xFract="0.50402108"
                           y3="4.29853"
                           yFract="0.48630122"
                           z3="1.4038"
                           zFract="0.16965321"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85857"
                           xFract="0.32339569"
                           y3="3.1036"
                           yFract="0.35111642"
                           z3="2.64262"
                           zFract="0.31936812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49143"
                           xFract="0.50812438"
                           y3="4.41019"
                           yFract="0.49893353"
                           z3="4.33386"
                           zFract="0.52375926"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76359"
                           xFract="0.31265041"
                           y3="3.18856"
                           yFract="0.36072811"
                           z3="5.51638"
                           zFract="0.66667016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28336"
                           xFract="0.484585"
                           y3="4.90473"
                           yFract="0.55488182"
                           z3="6.6942"
                           zFract="0.80901304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69842"
                           xFract="0.3052776"
                           y3="5.51444"
                           yFract="0.62385952"
                           z3="0.20754"
                           zFract="0.0250818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79027"
                           xFract="0.54193274"
                           y3="7.25851"
                           yFract="0.82116962"
                           z3="1.41824"
                           zFract="0.17139832"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87003"
                           xFract="0.32469218"
                           y3="5.83764"
                           yFract="0.66042378"
                           z3="3.04462"
                           zFract="0.36795096"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.82607"
                           xFract="0.54598286"
                           y3="7.23276"
                           yFract="0.81825647"
                           z3="4.05997"
                           zFract="0.49065888"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8082"
                           xFract="0.31769723"
                           y3="6.09237"
                           yFract="0.68924189"
                           z3="5.3759"
                           zFract="0.64969275"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42122"
                           xFract="0.50018138"
                           y3="7.36892"
                           yFract="0.83366052"
                           z3="7.01469"
                           zFract="0.84774517"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72954"
                           xFract="0.64819421"
                           y3="0.08668"
                           yFract="0.00980628"
                           z3="0.15702"
                           zFract="0.01897631"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3732"
                           xFract="0.83414473"
                           y3="1.67197"
                           yFract="0.18915328"
                           z3="1.46103"
                           zFract="0.17656962"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83574"
                           xFract="0.66020883"
                           y3="0.23998"
                           yFract="0.02714941"
                           z3="2.73027"
                           zFract="0.32996087"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25078"
                           xFract="0.82029511"
                           y3="1.58892"
                           yFract="0.17975767"
                           z3="4.20808"
                           zFract="0.50855839"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.66727"
                           xFract="0.64114948"
                           y3="0.02562"
                           yFract="0.00289844"
                           z3="5.4715"
                           zFract="0.66124628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50187"
                           xFract="0.84870142"
                           y3="1.55355"
                           yFract="0.17575619"
                           z3="6.76199"
                           zFract="0.81720566"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78767"
                           xFract="0.65477057"
                           y3="3.20697"
                           yFract="0.36281087"
                           z3="8.06694"
                           zFract="0.97491256"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49749"
                           xFract="0.8482059"
                           y3="4.22175"
                           yFract="0.47761494"
                           z3="1.1594"
                           zFract="0.14011678"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94909"
                           xFract="0.67303234"
                           y3="3.03458"
                           yFract="0.34330805"
                           z3="3.03938"
                           zFract="0.36731769"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38899"
                           xFract="0.83593108"
                           y3="4.30766"
                           yFract="0.48733411"
                           z3="4.47507"
                           zFract="0.54082489"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74145"
                           xFract="0.64954161"
                           y3="2.92042"
                           yFract="0.3303929"
                           z3="5.44321"
                           zFract="0.65782736"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62154"
                           xFract="0.86223992"
                           y3="4.07963"
                           yFract="0.46153663"
                           z3="6.83885"
                           zFract="0.8264944"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04483"
                           xFract="0.6838636"
                           y3="5.72142"
                           yFract="0.64727558"
                           z3="8.05263"
                           zFract="0.97318316"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28746"
                           xFract="0.82444479"
                           y3="7.38635"
                           yFract="0.83563241"
                           z3="1.41307"
                           zFract="0.17077351"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2229"
                           xFract="0.70400901"
                           y3="5.60318"
                           yFract="0.63389886"
                           z3="2.72332"
                           zFract="0.32912094"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37944"
                           xFract="0.83485067"
                           y3="7.61177"
                           yFract="0.86113462"
                           z3="4.08251"
                           zFract="0.4933829"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.2787"
                           xFract="0.71032177"
                           y3="6.04348"
                           yFract="0.68371087"
                           z3="5.6170"
                           zFract="0.67883037"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38425"
                           xFract="0.83539483"
                           y3="7.70585"
                           yFract="0.87177808"
                           z3="6.97243"
                           zFract="0.84263793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s13s15;;s14;;s14s16s19;s4;s16s18s21;s6;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40;s30;s9s15s38;s22s26s28s38s40;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34s50s51;s17s30s34s36s46s48s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03052"
                           xFract="0.00345279"
                           y3="0.22711"
                           yFract="0.0256934"
                           z3="0.14559"
                           zFract="0.01759496"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42884"
                           xFract="0.1616475"
                           y3="1.55598"
                           yFract="0.1760311"
                           z3="1.52244"
                           zFract="0.18399119"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81646"
                           xFract="0.99742359"
                           y3="0.12833"
                           yFract="0.01451823"
                           z3="2.75335"
                           zFract="0.33275015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8279"
                           xFract="0.20679395"
                           y3="1.19358"
                           yFract="0.13503207"
                           z3="4.02863"
                           zFract="0.48687135"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08972"
                           xFract="0.0101502"
                           y3="0.06922"
                           yFract="0.007831"
                           z3="5.26191"
                           zFract="0.63591674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78377"
                           xFract="0.20180143"
                           y3="1.25557"
                           yFract="0.14204512"
                           z3="6.74242"
                           zFract="0.81484057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3612"
                           xFract="0.04086327"
                           y3="2.65087"
                           yFract="0.29989818"
                           z3="8.21693"
                           zFract="0.99303928"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26572"
                           xFract="0.14319341"
                           y3="4.54039"
                           yFract="0.51366332"
                           z3="1.57267"
                           zFract="0.19006163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77429"
                           xFract="0.99265281"
                           y3="3.0167"
                           yFract="0.34128525"
                           z3="2.89634"
                           zFract="0.3500309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24329"
                           xFract="0.14065586"
                           y3="4.55487"
                           yFract="0.51530147"
                           z3="4.22994"
                           zFract="0.51120024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27823"
                           xFract="0.03147671"
                           y3="2.57474"
                           yFract="0.29128544"
                           z3="5.27431"
                           zFract="0.63741531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39717"
                           xFract="0.15806461"
                           y3="4.47909"
                           yFract="0.50672833"
                           z3="6.84104"
                           zFract="0.82675907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76788"
                           xFract="0.99192764"
                           y3="5.79031"
                           yFract="0.65506924"
                           z3="8.17138"
                           zFract="0.98753443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23559"
                           xFract="0.13978474"
                           y3="7.20342"
                           yFract="0.81493718"
                           z3="1.49136"
                           zFract="0.18023508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64119"
                           xFract="0.97759495"
                           y3="5.88003"
                           yFract="0.66521944"
                           z3="2.90669"
                           zFract="0.35128172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31087"
                           xFract="0.14830132"
                           y3="7.17976"
                           yFract="0.81226047"
                           z3="3.97024"
                           zFract="0.47981476"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.67972"
                           xFract="0.98195392"
                           y3="6.22757"
                           yFract="0.70453733"
                           z3="5.5691"
                           zFract="0.67304152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43043"
                           xFract="0.16182738"
                           y3="7.41172"
                           yFract="0.83850257"
                           z3="6.9325"
                           zFract="0.83781227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93878"
                           xFract="0.33247"
                           y3="8.6332"
                           yFract="0.97669102"
                           z3="0.11462"
                           zFract="0.01385215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.16978"
                           xFract="0.47173547"
                           y3="1.53269"
                           yFract="0.17339626"
                           z3="1.37189"
                           zFract="0.16579679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12033"
                           xFract="0.35300912"
                           y3="8.46745"
                           yFract="0.9579394"
                           z3="2.73114"
                           zFract="0.33006601"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23359"
                           xFract="0.47895443"
                           y3="1.54341"
                           yFract="0.17460903"
                           z3="4.07368"
                           zFract="0.49231577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17513"
                           xFract="0.35920875"
                           y3="8.39086"
                           yFract="0.94927462"
                           z3="5.40765"
                           zFract="0.65352983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.10482"
                           xFract="0.46438642"
                           y3="1.52715"
                           yFract="0.17276951"
                           z3="6.83724"
                           zFract="0.82629983"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77389"
                           xFract="0.31381567"
                           y3="3.08582"
                           yFract="0.34910493"
                           z3="8.17348"
                           zFract="0.98778822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45927"
                           xFract="0.50448605"
                           y3="4.30485"
                           yFract="0.48701621"
                           z3="1.41294"
                           zFract="0.1707578"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87377"
                           xFract="0.32511529"
                           y3="3.08456"
                           yFract="0.34896238"
                           z3="2.64819"
                           zFract="0.32004127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49396"
                           xFract="0.5084106"
                           y3="4.42919"
                           yFract="0.50108304"
                           z3="4.32949"
                           zFract="0.52323114"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74929"
                           xFract="0.31103263"
                           y3="3.18275"
                           yFract="0.36007081"
                           z3="5.51528"
                           zFract="0.66653722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28328"
                           xFract="0.48457595"
                           y3="4.89729"
                           yFract="0.55404012"
                           z3="6.67234"
                           zFract="0.8063712"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71141"
                           xFract="0.30674719"
                           y3="5.5220"
                           yFract="0.6247148"
                           z3="0.20311"
                           zFract="0.02454642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79373"
                           xFract="0.54232417"
                           y3="7.26392"
                           yFract="0.82178166"
                           z3="1.42867"
                           zFract="0.17265882"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85912"
                           xFract="0.32345791"
                           y3="5.85208"
                           yFract="0.66205741"
                           z3="3.0431"
                           zFract="0.36776726"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81849"
                           xFract="0.54512532"
                           y3="7.23234"
                           yFract="0.81820895"
                           z3="4.05621"
                           zFract="0.49020447"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80417"
                           xFract="0.31724131"
                           y3="6.10467"
                           yFract="0.69063341"
                           z3="5.38491"
                           zFract="0.65078163"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41882"
                           xFract="0.49990986"
                           y3="7.3812"
                           yFract="0.83504978"
                           z3="7.02041"
                           zFract="0.84843645"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72647"
                           xFract="0.6478469"
                           y3="0.07401"
                           yFract="0.0083729"
                           z3="0.14823"
                           zFract="0.01791402"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36846"
                           xFract="0.83360848"
                           y3="1.6775"
                           yFract="0.1897789"
                           z3="1.46154"
                           zFract="0.17663125"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83257"
                           xFract="0.6598502"
                           y3="0.22829"
                           yFract="0.0258269"
                           z3="2.70878"
                           zFract="0.32736374"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26614"
                           xFract="0.82203282"
                           y3="1.60625"
                           yFract="0.18171825"
                           z3="4.20179"
                           zFract="0.50779823"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.66719"
                           xFract="0.64114043"
                           y3="0.03094"
                           yFract="0.0035003"
                           z3="5.46436"
                           zFract="0.66038339"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49587"
                           xFract="0.84802263"
                           y3="1.56265"
                           yFract="0.17678569"
                           z3="6.74489"
                           zFract="0.81513907"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79336"
                           xFract="0.6554143"
                           y3="3.20179"
                           yFract="0.36222485"
                           z3="8.0673"
                           zFract="0.97495607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50205"
                           xFract="0.84872178"
                           y3="4.22629"
                           yFract="0.47812856"
                           z3="1.15791"
                           zFract="0.13993671"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94988"
                           xFract="0.67312171"
                           y3="3.04333"
                           yFract="0.34429795"
                           z3="3.0407"
                           zFract="0.36747721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38628"
                           xFract="0.83562449"
                           y3="4.29936"
                           yFract="0.48639512"
                           z3="4.48023"
                           zFract="0.54144849"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72131"
                           xFract="0.64726314"
                           y3="2.91066"
                           yFract="0.32928873"
                           z3="5.44505"
                           zFract="0.65804972"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6217"
                           xFract="0.86225802"
                           y3="4.06991"
                           yFract="0.46043698"
                           z3="6.83718"
                           zFract="0.82629258"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05115"
                           xFract="0.68457859"
                           y3="5.72639"
                           yFract="0.64783785"
                           z3="8.05387"
                           zFract="0.97333301"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28308"
                           xFract="0.82394927"
                           y3="7.39814"
                           yFract="0.83696624"
                           z3="1.40165"
                           zFract="0.16939337"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21897"
                           xFract="0.7035644"
                           y3="5.6000"
                           yFract="0.6335391"
                           z3="2.72011"
                           zFract="0.328733"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3798"
                           xFract="0.8348914"
                           y3="7.61193"
                           yFract="0.86115272"
                           z3="4.09416"
                           zFract="0.49479084"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.27178"
                           xFract="0.7095389"
                           y3="6.0500"
                           yFract="0.68444849"
                           z3="5.6103"
                           zFract="0.67802066"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39844"
                           xFract="0.83700018"
                           y3="7.70832"
                           yFract="0.87205751"
                           z3="6.96022"
                           zFract="0.84116231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s13s15;;s14;;s14s16s19;s4;s16s18s21;s6;s6s7s12s24;;s2s4s8s20s22s26;;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40;s24s30;s9s15s38;s22s26s28s38s40;s9s15s17s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34;s17s30s34s36s46s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0278"
                           xFract="0.00314507"
                           y3="0.22029"
                           yFract="0.02492184"
                           z3="0.1607"
                           zFract="0.01942105"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42489"
                           xFract="0.16120063"
                           y3="1.53868"
                           yFract="0.17407392"
                           z3="1.5205"
                           zFract="0.18375673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80398"
                           xFract="0.9960117"
                           y3="0.12505"
                           yFract="0.01414715"
                           z3="2.76778"
                           zFract="0.33449406"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81807"
                           xFract="0.20568186"
                           y3="1.17693"
                           yFract="0.13314842"
                           z3="4.02901"
                           zFract="0.48691728"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09004"
                           xFract="0.0101864"
                           y3="0.04727"
                           yFract="0.00534775"
                           z3="5.26531"
                           zFract="0.63632764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77917"
                           xFract="0.20128103"
                           y3="1.25659"
                           yFract="0.14216052"
                           z3="6.74672"
                           zFract="0.81536023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.35778"
                           xFract="0.04047636"
                           y3="2.64397"
                           yFract="0.29911756"
                           z3="8.21816"
                           zFract="0.99318793"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25317"
                           xFract="0.14177361"
                           y3="4.52592"
                           yFract="0.5120263"
                           z3="1.5783"
                           zFract="0.19074203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7795"
                           xFract="0.99324223"
                           y3="3.0226"
                           yFract="0.34195273"
                           z3="2.88926"
                           zFract="0.34917526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.23465"
                           xFract="0.1396784"
                           y3="4.54847"
                           yFract="0.51457742"
                           z3="4.23118"
                           zFract="0.51135009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.29099"
                           xFract="0.03292028"
                           y3="2.57624"
                           yFract="0.29145514"
                           z3="5.27629"
                           zFract="0.6376546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40298"
                           xFract="0.15872191"
                           y3="4.47181"
                           yFract="0.50590473"
                           z3="6.83499"
                           zFract="0.82602791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77023"
                           xFract="0.9921935"
                           y3="5.78924"
                           yFract="0.65494819"
                           z3="8.16718"
                           zFract="0.98702685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24051"
                           xFract="0.14034135"
                           y3="7.19727"
                           yFract="0.81424142"
                           z3="1.48674"
                           zFract="0.17967674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64443"
                           xFract="0.97796149"
                           y3="5.89566"
                           yFract="0.6669877"
                           z3="2.91749"
                           zFract="0.35258693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30307"
                           xFract="0.14741889"
                           y3="7.18634"
                           yFract="0.81300488"
                           z3="3.96157"
                           zFract="0.47876696"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.70488"
                           xFract="0.98480032"
                           y3="6.22139"
                           yFract="0.70383818"
                           z3="5.59049"
                           zFract="0.67562656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42325"
                           xFract="0.16101509"
                           y3="7.41188"
                           yFract="0.83852067"
                           z3="6.9484"
                           zFract="0.83973383"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93874"
                           xFract="0.33246548"
                           y3="8.63719"
                           yFract="0.97714242"
                           z3="0.10838"
                           zFract="0.01309803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.17821"
                           xFract="0.47268918"
                           y3="1.52253"
                           yFract="0.17224684"
                           z3="1.37062"
                           zFract="0.16564331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12306"
                           xFract="0.35331797"
                           y3="8.47622"
                           yFract="0.95893156"
                           z3="2.73368"
                           zFract="0.33037298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23095"
                           xFract="0.47865576"
                           y3="1.53824"
                           yFract="0.17402414"
                           z3="4.06742"
                           zFract="0.49155923"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16683"
                           xFract="0.35826975"
                           y3="8.40115"
                           yFract="0.95043875"
                           z3="5.40318"
                           zFract="0.65298962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.11935"
                           xFract="0.46603023"
                           y3="1.53204"
                           yFract="0.17332272"
                           z3="6.84286"
                           zFract="0.82697902"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77958"
                           xFract="0.31445939"
                           y3="3.09975"
                           yFract="0.35068086"
                           z3="8.19564"
                           zFract="0.99046632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46384"
                           xFract="0.50500306"
                           y3="4.31222"
                           yFract="0.48784999"
                           z3="1.4224"
                           zFract="0.17190107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88891"
                           xFract="0.32682811"
                           y3="3.06576"
                           yFract="0.3468355"
                           z3="2.65542"
                           zFract="0.32091503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49562"
                           xFract="0.5085984"
                           y3="4.45024"
                           yFract="0.50346447"
                           z3="4.32345"
                           zFract="0.52250119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73602"
                           xFract="0.30953136"
                           y3="3.17586"
                           yFract="0.35929133"
                           z3="5.51341"
                           zFract="0.66631122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2836"
                           xFract="0.48461216"
                           y3="4.88809"
                           yFract="0.55299931"
                           z3="6.65124"
                           zFract="0.8038212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72631"
                           xFract="0.30843285"
                           y3="5.5325"
                           yFract="0.62590269"
                           z3="0.19807"
                           zFract="0.02393732"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79591"
                           xFract="0.5425708"
                           y3="7.26752"
                           yFract="0.82218894"
                           z3="1.4394"
                           zFract="0.17395557"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85024"
                           xFract="0.3224533"
                           y3="5.86597"
                           yFract="0.66362881"
                           z3="3.03886"
                           zFract="0.36725484"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81022"
                           xFract="0.54418972"
                           y3="7.2306"
                           yFract="0.8180121"
                           z3="4.05157"
                           zFract="0.48964372"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80035"
                           xFract="0.31680914"
                           y3="6.11595"
                           yFract="0.69190954"
                           z3="5.39501"
                           zFract="0.65200225"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41726"
                           xFract="0.49973338"
                           y3="7.39229"
                           yFract="0.83630441"
                           z3="7.02689"
                           zFract="0.84921957"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72427"
                           xFract="0.64759801"
                           y3="0.06277"
                           yFract="0.00710129"
                           z3="0.13803"
                           zFract="0.01668132"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36303"
                           xFract="0.83299417"
                           y3="1.6831"
                           yFract="0.19041244"
                           z3="1.46115"
                           zFract="0.17658412"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82945"
                           xFract="0.65949723"
                           y3="0.21643"
                           yFract="0.02448515"
                           z3="2.68718"
                           zFract="0.32475332"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28208"
                           xFract="0.82383614"
                           y3="1.6219"
                           yFract="0.18348876"
                           z3="4.19546"
                           zFract="0.50703323"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.66811"
                           xFract="0.64124452"
                           y3="0.03745"
                           yFract="0.00423679"
                           z3="5.45804"
                           zFract="0.6596196"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4887"
                           xFract="0.84721147"
                           y3="1.57111"
                           yFract="0.17774279"
                           z3="6.7283"
                           zFract="0.81313412"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79831"
                           xFract="0.6559743"
                           y3="3.19486"
                           yFract="0.36144084"
                           z3="8.06737"
                           zFract="0.97496453"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50666"
                           xFract="0.84924332"
                           y3="4.23055"
                           yFract="0.4786105"
                           z3="1.15697"
                           zFract="0.1398231"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94978"
                           xFract="0.6731104"
                           y3="3.05242"
                           yFract="0.34532632"
                           z3="3.03936"
                           zFract="0.36731527"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38465"
                           xFract="0.83544009"
                           y3="4.29121"
                           yFract="0.48547309"
                           z3="4.48468"
                           zFract="0.54198629"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7009"
                           xFract="0.64495411"
                           y3="2.89987"
                           yFract="0.32806804"
                           z3="5.44966"
                           zFract="0.65860686"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62223"
                           xFract="0.86231798"
                           y3="4.06052"
                           yFract="0.45937467"
                           z3="6.83537"
                           zFract="0.82607384"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05799"
                           xFract="0.68535241"
                           y3="5.73195"
                           yFract="0.64846686"
                           z3="8.0561"
                           zFract="0.97360252"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27933"
                           xFract="0.82352503"
                           y3="7.41028"
                           yFract="0.83833966"
                           z3="1.38963"
                           zFract="0.16794072"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21404"
                           xFract="0.70300666"
                           y3="5.59695"
                           yFract="0.63319404"
                           z3="2.7171"
                           zFract="0.32836924"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37887"
                           xFract="0.83478618"
                           y3="7.61186"
                           yFract="0.8611448"
                           z3="4.10533"
                           zFract="0.49614077"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.2634"
                           xFract="0.70859085"
                           y3="6.05627"
                           yFract="0.68515782"
                           z3="5.60374"
                           zFract="0.67722786"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4127"
                           xFract="0.83861344"
                           y3="7.71125"
                           yFract="0.87238899"
                           z3="6.94842"
                           zFract="0.83973625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s4;s5;s6;;;s8;s4s5s6s10;s7s10;;s8;;s10s14;s13;;s14;;s14s16s19;s4;s16s18s21;s6;s6s7s12s24;;s2s4s8s20s22s26;;s4s6s10s11s12s22s24s25s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40;s24s30;s9s15s38;s22s26s28s38s40;s9s15s17s40s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34;s17s30s34s36s46s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0249"
                           xFract="0.00281699"
                           y3="0.21221"
                           yFract="0.02400774"
                           z3="0.17531"
                           zFract="0.02118671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42313"
                           xFract="0.16100152"
                           y3="1.5201"
                           yFract="0.17197192"
                           z3="1.51972"
                           zFract="0.18366247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7911"
                           xFract="0.99455456"
                           y3="0.12176"
                           yFract="0.01377495"
                           z3="2.78198"
                           zFract="0.33621017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80801"
                           xFract="0.20454375"
                           y3="1.16074"
                           yFract="0.13131682"
                           z3="4.02935"
                           zFract="0.48695837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09067"
                           xFract="0.01025768"
                           y3="0.0252"
                           yFract="0.00285093"
                           z3="5.27033"
                           zFract="0.63693432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77353"
                           xFract="0.20064296"
                           y3="1.25694"
                           yFract="0.14220011"
                           z3="6.75113"
                           zFract="0.81589319"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.35268"
                           xFract="0.03989939"
                           y3="2.63877"
                           yFract="0.29852928"
                           z3="8.21817"
                           zFract="0.99318914"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24004"
                           xFract="0.14028818"
                           y3="4.51045"
                           yFract="0.51027615"
                           z3="1.58401"
                           zFract="0.1914321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78506"
                           xFract="0.99387124"
                           y3="3.02802"
                           yFract="0.3425659"
                           z3="2.88187"
                           zFract="0.34828216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22617"
                           xFract="0.13871904"
                           y3="4.5419"
                           yFract="0.51383415"
                           z3="4.23273"
                           zFract="0.51153742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.30432"
                           xFract="0.03442832"
                           y3="2.57864"
                           yFract="0.29172665"
                           z3="5.2795"
                           zFract="0.63804254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40757"
                           xFract="0.15924118"
                           y3="4.46511"
                           yFract="0.50514674"
                           z3="6.82813"
                           zFract="0.82519886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77225"
                           xFract="0.99242202"
                           y3="5.78947"
                           yFract="0.65497421"
                           z3="8.16301"
                           zFract="0.98652289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24603"
                           xFract="0.14096584"
                           y3="7.19158"
                           yFract="0.81359769"
                           z3="1.48115"
                           zFract="0.17900118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64583"
                           xFract="0.97811988"
                           y3="5.9105"
                           yFract="0.66866658"
                           z3="2.92733"
                           zFract="0.35377613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29516"
                           xFract="0.14652402"
                           y3="7.19609"
                           yFract="0.81410792"
                           z3="3.95378"
                           zFract="0.47782552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73055"
                           xFract="0.98770442"
                           y3="6.21362"
                           yFract="0.70295914"
                           z3="5.61239"
                           zFract="0.67827324"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41589"
                           xFract="0.16018244"
                           y3="7.41235"
                           yFract="0.83857384"
                           z3="6.96515"
                           zFract="0.84175812"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93846"
                           xFract="0.3324338"
                           y3="8.64154"
                           yFract="0.97763454"
                           z3="0.10297"
                           zFract="0.01244422"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.18723"
                           xFract="0.47370963"
                           y3="1.51273"
                           yFract="0.17113814"
                           z3="1.36909"
                           zFract="0.16545841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12558"
                           xFract="0.35360306"
                           y3="8.48528"
                           yFract="0.95995654"
                           z3="2.7358"
                           zFract="0.33062918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22826"
                           xFract="0.47835143"
                           y3="1.53289"
                           yFract="0.17341888"
                           z3="4.06122"
                           zFract="0.49080995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1574"
                           xFract="0.35720292"
                           y3="8.41374"
                           yFract="0.95186308"
                           z3="5.39791"
                           zFract="0.65235272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.13543"
                           xFract="0.46784939"
                           y3="1.53663"
                           yFract="0.173842"
                           z3="6.84882"
                           zFract="0.82769931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78632"
                           xFract="0.3152219"
                           y3="3.11343"
                           yFract="0.3522285"
                           z3="8.21871"
                           zFract="0.9932544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46883"
                           xFract="0.50556759"
                           y3="4.32058"
                           yFract="0.48879578"
                           z3="1.43211"
                           zFract="0.17307455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90382"
                           xFract="0.32851491"
                           y3="3.04734"
                           yFract="0.34475161"
                           z3="2.6642"
                           zFract="0.32197612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49644"
                           xFract="0.50869117"
                           y3="4.47319"
                           yFract="0.50606085"
                           z3="4.31574"
                           zFract="0.52156941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72405"
                           xFract="0.30817717"
                           y3="3.16782"
                           yFract="0.35838175"
                           z3="5.51068"
                           zFract="0.6659813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28441"
                           xFract="0.48470379"
                           y3="4.87722"
                           yFract="0.55176956"
                           z3="6.63117"
                           zFract="0.80139569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74285"
                           xFract="0.31030406"
                           y3="5.54579"
                           yFract="0.62740621"
                           z3="0.19261"
                           zFract="0.02327746"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79669"
                           xFract="0.54265904"
                           y3="7.26916"
                           yFract="0.82237447"
                           z3="1.45032"
                           zFract="0.17527528"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84342"
                           xFract="0.32168174"
                           y3="5.87915"
                           yFract="0.66511989"
                           z3="3.03195"
                           zFract="0.36641975"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.80128"
                           xFract="0.54317832"
                           y3="7.22758"
                           yFract="0.81767045"
                           z3="4.04613"
                           zFract="0.48898628"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79663"
                           xFract="0.31638829"
                           y3="6.1262"
                           yFract="0.69306914"
                           z3="5.40603"
                           zFract="0.65333405"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41654"
                           xFract="0.49965192"
                           y3="7.40205"
                           yFract="0.83740858"
                           z3="7.03393"
                           zFract="0.85007038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72301"
                           xFract="0.64745546"
                           y3="0.05307"
                           yFract="0.00600391"
                           z3="0.1264"
                           zFract="0.0152758"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35693"
                           xFract="0.83230407"
                           y3="1.68873"
                           yFract="0.19104937"
                           z3="1.45988"
                           zFract="0.17643064"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8265"
                           xFract="0.65916349"
                           y3="0.20458"
                           yFract="0.02314454"
                           z3="2.66577"
                           zFract="0.32216586"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29843"
                           xFract="0.82568585"
                           y3="1.63575"
                           yFract="0.18505564"
                           z3="4.18911"
                           zFract="0.50626582"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.6700"
                           xFract="0.64145833"
                           y3="0.04511"
                           yFract="0.00510338"
                           z3="5.45252"
                           zFract="0.65895249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48043"
                           xFract="0.84627587"
                           y3="1.57879"
                           yFract="0.17861164"
                           z3="6.71232"
                           zFract="0.8112029"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80247"
                           xFract="0.65644493"
                           y3="3.18627"
                           yFract="0.36046904"
                           z3="8.06723"
                           zFract="0.97494761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51128"
                           xFract="0.84976599"
                           y3="4.23453"
                           yFract="0.47906077"
                           z3="1.15657"
                           zFract="0.13977476"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94875"
                           xFract="0.67299387"
                           y3="3.06175"
                           yFract="0.34638184"
                           z3="3.03541"
                           zFract="0.3668379"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3841"
                           xFract="0.83537786"
                           y3="4.2833"
                           yFract="0.48457822"
                           z3="4.48843"
                           zFract="0.54243949"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6803"
                           xFract="0.64262359"
                           y3="2.88818"
                           yFract="0.32674553"
                           z3="5.45684"
                           zFract="0.65947458"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62316"
                           xFract="0.8624232"
                           y3="4.05156"
                           yFract="0.45836101"
                           z3="6.83344"
                           zFract="0.82584059"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06525"
                           xFract="0.68617375"
                           y3="5.73804"
                           yFract="0.64915583"
                           z3="8.05923"
                           zFract="0.97398079"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27629"
                           xFract="0.8231811"
                           y3="7.4226"
                           yFract="0.83973345"
                           z3="1.37713"
                           zFract="0.16643006"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20826"
                           xFract="0.70235275"
                           y3="5.59412"
                           yFract="0.63287388"
                           z3="2.71432"
                           zFract="0.32803326"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37657"
                           xFract="0.83452598"
                           y3="7.61144"
                           yFract="0.86109729"
                           z3="4.11599"
                           zFract="0.49742906"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.25374"
                           xFract="0.707498"
                           y3="6.06222"
                           yFract="0.68583096"
                           z3="5.5974"
                           zFract="0.67646165"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42692"
                           xFract="0.84022218"
                           y3="7.71462"
                           yFract="0.87277025"
                           z3="6.93709"
                           zFract="0.83836699"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s4;s5;s6;;;s8;s4s5s6s10;s7s10s11;;s8;;s10s14;s13;;s14;;s14s16s19;s4;s16s18s21;s6;s6s7s12s24;;s2s4s8s20s22s26;;s4s6s10s11s12s22s24s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40s41;s24s30s42;s9s15s38;s22s26s28s38s40;s9s15s17s40s45;s22s24s28s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34;s17s30s34s36s46s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02174"
                           xFract="0.00245949"
                           y3="0.20292"
                           yFract="0.02295674"
                           z3="0.18928"
                           zFract="0.02287502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42361"
                           xFract="0.16105582"
                           y3="1.50041"
                           yFract="0.16974436"
                           z3="1.52011"
                           zFract="0.1837096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77787"
                           xFract="0.99305783"
                           y3="0.11851"
                           yFract="0.01340727"
                           z3="2.79572"
                           zFract="0.33787069"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79773"
                           xFract="0.20338076"
                           y3="1.14517"
                           yFract="0.12955535"
                           z3="4.02963"
                           zFract="0.48699221"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09165"
                           xFract="0.01036855"
                           y3="0.00329"
                           yFract="0.0003722"
                           z3="5.27706"
                           zFract="0.63774766"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7670"
                           xFract="0.19990421"
                           y3="1.25665"
                           yFract="0.1421673"
                           z3="6.75569"
                           zFract="0.81644428"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.34599"
                           xFract="0.03914253"
                           y3="2.63525"
                           yFract="0.29813105"
                           z3="8.21699"
                           zFract="0.99304653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22673"
                           xFract="0.1387824"
                           y3="4.49432"
                           yFract="0.50845133"
                           z3="1.58955"
                           zFract="0.19210162"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79088"
                           xFract="0.99452967"
                           y3="3.03281"
                           yFract="0.3431078"
                           z3="2.87427"
                           zFract="0.34736368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21801"
                           xFract="0.13779588"
                           y3="4.53537"
                           yFract="0.51309539"
                           z3="4.23453"
                           zFract="0.51175495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.31807"
                           xFract="0.03598389"
                           y3="2.58184"
                           yFract="0.29208867"
                           z3="5.2839"
                           zFract="0.63857429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41092"
                           xFract="0.15962018"
                           y3="4.45908"
                           yFract="0.50446456"
                           z3="6.82072"
                           zFract="0.82430334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77395"
                           xFract="0.99261435"
                           y3="5.79096"
                           yFract="0.65514278"
                           z3="8.15893"
                           zFract="0.98602981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25214"
                           xFract="0.14165708"
                           y3="7.18641"
                           yFract="0.8130128"
                           z3="1.47463"
                           zFract="0.17821321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64522"
                           xFract="0.97805087"
                           y3="5.92437"
                           yFract="0.67023572"
                           z3="2.93606"
                           zFract="0.35483117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28737"
                           xFract="0.14564272"
                           y3="7.20898"
                           yFract="0.81556619"
                           z3="3.94703"
                           zFract="0.47700976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75643"
                           xFract="0.99063228"
                           y3="6.20422"
                           yFract="0.7018957"
                           z3="5.63454"
                           zFract="0.68095013"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4085"
                           xFract="0.1593464"
                           y3="7.41321"
                           yFract="0.83867114"
                           z3="6.98275"
                           zFract="0.84388513"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93793"
                           xFract="0.33237384"
                           y3="8.64628"
                           yFract="0.97817079"
                           z3="0.09846"
                           zFract="0.01189917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.19683"
                           xFract="0.47479569"
                           y3="1.50337"
                           yFract="0.17007923"
                           z3="1.36725"
                           zFract="0.16523604"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12786"
                           xFract="0.353861"
                           y3="8.49454"
                           yFract="0.96100414"
                           z3="2.73743"
                           zFract="0.33082617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22557"
                           xFract="0.47804711"
                           y3="1.52734"
                           yFract="0.172791"
                           z3="4.05511"
                           zFract="0.49007154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14699"
                           xFract="0.35602521"
                           y3="8.42848"
                           yFract="0.95353064"
                           z3="5.3920"
                           zFract="0.65163848"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15277"
                           xFract="0.4698111"
                           y3="1.54091"
                           yFract="0.1743262"
                           z3="6.85517"
                           zFract="0.82846672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79402"
                           xFract="0.31609302"
                           y3="3.12674"
                           yFract="0.35373429"
                           z3="8.24254"
                           zFract="0.99613432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4742"
                           xFract="0.50617511"
                           y3="4.32991"
                           yFract="0.4898513"
                           z3="1.44198"
                           zFract="0.17426737"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91833"
                           xFract="0.33015646"
                           y3="3.02941"
                           yFract="0.34272316"
                           z3="2.67441"
                           zFract="0.32321003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49643"
                           xFract="0.50869004"
                           y3="4.49779"
                           yFract="0.50884389"
                           z3="4.30638"
                           zFract="0.52043823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71368"
                           xFract="0.307004"
                           y3="3.1586"
                           yFract="0.35733868"
                           z3="5.5070"
                           zFract="0.66553656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28578"
                           xFract="0.48485878"
                           y3="4.86474"
                           yFract="0.55035768"
                           z3="6.61236"
                           zFract="0.79912245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76076"
                           xFract="0.31233025"
                           y3="5.56167"
                           yFract="0.62920275"
                           z3="0.18682"
                           zFract="0.02257773"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79599"
                           xFract="0.54257985"
                           y3="7.26874"
                           yFract="0.82232696"
                           z3="1.46127"
                           zFract="0.17659862"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83863"
                           xFract="0.32113984"
                           y3="5.89149"
                           yFract="0.66651594"
                           z3="3.02249"
                           zFract="0.36527648"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.79173"
                           xFract="0.54209791"
                           y3="7.22338"
                           yFract="0.81719529"
                           z3="4.03998"
                           zFract="0.48824303"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7929"
                           xFract="0.31596631"
                           y3="6.13543"
                           yFract="0.69411335"
                           z3="5.4178"
                           zFract="0.65475648"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41659"
                           xFract="0.49965758"
                           y3="7.41034"
                           yFract="0.83834645"
                           z3="7.04132"
                           zFract="0.85096348"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72276"
                           xFract="0.64742718"
                           y3="0.04499"
                           yFract="0.00508981"
                           z3="0.11336"
                           zFract="0.01369988"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35017"
                           xFract="0.8315393"
                           y3="1.69437"
                           yFract="0.19168744"
                           z3="1.45773"
                           zFract="0.1761708"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82387"
                           xFract="0.65886595"
                           y3="0.19291"
                           yFract="0.02182429"
                           z3="2.64487"
                           zFract="0.31964004"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31498"
                           xFract="0.82755818"
                           y3="1.64774"
                           yFract="0.18641209"
                           z3="4.18274"
                           zFract="0.50549598"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.67283"
                           xFract="0.6417785"
                           y3="0.05382"
                           yFract="0.00608876"
                           z3="5.44777"
                           zFract="0.65837844"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47114"
                           xFract="0.84522487"
                           y3="1.58557"
                           yFract="0.17937868"
                           z3="6.69703"
                           zFract="0.80935506"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80579"
                           xFract="0.65682053"
                           y3="3.17612"
                           yFract="0.35932075"
                           z3="8.06696"
                           zFract="0.97491498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51585"
                           xFract="0.850283"
                           y3="4.23822"
                           yFract="0.47947823"
                           z3="1.15671"
                           zFract="0.13979168"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94676"
                           xFract="0.67276874"
                           y3="3.07123"
                           yFract="0.34745434"
                           z3="3.02897"
                           zFract="0.36605961"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38457"
                           xFract="0.83543104"
                           y3="4.27571"
                           yFract="0.48371954"
                           z3="4.49152"
                           zFract="0.54281292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65961"
                           xFract="0.64028289"
                           y3="2.87581"
                           yFract="0.32534608"
                           z3="5.4663"
                           zFract="0.66061785"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62447"
                           xFract="0.8625714"
                           y3="4.04313"
                           yFract="0.45740731"
                           z3="6.83144"
                           zFract="0.82559888"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07282"
                           xFract="0.68703016"
                           y3="5.74461"
                           yFract="0.64989911"
                           z3="8.06313"
                           zFract="0.97445211"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27401"
                           xFract="0.82292316"
                           y3="7.43493"
                           yFract="0.84112836"
                           z3="1.36423"
                           zFract="0.16487106"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20179"
                           xFract="0.70162079"
                           y3="5.59161"
                           yFract="0.63258992"
                           z3="2.71179"
                           zFract="0.32772751"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3728"
                           xFract="0.83409947"
                           y3="7.61056"
                           yFract="0.86099773"
                           z3="4.12612"
                           zFract="0.4986533"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.24297"
                           xFract="0.70627957"
                           y3="6.0678"
                           yFract="0.68646224"
                           z3="5.59133"
                           zFract="0.67572808"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44098"
                           xFract="0.84181281"
                           y3="7.71841"
                           yFract="0.87319902"
                           z3="6.9263"
                           zFract="0.83706298"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s4;s5;s6;;;s8;s4s5s6s10;s7s10s11;;;;s10s14;s13;;s14;;s14s16s19;s4s20;s16s18s21;s6;s6s7s12s24;;s2s4s8s20s22s26;;s4s6s10s11s12s22s24s28;s28s29;s8s14s26;s19s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40;s9s15s17s40s45;s22s24s28s30s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34;s17s28s30s34s46s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01827"
                           xFract="0.00206692"
                           y3="0.19252"
                           yFract="0.02178017"
                           z3="0.2025"
                           zFract="0.0244727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42635"
                           xFract="0.1613658"
                           y3="1.47981"
                           yFract="0.16741384"
                           z3="1.52167"
                           zFract="0.18389813"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7643"
                           xFract="0.99152262"
                           y3="0.11534"
                           yFract="0.01304864"
                           z3="2.80878"
                           zFract="0.33944902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78725"
                           xFract="0.20219513"
                           y3="1.13035"
                           yFract="0.12787874"
                           z3="4.02988"
                           zFract="0.48702242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09303"
                           xFract="0.01052467"
                           y3="8.82111"
                           yFract="0.99794965"
                           z3="5.28555"
                           zFract="0.6387737"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75972"
                           xFract="0.19908061"
                           y3="1.25574"
                           yFract="0.14206435"
                           z3="6.76046"
                           zFract="0.81702075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.33783"
                           xFract="0.03821938"
                           y3="2.63335"
                           yFract="0.2979161"
                           z3="8.21474"
                           zFract="0.99277461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.21366"
                           xFract="0.13730376"
                           y3="4.47785"
                           yFract="0.50658804"
                           z3="1.59465"
                           zFract="0.19271797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79686"
                           xFract="0.9952062"
                           y3="3.03678"
                           yFract="0.34355694"
                           z3="2.86656"
                           zFract="0.3464319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21033"
                           xFract="0.13692703"
                           y3="4.52907"
                           yFract="0.51238266"
                           z3="4.23651"
                           zFract="0.51199424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.33207"
                           xFract="0.03756774"
                           y3="2.5857"
                           yFract="0.29252536"
                           z3="5.28947"
                           zFract="0.63924744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41309"
                           xFract="0.15986567"
                           y3="4.45376"
                           yFract="0.50386269"
                           z3="6.8130"
                           zFract="0.82337036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77532"
                           xFract="0.99276934"
                           y3="5.7936"
                           yFract="0.65544145"
                           z3="8.1550"
                           zFract="0.98555486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25877"
                           xFract="0.14240714"
                           y3="7.1818"
                           yFract="0.81249126"
                           z3="1.46722"
                           zFract="0.1773177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6425"
                           xFract="0.97774315"
                           y3="5.93708"
                           yFract="0.67167362"
                           z3="2.94354"
                           zFract="0.35573515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27995"
                           xFract="0.14480328"
                           y3="7.22491"
                           yFract="0.81736838"
                           z3="3.94146"
                           zFract="0.47633661"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78224"
                           xFract="0.99355221"
                           y3="6.1932"
                           yFract="0.70064899"
                           z3="5.65661"
                           zFract="0.68361735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40124"
                           xFract="0.15852506"
                           y3="7.41455"
                           yFract="0.83882273"
                           z3="7.00118"
                           zFract="0.84611245"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93715"
                           xFract="0.3322856"
                           y3="8.65142"
                           yFract="0.97875229"
                           z3="0.09493"
                           zFract="0.01147256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.20694"
                           xFract="0.47593946"
                           y3="1.49454"
                           yFract="0.16908027"
                           z3="1.36503"
                           zFract="0.16496774"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12986"
                           xFract="0.35408726"
                           y3="8.50392"
                           yFract="0.96206532"
                           z3="2.7385"
                           zFract="0.33095549"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22296"
                           xFract="0.47775183"
                           y3="1.52156"
                           yFract="0.1721371"
                           z3="4.04914"
                           zFract="0.48935004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13576"
                           xFract="0.35475474"
                           y3="8.44516"
                           yFract="0.95541768"
                           z3="5.38563"
                           zFract="0.65086865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.17104"
                           xFract="0.47187802"
                           y3="1.54481"
                           yFract="0.17476742"
                           z3="6.86196"
                           zFract="0.82928731"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8026"
                           xFract="0.31706369"
                           y3="3.13956"
                           yFract="0.35518464"
                           z3="8.26697"
                           zFract="0.99908675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47987"
                           xFract="0.50681657"
                           y3="4.34014"
                           yFract="0.49100864"
                           z3="1.45192"
                           zFract="0.17546865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9323"
                           xFract="0.33173691"
                           y3="3.01211"
                           yFract="0.34076597"
                           z3="2.6859"
                           zFract="0.32459863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49567"
                           xFract="0.50860405"
                           y3="4.52378"
                           yFract="0.51178419"
                           z3="4.29542"
                           zFract="0.51911368"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70516"
                           xFract="0.30604011"
                           y3="3.1482"
                           yFract="0.3561621"
                           z3="5.50233"
                           zFract="0.66497217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28774"
                           xFract="0.48508052"
                           y3="4.85074"
                           yFract="0.54877383"
                           z3="6.59508"
                           zFract="0.79703411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77978"
                           xFract="0.31448202"
                           y3="5.5799"
                           yFract="0.63126514"
                           z3="0.18084"
                           zFract="0.02185503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79373"
                           xFract="0.54232417"
                           y3="7.26619"
                           yFract="0.82203847"
                           z3="1.47206"
                           zFract="0.17790262"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83577"
                           xFract="0.32081628"
                           y3="5.90289"
                           yFract="0.66780564"
                           z3="3.0106"
                           zFract="0.36383954"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.7816"
                           xFract="0.54095188"
                           y3="7.21811"
                           yFract="0.81659909"
                           z3="4.03325"
                           zFract="0.48742969"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78908"
                           xFract="0.31553415"
                           y3="6.14368"
                           yFract="0.69504669"
                           z3="5.43013"
                           zFract="0.6562466"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41734"
                           xFract="0.49974243"
                           y3="7.41705"
                           yFract="0.83910556"
                           z3="7.04882"
                           zFract="0.85186987"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72354"
                           xFract="0.64751542"
                           y3="0.0386"
                           yFract="0.00436689"
                           z3="0.09898"
                           zFract="0.01196201"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3428"
                           xFract="0.83070551"
                           y3="1.69997"
                           yFract="0.19232097"
                           z3="1.45474"
                           zFract="0.17580945"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82169"
                           xFract="0.65861932"
                           y3="0.18159"
                           yFract="0.02054364"
                           z3="2.62476"
                           zFract="0.31720968"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3315"
                           xFract="0.82942712"
                           y3="1.65785"
                           yFract="0.18755586"
                           z3="4.17638"
                           zFract="0.50472736"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.67654"
                           xFract="0.64219822"
                           y3="0.06349"
                           yFract="0.00718275"
                           z3="5.44377"
                           zFract="0.65789503"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46093"
                           xFract="0.84406979"
                           y3="1.59134"
                           yFract="0.18003145"
                           z3="6.68254"
                           zFract="0.8076039"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80822"
                           xFract="0.65709544"
                           y3="3.16455"
                           yFract="0.35801181"
                           z3="8.06664"
                           zFract="0.97487631"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5203"
                           xFract="0.85078644"
                           y3="4.24162"
                           yFract="0.47986287"
                           z3="1.15739"
                           zFract="0.13987386"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9438"
                           xFract="0.67243387"
                           y3="3.08072"
                           yFract="0.34852796"
                           z3="3.02022"
                           zFract="0.36500215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38598"
                           xFract="0.83559055"
                           y3="4.26849"
                           yFract="0.48290273"
                           z3="4.49396"
                           zFract="0.5431078"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63896"
                           xFract="0.63794672"
                           y3="2.86301"
                           yFract="0.32389799"
                           z3="5.47767"
                           zFract="0.66199194"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62613"
                           xFract="0.8627592"
                           y3="4.03536"
                           yFract="0.45652827"
                           z3="6.82941"
                           zFract="0.82535355"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08059"
                           xFract="0.68790919"
                           y3="5.75157"
                           yFract="0.65068651"
                           z3="8.0677"
                           zFract="0.97500441"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27254"
                           xFract="0.82275686"
                           y3="7.4471"
                           yFract="0.84250518"
                           z3="1.35106"
                           zFract="0.16327943"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1948"
                           xFract="0.70083"
                           y3="5.58952"
                           yFract="0.63235347"
                           z3="2.70953"
                           zFract="0.32745438"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3675"
                           xFract="0.83349987"
                           y3="7.60915"
                           yFract="0.86083822"
                           z3="4.1357"
                           zFract="0.49981107"/>
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                           id="a53"
                           x3="6.23128"
                           xFract="0.70495705"
                           y3="6.07294"
                           yFract="0.68704374"
                           z3="5.58563"
                           zFract="0.67503922"/>
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                           id="a54"
                           x3="7.45472"
                           xFract="0.84336724"
                           y3="7.72256"
                           yFract="0.87366851"
                           z3="6.91611"
                           zFract="0.83583149"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s13;s5;s14;;s14s16s19;s4s20;s16s18s21;s6;s6s7s12s24;;s2s4s8s20s22s26;;s4s6s10s11s12s22s24s28;s28s29;s8s14s26;s21;s8s10s14s16s21s28;s21s23s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9s37;s20s22s37s38;s3s9s39;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40;s9s15s17s40s45;s22s24s28s30s40s42s43s45s46;s13s42s43s46s47;s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s17s34;s17s28s30s34s46s49s52;s13s17s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01448"
                           xFract="0.00163815"
                           y3="0.18115"
                           yFract="0.02049386"
                           z3="0.21485"
                           zFract="0.02596523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43131"
                           xFract="0.16192694"
                           y3="1.45855"
                           yFract="0.16500865"
                           z3="1.5243"
                           zFract="0.18421598"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75044"
                           xFract="0.98995462"
                           y3="0.1123"
                           yFract="0.01270472"
                           z3="2.82095"
                           zFract="0.3409198"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77658"
                           xFract="0.20098802"
                           y3="1.11646"
                           yFract="0.12630733"
                           z3="4.03006"
                           zFract="0.48704417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09482"
                           xFract="0.01072717"
                           y3="8.80048"
                           yFract="0.99561574"
                           z3="5.29581"
                           zFract="0.64001365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75185"
                           xFract="0.19819026"
                           y3="1.25422"
                           yFract="0.14189239"
                           z3="6.76549"
                           zFract="0.81762864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32837"
                           xFract="0.03714915"
                           y3="2.63296"
                           yFract="0.29787198"
                           z3="8.21154"
                           zFract="0.99238788"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.20122"
                           xFract="0.1358964"
                           y3="4.46143"
                           yFract="0.50473042"
                           z3="1.59908"
                           zFract="0.19325335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80286"
                           xFract="0.99588499"
                           y3="3.03972"
                           yFract="0.34388955"
                           z3="2.85889"
                           zFract="0.34550496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.20328"
                           xFract="0.13612945"
                           y3="4.52322"
                           yFract="0.51172084"
                           z3="4.23856"
                           zFract="0.51224199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34609"
                           xFract="0.03915385"
                           y3="2.59012"
                           yFract="0.29302541"
                           z3="5.29617"
                           zFract="0.64005715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41416"
                           xFract="0.15998672"
                           y3="4.44919"
                           yFract="0.50334568"
                           z3="6.80523"
                           zFract="0.82243133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77635"
                           xFract="0.99288586"
                           y3="5.79729"
                           yFract="0.6558589"
                           z3="8.15132"
                           zFract="0.98511012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26587"
                           xFract="0.14321038"
                           y3="7.17779"
                           yFract="0.8120376"
                           z3="1.45901"
                           zFract="0.17632549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63764"
                           xFract="0.97719333"
                           y3="5.94847"
                           yFract="0.6729622"
                           z3="2.94967"
                           zFract="0.35647598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27316"
                           xFract="0.14403511"
                           y3="7.24363"
                           yFract="0.81948621"
                           z3="3.93715"
                           zFract="0.47581574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80768"
                           xFract="0.99643029"
                           y3="6.18059"
                           yFract="0.69922239"
                           z3="5.67827"
                           zFract="0.68623502"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39427"
                           xFract="0.15773653"
                           y3="7.41645"
                           yFract="0.83903768"
                           z3="7.0204"
                           zFract="0.84843524"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93614"
                           xFract="0.33217134"
                           y3="8.65695"
                           yFract="0.97937791"
                           z3="0.09243"
                           zFract="0.01117043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.21753"
                           xFract="0.47713753"
                           y3="1.48635"
                           yFract="0.16815372"
                           z3="1.36241"
                           zFract="0.16465111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13155"
                           xFract="0.35427846"
                           y3="8.51334"
                           yFract="0.96313102"
                           z3="2.73893"
                           zFract="0.33100745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22054"
                           xFract="0.47747805"
                           y3="1.51553"
                           yFract="0.17145491"
                           z3="4.04335"
                           zFract="0.48865031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12389"
                           xFract="0.35341187"
                           y3="8.46354"
                           yFract="0.95749705"
                           z3="5.37899"
                           zFract="0.65006619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18987"
                           xFract="0.47400829"
                           y3="1.54828"
                           yFract="0.17515998"
                           z3="6.86926"
                           zFract="0.83016954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81191"
                           xFract="0.31811695"
                           y3="3.15179"
                           yFract="0.35656825"
                           z3="0.01729"
                           zFract="0.00208955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48574"
                           xFract="0.50748065"
                           y3="4.35119"
                           yFract="0.49225875"
                           z3="1.46183"
                           zFract="0.1766663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94556"
                           xFract="0.33323704"
                           y3="2.99562"
                           yFract="0.33890043"
                           z3="2.6985"
                           zFract="0.32612137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49422"
                           xFract="0.50844001"
                           y3="4.55084"
                           yFract="0.51484555"
                           z3="4.28295"
                           zFract="0.51760665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69875"
                           xFract="0.30531493"
                           y3="3.13661"
                           yFract="0.3548509"
                           z3="5.49664"
                           zFract="0.66428452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29032"
                           xFract="0.4853724"
                           y3="4.83532"
                           yFract="0.54702933"
                           z3="6.57956"
                           zFract="0.79515847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79968"
                           xFract="0.31673335"
                           y3="5.60024"
                           yFract="0.63356625"
                           z3="0.17473"
                           zFract="0.02111662"/>
                     <atom elementType="Cu"
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                           x3="4.78989"
                           xFract="0.54188975"
                           y3="7.26146"
                           yFract="0.82150336"
                           z3="1.48248"
                           zFract="0.17916191"/>
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                           xFract="0.3206941"
                           y3="5.91329"
                           yFract="0.66898221"
                           z3="2.99651"
                           zFract="0.36213673"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.53974816"
                           y3="7.21194"
                           yFract="0.81590106"
                           z3="4.02608"
                           zFract="0.48656318"/>
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                           x3="2.78509"
                           xFract="0.31508275"
                           y3="6.15098"
                           yFract="0.69587255"
                           z3="5.44283"
                           zFract="0.65778143"/>
                     <atom elementType="Cu"
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                           xFract="0.49989289"
                           y3="7.42209"
                           yFract="0.83967575"
                           z3="7.05619"
                           zFract="0.85276056"/>
                     <atom elementType="Cu"
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                           xFract="0.64772358"
                           y3="0.03395"
                           yFract="0.00384083"
                           z3="0.08335"
                           zFract="0.01007308"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.82981064"
                           y3="1.70547"
                           yFract="0.1929432"
                           z3="1.45092"
                           zFract="0.17534779"/>
                     <atom elementType="Cu"
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                           x3="5.82007"
                           xFract="0.65843605"
                           y3="0.17078"
                           yFract="0.01932068"
                           z3="2.60576"
                           zFract="0.31491348"/>
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                           y3="1.66608"
                           yFract="0.18848693"
                           z3="4.17006"
                           zFract="0.50396357"/>
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                           xFract="0.64270844"
                           y3="0.07396"
                           yFract="0.00836724"
                           z3="5.44048"
                           zFract="0.65749743"/>
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                           xFract="0.84282308"
                           y3="1.59598"
                           yFract="0.18055638"
                           z3="6.66892"
                           zFract="0.80595788"/>
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                           xFract="0.65727079"
                           y3="3.15172"
                           yFract="0.35656033"
                           z3="8.06636"
                           zFract="0.97484247"/>
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                           xFract="0.85126838"
                           y3="4.24473"
                           yFract="0.48021472"
                           z3="1.15855"
                           zFract="0.14001405"/>
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                           xFract="0.67199605"
                           y3="3.09007"
                           yFract="0.34958574"
                           z3="3.00938"
                           zFract="0.3636921"/>
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                           xFract="0.83584736"
                           y3="4.26173"
                           yFract="0.48213796"
                           z3="4.49577"
                           zFract="0.54332655"/>
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                           xFract="0.6356343"
                           y3="2.85008"
                           yFract="0.3224352"
                           z3="5.49051"
                           zFract="0.66354369"/>
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                           y3="4.02835"
                           yFract="0.45573522"
                           z3="6.8274"
                           zFract="0.82511064"/>
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                           xFract="0.68879841"
                           y3="5.75884"
                           yFract="0.65150898"
                           z3="8.07282"
                           zFract="0.97562318"/>
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                           xFract="0.82268446"
                           y3="7.45892"
                           yFract="0.8438424"
                           z3="1.33773"
                           zFract="0.16166846"/>
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                           xFract="0.70000187"
                           y3="5.58794"
                           yFract="0.63217472"
                           z3="2.70756"
                           zFract="0.3272163"/>
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                           x3="7.36065"
                           xFract="0.83272492"
                           y3="7.60713"
                           yFract="0.86060969"
                           z3="4.14472"
                           zFract="0.50090116"/>
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                           id="a53"
                           x3="6.21884"
                           xFract="0.70354969"
                           y3="6.07759"
                           yFract="0.6875698"
                           z3="5.58037"
                           zFract="0.67440353"/>
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                           x3="7.46797"
                           xFract="0.84486624"
                           y3="7.72698"
                           yFract="0.87416856"
                           z3="6.90659"
                           zFract="0.83468098"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="1.5279"
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                           z3="4.03019"
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                           yFract="0.99340514"
                           z3="5.3078"
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                           xFract="0.19725127"
                           y3="1.25214"
                           yFract="0.14165708"
                           z3="6.77081"
                           zFract="0.81827158"/>
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                           xFract="0.03595674"
                           y3="2.63394"
                           yFract="0.29798285"
                           z3="8.20758"
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                           y3="4.44544"
                           yFract="0.50292144"
                           z3="1.60259"
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                           y3="3.04142"
                           yFract="0.34408187"
                           z3="2.8514"
                           zFract="0.34459977"/>
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                           y3="4.51803"
                           yFract="0.51113369"
                           z3="4.24057"
                           zFract="0.5124849"/>
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                           xFract="0.04071394"
                           y3="2.59494"
                           yFract="0.2935707"
                           z3="5.30394"
                           zFract="0.64099618"/>
                     <atom elementType="Cu"
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                           z3="6.79768"
                           zFract="0.82151889"/>
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                           y3="5.80192"
                           yFract="0.65638271"
                           z3="8.1480"
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                           xFract="0.14405887"
                           y3="7.1744"
                           yFract="0.81165409"
                           z3="1.45011"
                           zFract="0.1752499"/>
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                           xFract="0.97640932"
                           y3="5.95843"
                           yFract="0.67408899"
                           z3="2.95438"
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                           y3="7.26481"
                           yFract="0.82188235"
                           z3="3.93409"
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                           xFract="0.99923257"
                           y3="6.1665"
                           yFract="0.69762836"
                           z3="5.69918"
                           zFract="0.68876206"/>
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                           y3="7.41899"
                           yFract="0.83932504"
                           z3="7.04033"
                           zFract="0.85084383"/>
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                           xFract="0.33203671"
                           y3="8.66287"
                           yFract="0.98004765"
                           z3="0.0910"
                           zFract="0.01099761"/>
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                           xFract="0.47838085"
                           y3="1.4789"
                           yFract="0.16731089"
                           z3="1.35934"
                           zFract="0.16428009"/>
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                           xFract="0.35443458"
                           y3="8.5227"
                           yFract="0.96418994"
                           z3="2.73866"
                           zFract="0.33097482"/>
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                           xFract="0.47723934"
                           y3="1.50923"
                           yFract="0.17074218"
                           z3="4.03781"
                           zFract="0.48798078"/>
                     <atom elementType="Cu"
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                           xFract="0.3520226"
                           y3="8.48329"
                           yFract="0.95973141"
                           z3="5.37228"
                           zFract="0.64925526"/>
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                           xFract="0.47615667"
                           y3="1.55119"
                           yFract="0.1754892"
                           z3="6.87714"
                           zFract="0.83112186"/>
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                           y3="3.16337"
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                           z3="0.04236"
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                           xFract="0.50815492"
                           y3="4.36299"
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                           z3="1.47158"
                           zFract="0.17784461"/>
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                           y3="2.98012"
                           yFract="0.33714688"
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                           xFract="0.50820696"
                           y3="4.57864"
                           yFract="0.51799062"
                           z3="4.2691"
                           zFract="0.51593283"/>
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                           yFract="0.35341073"
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                           zFract="0.66347481"/>
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                           xFract="0.48573442"
                           y3="4.8186"
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                           z3="6.56599"
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                           z3="1.49229"
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               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           z3="0.23649"
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                           y3="0.10681"
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                           z3="2.84181"
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                           z3="4.03022"
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                     <atom elementType="Cu"
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                           yFract="0.99135066"
                           z3="5.32142"
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                           xFract="0.1962772"
                           y3="1.24954"
                           yFract="0.14136294"
                           z3="6.77649"
                           zFract="0.81895802"/>
                     <atom elementType="Cu"
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                           x3="0.30644"
                           xFract="0.03466816"
                           y3="2.6361"
                           yFract="0.29822722"
                           z3="8.20305"
                           zFract="0.99136184"/>
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                           xFract="0.13346406"
                           y3="4.43025"
                           yFract="0.50120296"
                           z3="1.60498"
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                           xFract="0.99718601"
                           y3="3.04167"
                           yFract="0.34411015"
                           z3="2.84426"
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                           xFract="0.13481486"
                           y3="4.51369"
                           yFract="0.51064269"
                           z3="4.24241"
                           zFract="0.51270727"/>
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                           xFract="0.04221633"
                           y3="2.60003"
                           yFract="0.29414655"
                           z3="5.31271"
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                     <atom elementType="Cu"
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                           y3="4.44217"
                           yFract="0.50255149"
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                           y3="5.80733"
                           yFract="0.65699475"
                           z3="8.14514"
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                           y3="7.17165"
                           yFract="0.81134297"
                           z3="1.44065"
                           zFract="0.17410664"/>
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                           y3="5.9669"
                           yFract="0.67504722"
                           z3="2.95762"
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                           yFract="0.83969159"
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                           yFract="0.98075812"
                           z3="0.09065"
                           zFract="0.01095531"/>
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                           yFract="0.16656422"
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                           zFract="0.16385469"/>
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                           y3="8.5319"
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                           z3="2.73765"
                           zFract="0.33085276"/>
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                           xFract="0.47704928"
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                           yFract="0.16999551"
                           z3="4.03258"
                           zFract="0.48734872"/>
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                           y3="8.50408"
                           yFract="0.96208342"
                           z3="5.36575"
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                           y3="2.96578"
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                           z3="4.25403"
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                           yFract="0.35185178"
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                           yFract="0.63876014"
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s18s21;s6;s2s8s20;s25;s2s4s8s20s22s25s26;;s4s6s10s11s12s22s24s28;s28s29;s8s14s25s26;s21;s8s10s14s16s21s28;s21s23s28s32s33;s10s12s16s18s23s28s30s33s34;s23s30s35;s20;s3s9;s20s22s37s38;s3s9;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s42s43s45s46;s13s42s43s46;s13s30s36s43s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00129"
                           xFract="0.00014594"
                           y3="0.1432"
                           yFract="0.0162005"
                           z3="0.24564"
                           zFract="0.02968629"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45842"
                           xFract="0.16499394"
                           y3="1.39339"
                           yFract="0.15763697"
                           z3="1.53739"
                           zFract="0.18579794"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70749"
                           xFract="0.9850956"
                           y3="0.10445"
                           yFract="0.01181664"
                           z3="2.85014"
                           zFract="0.3444475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74337"
                           xFract="0.1972309"
                           y3="1.08205"
                           yFract="0.12241446"
                           z3="4.03014"
                           zFract="0.48705384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10265"
                           xFract="0.011613"
                           y3="8.74625"
                           yFract="0.98948059"
                           z3="5.33655"
                           zFract="0.64493719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72616"
                           xFract="0.1952839"
                           y3="1.24646"
                           yFract="0.14101449"
                           z3="6.78255"
                           zFract="0.81969039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29442"
                           xFract="0.03330832"
                           y3="2.63923"
                           yFract="0.29858132"
                           z3="8.19816"
                           zFract="0.99077087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17132"
                           xFract="0.13251375"
                           y3="4.41621"
                           yFract="0.49961459"
                           z3="1.60606"
                           zFract="0.1940969"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81958"
                           xFract="0.99777656"
                           y3="3.04026"
                           yFract="0.34395064"
                           z3="2.83763"
                           zFract="0.34293563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18734"
                           xFract="0.13432613"
                           y3="4.51036"
                           yFract="0.51026596"
                           z3="4.24397"
                           zFract="0.5128958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.38569"
                           xFract="0.04363387"
                           y3="2.60524"
                           yFract="0.29473596"
                           z3="5.32239"
                           zFract="0.64322592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41231"
                           xFract="0.15977743"
                           y3="4.43958"
                           yFract="0.50225848"
                           z3="6.7842"
                           zFract="0.8198898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77711"
                           xFract="0.99297185"
                           y3="5.81337"
                           yFract="0.65767807"
                           z3="8.14289"
                           zFract="0.98409133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28924"
                           xFract="0.14585428"
                           y3="7.16953"
                           yFract="0.81110313"
                           z3="1.43082"
                           zFract="0.17291865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6113"
                           xFract="0.97421343"
                           y3="5.97387"
                           yFract="0.67583575"
                           z3="2.95942"
                           zFract="0.35765429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25888"
                           xFract="0.14241959"
                           y3="7.31274"
                           yFract="0.82730477"
                           z3="3.93147"
                           zFract="0.47512929"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03967"
                           xFract="0.00448795"
                           y3="6.13449"
                           yFract="0.69400701"
                           z3="5.73736"
                           zFract="0.69337622"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3766"
                           xFract="0.15573749"
                           y3="7.42621"
                           yFract="0.84014185"
                           z3="7.0818"
                           zFract="0.8558556"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93221"
                           xFract="0.33172673"
                           y3="8.67575"
                           yFract="0.98150479"
                           z3="0.09139"
                           zFract="0.01104474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.25141"
                           xFract="0.48097044"
                           y3="1.46664"
                           yFract="0.16592389"
                           z3="1.35183"
                           zFract="0.16337249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13469"
                           xFract="0.35463369"
                           y3="8.54085"
                           yFract="0.96624328"
                           z3="2.73585"
                           zFract="0.33063523"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21564"
                           xFract="0.47692371"
                           y3="1.49571"
                           yFract="0.16921264"
                           z3="4.02773"
                           zFract="0.48676259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08673"
                           xFract="0.34920788"
                           y3="8.52554"
                           yFract="0.96451123"
                           z3="5.35959"
                           zFract="0.64772164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24568"
                           xFract="0.48032219"
                           y3="1.55487"
                           yFract="0.17590552"
                           z3="6.89492"
                           zFract="0.83327062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84284"
                           xFract="0.32161612"
                           y3="3.18429"
                           yFract="0.36024504"
                           z3="0.09232"
                           zFract="0.01115713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5033"
                           xFract="0.50946725"
                           y3="4.38844"
                           yFract="0.49647291"
                           z3="1.49004"
                           zFract="0.18007556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97962"
                           xFract="0.33709031"
                           y3="2.95279"
                           yFract="0.33405498"
                           z3="2.74085"
                           zFract="0.33123949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48646"
                           xFract="0.50756211"
                           y3="4.63497"
                           yFract="0.52436334"
                           z3="4.23794"
                           zFract="0.51216706"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6940"
                           xFract="0.30477756"
                           y3="3.09536"
                           yFract="0.35018421"
                           z3="5.47369"
                           zFract="0.66151095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30158"
                           xFract="0.48664627"
                           y3="4.78178"
                           yFract="0.54097225"
                           z3="6.54524"
                           zFract="0.7910108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86249"
                           xFract="0.32383917"
                           y3="5.67114"
                           yFract="0.6415873"
                           z3="0.15608"
                           zFract="0.01886271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.76901"
                           xFract="0.53952755"
                           y3="7.2346"
                           yFract="0.81846463"
                           z3="1.50908"
                           zFract="0.18237659"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84015"
                           xFract="0.3213118"
                           y3="5.93832"
                           yFract="0.67181391"
                           z3="2.94332"
                           zFract="0.35570856"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.73658"
                           xFract="0.53585868"
                           y3="7.18993"
                           yFract="0.81341103"
                           z3="4.00364"
                           zFract="0.48385124"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77188"
                           xFract="0.31358828"
                           y3="6.16807"
                           yFract="0.69780598"
                           z3="5.48132"
                           zFract="0.66243306"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42502"
                           xFract="0.50061128"
                           y3="7.42661"
                           yFract="0.8401871"
                           z3="7.0752"
                           zFract="0.85505797"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73734"
                           xFract="0.64907664"
                           y3="0.03033"
                           yFract="0.00343129"
                           z3="0.03075"
                           zFract="0.00371622"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30857"
                           xFract="0.82683301"
                           y3="1.72091"
                           yFract="0.19468996"
                           z3="1.43492"
                           zFract="0.17341415"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81956"
                           xFract="0.65837835"
                           y3="0.14272"
                           yFract="0.0161462"
                           z3="2.55786"
                           zFract="0.30912463"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39239"
                           xFract="0.83631573"
                           y3="1.68021"
                           yFract="0.19008549"
                           z3="4.15175"
                           zFract="0.50175075"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69835"
                           xFract="0.64466563"
                           y3="0.10853"
                           yFract="0.01227821"
                           z3="5.4344"
                           zFract="0.65676264"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41331"
                           xFract="0.83868245"
                           y3="1.6025"
                           yFract="0.181294"
                           z3="6.63413"
                           zFract="0.80175341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80923"
                           xFract="0.6572097"
                           y3="3.10754"
                           yFract="0.35156216"
                           z3="8.06671"
                           zFract="0.97488477"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53536"
                           xFract="0.85249021"
                           y3="4.25236"
                           yFract="0.48107791"
                           z3="1.16453"
                           zFract="0.14073675"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92351"
                           xFract="0.67013842"
                           y3="3.11568"
                           yFract="0.35248305"
                           z3="2.96729"
                           zFract="0.35860541"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39898"
                           xFract="0.83706127"
                           y3="4.24451"
                           yFract="0.48018983"
                           z3="4.49747"
                           zFract="0.543532"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.56052"
                           xFract="0.62907265"
                           y3="2.81359"
                           yFract="0.31830701"
                           z3="5.53303"
                           zFract="0.66868236"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63538"
                           xFract="0.86380567"
                           y3="4.01293"
                           yFract="0.45399072"
                           z3="6.82203"
                           zFract="0.82446166"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11174"
                           xFract="0.69143326"
                           y3="5.78162"
                           yFract="0.65408613"
                           z3="8.09037"
                           zFract="0.97774414"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2748"
                           xFract="0.82301254"
                           y3="7.49048"
                           yFract="0.84741284"
                           z3="1.29811"
                           zFract="0.15688027"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16566"
                           xFract="0.69753333"
                           y3="5.58731"
                           yFract="0.63210345"
                           z3="2.70366"
                           zFract="0.32674497"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33109"
                           xFract="0.82938074"
                           y3="7.59723"
                           yFract="0.85948968"
                           z3="4.16834"
                           zFract="0.5037557"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17868"
                           xFract="0.69900631"
                           y3="6.08793"
                           yFract="0.68873958"
                           z3="5.56826"
                           zFract="0.67294"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50311"
                           xFract="0.8488417"
                           y3="7.74072"
                           yFract="0.87572299"
                           z3="6.88268"
                           zFract="0.83179138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s18s21;s6;s2s8s20;s25;s2s4s8s20s22s25s26;;s4s6s10s11s12s22s24s28;s28s29;s8s14s25s26;s21;s8s10s14s16s21s28;s21s23s28s32s33;s10s12s16s18s23s28s30s33s34;s23s35;s20;s3s9;s20s22s37s38;s3s9;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s42s43s45s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83569"
                           xFract="0.99959912"
                           y3="0.13011"
                           yFract="0.0147196"
                           z3="0.25362"
                           zFract="0.0306507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47092"
                           xFract="0.16640809"
                           y3="1.37208"
                           yFract="0.15522613"
                           z3="1.54293"
                           zFract="0.18646746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69284"
                           xFract="0.98343821"
                           y3="0.10237"
                           yFract="0.01158132"
                           z3="2.8569"
                           zFract="0.34526446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73182"
                           xFract="0.19592423"
                           y3="1.07359"
                           yFract="0.12145736"
                           z3="4.02991"
                           zFract="0.48702604"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10599"
                           xFract="0.01199086"
                           y3="8.73158"
                           yFract="0.98782095"
                           z3="5.35301"
                           zFract="0.64692643"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71734"
                           xFract="0.19428608"
                           y3="1.24299"
                           yFract="0.14062192"
                           z3="6.78905"
                           zFract="0.82047593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28202"
                           xFract="0.03190548"
                           y3="2.64313"
                           yFract="0.29902253"
                           z3="8.19309"
                           zFract="0.99015815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16483"
                           xFract="0.13177953"
                           y3="4.40364"
                           yFract="0.49819252"
                           z3="1.6057"
                           zFract="0.1940534"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82428"
                           xFract="0.99830828"
                           y3="3.03704"
                           yFract="0.34358635"
                           z3="2.83165"
                           zFract="0.34221293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18414"
                           xFract="0.1339641"
                           y3="4.50817"
                           yFract="0.5100182"
                           z3="4.24512"
                           zFract="0.51303478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.39718"
                           xFract="0.04493376"
                           y3="2.61043"
                           yFract="0.29532312"
                           z3="5.3329"
                           zFract="0.64449608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41069"
                           xFract="0.15959415"
                           y3="4.43745"
                           yFract="0.50201751"
                           z3="6.7787"
                           zFract="0.81922511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77648"
                           xFract="0.99290057"
                           y3="5.8199"
                           yFract="0.65841682"
                           z3="8.14136"
                           zFract="0.98390643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29741"
                           xFract="0.14677856"
                           y3="7.16805"
                           yFract="0.8109357"
                           z3="1.42079"
                           zFract="0.1717065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.59932"
                           xFract="0.97285811"
                           y3="5.97939"
                           yFract="0.67646024"
                           z3="2.95981"
                           zFract="0.35770143"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25672"
                           xFract="0.14217522"
                           y3="7.33842"
                           yFract="0.83020999"
                           z3="3.93163"
                           zFract="0.47514863"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06087"
                           xFract="0.00688634"
                           y3="6.11702"
                           yFract="0.69203059"
                           z3="5.75399"
                           zFract="0.695386"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37222"
                           xFract="0.15524197"
                           y3="7.43093"
                           yFract="0.84067583"
                           z3="7.10303"
                           zFract="0.85842131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93084"
                           xFract="0.33157174"
                           y3="8.68262"
                           yFract="0.982282"
                           z3="0.09318"
                           zFract="0.01126107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26317"
                           xFract="0.48230087"
                           y3="1.4620"
                           yFract="0.16539896"
                           z3="1.3474"
                           zFract="0.16283711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13508"
                           xFract="0.35467781"
                           y3="8.54944"
                           yFract="0.96721509"
                           z3="2.73325"
                           zFract="0.33032101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21524"
                           xFract="0.47687845"
                           y3="1.48846"
                           yFract="0.16839243"
                           z3="4.02333"
                           zFract="0.48623083"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07462"
                           xFract="0.34783785"
                           y3="8.54731"
                           yFract="0.96697412"
                           z3="5.35404"
                           zFract="0.64705091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26267"
                           xFract="0.4822443"
                           y3="1.55534"
                           yFract="0.1759587"
                           z3="6.90501"
                           zFract="0.83449003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85365"
                           xFract="0.32283908"
                           y3="3.19358"
                           yFract="0.36129603"
                           z3="0.1168"
                           zFract="0.01411561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50864"
                           xFract="0.51007138"
                           y3="4.40187"
                           yFract="0.49799227"
                           z3="1.49846"
                           zFract="0.18109314"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98866"
                           xFract="0.33811303"
                           y3="2.94131"
                           yFract="0.33275623"
                           z3="2.75573"
                           zFract="0.33303778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4829"
                           xFract="0.50715936"
                           y3="4.66278"
                           yFract="0.52750954"
                           z3="4.22109"
                           zFract="0.51013069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69759"
                           xFract="0.3051837"
                           y3="3.07981"
                           yFract="0.34842501"
                           z3="5.46432"
                           zFract="0.66037856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3063"
                           xFract="0.48718025"
                           y3="4.76198"
                           yFract="0.53873223"
                           z3="6.5382"
                           zFract="0.79016"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88384"
                           xFract="0.32625453"
                           y3="5.69708"
                           yFract="0.64452195"
                           z3="0.14981"
                           zFract="0.01810496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.75916"
                           xFract="0.5384132"
                           y3="7.22182"
                           yFract="0.81701881"
                           z3="1.51563"
                           zFract="0.18316818"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84401"
                           xFract="0.32174849"
                           y3="5.94466"
                           yFract="0.67253116"
                           z3="2.92282"
                           zFract="0.35323108"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.72455"
                           xFract="0.5344977"
                           y3="7.18218"
                           yFract="0.81253425"
                           z3="3.99643"
                           zFract="0.48297989"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76708"
                           xFract="0.31304524"
                           y3="6.17243"
                           yFract="0.69829924"
                           z3="5.49376"
                           zFract="0.66393647"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4275"
                           xFract="0.50089185"
                           y3="7.42459"
                           yFract="0.83995858"
                           z3="7.07985"
                           zFract="0.85561994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74341"
                           xFract="0.64976335"
                           y3="0.03241"
                           yFract="0.00366661"
                           z3="0.01203"
                           zFract="0.00145386"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29923"
                           xFract="0.82577635"
                           y3="1.72549"
                           yFract="0.1952081"
                           z3="1.42823"
                           zFract="0.17260564"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82103"
                           xFract="0.65854466"
                           y3="0.1351"
                           yFract="0.01528413"
                           z3="2.54557"
                           zFract="0.30763935"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40521"
                           xFract="0.83776608"
                           y3="1.68173"
                           yFract="0.19025745"
                           z3="4.14604"
                           zFract="0.50106068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70498"
                           xFract="0.64541569"
                           y3="0.12051"
                           yFract="0.01363354"
                           z3="5.43346"
                           zFract="0.65664904"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40044"
                           xFract="0.83722644"
                           y3="1.60209"
                           yFract="0.18124762"
                           z3="6.62478"
                           zFract="0.80062344"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80752"
                           xFract="0.65701624"
                           y3="3.09164"
                           yFract="0.34976336"
                           z3="8.06753"
                           zFract="0.97498386"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53804"
                           xFract="0.8527934"
                           y3="4.25438"
                           yFract="0.48130644"
                           z3="1.16719"
                           zFract="0.14105822"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91679"
                           xFract="0.66937818"
                           y3="3.12288"
                           yFract="0.3532976"
                           z3="2.95112"
                           zFract="0.35665122"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40345"
                           xFract="0.83756697"
                           y3="4.23988"
                           yFract="0.47966603"
                           z3="4.49681"
                           zFract="0.54345223"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.54305"
                           xFract="0.62709623"
                           y3="2.80329"
                           yFract="0.31714175"
                           z3="5.54686"
                           zFract="0.67035375"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63795"
                           xFract="0.86409642"
                           y3="4.00992"
                           yFract="0.45365019"
                           z3="6.82062"
                           zFract="0.82429126"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11912"
                           xFract="0.69226817"
                           y3="5.78922"
                           yFract="0.65494593"
                           z3="8.09659"
                           zFract="0.97849585"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27715"
                           xFract="0.8232784"
                           y3="7.49913"
                           yFract="0.84839144"
                           z3="1.28547"
                           zFract="0.15535269"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15918"
                           xFract="0.69680024"
                           y3="5.58875"
                           yFract="0.63226636"
                           z3="2.70309"
                           zFract="0.32667609"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31857"
                           xFract="0.82796433"
                           y3="7.59273"
                           yFract="0.85898059"
                           z3="4.17505"
                           zFract="0.50456663"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16487"
                           xFract="0.69744396"
                           y3="6.08999"
                           yFract="0.68897264"
                           z3="5.56573"
                           zFract="0.67263424"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51266"
                           xFract="0.84992211"
                           y3="7.74497"
                           yFract="0.8762038"
                           z3="6.87646"
                           zFract="0.83103968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s18s21;s6;s8s20;s25;s2s4s8s20s22s25s26;;s4s6s10s11s12s22s24;s28s29;s8s14s25s26;s21;s8s10s14s16s21s26s28;s21s23s28s32s33;s10s12s16s18s23s28s30s33s34;s23s35;s20;s1s3s9;s20s22s37s38;s3s9;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s42s43s45s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83076"
                           xFract="0.99904138"
                           y3="0.11729"
                           yFract="0.01326925"
                           z3="0.26042"
                           zFract="0.0314725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4848"
                           xFract="0.16797837"
                           y3="1.35136"
                           yFract="0.15288203"
                           z3="1.54876"
                           zFract="0.18717204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6781"
                           xFract="0.98177065"
                           y3="0.10059"
                           yFract="0.01137995"
                           z3="2.86197"
                           zFract="0.34587719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71996"
                           xFract="0.19458248"
                           y3="1.06689"
                           yFract="0.12069938"
                           z3="4.02949"
                           zFract="0.48697529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10964"
                           xFract="0.01240379"
                           y3="8.71894"
                           yFract="0.98639096"
                           z3="5.37057"
                           zFract="0.64904861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70857"
                           xFract="0.19329391"
                           y3="1.23917"
                           yFract="0.14018976"
                           z3="6.79601"
                           zFract="0.82131707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26945"
                           xFract="0.03048341"
                           y3="2.64761"
                           yFract="0.29952937"
                           z3="8.18803"
                           zFract="0.98954663"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16044"
                           xFract="0.13128288"
                           y3="4.3928"
                           yFract="0.49696617"
                           z3="1.6038"
                           zFract="0.19382378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82837"
                           xFract="0.99877099"
                           y3="3.03189"
                           yFract="0.34300372"
                           z3="2.82646"
                           zFract="0.3415857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18213"
                           xFract="0.13373671"
                           y3="4.50719"
                           yFract="0.50990734"
                           z3="4.24576"
                           zFract="0.51311213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.40741"
                           xFract="0.0460911"
                           y3="2.6155"
                           yFract="0.2958967"
                           z3="5.34413"
                           zFract="0.64585326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40899"
                           xFract="0.15940183"
                           y3="4.43561"
                           yFract="0.50180935"
                           z3="6.77426"
                           zFract="0.81868852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77533"
                           xFract="0.99277047"
                           y3="5.82674"
                           yFract="0.65919064"
                           z3="8.14068"
                           zFract="0.98382425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30561"
                           xFract="0.14770625"
                           y3="7.16718"
                           yFract="0.81083727"
                           z3="1.41075"
                           zFract="0.17049314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.58625"
                           xFract="0.97137948"
                           y3="5.98355"
                           yFract="0.67693087"
                           z3="2.95888"
                           zFract="0.35758903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25604"
                           xFract="0.14209829"
                           y3="7.36447"
                           yFract="0.83315708"
                           z3="3.93252"
                           zFract="0.47525619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08045"
                           xFract="0.00910147"
                           y3="6.09897"
                           yFract="0.68998856"
                           z3="5.76863"
                           zFract="0.69715528"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36876"
                           xFract="0.15485053"
                           y3="7.43636"
                           yFract="0.84129014"
                           z3="7.1243"
                           zFract="0.86099185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92959"
                           xFract="0.33143032"
                           y3="8.68972"
                           yFract="0.98308524"
                           z3="0.09597"
                           zFract="0.01159825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.27502"
                           xFract="0.48364148"
                           y3="1.45846"
                           yFract="0.16499847"
                           z3="1.34256"
                           zFract="0.16225218"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13516"
                           xFract="0.35468686"
                           y3="8.5576"
                           yFract="0.96813824"
                           z3="2.72983"
                           zFract="0.32990769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21568"
                           xFract="0.47692823"
                           y3="1.48086"
                           yFract="0.16753263"
                           z3="4.01944"
                           zFract="0.48576072"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06302"
                           xFract="0.34652552"
                           y3="8.5690"
                           yFract="0.96942795"
                           z3="5.34929"
                           zFract="0.64647686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27818"
                           xFract="0.48399898"
                           y3="1.55469"
                           yFract="0.17588516"
                           z3="6.91598"
                           zFract="0.83581578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8645"
                           xFract="0.32406656"
                           y3="3.20208"
                           yFract="0.36225765"
                           z3="0.14071"
                           zFract="0.0170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51348"
                           xFract="0.51061894"
                           y3="4.41565"
                           yFract="0.49955123"
                           z3="1.50614"
                           zFract="0.18202129"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99639"
                           xFract="0.33898754"
                           y3="2.93148"
                           yFract="0.33164414"
                           z3="2.77061"
                           zFract="0.33483607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47889"
                           xFract="0.5067057"
                           y3="4.68989"
                           yFract="0.53057655"
                           z3="4.20375"
                           zFract="0.5080351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70379"
                           xFract="0.30588512"
                           y3="3.0636"
                           yFract="0.34659114"
                           z3="5.45426"
                           zFract="0.65916278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31136"
                           xFract="0.4877527"
                           y3="4.74148"
                           yFract="0.53641303"
                           z3="6.53337"
                           zFract="0.78957628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90515"
                           xFract="0.32866538"
                           y3="5.72369"
                           yFract="0.64753239"
                           z3="0.14351"
                           zFract="0.01734359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.74805"
                           xFract="0.5371563"
                           y3="7.20745"
                           yFract="0.8153931"
                           z3="1.52069"
                           zFract="0.1837797"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84843"
                           xFract="0.32224853"
                           y3="5.95007"
                           yFract="0.67314321"
                           z3="2.90135"
                           zFract="0.35063637"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71237"
                           xFract="0.53311976"
                           y3="7.17463"
                           yFract="0.81168011"
                           z3="3.98963"
                           zFract="0.48215809"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76213"
                           xFract="0.31248524"
                           y3="6.17627"
                           yFract="0.69873366"
                           z3="5.50581"
                           zFract="0.66539274"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42999"
                           xFract="0.50117355"
                           y3="7.42087"
                           yFract="0.83953773"
                           z3="7.08343"
                           zFract="0.85605259"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75045"
                           xFract="0.6505598"
                           y3="0.03598"
                           yFract="0.00407049"
                           z3="8.26761"
                           zFract="0.9991641"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28976"
                           xFract="0.82470499"
                           y3="1.72971"
                           yFract="0.19568552"
                           z3="1.42095"
                           zFract="0.17172583"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82335"
                           xFract="0.65880712"
                           y3="0.12839"
                           yFract="0.01452502"
                           z3="2.5353"
                           zFract="0.30639819"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4167"
                           xFract="0.83906597"
                           y3="1.68186"
                           yFract="0.19027215"
                           z3="4.14064"
                           zFract="0.50040808"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71185"
                           xFract="0.64619291"
                           y3="0.13241"
                           yFract="0.01497981"
                           z3="5.43296"
                           zFract="0.65658861"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38752"
                           xFract="0.83576478"
                           y3="1.60042"
                           yFract="0.18105869"
                           z3="6.61662"
                           zFract="0.79963728"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80517"
                           xFract="0.65675038"
                           y3="3.07553"
                           yFract="0.3479408"
                           z3="8.06885"
                           zFract="0.97514339"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54017"
                           xFract="0.85303437"
                           y3="4.25617"
                           yFract="0.48150895"
                           z3="1.17009"
                           zFract="0.14140869"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90966"
                           xFract="0.66857155"
                           y3="3.12916"
                           yFract="0.35400807"
                           z3="2.93443"
                           zFract="0.35463418"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40816"
                           xFract="0.83809982"
                           y3="4.23582"
                           yFract="0.47920671"
                           z3="4.49553"
                           zFract="0.54329754"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5269"
                           xFract="0.62526915"
                           y3="2.79439"
                           yFract="0.31613488"
                           z3="5.55973"
                           zFract="0.67190913"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64042"
                           xFract="0.86437585"
                           y3="4.00804"
                           yFract="0.45343751"
                           z3="6.81948"
                           zFract="0.82415349"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.12619"
                           xFract="0.69306801"
                           y3="5.79669"
                           yFract="0.65579103"
                           z3="8.10283"
                           zFract="0.97924997"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28001"
                           xFract="0.82360196"
                           y3="7.50658"
                           yFract="0.84923427"
                           z3="1.27335"
                           zFract="0.15388796"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15346"
                           xFract="0.69615312"
                           y3="5.59115"
                           yFract="0.63253788"
                           z3="2.70291"
                           zFract="0.32665433"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30497"
                           xFract="0.82642573"
                           y3="7.58774"
                           yFract="0.85841606"
                           z3="4.18119"
                           zFract="0.50530866"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15107"
                           xFract="0.69588274"
                           y3="6.0913"
                           yFract="0.68912084"
                           z3="5.56407"
                           zFract="0.67243363"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52085"
                           xFract="0.85084866"
                           y3="7.74878"
                           yFract="0.87663483"
                           z3="6.8712"
                           zFract="0.83040399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;;s4s6s10s11s12s22s24;s28s29;s8s14s25s26;s21;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s18s23s28s30s33s34;s23s35;s24;s1s3s9;s20s22s38;s3s9;s22s24s40;s40s41;s24s42;s9s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s41s42s43s45s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82586"
                           xFract="0.99848703"
                           y3="0.10505"
                           yFract="0.01188451"
                           z3="0.26602"
                           zFract="0.03214927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4998"
                           xFract="0.16967535"
                           y3="1.33142"
                           yFract="0.15062618"
                           z3="1.55473"
                           zFract="0.18789353"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66329"
                           xFract="0.98009516"
                           y3="0.09908"
                           yFract="0.01120912"
                           z3="2.86529"
                           zFract="0.34627842"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70777"
                           xFract="0.1932034"
                           y3="1.06209"
                           yFract="0.12015635"
                           z3="4.02885"
                           zFract="0.48689794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11353"
                           xFract="0.01284387"
                           y3="8.70846"
                           yFract="0.98520533"
                           z3="5.3890"
                           zFract="0.65127592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69994"
                           xFract="0.19231758"
                           y3="1.2351"
                           yFract="0.13972931"
                           z3="6.80347"
                           zFract="0.82221863"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25691"
                           xFract="0.02906474"
                           y3="2.65246"
                           yFract="0.30007806"
                           z3="8.18314"
                           zFract="0.98895566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15826"
                           xFract="0.13103625"
                           y3="4.38388"
                           yFract="0.49595703"
                           z3="1.6003"
                           zFract="0.19340079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83183"
                           xFract="0.99916243"
                           y3="3.02476"
                           yFract="0.34219709"
                           z3="2.82212"
                           zFract="0.3410612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18137"
                           xFract="0.13365073"
                           y3="4.50745"
                           yFract="0.50993675"
                           z3="4.24576"
                           zFract="0.51311213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.41619"
                           xFract="0.0470844"
                           y3="2.62036"
                           yFract="0.29644652"
                           z3="5.35598"
                           zFract="0.64728536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4075"
                           xFract="0.15923326"
                           y3="4.43388"
                           yFract="0.50161363"
                           z3="6.77104"
                           zFract="0.81829937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77365"
                           xFract="0.99258041"
                           y3="5.83376"
                           yFract="0.65998483"
                           z3="8.14094"
                           zFract="0.98385567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31375"
                           xFract="0.14862714"
                           y3="7.16692"
                           yFract="0.81080786"
                           z3="1.40091"
                           zFract="0.16930394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.57243"
                           xFract="0.96981599"
                           y3="5.98647"
                           yFract="0.67726121"
                           z3="2.95671"
                           zFract="0.35732678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25684"
                           xFract="0.1421888"
                           y3="7.39033"
                           yFract="0.83608268"
                           z3="3.93392"
                           zFract="0.47542538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09823"
                           xFract="0.01111295"
                           y3="6.08066"
                           yFract="0.68791711"
                           z3="5.78107"
                           zFract="0.69865869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36624"
                           xFract="0.15456544"
                           y3="7.44246"
                           yFract="0.84198025"
                           z3="7.1454"
                           zFract="0.86354184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92859"
                           xFract="0.33131719"
                           y3="8.69696"
                           yFract="0.98390432"
                           z3="0.09971"
                           zFract="0.01205024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.28691"
                           xFract="0.48498662"
                           y3="1.45606"
                           yFract="0.16472695"
                           z3="1.33736"
                           zFract="0.16162375"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13496"
                           xFract="0.35466424"
                           y3="8.56525"
                           yFract="0.9690037"
                           z3="2.72561"
                           zFract="0.32939769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21707"
                           xFract="0.47708548"
                           y3="1.47289"
                           yFract="0.16663096"
                           z3="4.0161"
                           zFract="0.48535707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05214"
                           xFract="0.34529465"
                           y3="8.59029"
                           yFract="0.97183653"
                           z3="5.34551"
                           zFract="0.64602003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29185"
                           xFract="0.48554549"
                           y3="1.55277"
                           yFract="0.17566795"
                           z3="6.9279"
                           zFract="0.83725635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87527"
                           xFract="0.32528499"
                           y3="3.20977"
                           yFract="0.36312764"
                           z3="0.16387"
                           zFract="0.01980415"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51768"
                           xFract="0.51109409"
                           y3="4.42967"
                           yFract="0.50113734"
                           z3="1.51292"
                           zFract="0.18284067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00274"
                           xFract="0.33970593"
                           y3="2.9234"
                           yFract="0.33073003"
                           z3="2.78529"
                           zFract="0.33661019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47446"
                           xFract="0.50620453"
                           y3="4.71595"
                           yFract="0.53352477"
                           z3="4.18619"
                           zFract="0.50591293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71251"
                           xFract="0.30687163"
                           y3="3.04689"
                           yFract="0.3447007"
                           z3="5.44366"
                           zFract="0.65788174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31665"
                           xFract="0.48835117"
                           y3="4.72045"
                           yFract="0.53403386"
                           z3="6.53071"
                           zFract="0.78925481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92629"
                           xFract="0.33105699"
                           y3="5.75068"
                           yFract="0.65058582"
                           z3="0.13717"
                           zFract="0.01657738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.73585"
                           xFract="0.53577609"
                           y3="7.19175"
                           yFract="0.81361693"
                           z3="1.52414"
                           zFract="0.18419664"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85315"
                           xFract="0.32278251"
                           y3="5.95459"
                           yFract="0.67365457"
                           z3="2.87914"
                           zFract="0.34795223"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.70009"
                           xFract="0.53173049"
                           y3="7.16753"
                           yFract="0.81087687"
                           z3="3.98338"
                           zFract="0.48140276"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75712"
                           xFract="0.31191845"
                           y3="6.17964"
                           yFract="0.69911492"
                           z3="5.51737"
                           zFract="0.6667898"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43239"
                           xFract="0.50144506"
                           y3="7.41557"
                           yFract="0.83893813"
                           z3="7.08583"
                           zFract="0.85634264"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75844"
                           xFract="0.65146373"
                           y3="0.04092"
                           yFract="0.00462936"
                           z3="8.24868"
                           zFract="0.99687636"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28024"
                           xFract="0.82362798"
                           y3="1.7335"
                           yFract="0.19611429"
                           z3="1.41314"
                           zFract="0.17078197"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82647"
                           xFract="0.6591601"
                           y3="0.12255"
                           yFract="0.01386432"
                           z3="2.52708"
                           zFract="0.30540478"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42671"
                           xFract="0.84019842"
                           y3="1.68075"
                           yFract="0.19014658"
                           z3="4.13562"
                           zFract="0.4998014"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71883"
                           xFract="0.64698257"
                           y3="0.14404"
                           yFract="0.01629553"
                           z3="5.43286"
                           zFract="0.65657653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3747"
                           xFract="0.83431442"
                           y3="1.59754"
                           yFract="0.18073287"
                           z3="6.60971"
                           zFract="0.79880219"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80231"
                           xFract="0.65642683"
                           y3="3.05945"
                           yFract="0.34612164"
                           z3="8.07073"
                           zFract="0.97537059"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54168"
                           xFract="0.8532052"
                           y3="4.25773"
                           yFract="0.48168543"
                           z3="1.17318"
                           zFract="0.14178213"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90225"
                           xFract="0.66773324"
                           y3="3.13443"
                           yFract="0.35460428"
                           z3="2.91749"
                           zFract="0.35258693"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4130"
                           xFract="0.83864738"
                           y3="4.2323"
                           yFract="0.47880848"
                           z3="4.49365"
                           zFract="0.54307034"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51226"
                           xFract="0.6236129"
                           y3="2.78713"
                           yFract="0.31531354"
                           z3="5.57121"
                           zFract="0.67329652"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64269"
                           xFract="0.86463266"
                           y3="4.00732"
                           yFract="0.45335605"
                           z3="6.81861"
                           zFract="0.82404834"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13288"
                           xFract="0.69382487"
                           y3="5.80395"
                           yFract="0.65661236"
                           z3="8.1090"
                           zFract="0.97999563"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28325"
                           xFract="0.8239685"
                           y3="7.51273"
                           yFract="0.84993003"
                           z3="1.26185"
                           zFract="0.15249815"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14871"
                           xFract="0.69561575"
                           y3="5.59454"
                           yFract="0.6329214"
                           z3="2.70311"
                           zFract="0.3266785"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29051"
                           xFract="0.82478984"
                           y3="7.58235"
                           yFract="0.85780628"
                           z3="4.18676"
                           zFract="0.50598181"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13737"
                           xFract="0.69433283"
                           y3="6.0918"
                           yFract="0.6891774"
                           z3="5.56335"
                           zFract="0.67234661"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52752"
                           xFract="0.85160325"
                           y3="7.75196"
                           yFract="0.87699459"
                           z3="6.86694"
                           zFract="0.82988916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s8s14s25s26;s21;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s33s34;s23s35;s24;s1s3s9;s20s22s38;s3s9;s22s24s40;s40s41;s24s42;s9s15s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s41s42s43s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82108"
                           xFract="0.99794626"
                           y3="0.09368"
                           yFract="0.0105982"
                           z3="0.27047"
                           zFract="0.03268707"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51567"
                           xFract="0.17147075"
                           y3="1.31245"
                           yFract="0.14848007"
                           z3="1.56067"
                           zFract="0.18861139"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64848"
                           xFract="0.97841968"
                           y3="0.09783"
                           yFract="0.0110677"
                           z3="2.86682"
                           zFract="0.34646332"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69522"
                           xFract="0.1917836"
                           y3="1.05932"
                           yFract="0.11984297"
                           z3="4.02793"
                           zFract="0.48678676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11761"
                           xFract="0.01330545"
                           y3="8.70024"
                           yFract="0.98427539"
                           z3="5.40803"
                           zFract="0.65357575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69152"
                           xFract="0.19136501"
                           y3="1.23084"
                           yFract="0.13924737"
                           z3="6.81146"
                           zFract="0.82318425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24458"
                           xFract="0.02766982"
                           y3="2.6575"
                           yFract="0.30064824"
                           z3="8.17856"
                           zFract="0.98840215"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.15832"
                           xFract="0.13104304"
                           y3="4.3770"
                           yFract="0.49517868"
                           z3="1.59524"
                           zFract="0.19278928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83467"
                           xFract="0.99948372"
                           y3="3.01566"
                           yFract="0.34116759"
                           z3="2.81867"
                           zFract="0.34064426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18188"
                           xFract="0.13370843"
                           y3="4.50892"
                           yFract="0.51010305"
                           z3="4.24506"
                           zFract="0.51302753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.42337"
                           xFract="0.04789669"
                           y3="2.62494"
                           yFract="0.29696466"
                           z3="5.36834"
                           zFract="0.6487791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40647"
                           xFract="0.15911674"
                           y3="4.43205"
                           yFract="0.5014066"
                           z3="6.76916"
                           zFract="0.81807217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7714"
                           xFract="0.99232586"
                           y3="5.84082"
                           yFract="0.66078354"
                           z3="8.14221"
                           zFract="0.98400915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32173"
                           xFract="0.14952993"
                           y3="7.16725"
                           yFract="0.81084519"
                           z3="1.39145"
                           zFract="0.16816068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.55818"
                           xFract="0.96820386"
                           y3="5.98827"
                           yFract="0.67746485"
                           z3="2.95342"
                           zFract="0.35692918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25912"
                           xFract="0.14244674"
                           y3="7.41548"
                           yFract="0.83892795"
                           z3="3.93565"
                           zFract="0.47563446"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11408"
                           xFract="0.0129061"
                           y3="6.06245"
                           yFract="0.68585698"
                           z3="5.79116"
                           zFract="0.6998781"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36471"
                           xFract="0.15439235"
                           y3="7.44913"
                           yFract="0.84273484"
                           z3="7.16606"
                           zFract="0.86603866"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92796"
                           xFract="0.33124592"
                           y3="8.70427"
                           yFract="0.98473131"
                           z3="0.1043"
                           zFract="0.01260495"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.29877"
                           xFract="0.48632837"
                           y3="1.45483"
                           yFract="0.1645878"
                           z3="1.33186"
                           zFract="0.16095906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13452"
                           xFract="0.35461446"
                           y3="8.57232"
                           yFract="0.96980355"
                           z3="2.72062"
                           zFract="0.32879464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21952"
                           xFract="0.47736266"
                           y3="1.46456"
                           yFract="0.16568857"
                           z3="4.01332"
                           zFract="0.4850211"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04216"
                           xFract="0.34416559"
                           y3="8.6109"
                           yFract="0.97416818"
                           z3="5.34287"
                           zFract="0.64570098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30337"
                           xFract="0.48684877"
                           y3="1.54949"
                           yFract="0.17529687"
                           z3="6.94079"
                           zFract="0.83881414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88585"
                           xFract="0.32648193"
                           y3="3.21669"
                           yFract="0.36391051"
                           z3="0.18613"
                           zFract="0.02249434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5211"
                           xFract="0.511481"
                           y3="4.44384"
                           yFract="0.50274042"
                           z3="1.51866"
                           zFract="0.18353437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00768"
                           xFract="0.3402648"
                           y3="2.91717"
                           yFract="0.33002522"
                           z3="2.79957"
                           zFract="0.33833597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46959"
                           xFract="0.50565357"
                           y3="4.74067"
                           yFract="0.53632139"
                           z3="4.16871"
                           zFract="0.50380042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72361"
                           xFract="0.3081274"
                           y3="3.02983"
                           yFract="0.34277067"
                           z3="5.43263"
                           zFract="0.65654873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32205"
                           xFract="0.48896208"
                           y3="4.69909"
                           yFract="0.53161736"
                           z3="6.53013"
                           zFract="0.78918472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94715"
                           xFract="0.33341692"
                           y3="5.77778"
                           yFract="0.6536517"
                           z3="0.13078"
                           zFract="0.01580513"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.72275"
                           xFract="0.53429407"
                           y3="7.1750"
                           yFract="0.81172197"
                           z3="1.52588"
                           zFract="0.18440692"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8579"
                           xFract="0.32331989"
                           y3="5.95827"
                           yFract="0.67407089"
                           z3="2.8564"
                           zFract="0.34520404"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.68778"
                           xFract="0.53033784"
                           y3="7.16111"
                           yFract="0.81015056"
                           z3="3.9778"
                           zFract="0.4807284"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75209"
                           xFract="0.31134939"
                           y3="6.18262"
                           yFract="0.69945205"
                           z3="5.52841"
                           zFract="0.66812402"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43464"
                           xFract="0.50169961"
                           y3="7.40883"
                           yFract="0.83817562"
                           z3="7.08703"
                           zFract="0.85648766"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76731"
                           xFract="0.65246721"
                           y3="0.0471"
                           yFract="0.00532852"
                           z3="8.22994"
                           zFract="0.99461157"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27076"
                           xFract="0.82255549"
                           y3="1.73681"
                           yFract="0.19648876"
                           z3="1.40487"
                           zFract="0.16978252"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83036"
                           xFract="0.65960018"
                           y3="0.11749"
                           yFract="0.01329188"
                           z3="2.52091"
                           zFract="0.30465912"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43512"
                           xFract="0.84114986"
                           y3="1.67854"
                           yFract="0.18989656"
                           z3="4.13106"
                           zFract="0.49925031"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7258"
                           xFract="0.6477711"
                           y3="0.15523"
                           yFract="0.01756148"
                           z3="5.43308"
                           zFract="0.65660312"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36216"
                           xFract="0.83289575"
                           y3="1.59353"
                           yFract="0.18027921"
                           z3="6.60405"
                           zFract="0.79811816"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79903"
                           xFract="0.65605575"
                           y3="3.04362"
                           yFract="0.34433076"
                           z3="8.07324"
                           zFract="0.97567393"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54257"
                           xFract="0.85330589"
                           y3="4.25908"
                           yFract="0.48183816"
                           z3="1.17643"
                           zFract="0.1421749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89467"
                           xFract="0.6668757"
                           y3="3.1386"
                           yFract="0.35507604"
                           z3="2.90057"
                           zFract="0.35054211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41787"
                           xFract="0.83919833"
                           y3="4.22932"
                           yFract="0.47847135"
                           z3="4.49115"
                           zFract="0.54276821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.49928"
                           xFract="0.62214444"
                           y3="2.78168"
                           yFract="0.31469697"
                           z3="5.58095"
                           zFract="0.67447362"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64464"
                           xFract="0.86485327"
                           y3="4.00774"
                           yFract="0.45340357"
                           z3="6.81804"
                           zFract="0.82397946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13916"
                           xFract="0.69453533"
                           y3="5.81094"
                           yFract="0.65740316"
                           z3="8.11503"
                           zFract="0.98072437"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2867"
                           xFract="0.82435881"
                           y3="7.51745"
                           yFract="0.85046401"
                           z3="1.2511"
                           zFract="0.15119898"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14512"
                           xFract="0.6952096"
                           y3="5.59898"
                           yFract="0.6334237"
                           z3="2.70372"
                           zFract="0.32675222"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2754"
                           xFract="0.82308042"
                           y3="7.57666"
                           yFract="0.85716256"
                           z3="4.1918"
                           zFract="0.50659091"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.12387"
                           xFract="0.69280555"
                           y3="6.09148"
                           yFract="0.6891412"
                           z3="5.56359"
                           zFract="0.67237562"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53252"
                           xFract="0.85216891"
                           y3="7.75436"
                           yFract="0.87726611"
                           z3="6.86371"
                           zFract="0.82949881"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s14s25s26;s21s31;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s33s34;s23s35;s24;s1s3s9;s20s22s38;s3s9;s22s24s40;s40s41;s24s42;s9s15s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s41s42s43s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81653"
                           xFract="0.99743151"
                           y3="0.08346"
                           yFract="0.009442"
                           z3="0.27378"
                           zFract="0.03308709"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53214"
                           xFract="0.17333403"
                           y3="1.29458"
                           yFract="0.1464584"
                           z3="1.56648"
                           zFract="0.18931355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6337"
                           xFract="0.97674759"
                           y3="0.09677"
                           yFract="0.01094778"
                           z3="2.86656"
                           zFract="0.3464319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68228"
                           xFract="0.19031967"
                           y3="1.05864"
                           yFract="0.11976604"
                           z3="4.02671"
                           zFract="0.48663932"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12185"
                           xFract="0.01378513"
                           y3="8.69431"
                           yFract="0.98360452"
                           z3="5.42742"
                           zFract="0.65591909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68338"
                           xFract="0.19044411"
                           y3="1.2265"
                           yFract="0.13875638"
                           z3="6.81999"
                           zFract="0.82421512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.23261"
                           xFract="0.02631563"
                           y3="2.66257"
                           yFract="0.30122182"
                           z3="8.17441"
                           zFract="0.98790062"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16057"
                           xFract="0.13129758"
                           y3="4.37219"
                           yFract="0.49463452"
                           z3="1.58867"
                           zFract="0.19199527"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83696"
                           xFract="0.99974279"
                           y3="3.00467"
                           yFract="0.33992427"
                           z3="2.8161"
                           zFract="0.34033367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18367"
                           xFract="0.13391093"
                           y3="4.51156"
                           yFract="0.51040172"
                           z3="4.24356"
                           zFract="0.51284625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.42886"
                           xFract="0.04851778"
                           y3="2.62921"
                           yFract="0.29744774"
                           z3="5.38111"
                           zFract="0.65032239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40618"
                           xFract="0.15908393"
                           y3="4.42992"
                           yFract="0.50116563"
                           z3="6.7687"
                           zFract="0.81801658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76856"
                           xFract="0.99200457"
                           y3="5.8478"
                           yFract="0.6615732"
                           z3="8.14455"
                           zFract="0.98429195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32947"
                           xFract="0.15040558"
                           y3="7.16814"
                           yFract="0.81094588"
                           z3="1.38257"
                           zFract="0.1670875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.54381"
                           xFract="0.96657815"
                           y3="5.9891"
                           yFract="0.67755875"
                           z3="2.9491"
                           zFract="0.35640709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26281"
                           xFract="0.1428642"
                           y3="7.43948"
                           yFract="0.84164311"
                           z3="3.9375"
                           zFract="0.47585803"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12791"
                           xFract="0.01447071"
                           y3="6.04468"
                           yFract="0.68384663"
                           z3="5.79883"
                           zFract="0.70080504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36414"
                           xFract="0.15432786"
                           y3="7.45627"
                           yFract="0.8435426"
                           z3="7.18605"
                           zFract="0.86845451"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92786"
                           xFract="0.3312346"
                           y3="8.71157"
                           yFract="0.98555718"
                           z3="0.10966"
                           zFract="0.01325272"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31055"
                           xFract="0.48766106"
                           y3="1.45479"
                           yFract="0.16458328"
                           z3="1.32614"
                           zFract="0.16026778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1339"
                           xFract="0.35454432"
                           y3="8.57877"
                           yFract="0.97053325"
                           z3="2.7149"
                           zFract="0.32810336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2231"
                           xFract="0.47776767"
                           y3="1.45586"
                           yFract="0.16470433"
                           z3="4.0111"
                           zFract="0.4847528"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03321"
                           xFract="0.34315306"
                           y3="8.63056"
                           yFract="0.97639235"
                           z3="5.34149"
                           zFract="0.6455342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31249"
                           xFract="0.48788054"
                           y3="1.54476"
                           yFract="0.17476176"
                           z3="6.9546"
                           zFract="0.84048312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89618"
                           xFract="0.32765058"
                           y3="3.22283"
                           yFract="0.36460514"
                           z3="0.20738"
                           zFract="0.02506246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52366"
                           xFract="0.51177062"
                           y3="4.45809"
                           yFract="0.50435255"
                           z3="1.52325"
                           zFract="0.18408908"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01121"
                           xFract="0.34066415"
                           y3="2.91284"
                           yFract="0.32953536"
                           z3="2.81329"
                           zFract="0.33999407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46428"
                           xFract="0.50505284"
                           y3="4.76375"
                           yFract="0.53893248"
                           z3="4.15159"
                           zFract="0.50173142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73692"
                           xFract="0.30963318"
                           y3="3.01257"
                           yFract="0.34081801"
                           z3="5.4213"
                           zFract="0.65517947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32745"
                           xFract="0.48957299"
                           y3="4.67758"
                           yFract="0.52918389"
                           z3="6.53151"
                           zFract="0.78935149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96764"
                           xFract="0.33573499"
                           y3="5.80475"
                           yFract="0.65670287"
                           z3="0.12431"
                           zFract="0.01502322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.70893"
                           xFract="0.53273058"
                           y3="7.15751"
                           yFract="0.80974329"
                           z3="1.52587"
                           zFract="0.18440571"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86245"
                           xFract="0.32383464"
                           y3="5.96117"
                           yFract="0.67439897"
                           z3="2.83331"
                           zFract="0.34241354"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.67549"
                           xFract="0.52894745"
                           y3="7.15562"
                           yFract="0.80952947"
                           z3="3.97299"
                           zFract="0.4801471"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74711"
                           xFract="0.310786"
                           y3="6.18525"
                           yFract="0.69974959"
                           z3="5.5389"
                           zFract="0.66939176"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43672"
                           xFract="0.50193492"
                           y3="7.4008"
                           yFract="0.83726717"
                           z3="7.0870"
                           zFract="0.85648404"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77702"
                           xFract="0.65356572"
                           y3="0.05435"
                           yFract="0.00614872"
                           z3="8.21158"
                           zFract="0.99239272"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26139"
                           xFract="0.82149544"
                           y3="1.73962"
                           yFract="0.19680666"
                           z3="1.39619"
                           zFract="0.16873352"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83493"
                           xFract="0.66011719"
                           y3="0.11311"
                           yFract="0.01279636"
                           z3="2.51672"
                           zFract="0.30415274"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44185"
                           xFract="0.84191124"
                           y3="1.67537"
                           yFract="0.18953793"
                           z3="4.12703"
                           zFract="0.49876327"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73267"
                           xFract="0.64854832"
                           y3="0.16586"
                           yFract="0.01876407"
                           z3="5.43358"
                           zFract="0.65666354"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35003"
                           xFract="0.83152346"
                           y3="1.58851"
                           yFract="0.17971128"
                           z3="6.59966"
                           zFract="0.79758762"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79545"
                           xFract="0.65565074"
                           y3="3.02825"
                           yFract="0.34259192"
                           z3="8.07643"
                           zFract="0.97605945"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54282"
                           xFract="0.85333417"
                           y3="4.26022"
                           yFract="0.48196713"
                           z3="1.17981"
                           zFract="0.14258338"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88703"
                           xFract="0.66601137"
                           y3="3.14161"
                           yFract="0.35541656"
                           z3="2.8839"
                           zFract="0.34852749"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42268"
                           xFract="0.8397425"
                           y3="4.22685"
                           yFract="0.47819192"
                           z3="4.48806"
                           zFract="0.54239477"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.48809"
                           xFract="0.6208785"
                           y3="2.77813"
                           yFract="0.31429535"
                           z3="5.58867"
                           zFract="0.67540661"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64616"
                           xFract="0.86502523"
                           y3="4.0093"
                           yFract="0.45358005"
                           z3="6.81775"
                           zFract="0.82394441"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.14499"
                           xFract="0.69519489"
                           y3="5.81759"
                           yFract="0.65815548"
                           z3="8.12084"
                           zFract="0.98142653"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2902"
                           xFract="0.82475477"
                           y3="7.52067"
                           yFract="0.8508283"
                           z3="1.24121"
                           zFract="0.15000375"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14284"
                           xFract="0.69495166"
                           y3="5.60447"
                           yFract="0.6340448"
                           z3="2.70472"
                           zFract="0.32687308"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25985"
                           xFract="0.82132122"
                           y3="7.57077"
                           yFract="0.85649621"
                           z3="4.19632"
                           zFract="0.50713716"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11061"
                           xFract="0.69130542"
                           y3="6.09031"
                           yFract="0.68900884"
                           z3="5.56483"
                           zFract="0.67252548"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53574"
                           xFract="0.8525332"
                           y3="7.7558"
                           yFract="0.87742902"
                           z3="6.86153"
                           zFract="0.82923535"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4s20;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s14s25s26;s21s31;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3s9;s20s22s38;s3s9;s22s24s40;s40s41;s24s42;s9s15s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s40s41s42s43s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81231"
                           xFract="0.99695409"
                           y3="0.07464"
                           yFract="0.00844417"
                           z3="0.2760"
                           zFract="0.03335538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54897"
                           xFract="0.17523805"
                           y3="1.27794"
                           yFract="0.14457588"
                           z3="1.57203"
                           zFract="0.18998428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61899"
                           xFract="0.97508342"
                           y3="0.09585"
                           yFract="0.0108437"
                           z3="2.86451"
                           zFract="0.34618415"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66894"
                           xFract="0.18881049"
                           y3="1.06012"
                           yFract="0.11993348"
                           z3="4.02516"
                           zFract="0.48645199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12623"
                           xFract="0.01428065"
                           y3="8.69067"
                           yFract="0.98319272"
                           z3="5.44691"
                           zFract="0.65827451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67557"
                           xFract="0.18956055"
                           y3="1.22216"
                           yFract="0.13826538"
                           z3="6.82909"
                           zFract="0.82531488"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22112"
                           xFract="0.02501574"
                           y3="2.66754"
                           yFract="0.30178409"
                           z3="8.17078"
                           zFract="0.98746192"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.16489"
                           xFract="0.13178631"
                           y3="4.36944"
                           yFract="0.4943234"
                           z3="1.5807"
                           zFract="0.19103207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83881"
                           xFract="0.99995209"
                           y3="2.99194"
                           yFract="0.3384841"
                           z3="2.81433"
                           zFract="0.34011976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.18674"
                           xFract="0.13425825"
                           y3="4.51525"
                           yFract="0.51081918"
                           z3="4.24122"
                           zFract="0.51256346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.43263"
                           xFract="0.04894429"
                           y3="2.63316"
                           yFract="0.29789461"
                           z3="5.39418"
                           zFract="0.65190194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40685"
                           xFract="0.15915973"
                           y3="4.42732"
                           yFract="0.50087148"
                           z3="6.76976"
                           zFract="0.81814468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76514"
                           xFract="0.99161766"
                           y3="5.85461"
                           yFract="0.66234363"
                           z3="8.14796"
                           zFract="0.98470406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33689"
                           xFract="0.15124501"
                           y3="7.16957"
                           yFract="0.81110766"
                           z3="1.37443"
                           zFract="0.16610376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.52963"
                           xFract="0.96497394"
                           y3="5.9891"
                           yFract="0.67755875"
                           z3="2.94386"
                           zFract="0.35577382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26784"
                           xFract="0.14343325"
                           y3="7.46194"
                           yFract="0.84418406"
                           z3="3.93932"
                           zFract="0.47607799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13962"
                           xFract="0.01579549"
                           y3="6.0277"
                           yFract="0.68192564"
                           z3="5.80404"
                           zFract="0.70143468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36453"
                           xFract="0.15437198"
                           y3="7.46376"
                           yFract="0.84438996"
                           z3="7.20512"
                           zFract="0.87075917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9284"
                           xFract="0.33129569"
                           y3="8.71878"
                           yFract="0.98637286"
                           z3="0.11569"
                           zFract="0.01398146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32222"
                           xFract="0.48898131"
                           y3="1.45593"
                           yFract="0.16471225"
                           z3="1.32029"
                           zFract="0.15956079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13316"
                           xFract="0.3544606"
                           y3="8.58455"
                           yFract="0.97118715"
                           z3="2.70853"
                           zFract="0.32733353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22788"
                           xFract="0.47830844"
                           y3="1.44681"
                           yFract="0.16368048"
                           z3="4.00939"
                           zFract="0.48454614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0254"
                           xFract="0.3422695"
                           y3="8.64909"
                           yFract="0.97848869"
                           z3="5.34145"
                           zFract="0.64552937"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31904"
                           xFract="0.48862155"
                           y3="1.53857"
                           yFract="0.17406147"
                           z3="6.96925"
                           zFract="0.84225361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90619"
                           xFract="0.32878303"
                           y3="3.22823"
                           yFract="0.36521606"
                           z3="0.22751"
                           zFract="0.02749523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5253"
                           xFract="0.51195616"
                           y3="4.47234"
                           yFract="0.50596469"
                           z3="1.52658"
                           zFract="0.18449152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01333"
                           xFract="0.34090399"
                           y3="2.91043"
                           yFract="0.32926271"
                           z3="2.82632"
                           zFract="0.34156878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45851"
                           xFract="0.50440007"
                           y3="4.78493"
                           yFract="0.54132861"
                           z3="4.13512"
                           zFract="0.49974097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75219"
                           xFract="0.31136071"
                           y3="2.99524"
                           yFract="0.33885744"
                           z3="5.40983"
                           zFract="0.65379329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33273"
                           xFract="0.49017033"
                           y3="4.6561"
                           yFract="0.52675382"
                           z3="6.53474"
                           zFract="0.78974185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98764"
                           xFract="0.33799763"
                           y3="5.83135"
                           yFract="0.65971218"
                           z3="0.11773"
                           zFract="0.014228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6946"
                           xFract="0.5311094"
                           y3="7.13957"
                           yFract="0.8077137"
                           z3="1.52411"
                           zFract="0.18419301"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86657"
                           xFract="0.32430074"
                           y3="5.96333"
                           yFract="0.67464334"
                           z3="2.81002"
                           zFract="0.33959888"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66326"
                           xFract="0.52756384"
                           y3="7.15128"
                           yFract="0.80903848"
                           z3="3.96902"
                           zFract="0.47966732"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74226"
                           xFract="0.31023731"
                           y3="6.18757"
                           yFract="0.70001205"
                           z3="5.54882"
                           zFract="0.67059062"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43862"
                           xFract="0.50214988"
                           y3="7.39168"
                           yFract="0.8362354"
                           z3="7.08574"
                           zFract="0.85633176"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7875"
                           xFract="0.65475134"
                           y3="0.06251"
                           yFract="0.00707188"
                           z3="8.19376"
                           zFract="0.99023912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25221"
                           xFract="0.82045689"
                           y3="1.74189"
                           yFract="0.19706347"
                           z3="1.38716"
                           zFract="0.16764222"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84011"
                           xFract="0.66070322"
                           y3="0.10929"
                           yFract="0.01236419"
                           z3="2.51442"
                           zFract="0.30387478"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44684"
                           xFract="0.84247576"
                           y3="1.67137"
                           yFract="0.1890854"
                           z3="4.12362"
                           zFract="0.49835116"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73932"
                           xFract="0.64930064"
                           y3="0.17578"
                           yFract="0.01988634"
                           z3="5.4343"
                           zFract="0.65675056"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33847"
                           xFract="0.83021565"
                           y3="1.58259"
                           yFract="0.17904154"
                           z3="6.59655"
                           zFract="0.79721176"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79167"
                           xFract="0.6552231"
                           y3="3.01352"
                           yFract="0.34092549"
                           z3="8.08031"
                           zFract="0.97652836"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54244"
                           xFract="0.85329118"
                           y3="4.26116"
                           yFract="0.48207347"
                           z3="1.1833"
                           zFract="0.14300516"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87941"
                           xFract="0.6651493"
                           y3="3.14343"
                           yFract="0.35562246"
                           z3="2.86767"
                           zFract="0.34656605"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42736"
                           xFract="0.84027195"
                           y3="4.22485"
                           yFract="0.47796565"
                           z3="4.48437"
                           zFract="0.54194882"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.47874"
                           xFract="0.61982071"
                           y3="2.77651"
                           yFract="0.31411208"
                           z3="5.59418"
                           zFract="0.67607251"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64716"
                           xFract="0.86513836"
                           y3="4.01196"
                           yFract="0.45388098"
                           z3="6.81776"
                           zFract="0.82394562"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15033"
                           xFract="0.69579902"
                           y3="5.82385"
                           yFract="0.65886369"
                           z3="8.12638"
                           zFract="0.98209605"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29359"
                           xFract="0.82513829"
                           y3="7.52234"
                           yFract="0.85101723"
                           z3="1.23228"
                           zFract="0.14892453"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14198"
                           xFract="0.69485437"
                           y3="5.61101"
                           yFract="0.63478468"
                           z3="2.7061"
                           zFract="0.32703985"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24406"
                           xFract="0.81953486"
                           y3="7.56477"
                           yFract="0.85581742"
                           z3="4.20034"
                           zFract="0.50762299"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09765"
                           xFract="0.68983923"
                           y3="6.08826"
                           yFract="0.68877692"
                           z3="5.56708"
                           zFract="0.6727974"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53712"
                           xFract="0.85268932"
                           y3="7.75613"
                           yFract="0.87746635"
                           z3="6.8604"
                           zFract="0.82909878"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;;s8;s4s6s10;s7s10s11;;;;s5s14;s5s10s12s16;s5s17;s14;;s14s16s19;s4;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s14s25s26;s21s26s31;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3s9;s20s22s38;s3s9;s22s24s40;s40s41;s24s30s42;s9s15s38;s22s26s28s38s40s44;s9s15s40s45;s22s24s28s30s41s42s43s46;s13s42s43s46;s13s30s36s48;s15s32;s15s26s28s32s34s44s45s46s50;s15s34;s28s30s34s36s46s49s52;s13s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80851"
                           xFract="0.99652419"
                           y3="0.06742"
                           yFract="0.00762736"
                           z3="0.27718"
                           zFract="0.03349799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56591"
                           xFract="0.1771545"
                           y3="1.26263"
                           yFract="0.14284383"
                           z3="1.57723"
                           zFract="0.19061272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60442"
                           xFract="0.97343508"
                           y3="0.09499"
                           yFract="0.01074641"
                           z3="2.86073"
                           zFract="0.34572733"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65519"
                           xFract="0.18725492"
                           y3="1.06377"
                           yFract="0.12034641"
                           z3="4.02326"
                           zFract="0.48622237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13069"
                           xFract="0.01478522"
                           y3="8.68927"
                           yFract="0.98303433"
                           z3="5.46627"
                           zFract="0.66061422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66813"
                           xFract="0.18871885"
                           y3="1.21792"
                           yFract="0.1377857"
                           z3="6.83876"
                           zFract="0.82648353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21021"
                           xFract="0.02378147"
                           y3="2.6723"
                           yFract="0.30232259"
                           z3="8.16775"
                           zFract="0.98709574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17113"
                           xFract="0.13249226"
                           y3="4.36866"
                           yFract="0.49423516"
                           z3="1.57149"
                           zFract="0.18991902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00115"
                           xFract="0.0001301"
                           y3="2.97766"
                           yFract="0.33686858"
                           z3="2.81326"
                           zFract="0.33999044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19108"
                           xFract="0.13474924"
                           y3="4.51988"
                           yFract="0.51134298"
                           z3="4.23798"
                           zFract="0.51217189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.43469"
                           xFract="0.04917734"
                           y3="2.6368"
                           yFract="0.29830641"
                           z3="5.40746"
                           zFract="0.65350687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40869"
                           xFract="0.15936789"
                           y3="4.42408"
                           yFract="0.50050494"
                           z3="6.77238"
                           zFract="0.81846132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76115"
                           xFract="0.99116626"
                           y3="5.86115"
                           yFract="0.66308351"
                           z3="8.15242"
                           zFract="0.98524306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34392"
                           xFract="0.15204033"
                           y3="7.17153"
                           yFract="0.8113294"
                           z3="1.36718"
                           zFract="0.16522758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51592"
                           xFract="0.9634229"
                           y3="5.9884"
                           yFract="0.67747956"
                           z3="2.93781"
                           zFract="0.35504266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27407"
                           xFract="0.14413806"
                           y3="7.48256"
                           yFract="0.84651684"
                           z3="3.94097"
                           zFract="0.47627739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14917"
                           xFract="0.0168759"
                           y3="6.01181"
                           yFract="0.68012798"
                           z3="5.80681"
                           zFract="0.70176945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36581"
                           xFract="0.15451679"
                           y3="7.47145"
                           yFract="0.84525994"
                           z3="7.22301"
                           zFract="0.87292123"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92973"
                           xFract="0.33144616"
                           y3="8.72582"
                           yFract="0.98716931"
                           z3="0.12228"
                           zFract="0.01477788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33376"
                           xFract="0.49028686"
                           y3="1.45822"
                           yFract="0.16497132"
                           z3="1.31442"
                           zFract="0.15885138"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13236"
                           xFract="0.35437009"
                           y3="8.58965"
                           yFract="0.97176412"
                           z3="2.70157"
                           zFract="0.32649239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23387"
                           xFract="0.4789861"
                           y3="1.43743"
                           yFract="0.1626193"
                           z3="4.00813"
                           zFract="0.48439387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01878"
                           xFract="0.34152056"
                           y3="8.66636"
                           yFract="0.98044248"
                           z3="5.34281"
                           zFract="0.64569373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3229"
                           xFract="0.48905824"
                           y3="1.53096"
                           yFract="0.17320054"
                           z3="6.98461"
                           zFract="0.84410991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91584"
                           xFract="0.32987476"
                           y3="3.23289"
                           yFract="0.36574325"
                           z3="0.24643"
                           zFract="0.02978176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52598"
                           xFract="0.51203309"
                           y3="4.48654"
                           yFract="0.50757116"
                           z3="1.52861"
                           zFract="0.18473685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01411"
                           xFract="0.34099224"
                           y3="2.90994"
                           yFract="0.32920728"
                           z3="2.83854"
                           zFract="0.3430456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45226"
                           xFract="0.503693"
                           y3="4.80398"
                           yFract="0.54348378"
                           z3="4.11951"
                           zFract="0.49785446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76919"
                           xFract="0.31328395"
                           y3="2.97795"
                           yFract="0.33690138"
                           z3="5.39832"
                           zFract="0.65240227"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33778"
                           xFract="0.49074165"
                           y3="4.63482"
                           yFract="0.52434637"
                           z3="6.53969"
                           zFract="0.79034007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00706"
                           xFract="0.34019466"
                           y3="5.85736"
                           yFract="0.66265474"
                           z3="0.11103"
                           zFract="0.01341829"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.67997"
                           xFract="0.52945428"
                           y3="7.1215"
                           yFract="0.80566941"
                           z3="1.52062"
                           zFract="0.18377124"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87007"
                           xFract="0.32469671"
                           y3="5.9648"
                           yFract="0.67480964"
                           z3="2.78669"
                           zFract="0.33677938"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65113"
                           xFract="0.52619155"
                           y3="7.14826"
                           yFract="0.80869682"
                           z3="3.96594"
                           zFract="0.47929509"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7376"
                           xFract="0.30971011"
                           y3="6.18961"
                           yFract="0.70024284"
                           z3="5.55816"
                           zFract="0.67171939"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44036"
                           xFract="0.50234672"
                           y3="7.38167"
                           yFract="0.83510295"
                           z3="7.08327"
                           zFract="0.85603325"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7987"
                           xFract="0.65601842"
                           y3="0.07141"
                           yFract="0.00807875"
                           z3="8.1766"
                           zFract="0.98816528"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24327"
                           xFract="0.81944549"
                           y3="1.74356"
                           yFract="0.1972524"
                           z3="1.37783"
                           zFract="0.16651466"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84579"
                           xFract="0.66134581"
                           y3="0.10591"
                           yFract="0.01198181"
                           z3="2.51391"
                           zFract="0.30381315"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.45003"
                           xFract="0.84283666"
                           y3="1.66666"
                           yFract="0.18855255"
                           z3="4.12091"
                           zFract="0.49802365"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74566"
                           xFract="0.6500179"
                           y3="0.18488"
                           yFract="0.02091584"
                           z3="5.4352"
                           zFract="0.65685932"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32759"
                           xFract="0.82898478"
                           y3="1.57593"
                           yFract="0.17828808"
                           z3="6.59472"
                           zFract="0.7969906"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78779"
                           xFract="0.65478415"
                           y3="2.99961"
                           yFract="0.33935182"
                           z3="8.0849"
                           zFract="0.97708308"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54145"
                           xFract="0.85317918"
                           y3="4.2619"
                           yFract="0.48215719"
                           z3="1.18689"
                           zFract="0.14343902"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87189"
                           xFract="0.66429855"
                           y3="3.14404"
                           yFract="0.35569147"
                           z3="2.85204"
                           zFract="0.34467712"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43185"
                           xFract="0.84077992"
                           y3="4.22331"
                           yFract="0.47779143"
                           z3="4.48011"
                           zFract="0.54143399"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.47127"
                           xFract="0.61897562"
                           y3="2.77674"
                           yFract="0.3141381"
                           z3="5.5974"
                           zFract="0.67646165"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64752"
                           xFract="0.86517909"
                           y3="4.01568"
                           yFract="0.45430184"
                           z3="6.81804"
                           zFract="0.82397946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15515"
                           xFract="0.69634432"
                           y3="5.82967"
                           yFract="0.65952212"
                           z3="8.13159"
                           zFract="0.9827257"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29672"
                           xFract="0.82549239"
                           y3="7.52241"
                           yFract="0.85102515"
                           z3="1.22437"
                           zFract="0.14796858"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1426"
                           xFract="0.69492451"
                           y3="5.61859"
                           yFract="0.63564222"
                           z3="2.70786"
                           zFract="0.32725256"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22826"
                           xFract="0.81774738"
                           y3="7.55875"
                           yFract="0.85513636"
                           z3="4.2039"
                           zFract="0.50805323"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08502"
                           xFract="0.68841037"
                           y3="6.08532"
                           yFract="0.68844431"
                           z3="5.57033"
                           zFract="0.67319017"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53658"
                           xFract="0.85262823"
                           y3="7.75522"
                           yFract="0.8773634"
                           z3="6.86028"
                           zFract="0.82908428"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s8;s8s9;s4s6s9s10;s7s10s11;;;;s5s14;s10s12s16;s5s17;s14;;s14s16s19;s4;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s14s25s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s20s22s38;s3;s22s24s40;s37s40s41;s24s30s42;s15s38;s22s26s28s38s40s44;s15s40s45;s22s24s30s41s42s43s46;s13s42s43s46;s13s36;s15s32;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80517"
                           xFract="0.99614633"
                           y3="0.06201"
                           yFract="0.00701531"
                           z3="0.27737"
                           zFract="0.03352095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58274"
                           xFract="0.17905851"
                           y3="1.24875"
                           yFract="0.14127356"
                           z3="1.5820"
                           zFract="0.19118918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59004"
                           xFract="0.97180825"
                           y3="0.09411"
                           yFract="0.01064685"
                           z3="2.85526"
                           zFract="0.34506626"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64107"
                           xFract="0.1856575"
                           y3="1.06959"
                           yFract="0.12100484"
                           z3="4.02101"
                           zFract="0.48595045"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13522"
                           xFract="0.01529771"
                           y3="8.69006"
                           yFract="0.98312371"
                           z3="5.48529"
                           zFract="0.66291284"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66109"
                           xFract="0.1879224"
                           y3="1.21385"
                           yFract="0.13732526"
                           z3="6.84903"
                           zFract="0.82772469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19995"
                           xFract="0.02262074"
                           y3="2.67677"
                           yFract="0.30282829"
                           z3="8.16538"
                           zFract="0.98680931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.17906"
                           xFract="0.13338939"
                           y3="4.36974"
                           yFract="0.49435734"
                           z3="1.56122"
                           zFract="0.18867786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0026"
                           xFract="0.00029414"
                           y3="2.96205"
                           yFract="0.33510259"
                           z3="2.81274"
                           zFract="0.3399276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19666"
                           xFract="0.13538052"
                           y3="4.52531"
                           yFract="0.51195729"
                           z3="4.23383"
                           zFract="0.51167035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.43509"
                           xFract="0.04922259"
                           y3="2.64017"
                           yFract="0.29868766"
                           z3="5.42086"
                           zFract="0.65512629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41187"
                           xFract="0.15972765"
                           y3="4.42009"
                           yFract="0.50005354"
                           z3="6.77658"
                           zFract="0.8189689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75661"
                           xFract="0.99065264"
                           y3="5.86737"
                           yFract="0.66378719"
                           z3="8.15787"
                           zFract="0.98590171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35049"
                           xFract="0.15278361"
                           y3="7.17399"
                           yFract="0.8116077"
                           z3="1.36095"
                           zFract="0.16447466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.50291"
                           xFract="0.96195106"
                           y3="5.98713"
                           yFract="0.67733588"
                           z3="2.93105"
                           zFract="0.3542257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2814"
                           xFract="0.14496732"
                           y3="7.50114"
                           yFract="0.84861883"
                           z3="3.94235"
                           zFract="0.47644417"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15653"
                           xFract="0.01770855"
                           y3="5.99726"
                           yFract="0.67848191"
                           z3="5.80723"
                           zFract="0.7018202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36794"
                           xFract="0.15475776"
                           y3="7.47921"
                           yFract="0.84613785"
                           z3="7.2395"
                           zFract="0.87491409"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93196"
                           xFract="0.33169844"
                           y3="8.7326"
                           yFract="0.98793634"
                           z3="0.12935"
                           zFract="0.01563231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34516"
                           xFract="0.49157656"
                           y3="1.4616"
                           yFract="0.1653537"
                           z3="1.30863"
                           zFract="0.15815164"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13157"
                           xFract="0.35428072"
                           y3="8.59405"
                           yFract="0.9722619"
                           z3="2.69413"
                           zFract="0.32559325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24108"
                           xFract="0.47980178"
                           y3="1.42776"
                           yFract="0.16152532"
                           z3="4.00725"
                           zFract="0.48428752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01339"
                           xFract="0.34091078"
                           y3="8.68227"
                           yFract="0.98224241"
                           z3="5.3456"
                           zFract="0.64603091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32403"
                           xFract="0.48918608"
                           y3="1.52202"
                           yFract="0.17218914"
                           z3="7.00048"
                           zFract="0.84602785"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9251"
                           xFract="0.33092236"
                           y3="3.23683"
                           yFract="0.36618899"
                           z3="0.26408"
                           zFract="0.03191482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52571"
                           xFract="0.51200254"
                           y3="4.50062"
                           yFract="0.50916406"
                           z3="1.52927"
                           zFract="0.18481661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01358"
                           xFract="0.34093228"
                           y3="2.91131"
                           yFract="0.32936227"
                           z3="2.84989"
                           zFract="0.34441728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44552"
                           xFract="0.50293049"
                           y3="4.82072"
                           yFract="0.54537761"
                           z3="4.10498"
                           zFract="0.49609847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78764"
                           xFract="0.31537124"
                           y3="2.96082"
                           yFract="0.33496343"
                           z3="5.38691"
                           zFract="0.65102334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34248"
                           xFract="0.49127337"
                           y3="4.61392"
                           yFract="0.52198191"
                           z3="6.54627"
                           zFract="0.79113528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02578"
                           xFract="0.34231249"
                           y3="5.88258"
                           yFract="0.66550793"
                           z3="0.10416"
                           zFract="0.01258803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.66526"
                           xFract="0.52779011"
                           y3="7.10363"
                           yFract="0.80364774"
                           z3="1.51548"
                           zFract="0.18315005"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87276"
                           xFract="0.32500103"
                           y3="5.9656"
                           yFract="0.67490015"
                           z3="2.76344"
                           zFract="0.33396956"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63913"
                           xFract="0.52483397"
                           y3="7.14677"
                           yFract="0.80852825"
                           z3="3.96378"
                           zFract="0.47903405"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73317"
                           xFract="0.30920894"
                           y3="6.19139"
                           yFract="0.70044422"
                           z3="5.56694"
                           zFract="0.67278048"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44199"
                           xFract="0.50253113"
                           y3="7.37101"
                           yFract="0.83389697"
                           z3="7.07962"
                           zFract="0.85559214"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81056"
                           xFract="0.65736017"
                           y3="0.08086"
                           yFract="0.00914785"
                           z3="8.16023"
                           zFract="0.98618692"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23465"
                           xFract="0.81847029"
                           y3="1.74463"
                           yFract="0.19737345"
                           z3="1.36826"
                           zFract="0.1653581"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85188"
                           xFract="0.66203478"
                           y3="0.10285"
                           yFract="0.01163562"
                           z3="2.51506"
                           zFract="0.30395213"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4514"
                           xFract="0.84299165"
                           y3="1.66133"
                           yFract="0.18794955"
                           z3="4.11896"
                           zFract="0.49778799"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7516"
                           xFract="0.6506899"
                           y3="0.19308"
                           yFract="0.02184352"
                           z3="5.43625"
                           zFract="0.65698622"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31752"
                           xFract="0.82784554"
                           y3="1.56866"
                           yFract="0.17746561"
                           z3="6.59416"
                           zFract="0.79692292"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7839"
                           xFract="0.65434407"
                           y3="2.98666"
                           yFract="0.33788676"
                           z3="8.09018"
                           zFract="0.97772118"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53987"
                           xFract="0.85300043"
                           y3="4.26242"
                           yFract="0.48221602"
                           z3="1.1906"
                           zFract="0.14388738"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86453"
                           xFract="0.6634659"
                           y3="3.14346"
                           yFract="0.35562586"
                           z3="2.83714"
                           zFract="0.34287641"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43611"
                           xFract="0.84126186"
                           y3="4.22218"
                           yFract="0.47766359"
                           z3="4.47528"
                           zFract="0.54085027"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.46565"
                           xFract="0.61833981"
                           y3="2.77873"
                           yFract="0.31436323"
                           z3="5.5983"
                           zFract="0.67657042"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64718"
                           xFract="0.86514063"
                           y3="4.02044"
                           yFract="0.45484034"
                           z3="6.81857"
                           zFract="0.82404351"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15945"
                           xFract="0.69683078"
                           y3="5.83501"
                           yFract="0.66012624"
                           z3="8.13643"
                           zFract="0.98331062"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29945"
                           xFract="0.82580124"
                           y3="7.52088"
                           yFract="0.85085206"
                           z3="1.21756"
                           zFract="0.14714558"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14471"
                           xFract="0.69516322"
                           y3="5.62717"
                           yFract="0.63661289"
                           z3="2.70999"
                           zFract="0.32750997"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21261"
                           xFract="0.81597686"
                           y3="7.55278"
                           yFract="0.85446097"
                           z3="4.20702"
                           zFract="0.50843029"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07275"
                           xFract="0.68702224"
                           y3="6.08148"
                           yFract="0.68800988"
                           z3="5.57456"
                           zFract="0.67370137"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53413"
                           xFract="0.85235106"
                           y3="7.75296"
                           yFract="0.87710773"
                           z3="6.86115"
                           zFract="0.82918942"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.80234"
                           xFract="0.99582617"
                           y3="0.05854"
                           yFract="0.00662275"
                           z3="0.27662"
                           zFract="0.03343031"/>
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                           xFract="0.18092293"
                           y3="1.23639"
                           yFract="0.13987525"
                           z3="1.58628"
                           zFract="0.19170643"/>
                     <atom elementType="Cu"
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                           x3="8.57591"
                           xFract="0.97020969"
                           y3="0.09314"
                           yFract="0.01053711"
                           z3="2.84819"
                           zFract="0.34421183"/>
                     <atom elementType="Cu"
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                           x3="1.62661"
                           xFract="0.18402161"
                           y3="1.07751"
                           yFract="0.12190084"
                           z3="4.01841"
                           zFract="0.48563624"/>
                     <atom elementType="Cu"
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                           x3="0.13978"
                           xFract="0.01581359"
                           y3="8.69291"
                           yFract="0.98344613"
                           z3="5.50379"
                           zFract="0.66514862"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65449"
                           xFract="0.18717573"
                           y3="1.21007"
                           yFract="0.13689762"
                           z3="6.85991"
                           zFract="0.82903957"/>
                     <atom elementType="Cu"
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                           x3="0.1904"
                           xFract="0.02154033"
                           y3="2.68087"
                           yFract="0.30329213"
                           z3="8.16374"
                           zFract="0.98661112"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.18843"
                           xFract="0.13444944"
                           y3="4.37253"
                           yFract="0.49467298"
                           z3="1.55006"
                           zFract="0.18732914"/>
                     <atom elementType="Cu"
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                           x3="0.00411"
                           xFract="0.00046497"
                           y3="2.94535"
                           yFract="0.33321328"
                           z3="2.81261"
                           zFract="0.33991189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.20346"
                           xFract="0.13614981"
                           y3="4.53138"
                           yFract="0.512644"
                           z3="4.22875"
                           zFract="0.51105642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.43391"
                           xFract="0.0490891"
                           y3="2.64333"
                           yFract="0.29904516"
                           z3="5.43429"
                           zFract="0.65674935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41649"
                           xFract="0.16025032"
                           y3="4.41526"
                           yFract="0.49950711"
                           z3="6.78238"
                           zFract="0.81966984"/>
                     <atom elementType="Cu"
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                           xFract="0.99008245"
                           y3="5.87324"
                           yFract="0.66445128"
                           z3="8.16424"
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                           xFract="0.15346693"
                           y3="7.17696"
                           yFract="0.81194371"
                           z3="1.35587"
                           zFract="0.16386073"/>
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                           xFract="0.96058442"
                           y3="5.9854"
                           yFract="0.67714016"
                           z3="2.92365"
                           zFract="0.35333139"/>
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                           y3="7.51753"
                           yFract="0.85047306"
                           z3="3.9434"
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                           xFract="0.0182957"
                           y3="5.98427"
                           yFract="0.67701232"
                           z3="5.80539"
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                           xFract="0.15508924"
                           y3="7.48687"
                           yFract="0.84700444"
                           z3="7.25438"
                           zFract="0.87671238"/>
                     <atom elementType="Cu"
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                           xFract="0.33206725"
                           y3="8.73904"
                           yFract="0.98866491"
                           z3="0.13677"
                           zFract="0.01652904"/>
                     <atom elementType="Cu"
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                           xFract="0.49285043"
                           y3="1.46604"
                           yFract="0.16585601"
                           z3="1.30306"
                           zFract="0.15747849"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13087"
                           xFract="0.35420153"
                           y3="8.59772"
                           yFract="0.9726771"
                           z3="2.68632"
                           zFract="0.32464939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24947"
                           xFract="0.48075096"
                           y3="1.41785"
                           yFract="0.16040418"
                           z3="4.00661"
                           zFract="0.48421017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00922"
                           xFract="0.34043902"
                           y3="8.69681"
                           yFract="0.98388735"
                           z3="5.3498"
                           zFract="0.64653849"/>
                     <atom elementType="Cu"
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                           xFract="0.48900846"
                           y3="1.51191"
                           yFract="0.17104537"
                           z3="7.01662"
                           zFract="0.84797841"/>
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                           xFract="0.33192245"
                           y3="3.24005"
                           yFract="0.36655328"
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                           zFract="0.03388472"/>
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                           xFract="0.51187018"
                           y3="4.51451"
                           yFract="0.51073546"
                           z3="1.52856"
                           zFract="0.18473081"/>
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                           xFract="0.34073656"
                           y3="2.91449"
                           yFract="0.32972203"
                           z3="2.86032"
                           zFract="0.34567778"/>
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                           xFract="0.50211254"
                           y3="4.83497"
                           yFract="0.54698974"
                           z3="4.09169"
                           zFract="0.49449233"/>
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                           xFract="0.31759428"
                           y3="2.9439"
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                           z3="5.37572"
                           zFract="0.649671"/>
                     <atom elementType="Cu"
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                           xFract="0.49175418"
                           y3="4.59353"
                           yFract="0.51967515"
                           z3="6.5544"
                           zFract="0.79211782"/>
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                           y3="5.9068"
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                           y3="5.96576"
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                           zFract="0.47888781"/>
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s8;s8s9;s4s6s9s10;s7s10s11;;;;s5s14;s10s12s16;s5s17;s14;;s14s16s19;s4;s16s21;s6;s8s20;s25;s2s4s8s20s22s25s26;s26;s4s6s10s11s12s22s24s27;s28s29;s14s25s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s20s22s38;s3;s22s24s40;s37s40s41;s24s30s42;s15s38;s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80003"
                           xFract="0.99556483"
                           y3="0.05712"
                           yFract="0.0064621"
                           z3="0.2750"
                           zFract="0.03323453"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61516"
                           xFract="0.18272625"
                           y3="1.22566"
                           yFract="0.13866134"
                           z3="1.5900"
                           zFract="0.19215601"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5621"
                           xFract="0.96864734"
                           y3="0.09199"
                           yFract="0.01040701"
                           z3="2.83959"
                           zFract="0.3431725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61185"
                           xFract="0.18235178"
                           y3="1.08746"
                           yFract="0.1230265"
                           z3="4.0155"
                           zFract="0.48528456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14434"
                           xFract="0.01632947"
                           y3="8.69769"
                           yFract="0.9839869"
                           z3="5.52161"
                           zFract="0.66730222"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64837"
                           xFract="0.18648336"
                           y3="1.20667"
                           yFract="0.13651297"
                           z3="6.87141"
                           zFract="0.83042937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1816"
                           xFract="0.02054477"
                           y3="2.68457"
                           yFract="0.30371072"
                           z3="8.16285"
                           zFract="0.98650356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.19902"
                           xFract="0.13564751"
                           y3="4.37687"
                           yFract="0.49516398"
                           z3="1.5382"
                           zFract="0.18589583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00587"
                           xFract="0.00066408"
                           y3="2.92778"
                           yFract="0.33122555"
                           z3="2.81273"
                           zFract="0.33992639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21145"
                           xFract="0.13705374"
                           y3="4.53793"
                           yFract="0.51338501"
                           z3="4.22273"
                           zFract="0.51032889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.43124"
                           xFract="0.04878704"
                           y3="2.64633"
                           yFract="0.29938456"
                           z3="5.44767"
                           zFract="0.65836636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42261"
                           xFract="0.16094269"
                           y3="4.40958"
                           yFract="0.49886452"
                           z3="6.78972"
                           zFract="0.8205569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74609"
                           xFract="0.98946249"
                           y3="5.87871"
                           yFract="0.66507011"
                           z3="8.17141"
                           zFract="0.98753806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36199"
                           xFract="0.15408463"
                           y3="7.18042"
                           yFract="0.81233514"
                           z3="1.35202"
                           zFract="0.16339545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.47989"
                           xFract="0.95934676"
                           y3="5.98329"
                           yFract="0.67690145"
                           z3="2.91569"
                           zFract="0.3523694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29873"
                           xFract="0.1469279"
                           y3="7.53164"
                           yFract="0.85206936"
                           z3="3.94408"
                           zFract="0.47665325"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16476"
                           xFract="0.01863963"
                           y3="5.97295"
                           yFract="0.67573167"
                           z3="5.80146"
                           zFract="0.70112288"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37452"
                           xFract="0.15550217"
                           y3="7.49432"
                           yFract="0.84784727"
                           z3="7.26747"
                           zFract="0.87829435"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93961"
                           xFract="0.3325639"
                           y3="8.74504"
                           yFract="0.9893437"
                           z3="0.14445"
                           zFract="0.01745719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36754"
                           xFract="0.49410845"
                           y3="1.47144"
                           yFract="0.16646692"
                           z3="1.29784"
                           zFract="0.15684764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13035"
                           xFract="0.3541427"
                           y3="8.60066"
                           yFract="0.97300971"
                           z3="2.67825"
                           zFract="0.3236741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25899"
                           xFract="0.48182798"
                           y3="1.40777"
                           yFract="0.15926381"
                           z3="4.00611"
                           zFract="0.48414975"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00622"
                           xFract="0.34009963"
                           y3="8.70996"
                           yFract="0.98537503"
                           z3="5.35537"
                           zFract="0.64721164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31825"
                           xFract="0.48853218"
                           y3="1.50082"
                           yFract="0.16979074"
                           z3="7.03278"
                           zFract="0.84993139"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94237"
                           xFract="0.33287615"
                           y3="3.24255"
                           yFract="0.36683611"
                           z3="0.29529"
                           zFract="0.03568663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52254"
                           xFract="0.51164391"
                           y3="4.52818"
                           yFract="0.51228198"
                           z3="1.52648"
                           zFract="0.18447943"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0090"
                           xFract="0.34041413"
                           y3="2.91937"
                           yFract="0.33027411"
                           z3="2.86979"
                           zFract="0.34682225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43057"
                           xFract="0.50123916"
                           y3="4.84663"
                           yFract="0.54830885"
                           z3="4.07977"
                           zFract="0.49305177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82785"
                           xFract="0.31992027"
                           y3="2.92727"
                           yFract="0.33116786"
                           z3="5.36488"
                           zFract="0.64836095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35043"
                           xFract="0.49217277"
                           y3="4.5738"
                           yFract="0.51744306"
                           z3="6.5640"
                           zFract="0.793278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.06055"
                           xFract="0.34624609"
                           y3="5.92984"
                           yFract="0.67085455"
                           z3="0.08974"
                           zFract="0.01084533"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63655"
                           xFract="0.52454209"
                           y3="7.06965"
                           yFract="0.79980351"
                           z3="1.50065"
                           zFract="0.18135781"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87513"
                           xFract="0.32526915"
                           y3="5.96529"
                           yFract="0.67486508"
                           z3="2.71776"
                           zFract="0.328449"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61563"
                           xFract="0.52217537"
                           y3="7.14886"
                           yFract="0.8087647"
                           z3="3.9623"
                           zFract="0.47885518"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72521"
                           xFract="0.30830841"
                           y3="6.1942"
                           yFract="0.70076212"
                           z3="5.58284"
                           zFract="0.67470204"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44524"
                           xFract="0.50289881"
                           y3="7.34864"
                           yFract="0.8313662"
                           z3="7.06884"
                           zFract="0.85428935"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83607"
                           xFract="0.66024616"
                           y3="0.10073"
                           yFract="0.01139578"
                           z3="8.13025"
                           zFract="0.98256375"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21855"
                           xFract="0.81664886"
                           y3="1.74479"
                           yFract="0.19739155"
                           z3="1.34861"
                           zFract="0.16298334"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86491"
                           xFract="0.66350889"
                           y3="0.09726"
                           yFract="0.01100322"
                           z3="2.52186"
                           zFract="0.30477393"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44867"
                           xFract="0.8426828"
                           y3="1.64921"
                           yFract="0.1865784"
                           z3="4.11765"
                           zFract="0.49762967"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76194"
                           xFract="0.65185969"
                           y3="0.20641"
                           yFract="0.02335157"
                           z3="5.43865"
                           zFract="0.65727627"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30023"
                           xFract="0.82588948"
                           y3="1.55293"
                           yFract="0.17568605"
                           z3="6.59685"
                           zFract="0.79724802"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77632"
                           xFract="0.65348653"
                           y3="2.96421"
                           yFract="0.33534695"
                           z3="8.10259"
                           zFract="0.97922097"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53512"
                           xFract="0.85246306"
                           y3="4.26276"
                           yFract="0.48225449"
                           z3="1.19836"
                           zFract="0.1448252"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85038"
                           xFract="0.66186508"
                           y3="3.13889"
                           yFract="0.35510885"
                           z3="2.80985"
                           zFract="0.33957834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44383"
                           xFract="0.84213524"
                           y3="4.22102"
                           yFract="0.47753236"
                           z3="4.4640"
                           zFract="0.53948705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.45983"
                           xFract="0.61768139"
                           y3="2.78716"
                           yFract="0.31531693"
                           z3="5.59337"
                           zFract="0.67597462"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64405"
                           xFract="0.86478652"
                           y3="4.03284"
                           yFract="0.45624318"
                           z3="6.82031"
                           zFract="0.82425379"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16638"
                           xFract="0.69761479"
                           y3="5.84402"
                           yFract="0.66114556"
                           z3="8.14486"
                           zFract="0.98432941"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30328"
                           xFract="0.82623454"
                           y3="7.51314"
                           yFract="0.84997641"
                           z3="1.20737"
                           zFract="0.14591409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15318"
                           xFract="0.69612145"
                           y3="5.64711"
                           yFract="0.63886874"
                           z3="2.71528"
                           zFract="0.32814928"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.18247"
                           xFract="0.81256706"
                           y3="7.54121"
                           yFract="0.85315203"
                           z3="4.21205"
                           zFract="0.50903818"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04927"
                           xFract="0.6843659"
                           y3="6.0710"
                           yFract="0.68682426"
                           z3="5.58578"
                           zFract="0.67505734"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52356"
                           xFract="0.85115525"
                           y3="7.74403"
                           yFract="0.87609746"
                           z3="6.86553"
                           zFract="0.82971876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s8;s8s9;s4s6s9s10;s7s10s11;;;;s5s14;s10s12s16;s5s17;s14;;s14s16s19;s4;s16s21;;s8s20;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s20s22s38;s3;s22s24s40;s37s40s41;s24s30s42;s15s38;s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7982"
                           xFract="0.9953578"
                           y3="0.0578"
                           yFract="0.00653903"
                           z3="0.27254"
                           zFract="0.03293723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63035"
                           xFract="0.18444473"
                           y3="1.21664"
                           yFract="0.13764089"
                           z3="1.59313"
                           zFract="0.19253428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5487"
                           xFract="0.96713137"
                           y3="0.0906"
                           yFract="0.01024976"
                           z3="2.82955"
                           zFract="0.34195914"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59687"
                           xFract="0.18065707"
                           y3="1.09932"
                           yFract="0.12436825"
                           z3="4.01232"
                           zFract="0.48490024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14884"
                           xFract="0.01683856"
                           y3="8.70426"
                           yFract="0.98473018"
                           z3="5.53862"
                           zFract="0.66935792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64275"
                           xFract="0.18584756"
                           y3="1.20376"
                           yFract="0.13618375"
                           z3="6.88353"
                           zFract="0.83189411"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17355"
                           xFract="0.01963406"
                           y3="2.68783"
                           yFract="0.30407953"
                           z3="8.16274"
                           zFract="0.98649026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.21058"
                           xFract="0.13695531"
                           y3="4.38262"
                           yFract="0.49581448"
                           z3="1.52581"
                           zFract="0.18439846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00804"
                           xFract="0.00090958"
                           y3="2.90958"
                           yFract="0.32916655"
                           z3="2.81293"
                           zFract="0.33995056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22058"
                           xFract="0.13808663"
                           y3="4.54481"
                           yFract="0.51416336"
                           z3="4.21581"
                           zFract="0.50949259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.42719"
                           xFract="0.04832885"
                           y3="2.64925"
                           yFract="0.2997149"
                           z3="5.46094"
                           zFract="0.65997008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43027"
                           xFract="0.16180928"
                           y3="4.40307"
                           yFract="0.49812803"
                           z3="6.79857"
                           zFract="0.82162645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74023"
                           xFract="0.98879954"
                           y3="5.88378"
                           yFract="0.66564369"
                           z3="8.17927"
                           zFract="0.98848796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3668"
                           xFract="0.15462879"
                           y3="7.18438"
                           yFract="0.81278314"
                           z3="1.34948"
                           zFract="0.16308848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.47029"
                           xFract="0.95826069"
                           y3="5.98091"
                           yFract="0.6766322"
                           z3="2.90724"
                           zFract="0.35134819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30845"
                           xFract="0.14802754"
                           y3="7.54347"
                           yFract="0.85340771"
                           z3="3.94438"
                           zFract="0.4766895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16573"
                           xFract="0.01874936"
                           y3="5.9634"
                           yFract="0.67465126"
                           z3="5.79561"
                           zFract="0.70041589"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37883"
                           xFract="0.15598977"
                           y3="7.50141"
                           yFract="0.84864938"
                           z3="7.2786"
                           zFract="0.87963944"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94522"
                           xFract="0.33319857"
                           y3="8.75051"
                           yFract="0.98996253"
                           z3="0.15228"
                           zFract="0.01840347"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37851"
                           xFract="0.49534951"
                           y3="1.47772"
                           yFract="0.16717739"
                           z3="1.29311"
                           zFract="0.15627601"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13009"
                           xFract="0.35411328"
                           y3="8.60286"
                           yFract="0.9732586"
                           z3="2.67004"
                           zFract="0.3226819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26956"
                           xFract="0.48302378"
                           y3="1.39756"
                           yFract="0.15810873"
                           z3="4.00559"
                           zFract="0.4840869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00433"
                           xFract="0.33988581"
                           y3="8.72176"
                           yFract="0.98670999"
                           z3="5.36225"
                           zFract="0.64804311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31149"
                           xFract="0.48776741"
                           y3="1.48898"
                           yFract="0.16845126"
                           z3="7.04865"
                           zFract="0.85184933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95036"
                           xFract="0.33378007"
                           y3="3.24429"
                           yFract="0.36703296"
                           z3="0.30875"
                           zFract="0.03731331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51984"
                           xFract="0.51133845"
                           y3="4.54154"
                           yFract="0.51379342"
                           z3="1.52309"
                           zFract="0.18406974"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00514"
                           xFract="0.33997744"
                           y3="2.92586"
                           yFract="0.33100834"
                           z3="2.87829"
                           zFract="0.3478495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42238"
                           xFract="0.50031261"
                           y3="4.85563"
                           yFract="0.54932704"
                           z3="4.06931"
                           zFract="0.49178765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84907"
                           xFract="0.32232093"
                           y3="2.91097"
                           yFract="0.3293238"
                           z3="5.35451"
                           zFract="0.64710771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35347"
                           xFract="0.49251669"
                           y3="4.55483"
                           yFract="0.51529694"
                           z3="6.57502"
                           zFract="0.7946098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.07626"
                           xFract="0.34802339"
                           y3="5.95147"
                           yFract="0.67330159"
                           z3="0.08209"
                           zFract="0.00992081"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62306"
                           xFract="0.52301594"
                           y3="7.05415"
                           yFract="0.79804997"
                           z3="1.49123"
                           zFract="0.18021937"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87457"
                           xFract="0.3252058"
                           y3="5.96421"
                           yFract="0.67474289"
                           z3="2.69559"
                           zFract="0.32576969"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60415"
                           xFract="0.52087661"
                           y3="7.1526"
                           yFract="0.80918781"
                           z3="3.96297"
                           zFract="0.47893616"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72173"
                           xFract="0.30791471"
                           y3="6.19524"
                           yFract="0.70087978"
                           z3="5.58999"
                           zFract="0.67556613"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44705"
                           xFract="0.50310358"
                           y3="7.33741"
                           yFract="0.83009573"
                           z3="7.06174"
                           zFract="0.85343129"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8496"
                           xFract="0.66177684"
                           y3="0.11082"
                           yFract="0.01253729"
                           z3="8.11684"
                           zFract="0.98094312"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21118"
                           xFract="0.81581508"
                           y3="1.74385"
                           yFract="0.19728521"
                           z3="1.33864"
                           zFract="0.16177844"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87166"
                           xFract="0.66427253"
                           y3="0.09454"
                           yFract="0.0106955"
                           z3="2.52723"
                           zFract="0.30542291"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44459"
                           xFract="0.84222122"
                           y3="1.64258"
                           yFract="0.18582833"
                           z3="4.11838"
                           zFract="0.49771789"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76617"
                           xFract="0.65233824"
                           y3="0.2114"
                           yFract="0.0239161"
                           z3="5.43996"
                           zFract="0.65743458"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29319"
                           xFract="0.82509304"
                           y3="1.5448"
                           yFract="0.17476628"
                           z3="6.60007"
                           zFract="0.79763716"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77273"
                           xFract="0.65308038"
                           y3="2.95491"
                           yFract="0.33429482"
                           z3="8.10958"
                           zFract="0.98006573"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53204"
                           xFract="0.85211461"
                           y3="4.26254"
                           yFract="0.4822296"
                           z3="1.20245"
                           zFract="0.14531949"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84363"
                           xFract="0.66110144"
                           y3="3.13502"
                           yFract="0.35467102"
                           z3="2.79757"
                           zFract="0.33809426"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44727"
                           xFract="0.84252441"
                           y3="4.22092"
                           yFract="0.47752104"
                           z3="4.45757"
                           zFract="0.53870997"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.45951"
                           xFract="0.61764518"
                           y3="2.79316"
                           yFract="0.31599573"
                           z3="5.58779"
                           zFract="0.67530026"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64117"
                           xFract="0.8644607"
                           y3="4.04038"
                           yFract="0.45709619"
                           z3="6.82146"
                           zFract="0.82439277"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16899"
                           xFract="0.69791006"
                           y3="5.84762"
                           yFract="0.66155284"
                           z3="8.14838"
                           zFract="0.98475482"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30423"
                           xFract="0.82634201"
                           y3="7.50706"
                           yFract="0.84928857"
                           z3="1.20403"
                           zFract="0.14551044"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15926"
                           xFract="0.69680929"
                           y3="5.65832"
                           yFract="0.64013695"
                           z3="2.7184"
                           zFract="0.32852634"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.16826"
                           xFract="0.81095946"
                           y3="7.53569"
                           yFract="0.85252754"
                           z3="4.21404"
                           zFract="0.50927868"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03809"
                           xFract="0.68310109"
                           y3="6.06434"
                           yFract="0.6860708"
                           z3="5.59265"
                           zFract="0.6758876"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5156"
                           xFract="0.85025472"
                           y3="7.73725"
                           yFract="0.87533042"
                           z3="6.86885"
                           zFract="0.83011999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s8;s9;s4s6s10;s7s10s11;;;;s5s14;s10s12s16;s5s17;s14;;s14s16s19;s4;s16;s6;s8s20;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s20s22s38;s3;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79683"
                           xFract="0.99520281"
                           y3="0.06058"
                           yFract="0.00685354"
                           z3="0.26931"
                           zFract="0.03254688"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64462"
                           xFract="0.18605912"
                           y3="1.20943"
                           yFract="0.13682521"
                           z3="1.59563"
                           zFract="0.19283641"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53577"
                           xFract="0.96566857"
                           y3="0.0889"
                           yFract="0.01005743"
                           z3="2.81819"
                           zFract="0.34058625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58174"
                           xFract="0.17894538"
                           y3="1.11294"
                           yFract="0.12590911"
                           z3="4.00891"
                           zFract="0.48448814"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15322"
                           xFract="0.01733408"
                           y3="8.71245"
                           yFract="0.98565673"
                           z3="5.55473"
                           zFract="0.67130486"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63768"
                           xFract="0.18527398"
                           y3="1.20142"
                           yFract="0.13591903"
                           z3="6.89628"
                           zFract="0.83343498"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16627"
                           xFract="0.01881045"
                           y3="2.69065"
                           yFract="0.30439857"
                           z3="8.16343"
                           zFract="0.98657365"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.22286"
                           xFract="0.13834457"
                           y3="4.38962"
                           yFract="0.49660641"
                           z3="1.51305"
                           zFract="0.18285638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01074"
                           xFract="0.00121504"
                           y3="2.89096"
                           yFract="0.32706003"
                           z3="2.81306"
                           zFract="0.33996627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.23082"
                           xFract="0.13924511"
                           y3="4.55188"
                           yFract="0.5149632"
                           z3="4.2080"
                           zFract="0.50854873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.42187"
                           xFract="0.04772699"
                           y3="2.65216"
                           yFract="0.30004412"
                           z3="5.47404"
                           zFract="0.66155325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43942"
                           xFract="0.16284444"
                           y3="4.39581"
                           yFract="0.4973067"
                           z3="6.80884"
                           zFract="0.82286761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73408"
                           xFract="0.98810378"
                           y3="5.88843"
                           yFract="0.66616975"
                           z3="8.18768"
                           zFract="0.98950433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37089"
                           xFract="0.1550915"
                           y3="7.18885"
                           yFract="0.81328884"
                           z3="1.34827"
                           zFract="0.16294225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.46222"
                           xFract="0.95734772"
                           y3="5.97833"
                           yFract="0.67634032"
                           z3="2.89837"
                           zFract="0.35027623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31868"
                           xFract="0.14918488"
                           y3="7.55304"
                           yFract="0.85449038"
                           z3="3.94431"
                           zFract="0.47668104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16473"
                           xFract="0.01863623"
                           y3="5.95562"
                           yFract="0.67377109"
                           z3="5.78803"
                           zFract="0.69949983"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38373"
                           xFract="0.15654412"
                           y3="7.50802"
                           yFract="0.84939718"
                           z3="7.28766"
                           zFract="0.88073436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95212"
                           xFract="0.33397918"
                           y3="8.75535"
                           yFract="0.99051009"
                           z3="0.16018"
                           zFract="0.01935821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.38934"
                           xFract="0.49657473"
                           y3="1.4848"
                           yFract="0.16797837"
                           z3="1.28902"
                           zFract="0.15578172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13017"
                           xFract="0.35412233"
                           y3="8.60433"
                           yFract="0.9734249"
                           z3="2.66183"
                           zFract="0.3216897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28109"
                           xFract="0.48432819"
                           y3="1.38731"
                           yFract="0.15694913"
                           z3="4.00491"
                           zFract="0.48400472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00347"
                           xFract="0.33978851"
                           y3="8.73225"
                           yFract="0.98789674"
                           z3="5.37036"
                           zFract="0.64902323"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30231"
                           xFract="0.48672885"
                           y3="1.47664"
                           yFract="0.16705521"
                           z3="7.06394"
                           zFract="0.85369717"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95793"
                           xFract="0.33463648"
                           y3="3.24527"
                           yFract="0.36714383"
                           z3="0.32073"
                           zFract="0.03876113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51658"
                           xFract="0.51096964"
                           y3="4.55454"
                           yFract="0.51526413"
                           z3="1.51843"
                           zFract="0.18350657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00039"
                           xFract="0.33944007"
                           y3="2.93384"
                           yFract="0.33191113"
                           z3="2.88581"
                           zFract="0.34875832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41374"
                           xFract="0.49933515"
                           y3="4.86193"
                           yFract="0.55003977"
                           z3="4.06036"
                           zFract="0.49070601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87071"
                           xFract="0.32476911"
                           y3="2.89504"
                           yFract="0.32752161"
                           z3="5.34472"
                           zFract="0.64592456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35576"
                           xFract="0.49277576"
                           y3="4.53674"
                           yFract="0.51325039"
                           z3="6.58743"
                           zFract="0.79610958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.09058"
                           xFract="0.34964344"
                           y3="5.97151"
                           yFract="0.67556876"
                           z3="0.07406"
                           zFract="0.00895036"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6105"
                           xFract="0.521595"
                           y3="7.04003"
                           yFract="0.79645254"
                           z3="1.48071"
                           zFract="0.178948"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87275"
                           xFract="0.3249999"
                           y3="5.96252"
                           yFract="0.6745517"
                           z3="2.67408"
                           zFract="0.32317015"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59285"
                           xFract="0.51959822"
                           y3="7.15815"
                           yFract="0.80981569"
                           z3="3.96456"
                           zFract="0.47912831"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71861"
                           xFract="0.30756174"
                           y3="6.19603"
                           yFract="0.70096915"
                           z3="5.59664"
                           zFract="0.67636981"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44914"
                           xFract="0.50334002"
                           y3="7.32648"
                           yFract="0.8288592"
                           z3="7.0535"
                           zFract="0.85243547"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86353"
                           xFract="0.66335277"
                           y3="0.12081"
                           yFract="0.01366747"
                           z3="8.10461"
                           zFract="0.97946509"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20433"
                           xFract="0.81504013"
                           y3="1.7422"
                           yFract="0.19709854"
                           z3="1.32868"
                           zFract="0.16057474"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87846"
                           xFract="0.66504183"
                           y3="0.09177"
                           yFract="0.01038212"
                           z3="2.53374"
                           zFract="0.30620966"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43873"
                           xFract="0.84155826"
                           y3="1.63565"
                           yFract="0.18504433"
                           z3="4.12008"
                           zFract="0.49792334"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7697"
                           xFract="0.65273759"
                           y3="0.21519"
                           yFract="0.02434487"
                           z3="5.44135"
                           zFract="0.65760257"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28732"
                           xFract="0.82442895"
                           y3="1.53671"
                           yFract="0.17385105"
                           z3="6.60452"
                           zFract="0.79817496"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76931"
                           xFract="0.65269347"
                           y3="2.94702"
                           yFract="0.33340221"
                           z3="8.11694"
                           zFract="0.9809552"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52856"
                           xFract="0.85172091"
                           y3="4.26201"
                           yFract="0.48216964"
                           z3="1.20672"
                           zFract="0.14583553"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83709"
                           xFract="0.66036156"
                           y3="3.13022"
                           yFract="0.35412799"
                           z3="2.78625"
                           zFract="0.33672621"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45042"
                           xFract="0.84288078"
                           y3="4.2211"
                           yFract="0.47754141"
                           z3="4.45065"
                           zFract="0.53787367"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.46083"
                           xFract="0.61779452"
                           y3="2.80002"
                           yFract="0.31677181"
                           z3="5.58034"
                           zFract="0.6743999"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63733"
                           xFract="0.86402628"
                           y3="4.04876"
                           yFract="0.45804424"
                           z3="6.82277"
                           zFract="0.82455109"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1710"
                           xFract="0.69813746"
                           y3="5.85053"
                           yFract="0.66188205"
                           z3="8.15141"
                           zFract="0.985121"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30448"
                           xFract="0.8263703"
                           y3="7.49963"
                           yFract="0.848448"
                           z3="1.20186"
                           zFract="0.14524819"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16631"
                           xFract="0.69760687"
                           y3="5.67024"
                           yFract="0.64148549"
                           z3="2.72182"
                           zFract="0.32893966"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15478"
                           xFract="0.80943444"
                           y3="7.53037"
                           yFract="0.85192568"
                           z3="4.21574"
                           zFract="0.50948413"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02729"
                           xFract="0.68187926"
                           y3="6.05671"
                           yFract="0.6852076"
                           z3="5.60025"
                           zFract="0.67680608"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50602"
                           xFract="0.84917092"
                           y3="7.72889"
                           yFract="0.87438464"
                           z3="6.87274"
                           zFract="0.83059011"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s10;s7s10s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79583"
                           xFract="0.99508968"
                           y3="0.06544"
                           yFract="0.00740336"
                           z3="0.26533"
                           zFract="0.03206588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65779"
                           xFract="0.18754907"
                           y3="1.20412"
                           yFract="0.13622448"
                           z3="1.59746"
                           zFract="0.19305757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52341"
                           xFract="0.96427026"
                           y3="0.08687"
                           yFract="0.00982778"
                           z3="2.80563"
                           zFract="0.33906834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56654"
                           xFract="0.17722577"
                           y3="1.12812"
                           yFract="0.12762645"
                           z3="4.00534"
                           zFract="0.48405669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1574"
                           xFract="0.01780697"
                           y3="8.72207"
                           yFract="0.98674506"
                           z3="5.56987"
                           zFract="0.67313458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63319"
                           xFract="0.18476602"
                           y3="1.19976"
                           yFract="0.13573123"
                           z3="6.90967"
                           zFract="0.8350532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15975"
                           xFract="0.01807283"
                           y3="2.69304"
                           yFract="0.30466895"
                           z3="8.16493"
                           zFract="0.98675493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.23563"
                           xFract="0.13978927"
                           y3="4.39773"
                           yFract="0.49752391"
                           z3="1.50004"
                           zFract="0.18128409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01409"
                           xFract="0.00159403"
                           y3="2.87213"
                           yFract="0.32492976"
                           z3="2.81301"
                           zFract="0.33996023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24213"
                           xFract="0.14052463"
                           y3="4.55901"
                           yFract="0.51576983"
                           z3="4.19934"
                           zFract="0.50750214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.41541"
                           xFract="0.04699616"
                           y3="2.65513"
                           yFract="0.30038012"
                           z3="5.4869"
                           zFract="0.66310742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4500"
                           xFract="0.16404137"
                           y3="4.3879"
                           yFract="0.49641182"
                           z3="6.82041"
                           zFract="0.82426588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72773"
                           xFract="0.98738539"
                           y3="5.89266"
                           yFract="0.6666483"
                           z3="8.19651"
                           zFract="0.99057146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37421"
                           xFract="0.1554671"
                           y3="7.19385"
                           yFract="0.8138545"
                           z3="1.34839"
                           zFract="0.16295675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.45585"
                           xFract="0.95662706"
                           y3="5.97562"
                           yFract="0.67603373"
                           z3="2.88915"
                           zFract="0.34916197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32927"
                           xFract="0.15038295"
                           y3="7.56042"
                           yFract="0.85532529"
                           z3="3.94391"
                           zFract="0.4766327"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16186"
                           xFract="0.01831154"
                           y3="5.94958"
                           yFract="0.67308777"
                           z3="5.77891"
                           zFract="0.69839765"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38916"
                           xFract="0.15715842"
                           y3="7.51406"
                           yFract="0.8500805"
                           z3="7.29456"
                           zFract="0.88156825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96036"
                           xFract="0.33491139"
                           y3="8.75946"
                           yFract="0.99097507"
                           z3="0.16804"
                           zFract="0.02030811"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40001"
                           xFract="0.49778185"
                           y3="1.49255"
                           yFract="0.16885514"
                           z3="1.28571"
                           zFract="0.1553817"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13068"
                           xFract="0.35418003"
                           y3="8.60508"
                           yFract="0.97350975"
                           z3="2.65373"
                           zFract="0.32071079"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29346"
                           xFract="0.48572764"
                           y3="1.37708"
                           yFract="0.15579179"
                           z3="4.00392"
                           zFract="0.48388508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00352"
                           xFract="0.33979417"
                           y3="8.74151"
                           yFract="0.98894435"
                           z3="5.3796"
                           zFract="0.65013991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29088"
                           xFract="0.48543576"
                           y3="1.46403"
                           yFract="0.16562861"
                           z3="7.0784"
                           zFract="0.8554447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96506"
                           xFract="0.33544311"
                           y3="3.24544"
                           yFract="0.36716306"
                           z3="0.33117"
                           zFract="0.04002283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51292"
                           xFract="0.51055558"
                           y3="4.5671"
                           yFract="0.51668507"
                           z3="1.51259"
                           zFract="0.18280079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99485"
                           xFract="0.33881331"
                           y3="2.94318"
                           yFract="0.33296779"
                           z3="2.89234"
                           zFract="0.34954749"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40469"
                           xFract="0.49831131"
                           y3="4.86556"
                           yFract="0.55045044"
                           z3="4.05294"
                           zFract="0.48980929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89254"
                           xFract="0.32723878"
                           y3="2.87954"
                           yFract="0.32576807"
                           z3="5.33562"
                           zFract="0.6448248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35724"
                           xFract="0.49294319"
                           y3="4.51961"
                           yFract="0.51131243"
                           z3="6.60118"
                           zFract="0.79777131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.10327"
                           xFract="0.35107908"
                           y3="5.98976"
                           yFract="0.67763342"
                           z3="0.06559"
                           zFract="0.00792674"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59913"
                           xFract="0.52030869"
                           y3="7.02758"
                           yFract="0.79504405"
                           z3="1.46929"
                           zFract="0.17756786"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86962"
                           xFract="0.3246458"
                           y3="5.96023"
                           yFract="0.67429263"
                           z3="2.65337"
                           zFract="0.32066728"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58172"
                           xFract="0.51833906"
                           y3="7.16547"
                           yFract="0.81064382"
                           z3="3.96704"
                           zFract="0.47942803"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71585"
                           xFract="0.30724949"
                           y3="6.19656"
                           yFract="0.70102911"
                           z3="5.60279"
                           zFract="0.67711305"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45164"
                           xFract="0.50362285"
                           y3="7.31609"
                           yFract="0.82768376"
                           z3="7.04411"
                           zFract="0.85130066"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87779"
                           xFract="0.66496603"
                           y3="0.13056"
                           yFract="0.01477051"
                           z3="8.09366"
                           zFract="0.97814175"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19804"
                           xFract="0.81432853"
                           y3="1.73983"
                           yFract="0.19683042"
                           z3="1.31877"
                           zFract="0.15937709"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88523"
                           xFract="0.66580773"
                           y3="0.0889"
                           yFract="0.01005743"
                           z3="2.54126"
                           zFract="0.30711847"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43116"
                           xFract="0.84070185"
                           y3="1.62848"
                           yFract="0.18423317"
                           z3="4.12277"
                           zFract="0.49824844"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77245"
                           xFract="0.65304871"
                           y3="0.21776"
                           yFract="0.02463562"
                           z3="5.44282"
                           zFract="0.65778022"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28271"
                           xFract="0.82390741"
                           y3="1.5288"
                           yFract="0.17295617"
                           z3="6.61017"
                           zFract="0.79885778"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76607"
                           xFract="0.65232692"
                           y3="2.94058"
                           yFract="0.33267364"
                           z3="8.12454"
                           zFract="0.98187368"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52471"
                           xFract="0.85128535"
                           y3="4.26115"
                           yFract="0.48207234"
                           z3="1.21118"
                           zFract="0.14637454"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83075"
                           xFract="0.6596443"
                           y3="3.12456"
                           yFract="0.35348766"
                           z3="2.77591"
                           zFract="0.33547659"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4533"
                           xFract="0.8432066"
                           y3="4.22151"
                           yFract="0.47758779"
                           z3="4.44325"
                           zFract="0.53697936"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.46374"
                           xFract="0.61812373"
                           y3="2.80753"
                           yFract="0.31762143"
                           z3="5.57118"
                           zFract="0.67329289"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63254"
                           xFract="0.86348437"
                           y3="4.05792"
                           yFract="0.45908053"
                           z3="6.82422"
                           zFract="0.82472633"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17239"
                           xFract="0.69829471"
                           y3="5.85273"
                           yFract="0.66213094"
                           z3="8.15392"
                           zFract="0.98542434"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30403"
                           xFract="0.82631939"
                           y3="7.4910"
                           yFract="0.84747167"
                           z3="1.20083"
                           zFract="0.14512371"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17405"
                           xFract="0.69848251"
                           y3="5.68274"
                           yFract="0.64289964"
                           z3="2.72551"
                           zFract="0.32938561"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14215"
                           xFract="0.80800558"
                           y3="7.52525"
                           yFract="0.85134644"
                           z3="4.21719"
                           zFract="0.50965936"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01688"
                           xFract="0.68070156"
                           y3="6.04809"
                           yFract="0.68423241"
                           z3="5.60847"
                           zFract="0.67779949"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4950"
                           xFract="0.8479242"
                           y3="7.71897"
                           yFract="0.87326237"
                           z3="6.87706"
                           zFract="0.83111219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s10;s7s10s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79514"
                           xFract="0.99501161"
                           y3="0.07227"
                           yFract="0.00817605"
                           z3="0.26065"
                           zFract="0.03150029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66972"
                           xFract="0.18889873"
                           y3="1.20078"
                           yFract="0.13584662"
                           z3="1.5986"
                           zFract="0.19319534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51169"
                           xFract="0.96294435"
                           y3="0.08448"
                           yFract="0.00955739"
                           z3="2.79199"
                           zFract="0.3374199"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55138"
                           xFract="0.17551069"
                           y3="1.14468"
                           yFract="0.12949992"
                           z3="4.00167"
                           zFract="0.48361316"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16129"
                           xFract="0.01824706"
                           y3="8.73293"
                           yFract="0.98797367"
                           z3="5.58397"
                           zFract="0.6748386"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62934"
                           xFract="0.18433046"
                           y3="1.19888"
                           yFract="0.13563167"
                           z3="6.9237"
                           zFract="0.83674877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15397"
                           xFract="0.01741893"
                           y3="2.69503"
                           yFract="0.30489408"
                           z3="8.16723"
                           zFract="0.98703289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24866"
                           xFract="0.14126338"
                           y3="4.40682"
                           yFract="0.49855228"
                           z3="1.48691"
                           zFract="0.17969729"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01815"
                           xFract="0.00205335"
                           y3="2.85328"
                           yFract="0.32279722"
                           z3="2.81266"
                           zFract="0.33991793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25443"
                           xFract="0.14191615"
                           y3="4.56607"
                           yFract="0.51656855"
                           z3="4.1899"
                           zFract="0.50636129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.4079"
                           xFract="0.04614654"
                           y3="2.65822"
                           yFract="0.3007297"
                           z3="5.49947"
                           zFract="0.66462654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46193"
                           xFract="0.16539104"
                           y3="4.37948"
                           yFract="0.49545925"
                           z3="6.83318"
                           zFract="0.82580917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72129"
                           xFract="0.98665682"
                           y3="5.89647"
                           yFract="0.66707933"
                           z3="8.2056"
                           zFract="0.99167002"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37668"
                           xFract="0.15574654"
                           y3="7.19942"
                           yFract="0.81448465"
                           z3="1.34983"
                           zFract="0.16313078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.45137"
                           xFract="0.95612023"
                           y3="5.97283"
                           yFract="0.67571809"
                           z3="2.87965"
                           zFract="0.34801386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34008"
                           xFract="0.15160591"
                           y3="7.56573"
                           yFract="0.85592603"
                           z3="3.94321"
                           zFract="0.4765481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15728"
                           xFract="0.0177934"
                           y3="5.94522"
                           yFract="0.67259452"
                           z3="5.76848"
                           zFract="0.69713716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39504"
                           xFract="0.15782364"
                           y3="7.51943"
                           yFract="0.85068801"
                           z3="7.29924"
                           zFract="0.88213384"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96995"
                           xFract="0.33599633"
                           y3="8.76271"
                           yFract="0.99134274"
                           z3="0.1758"
                           zFract="0.02124593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41054"
                           xFract="0.49897313"
                           y3="1.50086"
                           yFract="0.16979527"
                           z3="1.28333"
                           zFract="0.15509407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13167"
                           xFract="0.35429203"
                           y3="8.60514"
                           yFract="0.97351654"
                           z3="2.64588"
                           zFract="0.3197621"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30653"
                           xFract="0.48720627"
                           y3="1.36695"
                           yFract="0.15464576"
                           z3="4.00248"
                           zFract="0.48371105"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00438"
                           xFract="0.33989146"
                           y3="8.74962"
                           yFract="0.98986185"
                           z3="5.38984"
                           zFract="0.65137744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27738"
                           xFract="0.48390847"
                           y3="1.45141"
                           yFract="0.16420089"
                           z3="7.09177"
                           zFract="0.8570605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97176"
                           xFract="0.3362011"
                           y3="3.24478"
                           yFract="0.36708839"
                           z3="0.34004"
                           zFract="0.0410948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50905"
                           xFract="0.51011776"
                           y3="4.57911"
                           yFract="0.51804379"
                           z3="1.50568"
                           zFract="0.1819657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98863"
                           xFract="0.33810963"
                           y3="2.95376"
                           yFract="0.33416472"
                           z3="2.89788"
                           zFract="0.35021701"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39529"
                           xFract="0.49724787"
                           y3="4.8666"
                           yFract="0.5505681"
                           z3="4.04704"
                           zFract="0.48909625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91437"
                           xFract="0.32970845"
                           y3="2.86449"
                           yFract="0.32406543"
                           z3="5.32732"
                           zFract="0.64382172"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35783"
                           xFract="0.49300994"
                           y3="4.5035"
                           yFract="0.50948988"
                           z3="6.61623"
                           zFract="0.79959015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11407"
                           xFract="0.35230091"
                           y3="6.00604"
                           yFract="0.67947521"
                           z3="0.05658"
                           zFract="0.00683785"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58922"
                           xFract="0.51918755"
                           y3="7.01705"
                           yFract="0.79385277"
                           z3="1.45719"
                           zFract="0.17610554"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8652"
                           xFract="0.32414575"
                           y3="5.95733"
                           yFract="0.67396455"
                           z3="2.63362"
                           zFract="0.31828044"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57076"
                           xFract="0.51709914"
                           y3="7.17446"
                           yFract="0.81166088"
                           z3="3.97039"
                           zFract="0.47983288"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71345"
                           xFract="0.30697797"
                           y3="6.19681"
                           yFract="0.70105739"
                           z3="5.60846"
                           zFract="0.67779829"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45465"
                           xFract="0.50396338"
                           y3="7.30648"
                           yFract="0.82659656"
                           z3="7.03359"
                           zFract="0.85002929"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89226"
                           xFract="0.66660305"
                           y3="0.13994"
                           yFract="0.01583169"
                           z3="8.08405"
                           zFract="0.97698035"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19236"
                           xFract="0.81368594"
                           y3="1.73673"
                           yFract="0.19647971"
                           z3="1.30901"
                           zFract="0.15819757"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8919"
                           xFract="0.66656232"
                           y3="0.08588"
                           yFract="0.00971577"
                           z3="2.54966"
                           zFract="0.30813364"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42195"
                           xFract="0.83965991"
                           y3="1.62111"
                           yFract="0.18339939"
                           z3="4.12644"
                           zFract="0.49869197"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7744"
                           xFract="0.65326931"
                           y3="0.21904"
                           yFract="0.02478043"
                           z3="5.44442"
                           zFract="0.65797359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27939"
                           xFract="0.82353181"
                           y3="1.52124"
                           yFract="0.1721009"
                           z3="6.61698"
                           zFract="0.79968079"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7630"
                           xFract="0.65197961"
                           y3="2.93566"
                           yFract="0.33211703"
                           z3="8.13223"
                           zFract="0.98280304"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52055"
                           xFract="0.85081472"
                           y3="4.25993"
                           yFract="0.48193432"
                           z3="1.21586"
                           zFract="0.14694013"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82459"
                           xFract="0.65894741"
                           y3="3.11817"
                           yFract="0.35276475"
                           z3="2.76655"
                           zFract="0.33434541"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45592"
                           xFract="0.843503"
                           y3="4.22212"
                           yFract="0.4776568"
                           z3="4.43539"
                           zFract="0.53602945"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.4682"
                           xFract="0.6186283"
                           y3="2.81549"
                           yFract="0.31852196"
                           z3="5.56048"
                           zFract="0.67199977"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62677"
                           xFract="0.8628316"
                           y3="4.0678"
                           yFract="0.46019827"
                           z3="6.82579"
                           zFract="0.82491607"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17313"
                           xFract="0.69837843"
                           y3="5.85414"
                           yFract="0.66229046"
                           z3="8.1559"
                           zFract="0.98566363"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30289"
                           xFract="0.82619042"
                           y3="7.48132"
                           yFract="0.84637656"
                           z3="1.20091"
                           zFract="0.14513338"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18219"
                           xFract="0.6994034"
                           y3="5.69571"
                           yFract="0.64436696"
                           z3="2.72947"
                           zFract="0.32986419"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.13046"
                           xFract="0.80668307"
                           y3="7.52032"
                           yFract="0.8507887"
                           z3="4.21844"
                           zFract="0.50981043"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00689"
                           xFract="0.67957137"
                           y3="6.03849"
                           yFract="0.68314634"
                           z3="5.61719"
                           zFract="0.67885333"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48273"
                           xFract="0.84653607"
                           y3="7.70749"
                           yFract="0.87196362"
                           z3="6.88166"
                           zFract="0.83166811"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s10s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79463"
                           xFract="0.99495392"
                           y3="0.08096"
                           yFract="0.00915917"
                           z3="0.25531"
                           zFract="0.03085494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6803"
                           xFract="0.19009567"
                           y3="1.19948"
                           yFract="0.13569955"
                           z3="1.59903"
                           zFract="0.19324731"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50071"
                           xFract="0.96170217"
                           y3="0.08172"
                           yFract="0.00924515"
                           z3="2.77742"
                           zFract="0.33565908"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53634"
                           xFract="0.17380919"
                           y3="1.16237"
                           yFract="0.13150122"
                           z3="3.99797"
                           zFract="0.48316601"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1648"
                           xFract="0.01864415"
                           y3="8.74483"
                           yFract="0.98931994"
                           z3="5.59701"
                           zFract="0.67641452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62618"
                           xFract="0.18397297"
                           y3="1.19886"
                           yFract="0.13562941"
                           z3="6.93835"
                           zFract="0.83851926"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14891"
                           xFract="0.01684648"
                           y3="2.69666"
                           yFract="0.30507849"
                           z3="8.17034"
                           zFract="0.98740874"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26175"
                           xFract="0.14274428"
                           y3="4.41676"
                           yFract="0.49967681"
                           z3="1.47374"
                           zFract="0.17810566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02296"
                           xFract="0.00259751"
                           y3="2.83455"
                           yFract="0.32067826"
                           z3="2.81191"
                           zFract="0.33982729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26767"
                           xFract="0.14341402"
                           y3="4.57296"
                           yFract="0.51734803"
                           z3="4.17973"
                           zFract="0.50513222"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.39947"
                           xFract="0.04519283"
                           y3="2.6615"
                           yFract="0.30110077"
                           z3="5.51171"
                           zFract="0.66610577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47507"
                           xFract="0.16687759"
                           y3="4.37069"
                           yFract="0.49446482"
                           z3="6.8470"
                           zFract="0.82747936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71488"
                           xFract="0.98593164"
                           y3="5.89986"
                           yFract="0.66746285"
                           z3="8.21482"
                           zFract="0.99278428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37823"
                           xFract="0.15592189"
                           y3="7.20559"
                           yFract="0.81518267"
                           z3="1.35252"
                           zFract="0.16345588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.44893"
                           xFract="0.95584419"
                           y3="5.97002"
                           yFract="0.67540019"
                           z3="2.86994"
                           zFract="0.34684038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35099"
                           xFract="0.15284018"
                           y3="7.56908"
                           yFract="0.85630502"
                           z3="3.94228"
                           zFract="0.47643571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15113"
                           xFract="0.01709764"
                           y3="5.94244"
                           yFract="0.67228001"
                           z3="5.75692"
                           zFract="0.6957401"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40132"
                           xFract="0.15853411"
                           y3="7.52406"
                           yFract="0.85121182"
                           z3="7.30169"
                           zFract="0.88242993"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98089"
                           xFract="0.33723399"
                           y3="8.76498"
                           yFract="0.99159955"
                           z3="0.18339"
                           zFract="0.0221632"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4209"
                           xFract="0.50014518"
                           y3="1.50961"
                           yFract="0.17078517"
                           z3="1.28201"
                           zFract="0.15493454"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13321"
                           xFract="0.35446626"
                           y3="8.60452"
                           yFract="0.9734464"
                           z3="2.6384"
                           zFract="0.31885812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32018"
                           xFract="0.48875052"
                           y3="1.35698"
                           yFract="0.15351784"
                           z3="4.00047"
                           zFract="0.48346814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0059"
                           xFract="0.34006342"
                           y3="8.75668"
                           yFract="0.99066056"
                           z3="5.40097"
                           zFract="0.65272253"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.26205"
                           xFract="0.48217416"
                           y3="1.4390"
                           yFract="0.16279692"
                           z3="7.10385"
                           zFract="0.85852041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97804"
                           xFract="0.33691157"
                           y3="3.24324"
                           yFract="0.36691417"
                           z3="0.3473"
                           zFract="0.04197219"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50515"
                           xFract="0.50967655"
                           y3="4.59051"
                           yFract="0.51933349"
                           z3="1.49779"
                           zFract="0.18101217"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98184"
                           xFract="0.33734147"
                           y3="2.96546"
                           yFract="0.33548837"
                           z3="2.90242"
                           zFract="0.35076568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38558"
                           xFract="0.49614935"
                           y3="4.86516"
                           yFract="0.55040519"
                           z3="4.04264"
                           zFract="0.4885645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93597"
                           xFract="0.3321521"
                           y3="2.84993"
                           yFract="0.32241823"
                           z3="5.3199"
                           zFract="0.64292499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35748"
                           xFract="0.49297035"
                           y3="4.48844"
                           yFract="0.50778611"
                           z3="6.63256"
                           zFract="0.80156367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12273"
                           xFract="0.35328063"
                           y3="6.02018"
                           yFract="0.68107489"
                           z3="0.04699"
                           zFract="0.00567887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58101"
                           xFract="0.51825874"
                           y3="7.0087"
                           yFract="0.79290812"
                           z3="1.44464"
                           zFract="0.17458884"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85952"
                           xFract="0.32350316"
                           y3="5.95386"
                           yFract="0.67357198"
                           z3="2.61499"
                           zFract="0.31602895"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5600"
                           xFract="0.51588184"
                           y3="7.18497"
                           yFract="0.81284989"
                           z3="3.97458"
                           zFract="0.48033926"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7114"
                           xFract="0.30674605"
                           y3="6.19675"
                           yFract="0.70105061"
                           z3="5.61365"
                           zFract="0.67842551"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45829"
                           xFract="0.50437518"
                           y3="7.29784"
                           yFract="0.8256191"
                           z3="7.02192"
                           zFract="0.84861893"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90681"
                           xFract="0.66824912"
                           y3="0.14886"
                           yFract="0.01684083"
                           z3="8.07588"
                           zFract="0.97599299"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18734"
                           xFract="0.81311802"
                           y3="1.73288"
                           yFract="0.19604415"
                           z3="1.29946"
                           zFract="0.15704342"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8984"
                           xFract="0.66729768"
                           y3="0.0827"
                           yFract="0.00935601"
                           z3="2.5588"
                           zFract="0.30923823"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41121"
                           xFract="0.83844487"
                           y3="1.6136"
                           yFract="0.18254977"
                           z3="4.13104"
                           zFract="0.49924789"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7755"
                           xFract="0.65339376"
                           y3="0.21904"
                           yFract="0.02478043"
                           z3="5.44619"
                           zFract="0.6581875"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27743"
                           xFract="0.82331008"
                           y3="1.51417"
                           yFract="0.17130105"
                           z3="6.62489"
                           zFract="0.80063673"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76009"
                           xFract="0.65165039"
                           y3="2.93228"
                           yFract="0.33173465"
                           z3="8.13987"
                           zFract="0.98372636"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51612"
                           xFract="0.85031355"
                           y3="4.25833"
                           yFract="0.48175331"
                           z3="1.22077"
                           zFract="0.14753351"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8186"
                           xFract="0.65826975"
                           y3="3.11115"
                           yFract="0.35197056"
                           z3="2.75817"
                           zFract="0.33333266"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4583"
                           xFract="0.84377226"
                           y3="4.22291"
                           yFract="0.47774618"
                           z3="4.42709"
                           zFract="0.53502637"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.47416"
                           xFract="0.61930257"
                           y3="2.82372"
                           yFract="0.31945304"
                           z3="5.54842"
                           zFract="0.67054228"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62004"
                           xFract="0.86207022"
                           y3="4.07836"
                           yFract="0.46139295"
                           z3="6.82745"
                           zFract="0.82511668"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1732"
                           xFract="0.69838635"
                           y3="5.85471"
                           yFract="0.66235494"
                           z3="8.15734"
                           zFract="0.98583766"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30109"
                           xFract="0.82598678"
                           y3="7.47077"
                           yFract="0.84518301"
                           z3="1.20203"
                           zFract="0.14526873"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19041"
                           xFract="0.70033335"
                           y3="5.70905"
                           yFract="0.64587614"
                           z3="2.73366"
                           zFract="0.33037056"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11981"
                           xFract="0.80547821"
                           y3="7.51558"
                           yFract="0.85025246"
                           z3="4.21957"
                           zFract="0.50994699"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99735"
                           xFract="0.67849209"
                           y3="6.02787"
                           yFract="0.68194488"
                           z3="5.62628"
                           zFract="0.67995188"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46943"
                           xFract="0.84503142"
                           y3="7.69452"
                           yFract="0.87049629"
                           z3="6.88639"
                           zFract="0.83223975"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s10s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s19s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79421"
                           xFract="0.9949064"
                           y3="0.09134"
                           yFract="0.01033348"
                           z3="0.24933"
                           zFract="0.03013224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68944"
                           xFract="0.19112969"
                           y3="1.20024"
                           yFract="0.13578553"
                           z3="1.59873"
                           zFract="0.19321105"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49055"
                           xFract="0.96055274"
                           y3="0.07859"
                           yFract="0.00889104"
                           z3="2.76208"
                           zFract="0.3338052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52153"
                           xFract="0.1721337"
                           y3="1.18094"
                           yFract="0.13360208"
                           z3="3.99431"
                           zFract="0.48272368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16784"
                           xFract="0.01898807"
                           y3="8.75759"
                           yFract="0.99076351"
                           z3="5.60895"
                           zFract="0.6778575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62374"
                           xFract="0.18369692"
                           y3="1.19979"
                           yFract="0.13573462"
                           z3="6.95362"
                           zFract="0.84036468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14455"
                           xFract="0.01635323"
                           y3="2.69798"
                           yFract="0.30522782"
                           z3="8.17424"
                           zFract="0.98788007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2747"
                           xFract="0.14420934"
                           y3="4.42743"
                           yFract="0.50088393"
                           z3="1.4606"
                           zFract="0.17651765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02851"
                           xFract="0.00322539"
                           y3="2.81612"
                           yFract="0.31859324"
                           z3="2.8107"
                           zFract="0.33968106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28178"
                           xFract="0.14501031"
                           y3="4.57958"
                           yFract="0.51809696"
                           z3="4.16892"
                           zFract="0.5038258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.3902"
                           xFract="0.0441441"
                           y3="2.66504"
                           yFract="0.30150126"
                           z3="5.52358"
                           zFract="0.6675403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4893"
                           xFract="0.16848746"
                           y3="4.3617"
                           yFract="0.49344776"
                           z3="6.86172"
                           zFract="0.82925831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70862"
                           xFract="0.98522344"
                           y3="5.90284"
                           yFract="0.66779999"
                           z3="8.22404"
                           zFract="0.99389854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3788"
                           xFract="0.15598638"
                           y3="7.21242"
                           yFract="0.81595537"
                           z3="1.35636"
                           zFract="0.16391995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.4487"
                           xFract="0.95581817"
                           y3="5.96721"
                           yFract="0.67508229"
                           z3="2.86009"
                           zFract="0.34564998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36187"
                           xFract="0.15407105"
                           y3="7.57064"
                           yFract="0.8564815"
                           z3="3.94118"
                           zFract="0.47630277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14358"
                           xFract="0.01624349"
                           y3="5.94111"
                           yFract="0.67212955"
                           z3="5.74443"
                           zFract="0.69423065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40791"
                           xFract="0.15927965"
                           y3="7.52791"
                           yFract="0.85164737"
                           z3="7.30194"
                           zFract="0.88246014"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99312"
                           xFract="0.3386176"
                           y3="8.76617"
                           yFract="0.99173418"
                           z3="0.19077"
                           zFract="0.0230551"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43109"
                           xFract="0.50129799"
                           y3="1.51866"
                           yFract="0.17180901"
                           z3="1.28189"
                           zFract="0.15492004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13531"
                           xFract="0.35470383"
                           y3="8.60329"
                           yFract="0.97330724"
                           z3="2.63139"
                           zFract="0.31801094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33424"
                           xFract="0.49034116"
                           y3="1.34725"
                           yFract="0.15241706"
                           z3="3.99777"
                           zFract="0.48314183"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00796"
                           xFract="0.34029647"
                           y3="8.76277"
                           yFract="0.99134953"
                           z3="5.41285"
                           zFract="0.65415826"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24511"
                           xFract="0.48025771"
                           y3="1.42704"
                           yFract="0.16144386"
                           z3="7.11447"
                           zFract="0.85980386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98389"
                           xFract="0.33757339"
                           y3="3.24079"
                           yFract="0.36663699"
                           z3="0.35295"
                           zFract="0.04265501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5014"
                           xFract="0.5092523"
                           y3="4.6012"
                           yFract="0.52054287"
                           z3="1.48906"
                           zFract="0.17995712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97458"
                           xFract="0.33652013"
                           y3="2.97815"
                           yFract="0.33692401"
                           z3="2.90597"
                           zFract="0.35119471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37563"
                           xFract="0.49502369"
                           y3="4.8614"
                           yFract="0.54997981"
                           z3="4.03967"
                           zFract="0.48820557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9572"
                           xFract="0.3345539"
                           y3="2.83587"
                           yFract="0.32082759"
                           z3="5.31345"
                           zFract="0.64214549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35616"
                           xFract="0.49282101"
                           y3="4.47443"
                           yFract="0.50620113"
                           z3="6.6501"
                           zFract="0.80368343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12901"
                           xFract="0.3539911"
                           y3="6.03203"
                           yFract="0.68241551"
                           z3="0.03673"
                           zFract="0.00443892"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57471"
                           xFract="0.51754601"
                           y3="7.00274"
                           yFract="0.79223385"
                           z3="1.43188"
                           zFract="0.17304676"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85266"
                           xFract="0.32272708"
                           y3="5.94982"
                           yFract="0.67311493"
                           z3="2.59764"
                           zFract="0.31393216"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54942"
                           xFract="0.5146849"
                           y3="7.19684"
                           yFract="0.81419277"
                           z3="3.97958"
                           zFract="0.48094352"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70969"
                           xFract="0.3065526"
                           y3="6.19635"
                           yFract="0.70100535"
                           z3="5.61836"
                           zFract="0.67899473"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46265"
                           xFract="0.50486844"
                           y3="7.29039"
                           yFract="0.82477627"
                           z3="7.00912"
                           zFract="0.84707202"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92129"
                           xFract="0.66988727"
                           y3="0.15723"
                           yFract="0.01778774"
                           z3="8.06922"
                           zFract="0.97518811"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18301"
                           xFract="0.81262815"
                           y3="1.7283"
                           yFract="0.195526"
                           z3="1.29021"
                           zFract="0.15592554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90467"
                           xFract="0.66800702"
                           y3="0.07931"
                           yFract="0.0089725"
                           z3="2.56854"
                           zFract="0.31041534"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39907"
                           xFract="0.83707145"
                           y3="1.6060"
                           yFract="0.18168996"
                           z3="4.13654"
                           zFract="0.49991258"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77574"
                           xFract="0.65342091"
                           y3="0.21773"
                           yFract="0.02463223"
                           z3="5.44819"
                           zFract="0.6584292"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27684"
                           xFract="0.82324333"
                           y3="1.50773"
                           yFract="0.17057248"
                           z3="6.63384"
                           zFract="0.80171836"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7573"
                           xFract="0.65133476"
                           y3="2.93047"
                           yFract="0.33152988"
                           z3="8.14729"
                           zFract="0.98462309"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51146"
                           xFract="0.84978635"
                           y3="4.25631"
                           yFract="0.48152478"
                           z3="1.22595"
                           zFract="0.14815953"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81276"
                           xFract="0.65760906"
                           y3="3.1036"
                           yFract="0.35111642"
                           z3="2.75076"
                           zFract="0.33243714"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46045"
                           xFract="0.84401549"
                           y3="4.22382"
                           yFract="0.47784913"
                           z3="4.41838"
                           zFract="0.53397375"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.48158"
                           xFract="0.62014201"
                           y3="2.83211"
                           yFract="0.32040222"
                           z3="5.53516"
                           zFract="0.66893977"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61236"
                           xFract="0.86120137"
                           y3="4.08953"
                           yFract="0.46265663"
                           z3="6.82919"
                           zFract="0.82532697"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17255"
                           xFract="0.69831281"
                           y3="5.85438"
                           yFract="0.66231761"
                           z3="8.15824"
                           zFract="0.98594643"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29869"
                           xFract="0.82571526"
                           y3="7.45954"
                           yFract="0.84391254"
                           z3="1.20413"
                           zFract="0.14552252"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19837"
                           xFract="0.70123388"
                           y3="5.72261"
                           yFract="0.64741021"
                           z3="2.73809"
                           zFract="0.33090594"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.11029"
                           xFract="0.8044012"
                           y3="7.5110"
                           yFract="0.84973431"
                           z3="4.22063"
                           zFract="0.5100751"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98828"
                           xFract="0.67746598"
                           y3="6.01623"
                           yFract="0.68062802"
                           z3="5.63559"
                           zFract="0.68107702"/>
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                           id="a54"
                           x3="7.45531"
                           xFract="0.84343399"
                           y3="7.6801"
                           yFract="0.86886493"
                           z3="6.8911"
                           zFract="0.83280897"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s11s12s22s24s27;s28s29;s14s26;s19s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.323">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79377"
                           xFract="0.99485662"
                           y3="0.10323"
                           yFract="0.01167861"
                           z3="0.24273"
                           zFract="0.02933461"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69709"
                           xFract="0.19199515"
                           y3="1.20309"
                           yFract="0.13610796"
                           z3="1.59767"
                           zFract="0.19308295"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4813"
                           xFract="0.95950627"
                           y3="0.07512"
                           yFract="0.00849847"
                           z3="2.74613"
                           zFract="0.33187759"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50708"
                           xFract="0.17049895"
                           y3="1.20014"
                           yFract="0.13577422"
                           z3="3.99077"
                           zFract="0.48229586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1703"
                           xFract="0.01926638"
                           y3="8.77103"
                           yFract="0.992284"
                           z3="5.61977"
                           zFract="0.67916513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6221"
                           xFract="0.18351139"
                           y3="1.20173"
                           yFract="0.1359541"
                           z3="6.96945"
                           zFract="0.84227778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14084"
                           xFract="0.01593351"
                           y3="2.69906"
                           yFract="0.30535001"
                           z3="8.17891"
                           zFract="0.98844445"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28733"
                           xFract="0.14563819"
                           y3="4.43871"
                           yFract="0.50216006"
                           z3="1.44754"
                           zFract="0.17493931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03474"
                           xFract="0.00393021"
                           y3="2.79812"
                           yFract="0.31655686"
                           z3="2.80897"
                           zFract="0.33947199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29666"
                           xFract="0.14669371"
                           y3="4.58586"
                           yFract="0.51880743"
                           z3="4.15756"
                           zFract="0.50245291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.3802"
                           xFract="0.04301278"
                           y3="2.6689"
                           yFract="0.30193795"
                           z3="5.53505"
                           zFract="0.66892648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50448"
                           xFract="0.1702048"
                           y3="4.35267"
                           yFract="0.49242618"
                           z3="6.87717"
                           zFract="0.83112549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70261"
                           xFract="0.98454351"
                           y3="5.9054"
                           yFract="0.6680896"
                           z3="8.23311"
                           zFract="0.99499468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37832"
                           xFract="0.15593207"
                           y3="7.21996"
                           yFract="0.81680838"
                           z3="1.36124"
                           zFract="0.16450971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.45078"
                           xFract="0.95605349"
                           y3="5.96445"
                           yFract="0.67477005"
                           z3="2.85015"
                           zFract="0.34444871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37262"
                           xFract="0.15528722"
                           y3="7.57054"
                           yFract="0.85647019"
                           z3="3.93998"
                           zFract="0.47615775"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13478"
                           xFract="0.01524793"
                           y3="5.94109"
                           yFract="0.67212728"
                           z3="5.73118"
                           zFract="0.69262935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41473"
                           xFract="0.16005121"
                           y3="7.53096"
                           yFract="0.85199243"
                           z3="7.30006"
                           zFract="0.88223294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00657"
                           xFract="0.34013922"
                           y3="8.76613"
                           yFract="0.99172966"
                           z3="0.1979"
                           zFract="0.02391678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44106"
                           xFract="0.50242592"
                           y3="1.52786"
                           yFract="0.17284983"
                           z3="1.28306"
                           zFract="0.15506144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13801"
                           xFract="0.35500929"
                           y3="8.60149"
                           yFract="0.97310361"
                           z3="2.62493"
                           zFract="0.31723023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34857"
                           xFract="0.49196234"
                           y3="1.33785"
                           yFract="0.15135362"
                           z3="3.99428"
                           zFract="0.48272006"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01045"
                           xFract="0.34057817"
                           y3="8.7680"
                           yFract="0.99194121"
                           z3="5.42534"
                           zFract="0.65566771"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22684"
                           xFract="0.47819078"
                           y3="1.41573"
                           yFract="0.16016434"
                           z3="7.12348"
                           zFract="0.86089275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9893"
                           xFract="0.33818543"
                           y3="3.23737"
                           yFract="0.36625008"
                           z3="0.35696"
                           zFract="0.04313963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49796"
                           xFract="0.50886313"
                           y3="4.61111"
                           yFract="0.52166401"
                           z3="1.4796"
                           zFract="0.17881385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96696"
                           xFract="0.33565806"
                           y3="2.9917"
                           yFract="0.33845695"
                           z3="2.90852"
                           zFract="0.35150289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36549"
                           xFract="0.49387653"
                           y3="4.85552"
                           yFract="0.5493146"
                           z3="4.03808"
                           zFract="0.48801341"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97789"
                           xFract="0.3368946"
                           y3="2.82232"
                           yFract="0.31929465"
                           z3="5.30805"
                           zFract="0.64149289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35386"
                           xFract="0.49256081"
                           y3="4.46145"
                           yFract="0.50473268"
                           z3="6.66881"
                           zFract="0.80594459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13272"
                           xFract="0.35441082"
                           y3="6.0415"
                           yFract="0.68348687"
                           z3="0.02578"
                           zFract="0.00311559"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57051"
                           xFract="0.51707085"
                           y3="6.99933"
                           yFract="0.79184807"
                           z3="1.4191"
                           zFract="0.17150226"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84477"
                           xFract="0.32183447"
                           y3="5.94527"
                           yFract="0.67260018"
                           z3="2.58173"
                           zFract="0.31200939"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53905"
                           xFract="0.51351172"
                           y3="7.20985"
                           yFract="0.81566462"
                           z3="3.98536"
                           zFract="0.48164205"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70829"
                           xFract="0.30639421"
                           y3="6.19558"
                           yFract="0.70091824"
                           z3="5.6226"
                           zFract="0.67950715"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46777"
                           xFract="0.50544767"
                           y3="7.28429"
                           yFract="0.82408616"
                           z3="6.99523"
                           zFract="0.84539337"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9355"
                           xFract="0.67149488"
                           y3="0.16497"
                           yFract="0.01866338"
                           z3="8.06414"
                           zFract="0.97457417"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17941"
                           xFract="0.81222088"
                           y3="1.7230"
                           yFract="0.1949264"
                           z3="1.28135"
                           zFract="0.15485478"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91067"
                           xFract="0.66868581"
                           y3="0.0757"
                           yFract="0.00856409"
                           z3="2.57876"
                           zFract="0.31165045"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38568"
                           xFract="0.83555661"
                           y3="1.59834"
                           yFract="0.18082337"
                           z3="4.14286"
                           zFract="0.50067637"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77512"
                           xFract="0.65335077"
                           y3="0.21513"
                           yFract="0.02433808"
                           z3="5.4505"
                           zFract="0.65870837"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27765"
                           xFract="0.82333496"
                           y3="1.50204"
                           yFract="0.16992876"
                           z3="6.64372"
                           zFract="0.80291239"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75463"
                           xFract="0.65103269"
                           y3="2.93026"
                           yFract="0.33150612"
                           z3="8.15432"
                           zFract="0.98547268"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50659"
                           xFract="0.8492354"
                           y3="4.25387"
                           yFract="0.48124874"
                           z3="1.23139"
                           zFract="0.14881697"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80706"
                           xFract="0.6569642"
                           y3="3.09567"
                           yFract="0.35021928"
                           z3="2.74432"
                           zFract="0.33165885"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4624"
                           xFract="0.8442361"
                           y3="4.22483"
                           yFract="0.47796339"
                           z3="4.40926"
                           zFract="0.53287157"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.49041"
                           xFract="0.62114096"
                           y3="2.84055"
                           yFract="0.32135705"
                           z3="5.52087"
                           zFract="0.66721279"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60378"
                           xFract="0.8602307"
                           y3="4.10125"
                           yFract="0.46398254"
                           z3="6.8310"
                           zFract="0.82554571"/>
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                           id="a49"
                           x3="6.17118"
                           xFract="0.69815782"
                           y3="5.85311"
                           yFract="0.66217393"
                           z3="8.15859"
                           zFract="0.98598872"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29574"
                           xFract="0.82538152"
                           y3="7.44783"
                           yFract="0.84258777"
                           z3="1.20714"
                           zFract="0.14588629"/>
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                           id="a51"
                           x3="6.20575"
                           xFract="0.70206879"
                           y3="5.73627"
                           yFract="0.64895559"
                           z3="2.74274"
                           zFract="0.3314679"/>
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                           id="a52"
                           x3="7.1020"
                           xFract="0.80346333"
                           y3="7.50657"
                           yFract="0.84923314"
                           z3="4.2217"
                           zFract="0.51020441"/>
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                           id="a53"
                           x3="5.97972"
                           xFract="0.67649757"
                           y3="6.00354"
                           yFract="0.67919238"
                           z3="5.64495"
                           zFract="0.68220821"/>
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                           id="a54"
                           x3="7.44061"
                           xFract="0.84177095"
                           y3="7.66435"
                           yFract="0.8670831"
                           z3="6.89564"
                           zFract="0.83335764"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s11s12s22s24s27;s28s29;s14s26;s19s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s45s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79322"
                           xFract="0.9947944"
                           y3="0.1164"
                           yFract="0.01316856"
                           z3="0.23553"
                           zFract="0.02846447"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70324"
                           xFract="0.19269092"
                           y3="1.20798"
                           yFract="0.13666117"
                           z3="1.59583"
                           zFract="0.19286058"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47302"
                           xFract="0.95856954"
                           y3="0.07135"
                           yFract="0.00807197"
                           z3="2.72974"
                           zFract="0.32989682"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49311"
                           xFract="0.16891849"
                           y3="1.21968"
                           yFract="0.13798482"
                           z3="3.98745"
                           zFract="0.48189463"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17211"
                           xFract="0.01947115"
                           y3="8.78497"
                           yFract="0.99386106"
                           z3="5.62946"
                           zFract="0.6803362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62129"
                           xFract="0.18341975"
                           y3="1.20475"
                           yFract="0.13629575"
                           z3="6.98581"
                           zFract="0.84425494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13775"
                           xFract="0.01558393"
                           y3="2.70001"
                           yFract="0.30545748"
                           z3="8.18434"
                           zFract="0.98910068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29946"
                           xFract="0.14701048"
                           y3="4.45047"
                           yFract="0.50349049"
                           z3="1.43459"
                           zFract="0.17337427"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04156"
                           xFract="0.00470177"
                           y3="2.78071"
                           yFract="0.31458723"
                           z3="2.80667"
                           zFract="0.33919402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31223"
                           xFract="0.14845518"
                           y3="4.59174"
                           yFract="0.51947264"
                           z3="4.14576"
                           zFract="0.50102685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.36955"
                           xFract="0.04180792"
                           y3="2.67313"
                           yFract="0.30241649"
                           z3="5.5461"
                           zFract="0.6702619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52044"
                           xFract="0.17201039"
                           y3="4.34372"
                           yFract="0.49141365"
                           z3="6.8932"
                           zFract="0.83306276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69698"
                           xFract="0.98390658"
                           y3="5.90756"
                           yFract="0.66833397"
                           z3="8.24191"
                           zFract="0.99605818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37675"
                           xFract="0.15575446"
                           y3="7.22826"
                           yFract="0.81774738"
                           z3="1.3670"
                           zFract="0.16520582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.45528"
                           xFract="0.95656258"
                           y3="5.96175"
                           yFract="0.67446459"
                           z3="2.84019"
                           zFract="0.34324501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38313"
                           xFract="0.15647624"
                           y3="7.56896"
                           yFract="0.85629144"
                           z3="3.93876"
                           zFract="0.47601031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12492"
                           xFract="0.01413245"
                           y3="5.94227"
                           yFract="0.67226078"
                           z3="5.71731"
                           zFract="0.69095312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4217"
                           xFract="0.16083974"
                           y3="7.53321"
                           yFract="0.85224697"
                           z3="7.29612"
                           zFract="0.88175678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02111"
                           xFract="0.34178416"
                           y3="8.76476"
                           yFract="0.99157467"
                           z3="0.20475"
                           zFract="0.02474462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45078"
                           xFract="0.50352556"
                           y3="1.53708"
                           yFract="0.17389291"
                           z3="1.28562"
                           zFract="0.15537082"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14128"
                           xFract="0.35537923"
                           y3="8.59922"
                           yFract="0.9728468"
                           z3="2.61911"
                           zFract="0.31652687"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36301"
                           xFract="0.49359597"
                           y3="1.32884"
                           yFract="0.1503343"
                           z3="3.98995"
                           zFract="0.48219677"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01322"
                           xFract="0.34089155"
                           y3="8.77243"
                           yFract="0.99244239"
                           z3="5.43831"
                           zFract="0.65723518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20755"
                           xFract="0.47600847"
                           y3="1.40528"
                           yFract="0.15898211"
                           z3="7.13078"
                           zFract="0.86177497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99426"
                           xFract="0.33874657"
                           y3="3.23295"
                           yFract="0.36575004"
                           z3="0.35933"
                           zFract="0.04342605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49499"
                           xFract="0.50852713"
                           y3="4.62015"
                           yFract="0.52268672"
                           z3="1.46954"
                           zFract="0.17759807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95906"
                           xFract="0.33476432"
                           y3="3.00597"
                           yFract="0.34007134"
                           z3="2.91008"
                           zFract="0.35169142"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35524"
                           xFract="0.49271693"
                           y3="4.8477"
                           yFract="0.54842991"
                           z3="4.03779"
                           zFract="0.48797837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99792"
                           xFract="0.33916063"
                           y3="2.80932"
                           yFract="0.31782394"
                           z3="5.30373"
                           zFract="0.6409708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35059"
                           xFract="0.49219087"
                           y3="4.44947"
                           yFract="0.50337736"
                           z3="6.68859"
                           zFract="0.80833506"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.13373"
                           xFract="0.35452508"
                           y3="6.04851"
                           yFract="0.68427992"
                           z3="0.01409"
                           zFract="0.00170282"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5685"
                           xFract="0.51684346"
                           y3="6.99859"
                           yFract="0.79176435"
                           z3="1.40654"
                           zFract="0.16998435"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8360"
                           xFract="0.3208423"
                           y3="5.94025"
                           yFract="0.67203225"
                           z3="2.56737"
                           zFract="0.31027394"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52891"
                           xFract="0.51236456"
                           y3="7.22377"
                           yFract="0.81723941"
                           z3="3.99191"
                           zFract="0.48243364"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70719"
                           xFract="0.30626977"
                           y3="6.19441"
                           yFract="0.70078588"
                           z3="5.62636"
                           zFract="0.67996155"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47369"
                           xFract="0.50611741"
                           y3="7.27967"
                           yFract="0.82356349"
                           z3="6.98032"
                           zFract="0.84359145"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94925"
                           xFract="0.67305044"
                           y3="0.17203"
                           yFract="0.01946209"
                           z3="8.0607"
                           zFract="0.97415844"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17656"
                           xFract="0.81189845"
                           y3="1.71703"
                           yFract="0.19425101"
                           z3="1.27297"
                           zFract="0.15384203"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91636"
                           xFract="0.66932953"
                           y3="0.07185"
                           yFract="0.00812853"
                           z3="2.58931"
                           zFract="0.31292545"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37122"
                           xFract="0.83392072"
                           y3="1.59068"
                           yFract="0.17995678"
                           z3="4.14989"
                           zFract="0.50152597"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77366"
                           xFract="0.6531856"
                           y3="0.21124"
                           yFract="0.023898"
                           z3="5.45321"
                           zFract="0.65903588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27986"
                           xFract="0.82358499"
                           y3="1.49722"
                           yFract="0.16938347"
                           z3="6.65445"
                           zFract="0.80420914"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75206"
                           xFract="0.65074194"
                           y3="2.93162"
                           yFract="0.33165998"
                           z3="8.16081"
                           zFract="0.98625702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50155"
                           xFract="0.84866522"
                           y3="4.25097"
                           yFract="0.48092066"
                           z3="1.23713"
                           zFract="0.14951067"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80149"
                           xFract="0.65633406"
                           y3="3.08747"
                           yFract="0.3492916"
                           z3="2.73884"
                           zFract="0.33099658"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46418"
                           xFract="0.84443747"
                           y3="4.22591"
                           yFract="0.47808557"
                           z3="4.39976"
                           zFract="0.53172347"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.50058"
                           xFract="0.62229151"
                           y3="2.84899"
                           yFract="0.32231188"
                           z3="5.50572"
                           zFract="0.66538187"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59434"
                           xFract="0.85916273"
                           y3="4.11344"
                           yFract="0.46536162"
                           z3="6.83286"
                           zFract="0.8257705"/>
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                           id="a49"
                           x3="6.16904"
                           xFract="0.69791572"
                           y3="5.85082"
                           yFract="0.66191486"
                           z3="8.15843"
                           zFract="0.98596939"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29228"
                           xFract="0.82499009"
                           y3="7.43583"
                           yFract="0.84123018"
                           z3="1.21096"
                           zFract="0.14634795"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21226"
                           xFract="0.70280528"
                           y3="5.7499"
                           yFract="0.65049758"
                           z3="2.74761"
                           zFract="0.33205646"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.09501"
                           xFract="0.80267254"
                           y3="7.50226"
                           yFract="0.84874554"
                           z3="4.22286"
                           zFract="0.5103446"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97169"
                           xFract="0.67558912"
                           y3="5.98979"
                           yFract="0.67763681"
                           z3="5.65418"
                           zFract="0.68332368"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42556"
                           xFract="0.84006832"
                           y3="7.64737"
                           yFract="0.86516212"
                           z3="6.89987"
                           zFract="0.83386884"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.325">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.79246"
                           xFract="0.99470842"
                           y3="0.13059"
                           yFract="0.01477391"
                           z3="0.22774"
                           zFract="0.02752302"/>
                     <atom elementType="Cu"
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                           x3="1.70791"
                           xFract="0.19321924"
                           y3="1.21486"
                           yFract="0.13743952"
                           z3="1.59321"
                           zFract="0.19254394"/>
                     <atom elementType="Cu"
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                           x3="8.46579"
                           xFract="0.9577516"
                           y3="0.06732"
                           yFract="0.00761604"
                           z3="2.7131"
                           zFract="0.32788582"/>
                     <atom elementType="Cu"
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                           x3="1.47975"
                           xFract="0.16740705"
                           y3="1.23931"
                           yFract="0.1402056"
                           z3="3.98442"
                           zFract="0.48152845"/>
                     <atom elementType="Cu"
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                           x3="0.1732"
                           xFract="0.01959446"
                           y3="8.79922"
                           yFract="0.99547319"
                           z3="5.63802"
                           zFract="0.6813707"/>
                     <atom elementType="Cu"
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                           x3="1.62136"
                           xFract="0.18342767"
                           y3="1.20888"
                           yFract="0.13676299"
                           z3="7.00265"
                           zFract="0.8462901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13525"
                           xFract="0.0153011"
                           y3="2.7009"
                           yFract="0.30555817"
                           z3="8.19048"
                           zFract="0.98984272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31095"
                           xFract="0.14831037"
                           y3="4.46258"
                           yFract="0.50486052"
                           z3="1.42176"
                           zFract="0.17182373"/>
                     <atom elementType="Cu"
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                           x3="0.04885"
                           xFract="0.0055265"
                           y3="2.76403"
                           yFract="0.31270019"
                           z3="2.80376"
                           zFract="0.33884234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32838"
                           xFract="0.15028226"
                           y3="4.59717"
                           yFract="0.52008695"
                           z3="4.13364"
                           zFract="0.49956211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.35835"
                           xFract="0.04054085"
                           y3="2.6778"
                           yFract="0.30294482"
                           z3="5.5567"
                           zFract="0.67154294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53703"
                           xFract="0.17388725"
                           y3="4.33499"
                           yFract="0.49042601"
                           z3="6.90963"
                           zFract="0.83504837"/>
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                           xFract="0.98332508"
                           y3="5.90931"
                           yFract="0.66853195"
                           z3="8.25034"
                           zFract="0.99707697"/>
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                           xFract="0.15544787"
                           y3="7.23739"
                           yFract="0.81878027"
                           z3="1.37348"
                           zFract="0.16598895"/>
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                           x3="8.46224"
                           xFract="0.95734998"
                           y3="5.95912"
                           yFract="0.67416705"
                           z3="2.83029"
                           zFract="0.34204857"/>
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                           yFract="0.85596223"
                           z3="3.93758"
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                           y3="5.9445"
                           yFract="0.67251306"
                           z3="5.70295"
                           zFract="0.68921767"/>
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                           x3="1.42872"
                           xFract="0.16163392"
                           y3="7.53467"
                           yFract="0.85241215"
                           z3="7.29026"
                           zFract="0.88104858"/>
                     <atom elementType="Cu"
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                           x3="3.0366"
                           xFract="0.34353657"
                           y3="8.76194"
                           yFract="0.99125563"
                           z3="0.21135"
                           zFract="0.02554225"/>
                     <atom elementType="Cu"
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                           xFract="0.50459126"
                           y3="1.54614"
                           yFract="0.17491788"
                           z3="1.2896"
                           zFract="0.15585181"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14508"
                           xFract="0.35580913"
                           y3="8.59655"
                           yFract="0.97254473"
                           z3="2.61397"
                           zFract="0.31590568"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37737"
                           xFract="0.49522054"
                           y3="1.32031"
                           yFract="0.14936929"
                           z3="3.98474"
                           zFract="0.48156712"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01616"
                           xFract="0.34122416"
                           y3="8.77616"
                           yFract="0.99286437"
                           z3="5.45161"
                           zFract="0.65884252"/>
                     <atom elementType="Cu"
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                           xFract="0.47374809"
                           y3="1.39588"
                           yFract="0.15791867"
                           z3="7.13631"
                           zFract="0.86244329"/>
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                           xFract="0.33925566"
                           y3="3.22749"
                           yFract="0.36513234"
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                           zFract="0.04351669"/>
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                           xFract="0.508259"
                           y3="4.62828"
                           yFract="0.52360649"
                           z3="1.45902"
                           zFract="0.1763267"/>
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                           xFract="0.33384908"
                           y3="3.02083"
                           yFract="0.34175248"
                           z3="2.91064"
                           zFract="0.35175909"/>
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                           xFract="0.49155167"
                           y3="4.83818"
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                           z3="4.03872"
                           zFract="0.48809076"/>
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                           xFract="0.34133616"
                           y3="2.79689"
                           yFract="0.31641771"
                           z3="5.30056"
                           zFract="0.6405877"/>
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                           xFract="0.49171119"
                           y3="4.43844"
                           yFract="0.50212951"
                           z3="6.70932"
                           zFract="0.81084034"/>
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                           xFract="0.35432597"
                           y3="6.05306"
                           yFract="0.68479467"
                           z3="0.0017"
                           zFract="0.00020545"/>
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                           y3="7.00056"
                           yFract="0.79198722"
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                           y3="5.93483"
                           yFract="0.67141908"
                           z3="2.55468"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s11s12s22s24s27;s29;s14s26;s19s21s26s31;s8s10s14s16s21s26s28s31s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s41s42s43s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.326">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79141"
                           xFract="0.99458963"
                           y3="0.14554"
                           yFract="0.01646523"
                           z3="0.21938"
                           zFract="0.02651269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71116"
                           xFract="0.19358692"
                           y3="1.22362"
                           yFract="0.13843056"
                           z3="1.5898"
                           zFract="0.19213184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45969"
                           xFract="0.95706149"
                           y3="0.06311"
                           yFract="0.00713976"
                           z3="2.69638"
                           zFract="0.32586516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46715"
                           xFract="0.16598159"
                           y3="1.25874"
                           yFract="0.14240375"
                           z3="3.98179"
                           zFract="0.48121061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17352"
                           xFract="0.01963066"
                           y3="8.81364"
                           yFract="0.99710456"
                           z3="5.64544"
                           zFract="0.68226742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62234"
                           xFract="0.18353854"
                           y3="1.21416"
                           yFract="0.13736033"
                           z3="7.01989"
                           zFract="0.8483736"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13329"
                           xFract="0.01507936"
                           y3="2.70186"
                           yFract="0.30566678"
                           z3="8.19732"
                           zFract="0.99066935"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32164"
                           xFract="0.14951975"
                           y3="4.47492"
                           yFract="0.50625657"
                           z3="1.40905"
                           zFract="0.17028769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05643"
                           xFract="0.00638404"
                           y3="2.74825"
                           yFract="0.31091497"
                           z3="2.8002"
                           zFract="0.33841211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34497"
                           xFract="0.15215912"
                           y3="4.60213"
                           yFract="0.52064809"
                           z3="4.12132"
                           zFract="0.4980732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.34668"
                           xFract="0.0392206"
                           y3="2.68293"
                           yFract="0.30352519"
                           z3="5.56685"
                           zFract="0.6727696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55409"
                           xFract="0.17581728"
                           y3="4.32659"
                           yFract="0.4894757"
                           z3="6.9263"
                           zFract="0.83706298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68728"
                           xFract="0.9828092"
                           y3="5.91067"
                           yFract="0.66868581"
                           z3="8.25827"
                           zFract="0.99803533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37018"
                           xFract="0.15501118"
                           y3="7.24739"
                           yFract="0.81991159"
                           z3="1.3805"
                           zFract="0.16683734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.47166"
                           xFract="0.95841568"
                           y3="5.95658"
                           yFract="0.6738797"
                           z3="2.82049"
                           zFract="0.34086421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40311"
                           xFract="0.15873661"
                           y3="7.56197"
                           yFract="0.85550065"
                           z3="3.93654"
                           zFract="0.47574202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10263"
                           xFract="0.01161074"
                           y3="5.94765"
                           yFract="0.67286943"
                           z3="5.68823"
                           zFract="0.68743872"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43569"
                           xFract="0.16242245"
                           y3="7.53539"
                           yFract="0.8524936"
                           z3="7.28261"
                           zFract="0.88012406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05287"
                           xFract="0.34537723"
                           y3="8.75757"
                           yFract="0.99076125"
                           z3="0.2177"
                           zFract="0.02630966"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46926"
                           xFract="0.50561624"
                           y3="1.5549"
                           yFract="0.17590892"
                           z3="1.29502"
                           zFract="0.15650684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14934"
                           xFract="0.35629107"
                           y3="8.59359"
                           yFract="0.97220986"
                           z3="2.60954"
                           zFract="0.3153703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39151"
                           xFract="0.49682023"
                           y3="1.31233"
                           yFract="0.14846649"
                           z3="3.97863"
                           zFract="0.48082871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01914"
                           xFract="0.34156129"
                           y3="8.77925"
                           yFract="0.99321395"
                           z3="5.46509"
                           zFract="0.66047162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.16725"
                           xFract="0.47144925"
                           y3="1.3877"
                           yFract="0.15699325"
                           z3="7.14005"
                           zFract="0.86289528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0028"
                           xFract="0.33971271"
                           y3="3.22095"
                           yFract="0.36439246"
                           z3="0.35927"
                           zFract="0.0434188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49096"
                           xFract="0.5080712"
                           y3="4.63545"
                           yFract="0.52441764"
                           z3="1.44814"
                           zFract="0.17501182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94278"
                           xFract="0.33292253"
                           y3="3.03612"
                           yFract="0.34348227"
                           z3="2.9102"
                           zFract="0.35170592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33465"
                           xFract="0.49038754"
                           y3="4.82718"
                           yFract="0.54610844"
                           z3="4.04079"
                           zFract="0.48834092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03548"
                           xFract="0.34340987"
                           y3="2.78503"
                           yFract="0.31507596"
                           z3="5.29852"
                           zFract="0.64034116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34122"
                           xFract="0.49113082"
                           y3="4.4283"
                           yFract="0.50098235"
                           z3="6.73086"
                           zFract="0.81344351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12746"
                           xFract="0.35381575"
                           y3="6.05522"
                           yFract="0.68503904"
                           z3="8.26317"
                           zFract="0.99862751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57119"
                           xFract="0.51714778"
                           y3="7.00524"
                           yFract="0.79251668"
                           z3="1.38264"
                           zFract="0.16709596"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81675"
                           xFract="0.31866451"
                           y3="5.92913"
                           yFract="0.67077422"
                           z3="2.54373"
                           zFract="0.30741698"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50942"
                           xFract="0.51015962"
                           y3="7.25331"
                           yFract="0.82058133"
                           z3="4.0072"
                           zFract="0.48428148"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70582"
                           xFract="0.30611478"
                           y3="6.19069"
                           yFract="0.70036503"
                           z3="5.63236"
                           zFract="0.68068667"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4879"
                           xFract="0.50772502"
                           y3="7.27524"
                           yFract="0.82306232"
                           z3="6.94786"
                           zFract="0.83966857"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97446"
                           xFract="0.6759025"
                           y3="0.18389"
                           yFract="0.02080384"
                           z3="8.05884"
                           zFract="0.97393365"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17316"
                           xFract="0.8115138"
                           y3="1.70331"
                           yFract="0.19269884"
                           z3="1.2580"
                           zFract="0.15203287"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92666"
                           xFract="0.67049479"
                           y3="0.0634"
                           yFract="0.00717257"
                           z3="2.61085"
                           zFract="0.31552862"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33983"
                           xFract="0.83036951"
                           y3="1.57551"
                           yFract="0.17824057"
                           z3="4.16568"
                           zFract="0.50343423"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76835"
                           xFract="0.65258486"
                           y3="0.19981"
                           yFract="0.0226049"
                           z3="5.46025"
                           zFract="0.65988669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28832"
                           xFract="0.82454208"
                           y3="1.49056"
                           yFract="0.16863001"
                           z3="6.67792"
                           zFract="0.80704556"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74718"
                           xFract="0.65018986"
                           y3="2.93895"
                           yFract="0.33248924"
                           z3="8.17168"
                           zFract="0.98757069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49105"
                           xFract="0.84747733"
                           y3="4.24381"
                           yFract="0.48011063"
                           z3="1.24953"
                           zFract="0.15100924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79082"
                           xFract="0.65512694"
                           y3="3.07075"
                           yFract="0.34740003"
                           z3="2.73077"
                           zFract="0.33002129"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46735"
                           xFract="0.8447961"
                           y3="4.22817"
                           yFract="0.47834125"
                           z3="4.37969"
                           zFract="0.52929795"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.52467"
                           xFract="0.62501686"
                           y3="2.86581"
                           yFract="0.32421476"
                           z3="5.47352"
                           zFract="0.6614904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57315"
                           xFract="0.85676546"
                           y3="4.13894"
                           yFract="0.46824648"
                           z3="6.83668"
                           zFract="0.82623215"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16237"
                           xFract="0.69716113"
                           y3="5.84305"
                           yFract="0.66103582"
                           z3="8.15665"
                           zFract="0.98575427"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28414"
                           xFract="0.82406919"
                           y3="7.41178"
                           yFract="0.83850936"
                           z3="1.22063"
                           zFract="0.14751659"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2216"
                           xFract="0.70386194"
                           y3="5.77648"
                           yFract="0.65350463"
                           z3="2.7580"
                           zFract="0.33331212"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08521"
                           xFract="0.80156385"
                           y3="7.49389"
                           yFract="0.84779862"
                           z3="4.22578"
                           zFract="0.51069749"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95744"
                           xFract="0.67397699"
                           y3="5.95905"
                           yFract="0.67415913"
                           z3="5.67148"
                           zFract="0.68541443"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39528"
                           xFract="0.83664268"
                           y3="7.6102"
                           yFract="0.860957"
                           z3="6.90693"
                           zFract="0.83472207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;;s16;s6;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s12s22s24s27;s29;s18s30;s19s21s26;s8s10s14s16s21s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s41s42s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79001"
                           xFract="0.99443125"
                           y3="0.16096"
                           yFract="0.01820972"
                           z3="0.21047"
                           zFract="0.0254359"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7131"
                           xFract="0.1938064"
                           y3="1.23413"
                           yFract="0.13961957"
                           z3="1.58558"
                           zFract="0.19162184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45476"
                           xFract="0.95650375"
                           y3="0.05876"
                           yFract="0.00664764"
                           z3="2.6798"
                           zFract="0.32386142"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45543"
                           xFract="0.16465568"
                           y3="1.2777"
                           yFract="0.14454873"
                           z3="3.97966"
                           zFract="0.48095319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17304"
                           xFract="0.01957636"
                           y3="8.82809"
                           yFract="0.99873931"
                           z3="5.65173"
                           zFract="0.68302759"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62423"
                           xFract="0.18375236"
                           y3="1.22057"
                           yFract="0.1380855"
                           z3="7.03744"
                           zFract="0.85049457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13183"
                           xFract="0.01491419"
                           y3="2.7030"
                           yFract="0.30579575"
                           z3="8.2048"
                           zFract="0.99157333"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33141"
                           xFract="0.15062505"
                           y3="4.48731"
                           yFract="0.50765827"
                           z3="1.39644"
                           zFract="0.16876373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06412"
                           xFract="0.00725402"
                           y3="2.73353"
                           yFract="0.30924967"
                           z3="2.79596"
                           zFract="0.33789969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36187"
                           xFract="0.15407105"
                           y3="4.60658"
                           yFract="0.52115152"
                           z3="4.10896"
                           zFract="0.49657946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.33464"
                           xFract="0.03785849"
                           y3="2.68859"
                           yFract="0.30416551"
                           z3="5.57653"
                           zFract="0.67393945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57144"
                           xFract="0.17778012"
                           y3="4.3186"
                           yFract="0.48857177"
                           z3="6.94304"
                           zFract="0.83908606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68339"
                           xFract="0.98236912"
                           y3="5.91163"
                           yFract="0.66879442"
                           z3="8.26563"
                           zFract="0.99892481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36516"
                           xFract="0.15444326"
                           y3="7.25831"
                           yFract="0.82114699"
                           z3="1.38787"
                           zFract="0.16772802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.48346"
                           xFract="0.95975064"
                           y3="5.95412"
                           yFract="0.67360139"
                           z3="2.81088"
                           zFract="0.33970281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41241"
                           xFract="0.15978874"
                           y3="7.5569"
                           yFract="0.85492707"
                           z3="3.9357"
                           zFract="0.4756405"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09053"
                           xFract="0.01024184"
                           y3="5.9516"
                           yFract="0.6733163"
                           z3="5.67325"
                           zFract="0.68562834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44251"
                           xFract="0.16319401"
                           y3="7.53542"
                           yFract="0.852497"
                           z3="7.27335"
                           zFract="0.87900496"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06975"
                           xFract="0.3472869"
                           y3="8.75159"
                           yFract="0.99008472"
                           z3="0.22384"
                           zFract="0.0270517"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47791"
                           xFract="0.50659483"
                           y3="1.56322"
                           yFract="0.17685018"
                           z3="1.30185"
                           zFract="0.15733226"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15397"
                           xFract="0.35681488"
                           y3="8.59048"
                           yFract="0.97185802"
                           z3="2.60582"
                           zFract="0.31492073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40524"
                           xFract="0.49837353"
                           y3="1.30498"
                           yFract="0.14763497"
                           z3="3.97167"
                           zFract="0.47998758"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02204"
                           xFract="0.34188937"
                           y3="8.78176"
                           yFract="0.99349791"
                           z3="5.47861"
                           zFract="0.66210555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.14695"
                           xFract="0.46915267"
                           y3="1.38091"
                           yFract="0.15622508"
                           z3="7.14202"
                           zFract="0.86313336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00637"
                           xFract="0.34011659"
                           y3="3.21331"
                           yFract="0.36352813"
                           z3="0.35694"
                           zFract="0.04313721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49008"
                           xFract="0.50797165"
                           y3="4.64165"
                           yFract="0.52511906"
                           z3="1.43703"
                           zFract="0.17366915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93457"
                           xFract="0.33199372"
                           y3="3.05171"
                           yFract="0.345246"
                           z3="2.90878"
                           zFract="0.35153431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32444"
                           xFract="0.48923247"
                           y3="4.81493"
                           yFract="0.54472257"
                           z3="4.04393"
                           zFract="0.4887204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05281"
                           xFract="0.34537044"
                           y3="2.77378"
                           yFract="0.31380323"
                           z3="5.29761"
                           zFract="0.64023118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33523"
                           xFract="0.49045316"
                           y3="4.41896"
                           yFract="0.4999257"
                           z3="6.75305"
                           zFract="0.81612523"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.12028"
                           xFract="0.35300346"
                           y3="6.05508"
                           yFract="0.6850232"
                           z3="8.24955"
                           zFract="0.9969815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57578"
                           xFract="0.51766706"
                           y3="7.01252"
                           yFract="0.79334028"
                           z3="1.37149"
                           zFract="0.16574845"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80681"
                           xFract="0.31753998"
                           y3="5.92325"
                           yFract="0.67010901"
                           z3="2.53457"
                           zFract="0.30630997"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50013"
                           xFract="0.50910862"
                           y3="7.26841"
                           yFract="0.82228962"
                           z3="4.01591"
                           zFract="0.4853341"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70553"
                           xFract="0.30608197"
                           y3="6.18808"
                           yFract="0.70006975"
                           z3="5.63458"
                           zFract="0.68095496"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49607"
                           xFract="0.50864931"
                           y3="7.27551"
                           yFract="0.82309286"
                           z3="6.93061"
                           zFract="0.83758386"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98547"
                           xFract="0.67714808"
                           y3="0.1886"
                           yFract="0.02133669"
                           z3="8.06043"
                           zFract="0.97412581"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17257"
                           xFract="0.81144706"
                           y3="1.69574"
                           yFract="0.19184243"
                           z3="1.2516"
                           zFract="0.15125941"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93123"
                           xFract="0.6710118"
                           y3="0.05876"
                           yFract="0.00664764"
                           z3="2.62156"
                           zFract="0.31682296"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32333"
                           xFract="0.82850283"
                           y3="1.56807"
                           yFract="0.17739887"
                           z3="4.17417"
                           zFract="0.50446027"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7646"
                           xFract="0.65216062"
                           y3="0.19239"
                           yFract="0.02176546"
                           z3="5.4648"
                           zFract="0.66043657"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29446"
                           xFract="0.82523671"
                           y3="1.48888"
                           yFract="0.16843994"
                           z3="6.69038"
                           zFract="0.80855138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74487"
                           xFract="0.64992853"
                           y3="2.94479"
                           yFract="0.33314993"
                           z3="8.17585"
                           zFract="0.98807464"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48565"
                           xFract="0.84686642"
                           y3="4.23957"
                           yFract="0.47963095"
                           z3="1.25621"
                           zFract="0.15181654"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78575"
                           xFract="0.65455336"
                           y3="3.06251"
                           yFract="0.34646782"
                           z3="2.72819"
                           zFract="0.32970949"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46881"
                           xFract="0.84496127"
                           y3="4.22929"
                           yFract="0.47846796"
                           z3="4.36914"
                           zFract="0.52802295"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.53839"
                           xFract="0.62656903"
                           y3="2.87422"
                           yFract="0.3251662"
                           z3="5.45684"
                           zFract="0.65947458"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56157"
                           xFract="0.8554554"
                           y3="4.15208"
                           yFract="0.46973304"
                           z3="6.8386"
                           zFract="0.82646419"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15781"
                           xFract="0.69664525"
                           y3="5.83749"
                           yFract="0.66040681"
                           z3="8.15512"
                           zFract="0.98556936"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27956"
                           xFract="0.82355105"
                           y3="7.4001"
                           yFract="0.83718798"
                           z3="1.22626"
                           zFract="0.148197"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.22407"
                           xFract="0.70414137"
                           y3="5.78913"
                           yFract="0.65493575"
                           z3="2.76351"
                           zFract="0.33397802"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08254"
                           xFract="0.80126178"
                           y3="7.4898"
                           yFract="0.84733591"
                           z3="4.2277"
                           zFract="0.51092953"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95129"
                           xFract="0.67328123"
                           y3="5.94203"
                           yFract="0.67223363"
                           z3="5.67917"
                           zFract="0.68634379"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38045"
                           xFract="0.83496493"
                           y3="7.59032"
                           yFract="0.85870794"
                           z3="6.90956"
                           zFract="0.83503991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s5s14;s10s12;s5s17;s14;;s14s16s19;s20;s16;s6;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s22s24s27;s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s29s30s40s42s46;s13s42s43s46;s13s36s48;s15;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.328">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78821"
                           xFract="0.99422761"
                           y3="0.17655"
                           yFract="0.01997345"
                           z3="0.20102"
                           zFract="0.02429384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71385"
                           xFract="0.19389125"
                           y3="1.24621"
                           yFract="0.14098621"
                           z3="1.58057"
                           zFract="0.19101636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45107"
                           xFract="0.95608629"
                           y3="0.05434"
                           yFract="0.00614759"
                           z3="2.66354"
                           zFract="0.32189636"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44477"
                           xFract="0.16344969"
                           y3="1.29591"
                           yFract="0.14660887"
                           z3="3.97814"
                           zFract="0.48076949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17174"
                           xFract="0.01942929"
                           y3="0.00318"
                           yFract="0.00035976"
                           z3="5.65691"
                           zFract="0.68365361"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62704"
                           xFract="0.18407026"
                           y3="1.22811"
                           yFract="0.13893852"
                           z3="7.05519"
                           zFract="0.85263971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13082"
                           xFract="0.01479993"
                           y3="2.70444"
                           yFract="0.30595866"
                           z3="8.21289"
                           zFract="0.99255103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34014"
                           xFract="0.15161269"
                           y3="4.49961"
                           yFract="0.50904979"
                           z3="1.38392"
                           zFract="0.16725065"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07171"
                           xFract="0.00811269"
                           y3="2.72003"
                           yFract="0.30772238"
                           z3="2.79101"
                           zFract="0.33730147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.37892"
                           xFract="0.15599995"
                           y3="4.61051"
                           yFract="0.52159613"
                           z3="4.0967"
                           zFract="0.49509781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.32232"
                           xFract="0.0364647"
                           y3="2.69479"
                           yFract="0.30486693"
                           z3="5.58571"
                           zFract="0.67504888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58892"
                           xFract="0.17975767"
                           y3="4.3111"
                           yFract="0.48772329"
                           z3="6.95965"
                           zFract="0.84109343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68024"
                           xFract="0.98201275"
                           y3="5.91221"
                           yFract="0.66886003"
                           z3="8.27231"
                           zFract="0.99973211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35901"
                           xFract="0.15374749"
                           y3="7.27017"
                           yFract="0.82248874"
                           z3="1.39539"
                           zFract="0.16863684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.49752"
                           xFract="0.96134127"
                           y3="5.95173"
                           yFract="0.67333101"
                           z3="2.80152"
                           zFract="0.33857163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42118"
                           xFract="0.16078091"
                           y3="7.55097"
                           yFract="0.8542562"
                           z3="3.93514"
                           zFract="0.47557282"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07799"
                           xFract="0.00882316"
                           y3="5.95624"
                           yFract="0.67384123"
                           z3="5.65808"
                           zFract="0.683795"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44908"
                           xFract="0.16393729"
                           y3="7.53485"
                           yFract="0.85243251"
                           z3="7.26264"
                           zFract="0.87771063"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08703"
                           xFract="0.34924182"
                           y3="8.74396"
                           yFract="0.98922152"
                           z3="0.22977"
                           zFract="0.02776836"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48607"
                           xFract="0.50751799"
                           y3="1.57095"
                           yFract="0.17772469"
                           z3="1.31003"
                           zFract="0.15832084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15885"
                           xFract="0.35736696"
                           y3="8.58733"
                           yFract="0.97150166"
                           z3="2.60282"
                           zFract="0.31455817"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4184"
                           xFract="0.49986235"
                           y3="1.29835"
                           yFract="0.14688491"
                           z3="3.96392"
                           zFract="0.47905097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02474"
                           xFract="0.34219483"
                           y3="8.78375"
                           yFract="0.99372304"
                           z3="5.49199"
                           zFract="0.66372256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.12704"
                           xFract="0.46690021"
                           y3="1.37562"
                           yFract="0.15562662"
                           z3="7.14227"
                           zFract="0.86316357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00946"
                           xFract="0.34046617"
                           y3="3.20455"
                           yFract="0.36253709"
                           z3="0.35319"
                           zFract="0.04268401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49003"
                           xFract="0.50796599"
                           y3="4.64689"
                           yFract="0.52571187"
                           z3="1.4258"
                           zFract="0.17231197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92641"
                           xFract="0.33107056"
                           y3="3.06745"
                           yFract="0.3470267"
                           z3="2.90638"
                           zFract="0.35124426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31436"
                           xFract="0.4880921"
                           y3="4.80166"
                           yFract="0.54322131"
                           z3="4.04805"
                           zFract="0.48921832"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06906"
                           xFract="0.34720884"
                           y3="2.76315"
                           yFract="0.31260063"
                           z3="5.29778"
                           zFract="0.64025173"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32846"
                           xFract="0.48968726"
                           y3="4.41037"
                           yFract="0.4989539"
                           z3="6.7757"
                           zFract="0.81886255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.11061"
                           xFract="0.35190947"
                           y3="6.05283"
                           yFract="0.68476865"
                           z3="8.23549"
                           zFract="0.99528231"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58234"
                           xFract="0.5184092"
                           y3="7.02225"
                           yFract="0.79444106"
                           z3="1.36093"
                           zFract="0.16447225"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79705"
                           xFract="0.31643581"
                           y3="5.91734"
                           yFract="0.6694404"
                           z3="2.52721"
                           zFract="0.30542049"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49122"
                           xFract="0.50810062"
                           y3="7.28338"
                           yFract="0.82398321"
                           z3="4.02531"
                           zFract="0.48647012"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70549"
                           xFract="0.30607744"
                           y3="6.18494"
                           yFract="0.69971452"
                           z3="5.63626"
                           zFract="0.68115799"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50484"
                           xFract="0.50964148"
                           y3="7.27742"
                           yFract="0.82330894"
                           z3="6.91293"
                           zFract="0.83544718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99514"
                           xFract="0.67824207"
                           y3="0.19243"
                           yFract="0.02176999"
                           z3="8.06367"
                           zFract="0.97451737"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17269"
                           xFract="0.81146063"
                           y3="1.68784"
                           yFract="0.19094868"
                           z3="1.24603"
                           zFract="0.15058626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9354"
                           xFract="0.67148356"
                           y3="0.05383"
                           yFract="0.00608989"
                           z3="2.63202"
                           zFract="0.31808708"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30661"
                           xFract="0.82661127"
                           y3="1.56078"
                           yFract="0.17657413"
                           z3="4.18288"
                           zFract="0.5055129"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76022"
                           xFract="0.6516651"
                           y3="0.18396"
                           yFract="0.02081176"
                           z3="5.47017"
                           zFract="0.66108555"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30174"
                           xFract="0.82606031"
                           y3="1.48836"
                           yFract="0.16838112"
                           z3="6.70315"
                           zFract="0.81009467"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74266"
                           xFract="0.6496785"
                           y3="2.95196"
                           yFract="0.33396108"
                           z3="8.17909"
                           zFract="0.98846621"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48018"
                           xFract="0.84624758"
                           y3="4.23493"
                           yFract="0.47910602"
                           z3="1.26323"
                           zFract="0.15266493"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78091"
                           xFract="0.6540058"
                           y3="3.05451"
                           yFract="0.34556277"
                           z3="2.72658"
                           zFract="0.32951492"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47023"
                           xFract="0.84512192"
                           y3="4.23038"
                           yFract="0.47859127"
                           z3="4.35828"
                           zFract="0.52671049"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.55306"
                           xFract="0.62822868"
                           y3="2.88267"
                           yFract="0.32612217"
                           z3="5.44002"
                           zFract="0.65744183"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54946"
                           xFract="0.85408537"
                           y3="4.16535"
                           yFract="0.4712343"
                           z3="6.8405"
                           zFract="0.82669381"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.15241"
                           xFract="0.69603433"
                           y3="5.83081"
                           yFract="0.65965109"
                           z3="8.15326"
                           zFract="0.98534458"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27472"
                           xFract="0.82300349"
                           y3="7.38886"
                           yFract="0.83591637"
                           z3="1.23224"
                           zFract="0.1489197"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2249"
                           xFract="0.70423527"
                           y3="5.80118"
                           yFract="0.65629899"
                           z3="2.76924"
                           zFract="0.3346705"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08142"
                           xFract="0.80113508"
                           y3="7.48574"
                           yFract="0.8468766"
                           z3="4.23004"
                           zFract="0.51121232"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94584"
                           xFract="0.67266466"
                           y3="5.92392"
                           yFract="0.67018481"
                           z3="5.68598"
                           zFract="0.6871668"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36608"
                           xFract="0.83333923"
                           y3="7.56982"
                           yFract="0.85638874"
                           z3="6.91152"
                           zFract="0.83527678"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;s9;s4s6s7s10;s7s11;;;;s14;s10s12;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s22s24s27;s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s24s28s29s30s40s42s46;s13s43s46;s13s36s48;s15;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s13s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7860"
                           xFract="0.99397759"
                           y3="0.19201"
                           yFract="0.02172247"
                           z3="0.19105"
                           zFract="0.02308893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71358"
                           xFract="0.1938607"
                           y3="1.25964"
                           yFract="0.14250557"
                           z3="1.57479"
                           zFract="0.19031783"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44866"
                           xFract="0.95581365"
                           y3="0.04994"
                           yFract="0.00564981"
                           z3="2.64779"
                           zFract="0.31999293"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43532"
                           xFract="0.1623806"
                           y3="1.31312"
                           yFract="0.14855587"
                           z3="3.97733"
                           zFract="0.4806716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16965"
                           xFract="0.01919284"
                           y3="0.01728"
                           yFract="0.00195492"
                           z3="5.6610"
                           zFract="0.68414789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63075"
                           xFract="0.18448998"
                           y3="1.23672"
                           yFract="0.13991258"
                           z3="7.07302"
                           zFract="0.85479451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13023"
                           xFract="0.01473318"
                           y3="2.70629"
                           yFract="0.30616795"
                           z3="8.22153"
                           zFract="0.9935952"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34774"
                           xFract="0.1524725"
                           y3="4.51164"
                           yFract="0.51041077"
                           z3="1.37146"
                           zFract="0.16574483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07896"
                           xFract="0.0089329"
                           y3="2.70793"
                           yFract="0.30635349"
                           z3="2.7853"
                           zFract="0.3366114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39595"
                           xFract="0.15792659"
                           y3="4.61391"
                           yFract="0.52198078"
                           z3="4.08473"
                           zFract="0.4936512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.30983"
                           xFract="0.03505168"
                           y3="2.70156"
                           yFract="0.30563284"
                           z3="5.5944"
                           zFract="0.6760991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60635"
                           xFract="0.18172956"
                           y3="4.30414"
                           yFract="0.48693589"
                           z3="6.97595"
                           zFract="0.84306333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67789"
                           xFract="0.98174689"
                           y3="5.91241"
                           yFract="0.66888266"
                           z3="0.00374"
                           zFract="0.00045199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35179"
                           xFract="0.15293068"
                           y3="7.28298"
                           yFract="0.82393796"
                           z3="1.40289"
                           zFract="0.16954323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.51367"
                           xFract="0.96316836"
                           y3="5.9494"
                           yFract="0.67306741"
                           z3="2.79246"
                           zFract="0.33747671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42934"
                           xFract="0.16170407"
                           y3="7.54435"
                           yFract="0.85350726"
                           z3="3.93493"
                           zFract="0.47554744"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06515"
                           xFract="0.00737055"
                           y3="5.96146"
                           yFract="0.67443178"
                           z3="5.6428"
                           zFract="0.68194837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45528"
                           xFract="0.16463871"
                           y3="7.53377"
                           yFract="0.85231033"
                           z3="7.25066"
                           zFract="0.87626281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10452"
                           xFract="0.3512205"
                           y3="8.73467"
                           yFract="0.98817052"
                           z3="0.23553"
                           zFract="0.02846447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49368"
                           xFract="0.50837892"
                           y3="1.57797"
                           yFract="0.17851887"
                           z3="1.31945"
                           zFract="0.15945927"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16385"
                           xFract="0.35793262"
                           y3="8.58429"
                           yFract="0.97115774"
                           z3="2.6005"
                           zFract="0.3142778"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43084"
                           xFract="0.50126971"
                           y3="1.2925"
                           yFract="0.14622309"
                           z3="3.95547"
                           zFract="0.47802976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02712"
                           xFract="0.34246408"
                           y3="8.78527"
                           yFract="0.993895"
                           z3="5.50509"
                           zFract="0.66530573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.10788"
                           xFract="0.4647326"
                           y3="1.37197"
                           yFract="0.15521368"
                           z3="7.1409"
                           zFract="0.862998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01207"
                           xFract="0.34076145"
                           y3="3.19468"
                           yFract="0.36142048"
                           z3="0.34815"
                           zFract="0.04207491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4908"
                           xFract="0.5080531"
                           y3="4.6512"
                           yFract="0.52619947"
                           z3="1.41456"
                           zFract="0.17095359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9184"
                           xFract="0.33016437"
                           y3="3.08316"
                           yFract="0.348804"
                           z3="2.90301"
                           zFract="0.35083699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30448"
                           xFract="0.48697435"
                           y3="4.7876"
                           yFract="0.54163067"
                           z3="4.05307"
                           zFract="0.489825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08417"
                           xFract="0.34891826"
                           y3="2.75316"
                           yFract="0.31147045"
                           z3="5.29898"
                           zFract="0.64039675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32101"
                           xFract="0.48884442"
                           y3="4.40244"
                           yFract="0.49805676"
                           z3="6.79858"
                           zFract="0.82162766"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.09871"
                           xFract="0.3505632"
                           y3="6.04868"
                           yFract="0.68429915"
                           z3="8.22119"
                           zFract="0.99355411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59068"
                           xFract="0.51935272"
                           y3="7.0342"
                           yFract="0.79579298"
                           z3="1.35096"
                           zFract="0.16326734"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78776"
                           xFract="0.31538481"
                           y3="5.91156"
                           yFract="0.6687865"
                           z3="2.52163"
                           zFract="0.30474613"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48273"
                           xFract="0.50714013"
                           y3="7.29799"
                           yFract="0.82563607"
                           z3="4.03537"
                           zFract="0.4876859"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7057"
                           xFract="0.3061012"
                           y3="6.18123"
                           yFract="0.6992948"
                           z3="5.63737"
                           zFract="0.68129214"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51408"
                           xFract="0.51068681"
                           y3="7.2809"
                           yFract="0.82370264"
                           z3="6.89505"
                           zFract="0.83328633"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00329"
                           xFract="0.67916409"
                           y3="0.19533"
                           yFract="0.02209807"
                           z3="8.06848"
                           zFract="0.97509867"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17346"
                           xFract="0.81154774"
                           y3="1.67975"
                           yFract="0.19003345"
                           z3="1.24137"
                           zFract="0.15002308"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93918"
                           xFract="0.6719112"
                           y3="0.0486"
                           yFract="0.00549821"
                           z3="2.64209"
                           zFract="0.31930406"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2899"
                           xFract="0.82472083"
                           y3="1.55365"
                           yFract="0.1757675"
                           z3="4.19167"
                           zFract="0.5065752"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75529"
                           xFract="0.65110736"
                           y3="0.17463"
                           yFract="0.01975624"
                           z3="5.47644"
                           zFract="0.66184329"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31003"
                           xFract="0.82699818"
                           y3="1.48905"
                           yFract="0.16845918"
                           z3="6.71607"
                           zFract="0.81165609"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74058"
                           xFract="0.64944319"
                           y3="2.96032"
                           yFract="0.33490687"
                           z3="8.18137"
                           zFract="0.98874175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47466"
                           xFract="0.8456231"
                           y3="4.22993"
                           yFract="0.47854036"
                           z3="1.27057"
                           zFract="0.15355199"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77636"
                           xFract="0.65349105"
                           y3="3.0469"
                           yFract="0.34470183"
                           z3="2.72593"
                           zFract="0.32943637"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47164"
                           xFract="0.84528144"
                           y3="4.23143"
                           yFract="0.47871006"
                           z3="4.34714"
                           zFract="0.52536419"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.56852"
                           xFract="0.6299777"
                           y3="2.8912"
                           yFract="0.32708718"
                           z3="5.42325"
                           zFract="0.65541513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53693"
                           xFract="0.85266782"
                           y3="4.17865"
                           yFract="0.47273895"
                           z3="6.84234"
                           zFract="0.82691618"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1462"
                           xFract="0.69533178"
                           y3="5.82301"
                           yFract="0.65876866"
                           z3="8.15115"
                           zFract="0.98508958"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.26965"
                           xFract="0.82242991"
                           y3="7.37818"
                           yFract="0.83470812"
                           z3="1.23844"
                           zFract="0.14966898"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.22406"
                           xFract="0.70414024"
                           y3="5.81249"
                           yFract="0.65757851"
                           z3="2.77516"
                           zFract="0.33538595"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08191"
                           xFract="0.80119051"
                           y3="7.48171"
                           yFract="0.84642068"
                           z3="4.23286"
                           zFract="0.51155313"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94111"
                           xFract="0.67212955"
                           y3="5.90473"
                           yFract="0.6680138"
                           z3="5.69172"
                           zFract="0.68786049"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35228"
                           xFract="0.831778"
                           y3="7.54888"
                           yFract="0.85401975"
                           z3="6.91274"
                           zFract="0.83542422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;s9;s4s5s6s7s10;s7s11;;;;s14;s10s12;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s4s22s24s27s28;s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s40s45;s22s28s29s30s40s42s46;s43s46;s30s36s48;s13s15;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78337"
                           xFract="0.99368005"
                           y3="0.20707"
                           yFract="0.02342624"
                           z3="0.18059"
                           zFract="0.02182481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71245"
                           xFract="0.19373286"
                           y3="1.27418"
                           yFract="0.14415051"
                           z3="1.56825"
                           zFract="0.18952746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44756"
                           xFract="0.9556892"
                           y3="0.0456"
                           yFract="0.00515882"
                           z3="2.63275"
                           zFract="0.3181753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42724"
                           xFract="0.16146649"
                           y3="1.32912"
                           yFract="0.15036598"
                           z3="3.97735"
                           zFract="0.48067402"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16678"
                           xFract="0.01886815"
                           y3="0.03106"
                           yFract="0.00351388"
                           z3="5.66403"
                           zFract="0.68451408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63531"
                           xFract="0.18500586"
                           y3="1.24635"
                           yFract="0.14100205"
                           z3="7.09079"
                           zFract="0.85694207"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13001"
                           xFract="0.01470829"
                           y3="2.70869"
                           yFract="0.30643947"
                           z3="8.23068"
                           zFract="0.994701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35415"
                           xFract="0.15319767"
                           y3="4.52325"
                           yFract="0.51172423"
                           z3="1.35903"
                           zFract="0.16424263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08564"
                           xFract="0.00968862"
                           y3="2.6974"
                           yFract="0.30516221"
                           z3="2.77882"
                           zFract="0.33582827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41278"
                           xFract="0.1598306"
                           y3="4.61679"
                           yFract="0.5223066"
                           z3="4.07321"
                           zFract="0.49225897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.29728"
                           xFract="0.03363188"
                           y3="2.70892"
                           yFract="0.30646549"
                           z3="5.60257"
                           zFract="0.67708646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62355"
                           xFract="0.18367543"
                           y3="4.29775"
                           yFract="0.48621297"
                           z3="6.99177"
                           zFract="0.84497522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67636"
                           xFract="0.9815738"
                           y3="5.91224"
                           yFract="0.66886343"
                           z3="0.00889"
                           zFract="0.00107438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34357"
                           xFract="0.15200074"
                           y3="7.29673"
                           yFract="0.82549352"
                           z3="1.41019"
                           zFract="0.17042546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.53168"
                           xFract="0.96520586"
                           y3="5.94713"
                           yFract="0.6728106"
                           z3="2.78376"
                           zFract="0.33642529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43686"
                           xFract="0.16255482"
                           y3="7.53717"
                           yFract="0.85269498"
                           z3="3.93512"
                           zFract="0.4755704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05216"
                           xFract="0.00590096"
                           y3="5.96715"
                           yFract="0.6750755"
                           z3="5.62748"
                           zFract="0.68009691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4610"
                           xFract="0.16528582"
                           y3="7.53229"
                           yFract="0.85214289"
                           z3="7.23759"
                           zFract="0.87468326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12201"
                           xFract="0.35319918"
                           y3="8.72377"
                           yFract="0.98693739"
                           z3="0.24112"
                           zFract="0.02914004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50066"
                           xFract="0.50916858"
                           y3="1.58415"
                           yFract="0.17921803"
                           z3="1.32997"
                           zFract="0.16073064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16882"
                           xFract="0.35849489"
                           y3="8.58146"
                           yFract="0.97083757"
                           z3="2.59883"
                           zFract="0.31407597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44244"
                           xFract="0.50258204"
                           y3="1.2875"
                           yFract="0.14565743"
                           z3="3.94645"
                           zFract="0.47693967"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02906"
                           xFract="0.34268356"
                           y3="8.78634"
                           yFract="0.99401605"
                           z3="5.51773"
                           zFract="0.66683331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.08983"
                           xFract="0.46269057"
                           y3="1.37003"
                           yFract="0.15499421"
                           z3="7.13805"
                           zFract="0.86265357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01422"
                           xFract="0.34100468"
                           y3="3.18371"
                           yFract="0.36017942"
                           z3="0.34197"
                           zFract="0.04132804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49238"
                           xFract="0.50823185"
                           y3="4.65464"
                           yFract="0.52658865"
                           z3="1.40343"
                           zFract="0.16960849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9106"
                           xFract="0.32928195"
                           y3="3.09868"
                           yFract="0.35055981"
                           z3="2.89868"
                           zFract="0.35031369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29486"
                           xFract="0.48588602"
                           y3="4.77294"
                           yFract="0.53997216"
                           z3="4.05892"
                           zFract="0.49053199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09807"
                           xFract="0.3504908"
                           y3="2.74383"
                           yFract="0.31041492"
                           z3="5.30113"
                           zFract="0.64065658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31295"
                           xFract="0.48793258"
                           y3="4.39513"
                           yFract="0.49722977"
                           z3="6.82147"
                           zFract="0.82439398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.08486"
                           xFract="0.34899632"
                           y3="6.04289"
                           yFract="0.68364412"
                           z3="8.20684"
                           zFract="0.99181987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60059"
                           xFract="0.52047386"
                           y3="7.04809"
                           yFract="0.79736439"
                           z3="1.34154"
                           zFract="0.16212891"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77924"
                           xFract="0.31442093"
                           y3="5.90608"
                           yFract="0.66816653"
                           z3="2.51777"
                           zFract="0.30427964"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47469"
                           xFract="0.50623055"
                           y3="7.31199"
                           yFract="0.82721992"
                           z3="4.04608"
                           zFract="0.48898023"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70617"
                           xFract="0.30615437"
                           y3="6.17694"
                           yFract="0.69880946"
                           z3="5.63791"
                           zFract="0.6813574"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52366"
                           xFract="0.51177062"
                           y3="7.28586"
                           yFract="0.82426378"
                           z3="6.87719"
                           zFract="0.8311279"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00978"
                           xFract="0.67989832"
                           y3="0.19726"
                           yFract="0.02231641"
                           z3="8.07476"
                           zFract="0.97585763"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1748"
                           xFract="0.81169934"
                           y3="1.67162"
                           yFract="0.18911368"
                           z3="1.2377"
                           zFract="0.14957955"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94259"
                           xFract="0.67229698"
                           y3="0.04303"
                           yFract="0.00486807"
                           z3="2.65165"
                           zFract="0.32045942"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27344"
                           xFract="0.82285868"
                           y3="1.54669"
                           yFract="0.1749801"
                           z3="4.20039"
                           zFract="0.50762904"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74989"
                           xFract="0.65049645"
                           y3="0.16454"
                           yFract="0.01861474"
                           z3="5.48366"
                           zFract="0.66271585"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31917"
                           xFract="0.8280322"
                           y3="1.49093"
                           yFract="0.16867187"
                           z3="6.72902"
                           zFract="0.81322114"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73866"
                           xFract="0.64922598"
                           y3="2.96972"
                           yFract="0.33597031"
                           z3="8.1827"
                           zFract="0.98890249"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46912"
                           xFract="0.84499634"
                           y3="4.22463"
                           yFract="0.47794076"
                           z3="1.27825"
                           zFract="0.15448014"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77215"
                           xFract="0.65301477"
                           y3="3.03979"
                           yFract="0.34389747"
                           z3="2.72624"
                           zFract="0.32947383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47309"
                           xFract="0.84544548"
                           y3="4.23242"
                           yFract="0.47882206"
                           z3="4.33572"
                           zFract="0.52398405"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5846"
                           xFract="0.63179686"
                           y3="2.89987"
                           yFract="0.32806804"
                           z3="5.40674"
                           zFract="0.65341985"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52411"
                           xFract="0.85121747"
                           y3="4.19187"
                           yFract="0.47423456"
                           z3="6.84412"
                           zFract="0.8271313"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13917"
                           xFract="0.69453647"
                           y3="5.81412"
                           yFract="0.65776292"
                           z3="8.14885"
                           zFract="0.98481162"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.26441"
                           xFract="0.8218371"
                           y3="7.36816"
                           yFract="0.83357454"
                           z3="1.24473"
                           zFract="0.15042915"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.22155"
                           xFract="0.70385628"
                           y3="5.82296"
                           yFract="0.658763"
                           z3="2.7813"
                           zFract="0.33612799"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08402"
                           xFract="0.80142922"
                           y3="7.47771"
                           yFract="0.84596815"
                           z3="4.23623"
                           zFract="0.5119604"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93709"
                           xFract="0.67167476"
                           y3="5.8845"
                           yFract="0.66572514"
                           z3="5.69625"
                           zFract="0.68840796"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33918"
                           xFract="0.83029598"
                           y3="7.52772"
                           yFract="0.85162588"
                           z3="6.91323"
                           zFract="0.83548344"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;s9;s4s5s6s7s10;s7s11;;;;s14;s10s12;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s4s22s24s27s28;s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s45;s22s28s29s30s40s42s46;s43s46;s30s36s48;s13s15s32;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.331">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78031"
                           xFract="0.99333387"
                           y3="0.22144"
                           yFract="0.02505195"
                           z3="0.16967"
                           zFract="0.0205051"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71064"
                           xFract="0.19352809"
                           y3="1.28961"
                           yFract="0.14589613"
                           z3="1.56099"
                           zFract="0.18865007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44778"
                           xFract="0.95571409"
                           y3="0.04141"
                           yFract="0.0046848"
                           z3="2.61857"
                           zFract="0.31646161"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42066"
                           xFract="0.16072208"
                           y3="1.34371"
                           yFract="0.15201657"
                           z3="3.97827"
                           zFract="0.4807852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16318"
                           xFract="0.01846088"
                           y3="0.04441"
                           yFract="0.00502419"
                           z3="5.66603"
                           zFract="0.68475578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64068"
                           xFract="0.18561338"
                           y3="1.25691"
                           yFract="0.14219672"
                           z3="7.10838"
                           zFract="0.85906787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13011"
                           xFract="0.0147196"
                           y3="2.71175"
                           yFract="0.30678565"
                           z3="8.24026"
                           zFract="0.99585877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3593"
                           xFract="0.1537803"
                           y3="4.53429"
                           yFract="0.51297321"
                           z3="1.3466"
                           zFract="0.16274043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09154"
                           xFract="0.0103561"
                           y3="2.68859"
                           yFract="0.30416551"
                           z3="2.77155"
                           zFract="0.33494967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42922"
                           xFract="0.16169049"
                           y3="4.61912"
                           yFract="0.5225702"
                           z3="4.06235"
                           zFract="0.49094651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28476"
                           xFract="0.03221546"
                           y3="2.71688"
                           yFract="0.30736602"
                           z3="5.61023"
                           zFract="0.6780122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64034"
                           xFract="0.18557491"
                           y3="4.29196"
                           yFract="0.48555794"
                           z3="7.0069"
                           zFract="0.84680372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67568"
                           xFract="0.98149687"
                           y3="5.91172"
                           yFract="0.6688046"
                           z3="0.01319"
                           zFract="0.00159405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33446"
                           xFract="0.1509701"
                           y3="7.31138"
                           yFract="0.82715091"
                           z3="1.41711"
                           zFract="0.17126176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.55126"
                           xFract="0.96742099"
                           y3="5.94488"
                           yFract="0.67255605"
                           z3="2.77549"
                           zFract="0.33542583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44369"
                           xFract="0.16332751"
                           y3="7.52957"
                           yFract="0.85183517"
                           z3="3.93579"
                           zFract="0.47565138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03913"
                           xFract="0.00442685"
                           y3="5.97321"
                           yFract="0.67576108"
                           z3="5.61217"
                           zFract="0.67824665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46613"
                           xFract="0.16586619"
                           y3="7.53053"
                           yFract="0.85194378"
                           z3="7.22362"
                           zFract="0.87299495"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13931"
                           xFract="0.35515636"
                           y3="8.71134"
                           yFract="0.98553115"
                           z3="0.24652"
                           zFract="0.02979264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50694"
                           xFract="0.50987905"
                           y3="1.5894"
                           yFract="0.17981197"
                           z3="1.34142"
                           zFract="0.16211441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17362"
                           xFract="0.35903792"
                           y3="8.57899"
                           yFract="0.97055814"
                           z3="2.59778"
                           zFract="0.31394908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45305"
                           xFract="0.50378237"
                           y3="1.2834"
                           yFract="0.14519358"
                           z3="3.93703"
                           zFract="0.47580123"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03044"
                           xFract="0.34283968"
                           y3="8.78702"
                           yFract="0.99409298"
                           z3="5.52977"
                           zFract="0.66828838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.07321"
                           xFract="0.46081032"
                           y3="1.36983"
                           yFract="0.15497158"
                           z3="7.13386"
                           zFract="0.8621472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01591"
                           xFract="0.34119587"
                           y3="3.17166"
                           yFract="0.35881618"
                           z3="0.3348"
                           zFract="0.04046153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4947"
                           xFract="0.50849432"
                           y3="4.65726"
                           yFract="0.52688505"
                           z3="1.39249"
                           zFract="0.16828636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90312"
                           xFract="0.32843572"
                           y3="3.11382"
                           yFract="0.35227263"
                           z3="2.89341"
                           zFract="0.3496768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28556"
                           xFract="0.48483389"
                           y3="4.7579"
                           yFract="0.53827065"
                           z3="4.06553"
                           zFract="0.49133082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11072"
                           xFract="0.35192192"
                           y3="2.73519"
                           yFract="0.30943746"
                           z3="5.30413"
                           zFract="0.64101914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30441"
                           xFract="0.48696643"
                           y3="4.3884"
                           yFract="0.49646839"
                           z3="6.84412"
                           zFract="0.8271313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0694"
                           xFract="0.3472473"
                           y3="6.03574"
                           yFract="0.68283523"
                           z3="8.19267"
                           zFract="0.99010739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61183"
                           xFract="0.52174547"
                           y3="7.06362"
                           yFract="0.79912133"
                           z3="1.33265"
                           zFract="0.16105453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77175"
                           xFract="0.31357357"
                           y3="5.9011"
                           yFract="0.66760314"
                           z3="2.51553"
                           zFract="0.30400893"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46717"
                           xFract="0.50537979"
                           y3="7.32519"
                           yFract="0.82871326"
                           z3="4.05741"
                           zFract="0.4903495"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70691"
                           xFract="0.30623809"
                           y3="6.17205"
                           yFract="0.69825625"
                           z3="5.63784"
                           zFract="0.68134894"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53343"
                           xFract="0.51287592"
                           y3="7.29215"
                           yFract="0.82497538"
                           z3="6.85959"
                           zFract="0.82900089"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01449"
                           xFract="0.68043117"
                           y3="0.19818"
                           yFract="0.0224205"
                           z3="8.08239"
                           zFract="0.97677974"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17662"
                           xFract="0.81190524"
                           y3="1.6636"
                           yFract="0.18820636"
                           z3="1.23507"
                           zFract="0.14926171"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94567"
                           xFract="0.67264543"
                           y3="0.0371"
                           yFract="0.0041972"
                           z3="2.66058"
                           zFract="0.32153863"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25746"
                           xFract="0.82105083"
                           y3="1.53992"
                           yFract="0.1742142"
                           z3="4.20893"
                           zFract="0.50866112"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74412"
                           xFract="0.64984368"
                           y3="0.15387"
                           yFract="0.01740762"
                           z3="5.49186"
                           zFract="0.66370685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32898"
                           xFract="0.82914203"
                           y3="1.49399"
                           yFract="0.16901805"
                           z3="6.7419"
                           zFract="0.81477772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73694"
                           xFract="0.64903139"
                           y3="2.97996"
                           yFract="0.33712878"
                           z3="8.18312"
                           zFract="0.98895324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46357"
                           xFract="0.84436846"
                           y3="4.21911"
                           yFract="0.47731627"
                           z3="1.28624"
                           zFract="0.15544575"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76836"
                           xFract="0.652586"
                           y3="3.03331"
                           yFract="0.34316437"
                           z3="2.7275"
                           zFract="0.32962611"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47461"
                           xFract="0.84561744"
                           y3="4.23336"
                           yFract="0.4789284"
                           z3="4.32404"
                           zFract="0.52257249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.60113"
                           xFract="0.63366693"
                           y3="2.9087"
                           yFract="0.32906699"
                           z3="5.39066"
                           zFract="0.65147654"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51113"
                           xFract="0.84974902"
                           y3="4.20489"
                           yFract="0.47570754"
                           z3="6.84579"
                           zFract="0.82733312"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13136"
                           xFract="0.69365291"
                           y3="5.8042"
                           yFract="0.65664065"
                           z3="8.14648"
                           zFract="0.9845252"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25904"
                           xFract="0.82122958"
                           y3="7.35887"
                           yFract="0.83252354"
                           z3="1.25098"
                           zFract="0.15118448"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21742"
                           xFract="0.70338904"
                           y3="5.83246"
                           yFract="0.65983776"
                           z3="2.78763"
                           zFract="0.33689299"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.08778"
                           xFract="0.8018546"
                           y3="7.47373"
                           yFract="0.84551788"
                           z3="4.24019"
                           zFract="0.51243898"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93378"
                           xFract="0.67130029"
                           y3="5.86325"
                           yFract="0.66332109"
                           z3="5.69943"
                           zFract="0.68879227"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32688"
                           xFract="0.82890445"
                           y3="7.50654"
                           yFract="0.84922974"
                           z3="6.91297"
                           zFract="0.83545202"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;s9;s4s5s6s7;s7s11;;;;s14;s10s16;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s45;s22s28s29s30s40s42s45s46;s43s46;s30s36s48;s13s15s32;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77685"
                           xFract="0.99294243"
                           y3="0.23486"
                           yFract="0.02657018"
                           z3="0.15833"
                           zFract="0.01913463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70833"
                           xFract="0.19326676"
                           y3="1.30566"
                           yFract="0.1477119"
                           z3="1.55306"
                           zFract="0.1876917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44933"
                           xFract="0.95588944"
                           y3="0.03741"
                           yFract="0.00423227"
                           z3="2.60542"
                           zFract="0.31487239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41568"
                           xFract="0.16015868"
                           y3="1.35672"
                           yFract="0.15348842"
                           z3="3.98018"
                           zFract="0.48101603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15892"
                           xFract="0.01797893"
                           y3="0.05727"
                           yFract="0.00647907"
                           z3="5.66706"
                           zFract="0.68488026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64679"
                           xFract="0.18630462"
                           y3="1.26831"
                           yFract="0.14348642"
                           z3="7.12563"
                           zFract="0.86115258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13048"
                           xFract="0.01476146"
                           y3="2.71557"
                           yFract="0.30721781"
                           z3="8.25023"
                           zFract="0.99706368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36318"
                           xFract="0.15421925"
                           y3="4.54461"
                           yFract="0.51414073"
                           z3="1.33419"
                           zFract="0.16124064"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09645"
                           xFract="0.01091158"
                           y3="2.68163"
                           yFract="0.30337812"
                           z3="2.76349"
                           zFract="0.3339756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44507"
                           xFract="0.16348363"
                           y3="4.62092"
                           yFract="0.52277384"
                           z3="4.05232"
                           zFract="0.48973436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27237"
                           xFract="0.03081376"
                           y3="2.72542"
                           yFract="0.30833216"
                           z3="5.61735"
                           zFract="0.67887267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65651"
                           xFract="0.18740426"
                           y3="4.28678"
                           yFract="0.48497192"
                           z3="7.02116"
                           zFract="0.84852708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67583"
                           xFract="0.98151384"
                           y3="5.91087"
                           yFract="0.66870843"
                           z3="0.01661"
                           zFract="0.00200737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32461"
                           xFract="0.14985575"
                           y3="7.32689"
                           yFract="0.82890558"
                           z3="1.42352"
                           zFract="0.17203643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.57211"
                           xFract="0.96977979"
                           y3="5.94265"
                           yFract="0.67230377"
                           z3="2.76768"
                           zFract="0.33448197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4498"
                           xFract="0.16401875"
                           y3="7.52166"
                           yFract="0.8509403"
                           z3="3.93698"
                           zFract="0.47579519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0262"
                           xFract="0.00296406"
                           y3="5.97955"
                           yFract="0.67647834"
                           z3="5.59691"
                           zFract="0.67640244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47057"
                           xFract="0.1663685"
                           y3="7.5286"
                           yFract="0.85172544"
                           z3="7.20889"
                           zFract="0.87121479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15626"
                           xFract="0.35707395"
                           y3="8.69752"
                           yFract="0.98396767"
                           z3="0.25167"
                           zFract="0.03041503"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51248"
                           xFract="0.5105058"
                           y3="1.59364"
                           yFract="0.18029165"
                           z3="1.3536"
                           zFract="0.1635864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17809"
                           xFract="0.35954362"
                           y3="8.57696"
                           yFract="0.97032848"
                           z3="2.5973"
                           zFract="0.31389107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46257"
                           xFract="0.50485939"
                           y3="1.28025"
                           yFract="0.14483722"
                           z3="3.92738"
                           zFract="0.474635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03117"
                           xFract="0.34292227"
                           y3="8.78734"
                           yFract="0.99412919"
                           z3="5.54106"
                           zFract="0.6696528"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.05832"
                           xFract="0.45912578"
                           y3="1.37139"
                           yFract="0.15514807"
                           z3="7.12856"
                           zFract="0.86150668"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01716"
                           xFract="0.34133729"
                           y3="3.15858"
                           yFract="0.35733641"
                           z3="0.32686"
                           zFract="0.03950196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49767"
                           xFract="0.50883032"
                           y3="4.65914"
                           yFract="0.52709774"
                           z3="1.38185"
                           zFract="0.16700049"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89601"
                           xFract="0.32763135"
                           y3="3.1284"
                           yFract="0.35392209"
                           z3="2.8872"
                           zFract="0.3489263"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27664"
                           xFract="0.48382476"
                           y3="4.74265"
                           yFract="0.53654539"
                           z3="4.07282"
                           zFract="0.49221184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12208"
                           xFract="0.3532071"
                           y3="2.72726"
                           yFract="0.30854033"
                           z3="5.30786"
                           zFract="0.64146992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29549"
                           xFract="0.48595729"
                           y3="4.3822"
                           yFract="0.49576697"
                           z3="6.86627"
                           zFract="0.82980819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.05268"
                           xFract="0.34535574"
                           y3="6.02753"
                           yFract="0.68190641"
                           z3="8.17891"
                           zFract="0.98844445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62419"
                           xFract="0.52314378"
                           y3="7.08045"
                           yFract="0.80102534"
                           z3="1.32423"
                           zFract="0.16003695"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76553"
                           xFract="0.31286989"
                           y3="5.89678"
                           yFract="0.66711441"
                           z3="2.5148"
                           zFract="0.30392071"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4602"
                           xFract="0.50459126"
                           y3="7.33739"
                           yFract="0.83009347"
                           z3="4.06932"
                           zFract="0.49178885"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70793"
                           xFract="0.30635349"
                           y3="6.16655"
                           yFract="0.69763402"
                           z3="5.63718"
                           zFract="0.68126918"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54325"
                           xFract="0.51398687"
                           y3="7.29957"
                           yFract="0.82581482"
                           z3="6.84247"
                           zFract="0.82693189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01734"
                           xFract="0.6807536"
                           y3="0.19806"
                           yFract="0.02240692"
                           z3="8.09121"
                           zFract="0.97784566"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17884"
                           xFract="0.81215639"
                           y3="1.65584"
                           yFract="0.18732846"
                           z3="1.23353"
                           zFract="0.1490756"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94844"
                           xFract="0.6729588"
                           y3="0.03079"
                           yFract="0.00348333"
                           z3="2.66877"
                           zFract="0.32252842"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24217"
                           xFract="0.81932104"
                           y3="1.53332"
                           yFract="0.17346753"
                           z3="4.21716"
                           zFract="0.50965574"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7381"
                           xFract="0.64916262"
                           y3="0.14278"
                           yFract="0.01615298"
                           z3="5.50104"
                           zFract="0.66481627"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33924"
                           xFract="0.83030276"
                           y3="1.49821"
                           yFract="0.16949547"
                           z3="6.7546"
                           zFract="0.81631255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73547"
                           xFract="0.64886509"
                           y3="2.99085"
                           yFract="0.33836079"
                           z3="8.18269"
                           zFract="0.98890128"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45804"
                           xFract="0.84374284"
                           y3="4.21344"
                           yFract="0.47667482"
                           z3="1.29454"
                           zFract="0.15644883"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76504"
                           xFract="0.6522104"
                           y3="3.02758"
                           yFract="0.34251612"
                           z3="2.7297"
                           zFract="0.32989198"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47626"
                           xFract="0.84580411"
                           y3="4.23424"
                           yFract="0.47902796"
                           z3="4.31212"
                           zFract="0.52113192"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6179"
                           xFract="0.63556416"
                           y3="2.91773"
                           yFract="0.33008858"
                           z3="5.37521"
                           zFract="0.64960936"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49815"
                           xFract="0.84828057"
                           y3="4.21761"
                           yFract="0.47714658"
                           z3="6.84732"
                           zFract="0.82751803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1228"
                           xFract="0.6926845"
                           y3="5.79332"
                           yFract="0.65540977"
                           z3="8.14413"
                           zFract="0.98424119"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2536"
                           xFract="0.82061414"
                           y3="7.35035"
                           yFract="0.83155966"
                           z3="1.25706"
                           zFract="0.15191926"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21176"
                           xFract="0.70274872"
                           y3="5.84091"
                           yFract="0.66079372"
                           z3="2.79416"
                           zFract="0.33768215"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.09317"
                           xFract="0.80246438"
                           y3="7.4698"
                           yFract="0.84507327"
                           z3="4.24476"
                           zFract="0.51299128"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93112"
                           xFract="0.67099936"
                           y3="5.84106"
                           yFract="0.66081069"
                           z3="5.70115"
                           zFract="0.68900014"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31543"
                           xFract="0.82760909"
                           y3="7.48554"
                           yFract="0.84685397"
                           z3="6.91199"
                           zFract="0.83533358"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;;s4s5s6s7;s7s11;;;;s14;s10s16;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s45;s22s28s29s30s40s42s45s46;s43s46;s30s36s48;s13s15s32;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.333">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77304"
                           xFract="0.9925114"
                           y3="0.2471"
                           yFract="0.02795491"
                           z3="0.14659"
                           zFract="0.01771582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7057"
                           xFract="0.19296922"
                           y3="1.32209"
                           yFract="0.14957066"
                           z3="1.54451"
                           zFract="0.18665841"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45217"
                           xFract="0.95621074"
                           y3="0.03368"
                           yFract="0.00381029"
                           z3="2.59344"
                           zFract="0.31342457"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4124"
                           xFract="0.15978761"
                           y3="1.36804"
                           yFract="0.15476908"
                           z3="3.98312"
                           zFract="0.48137134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15406"
                           xFract="0.01742911"
                           y3="0.06958"
                           yFract="0.00787172"
                           z3="5.66717"
                           zFract="0.68489356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65354"
                           xFract="0.18706826"
                           y3="1.28045"
                           yFract="0.14485985"
                           z3="7.1424"
                           zFract="0.86317928"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13107"
                           xFract="0.01482821"
                           y3="2.72025"
                           yFract="0.30774727"
                           z3="8.26052"
                           zFract="0.99830725"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36581"
                           xFract="0.15451679"
                           y3="4.55408"
                           yFract="0.51521209"
                           z3="1.32178"
                           zFract="0.15974086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10022"
                           xFract="0.01133809"
                           y3="2.67661"
                           yFract="0.30281019"
                           z3="2.75467"
                           zFract="0.33290968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46014"
                           xFract="0.16518853"
                           y3="4.6222"
                           yFract="0.52291864"
                           z3="4.04331"
                           zFract="0.48864547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2602"
                           xFract="0.02943694"
                           y3="2.73455"
                           yFract="0.30936506"
                           z3="5.62392"
                           zFract="0.67966667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67188"
                           xFract="0.1891431"
                           y3="4.28218"
                           yFract="0.48445151"
                           z3="7.03433"
                           zFract="0.85011872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67678"
                           xFract="0.98162131"
                           y3="5.90972"
                           yFract="0.66857833"
                           z3="0.01913"
                           zFract="0.00231191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31415"
                           xFract="0.14867239"
                           y3="7.34319"
                           yFract="0.83074963"
                           z3="1.42927"
                           zFract="0.17273133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.59394"
                           xFract="0.97224946"
                           y3="5.94042"
                           yFract="0.67205148"
                           z3="2.76039"
                           zFract="0.33360095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45518"
                           xFract="0.1646274"
                           y3="7.51359"
                           yFract="0.85002732"
                           z3="3.93873"
                           zFract="0.47600668"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01347"
                           xFract="0.00152389"
                           y3="5.98608"
                           yFract="0.67721709"
                           z3="5.58174"
                           zFract="0.6745691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47422"
                           xFract="0.16678143"
                           y3="7.52664"
                           yFract="0.8515037"
                           z3="7.19358"
                           zFract="0.86936453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17269"
                           xFract="0.35893271"
                           y3="8.6825"
                           yFract="0.98226843"
                           z3="0.25649"
                           zFract="0.03099754"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5172"
                           xFract="0.51103979"
                           y3="1.59681"
                           yFract="0.18065028"
                           z3="1.36628"
                           zFract="0.16511881"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18209"
                           xFract="0.35999615"
                           y3="8.57546"
                           yFract="0.97015878"
                           z3="2.59735"
                           zFract="0.31389711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47091"
                           xFract="0.50580291"
                           y3="1.27809"
                           yFract="0.14459285"
                           z3="3.91772"
                           zFract="0.47346757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03115"
                           xFract="0.34292001"
                           y3="8.78732"
                           yFract="0.99412692"
                           z3="5.55148"
                           zFract="0.67091209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.04543"
                           xFract="0.45766751"
                           y3="1.37465"
                           yFract="0.15551688"
                           z3="7.12237"
                           zFract="0.8607586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01801"
                           xFract="0.34143345"
                           y3="3.14451"
                           yFract="0.35574465"
                           z3="0.31835"
                           zFract="0.0384735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50119"
                           xFract="0.50922854"
                           y3="4.66034"
                           yFract="0.5272335"
                           z3="1.3716"
                           zFract="0.16576175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88937"
                           xFract="0.32688015"
                           y3="3.14226"
                           yFract="0.3554901"
                           z3="2.88004"
                           zFract="0.348061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26816"
                           xFract="0.4828654"
                           y3="4.72737"
                           yFract="0.53481673"
                           z3="4.08072"
                           zFract="0.49316658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13213"
                           xFract="0.35434407"
                           y3="2.72007"
                           yFract="0.30772691"
                           z3="5.31218"
                           zFract="0.64199201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28629"
                           xFract="0.48491648"
                           y3="4.37652"
                           yFract="0.49512438"
                           z3="6.88767"
                           zFract="0.83239444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.03503"
                           xFract="0.34335896"
                           y3="6.01856"
                           yFract="0.68089162"
                           z3="8.16579"
                           zFract="0.98685886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63747"
                           xFract="0.52464617"
                           y3="7.09825"
                           yFract="0.80303909"
                           z3="1.31625"
                           zFract="0.15907254"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76077"
                           xFract="0.31233138"
                           y3="5.8933"
                           yFract="0.66672071"
                           z3="2.51542"
                           zFract="0.30399564"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45383"
                           xFract="0.50387061"
                           y3="7.34843"
                           yFract="0.83134245"
                           z3="4.08177"
                           zFract="0.49329347"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70925"
                           xFract="0.30650282"
                           y3="6.16044"
                           yFract="0.69694278"
                           z3="5.63589"
                           zFract="0.68111328"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55298"
                           xFract="0.51508765"
                           y3="7.30789"
                           yFract="0.82675608"
                           z3="6.82605"
                           zFract="0.82494749"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01832"
                           xFract="0.68086447"
                           y3="0.1969"
                           yFract="0.02227569"
                           z3="8.10105"
                           zFract="0.97903485"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18133"
                           xFract="0.81243809"
                           y3="1.64851"
                           yFract="0.1864992"
                           z3="1.23312"
                           zFract="0.14902605"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95098"
                           xFract="0.67324616"
                           y3="0.02407"
                           yFract="0.00272309"
                           z3="2.67615"
                           zFract="0.32342031"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22778"
                           xFract="0.81769307"
                           y3="1.52686"
                           yFract="0.1727367"
                           z3="4.22499"
                           zFract="0.51060202"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73195"
                           xFract="0.64846686"
                           y3="0.1315"
                           yFract="0.01487686"
                           z3="5.51116"
                           zFract="0.66603931"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34972"
                           xFract="0.83148839"
                           y3="1.50351"
                           yFract="0.17009507"
                           z3="6.76706"
                           zFract="0.81781838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73428"
                           xFract="0.64873046"
                           y3="3.00216"
                           yFract="0.33964031"
                           z3="8.1815"
                           zFract="0.98875746"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45255"
                           xFract="0.84312175"
                           y3="4.20772"
                           yFract="0.4760277"
                           z3="1.30315"
                           zFract="0.15748937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76226"
                           xFract="0.65189589"
                           y3="3.02272"
                           yFract="0.3419663"
                           z3="2.73282"
                           zFract="0.33026904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47808"
                           xFract="0.84601001"
                           y3="4.23508"
                           yFract="0.47912299"
                           z3="4.29996"
                           zFract="0.51966235"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63474"
                           xFract="0.6374693"
                           y3="2.92699"
                           yFract="0.33113618"
                           z3="5.36056"
                           zFract="0.64783887"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48531"
                           xFract="0.84682795"
                           y3="4.2299"
                           yFract="0.47853697"
                           z3="6.8487"
                           zFract="0.8276848"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11353"
                           xFract="0.69163576"
                           y3="5.7816"
                           yFract="0.65408386"
                           z3="8.14189"
                           zFract="0.98397048"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24815"
                           xFract="0.81999757"
                           y3="7.3426"
                           yFract="0.83068289"
                           z3="1.26283"
                           zFract="0.15261658"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20465"
                           xFract="0.70194435"
                           y3="5.84824"
                           yFract="0.66162298"
                           z3="2.80089"
                           zFract="0.33849549"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.10016"
                           xFract="0.80325517"
                           y3="7.46592"
                           yFract="0.84463432"
                           z3="4.24997"
                           zFract="0.51362092"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92906"
                           xFract="0.67076631"
                           y3="5.81802"
                           yFract="0.65820413"
                           z3="5.70133"
                           zFract="0.68902189"/>
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                           id="a54"
                           x3="7.30489"
                           xFract="0.82641668"
                           y3="7.46492"
                           yFract="0.84452119"
                           z3="6.91033"
                           zFract="0.83513297"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s6;;s2s4s8;;s4s5s6s7;s7s11;;;;s14;s10s16;s17;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28;s10s12s16s18s23s28s31s34;s23s31s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s45;s22s28s29s30s40s42s45s46;s43s46;s30s36s48;s13s15s32;s15s26s28s32s34s44s46s50;s15s34s51;s28s30s34s36s46s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.334">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76891"
                           xFract="0.99204416"
                           y3="0.25795"
                           yFract="0.02918239"
                           z3="0.13452"
                           zFract="0.01625712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7029"
                           xFract="0.19265245"
                           y3="1.33864"
                           yFract="0.151443"
                           z3="1.5354"
                           zFract="0.18555744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45628"
                           xFract="0.95667571"
                           y3="0.03025"
                           yFract="0.00342224"
                           z3="2.58274"
                           zFract="0.31213145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41086"
                           xFract="0.15961339"
                           y3="1.37762"
                           yFract="0.15585288"
                           z3="3.9871"
                           zFract="0.48185233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14867"
                           xFract="0.01681933"
                           y3="0.08127"
                           yFract="0.00919424"
                           z3="5.66641"
                           zFract="0.68480171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66084"
                           xFract="0.18789412"
                           y3="1.29321"
                           yFract="0.14630341"
                           z3="7.15856"
                           zFract="0.86513226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13185"
                           xFract="0.01491645"
                           y3="2.72586"
                           yFract="0.30838194"
                           z3="8.27106"
                           zFract="0.99958104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36723"
                           xFract="0.15467744"
                           y3="4.56258"
                           yFract="0.51617372"
                           z3="1.3094"
                           zFract="0.1582447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10273"
                           xFract="0.01162205"
                           y3="2.67359"
                           yFract="0.30246853"
                           z3="2.74514"
                           zFract="0.33175795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47425"
                           xFract="0.16678482"
                           y3="4.62295"
                           yFract="0.52300349"
                           z3="4.0355"
                           zFract="0.48770161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24834"
                           xFract="0.0280952"
                           y3="2.74425"
                           yFract="0.31046244"
                           z3="5.62993"
                           zFract="0.680393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68625"
                           xFract="0.1907688"
                           y3="4.27815"
                           yFract="0.48399559"
                           z3="7.04624"
                           zFract="0.85155807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.67848"
                           xFract="0.98181364"
                           y3="5.90831"
                           yFract="0.66841882"
                           z3="0.02072"
                           zFract="0.00250407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30325"
                           xFract="0.14743925"
                           y3="7.36019"
                           yFract="0.83267288"
                           z3="1.43427"
                           zFract="0.17333559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.61643"
                           xFract="0.9747938"
                           y3="5.93818"
                           yFract="0.67179807"
                           z3="2.75365"
                           zFract="0.33278641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45982"
                           xFract="0.16515233"
                           y3="7.50544"
                           yFract="0.8491053"
                           z3="3.94108"
                           zFract="0.47629069"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00105"
                           xFract="0.00011879"
                           y3="5.99272"
                           yFract="0.67796829"
                           z3="5.56669"
                           zFract="0.67275026"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47701"
                           xFract="0.16709707"
                           y3="7.52473"
                           yFract="0.85128761"
                           z3="7.17784"
                           zFract="0.86746231"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18846"
                           xFract="0.3607168"
                           y3="8.66651"
                           yFract="0.98045945"
                           z3="0.26085"
                           zFract="0.03152446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52108"
                           xFract="0.51147874"
                           y3="1.59887"
                           yFract="0.18088333"
                           z3="1.37926"
                           zFract="0.16668748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1855"
                           xFract="0.36038193"
                           y3="8.57456"
                           yFract="0.97005696"
                           z3="2.59789"
                           zFract="0.31396237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4780"
                           xFract="0.50660501"
                           y3="1.27694"
                           yFract="0.14446275"
                           z3="3.90827"
                           zFract="0.47232551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03029"
                           xFract="0.34282271"
                           y3="8.7870"
                           yFract="0.99409072"
                           z3="5.56092"
                           zFract="0.67205294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.03477"
                           xFract="0.45646152"
                           y3="1.37953"
                           yFract="0.15606896"
                           z3="7.11551"
                           zFract="0.85992955"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0185"
                           xFract="0.34148889"
                           y3="3.1295"
                           yFract="0.35404654"
                           z3="0.3095"
                           zFract="0.03740395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50512"
                           xFract="0.50967315"
                           y3="4.66096"
                           yFract="0.52730364"
                           z3="1.36183"
                           zFract="0.16458102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88326"
                           xFract="0.32618892"
                           y3="3.15522"
                           yFract="0.35695629"
                           z3="2.87194"
                           zFract="0.34708209"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26014"
                           xFract="0.48195808"
                           y3="4.7122"
                           yFract="0.53310052"
                           z3="4.08918"
                           zFract="0.49418899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14086"
                           xFract="0.35533172"
                           y3="2.71366"
                           yFract="0.30700173"
                           z3="5.31697"
                           zFract="0.64257089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27694"
                           xFract="0.4838587"
                           y3="4.37135"
                           yFract="0.49453949"
                           z3="6.90808"
                           zFract="0.83486105"/>
                     <atom elementType="Cu"
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                           x3="3.01675"
                           xFract="0.3412909"
                           y3="6.00915"
                           yFract="0.67982705"
                           z3="8.15351"
                           zFract="0.98537479"/>
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                           id="a32"
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                           xFract="0.52623228"
                           y3="7.11667"
                           yFract="0.80512298"
                           z3="1.3087"
                           zFract="0.1581601"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75762"
                           xFract="0.31197501"
                           y3="5.89082"
                           yFract="0.66644014"
                           z3="2.51721"
                           zFract="0.30421196"/>
                     <atom elementType="Cu"
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                           xFract="0.50322124"
                           y3="7.35818"
                           yFract="0.83244548"
                           z3="4.09468"
                           zFract="0.49485368"/>
                     <atom elementType="Cu"
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                           xFract="0.30668836"
                           y3="6.15371"
                           yFract="0.69618141"
                           z3="5.6340"
                           zFract="0.68088487"/>
                     <atom elementType="Cu"
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                           xFract="0.51616353"
                           y3="7.31688"
                           yFract="0.82777313"
                           z3="6.81053"
                           zFract="0.82307185"/>
                     <atom elementType="Cu"
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                           xFract="0.68076378"
                           y3="0.19468"
                           yFract="0.02202453"
                           z3="8.11174"
                           zFract="0.98032677"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.81274129"
                           y3="1.64172"
                           yFract="0.18573104"
                           z3="1.23385"
                           zFract="0.14911427"/>
                     <atom elementType="Cu"
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                           xFract="0.67351315"
                           y3="0.01692"
                           yFract="0.00191419"
                           z3="2.68267"
                           zFract="0.32420827"/>
                     <atom elementType="Cu"
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                           xFract="0.81618729"
                           y3="1.52052"
                           yFract="0.17201944"
                           z3="4.23231"
                           zFract="0.51148666"/>
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                           xFract="0.64776997"
                           y3="0.12025"
                           yFract="0.01360412"
                           z3="5.52213"
                           zFract="0.66736506"/>
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                           xFract="0.83267288"
                           y3="1.50985"
                           yFract="0.17081232"
                           z3="6.77921"
                           zFract="0.81928674"/>
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                           xFract="0.6486343"
                           y3="3.01364"
                           yFract="0.34093906"
                           z3="8.17965"
                           zFract="0.98853388"/>
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                           xFract="0.84250518"
                           y3="4.20204"
                           yFract="0.47538511"
                           z3="1.31205"
                           zFract="0.15856496"/>
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                           xFract="0.65164813"
                           y3="3.01881"
                           yFract="0.34152396"
                           z3="2.73682"
                           zFract="0.33075245"/>
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                           id="a46"
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                           xFract="0.8462408"
                           y3="4.23588"
                           yFract="0.4792135"
                           z3="4.28756"
                           zFract="0.51816378"/>
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                           xFract="0.6393586"
                           y3="2.93652"
                           yFract="0.33221433"
                           z3="5.34689"
                           zFract="0.64618681"/>
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                           xFract="0.84541041"
                           y3="4.24166"
                           yFract="0.4798674"
                           z3="6.84988"
                           zFract="0.82782741"/>
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                           xFract="0.69051349"
                           y3="5.76915"
                           yFract="0.65267537"
                           z3="8.13983"
                           zFract="0.98372152"/>
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                           id="a50"
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                           xFract="0.81938666"
                           y3="7.3356"
                           yFract="0.82989096"
                           z3="1.26821"
                           zFract="0.15326677"/>
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                           xFract="0.70099178"
                           y3="5.85439"
                           yFract="0.66231874"
                           z3="2.80783"
                           zFract="0.33933421"/>
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                           id="a52"
                           x3="7.1087"
                           xFract="0.80422132"
                           y3="7.46211"
                           yFract="0.84420329"
                           z3="4.25581"
                           zFract="0.5143267"/>
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                           xFract="0.67059208"
                           y3="5.79426"
                           yFract="0.65551611"
                           z3="5.69991"
                           zFract="0.68885028"/>
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                           x3="7.29527"
                           xFract="0.82532835"
                           y3="7.44485"
                           yFract="0.84225063"
                           z3="6.90804"
                           zFract="0.83485621"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.335">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.76452"
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                           y3="0.26722"
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                           z3="0.12216"
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                           yFract="0.15330289"
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                           zFract="0.18439967"/>
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                           y3="1.38547"
                           yFract="0.15674097"
                           z3="3.99208"
                           zFract="0.48245418"/>
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                           y3="0.09231"
                           yFract="0.01044321"
                           z3="5.66485"
                           zFract="0.68461318"/>
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                           yFract="0.14780467"
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                           y3="2.73247"
                           yFract="0.30912975"
                           z3="0.00725"
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                           id="a8"
                           x3="1.36753"
                           xFract="0.15471138"
                           y3="4.57004"
                           yFract="0.51701768"
                           z3="1.29711"
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                           xFract="0.01175668"
                           y3="2.67257"
                           yFract="0.30235314"
                           z3="2.7350"
                           zFract="0.3305325"/>
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                           xFract="0.16825441"
                           y3="4.62318"
                           yFract="0.52302951"
                           z3="4.02906"
                           zFract="0.48692332"/>
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                           x3="0.23689"
                           xFract="0.02679984"
                           y3="2.7545"
                           yFract="0.31162204"
                           z3="5.63535"
                           zFract="0.68104802"/>
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                           y3="4.27463"
                           yFract="0.48359736"
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                           yFract="0.66823441"
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                           y3="7.3778"
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                           y3="5.9359"
                           yFract="0.67154013"
                           z3="2.74748"
                           zFract="0.33204074"/>
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                           yFract="0.84818893"
                           z3="3.94403"
                           zFract="0.4766472"/>
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                           yFract="0.67872401"
                           z3="5.55181"
                           zFract="0.67095197"/>
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                           y3="7.52301"
                           yFract="0.85109303"
                           z3="7.16179"
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                           xFract="0.36240812"
                           y3="8.64979"
                           yFract="0.97856788"
                           z3="0.26463"
                           zFract="0.03198129"/>
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                           xFract="0.5118204"
                           y3="1.59979"
                           yFract="0.18098741"
                           z3="1.39232"
                           zFract="0.16826582"/>
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                           xFract="0.36068738"
                           y3="8.5743"
                           yFract="0.97002755"
                           z3="2.59889"
                           zFract="0.31408322"/>
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                           x3="4.48379"
                           xFract="0.50726005"
                           y3="1.2768"
                           yFract="0.14444691"
                           z3="3.89922"
                           zFract="0.47123179"/>
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                           id="a23"
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                           xFract="0.3426236"
                           y3="8.78644"
                           yFract="0.99402737"
                           z3="5.56927"
                           zFract="0.67306206"/>
                     <atom elementType="Cu"
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                           xFract="0.45553158"
                           y3="1.38589"
                           yFract="0.15678848"
                           z3="7.10821"
                           zFract="0.85904732"/>
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                           z3="0.30054"
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                           y3="4.66104"
                           yFract="0.52731269"
                           z3="1.35262"
                           zFract="0.16346796"/>
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                           xFract="0.32556443"
                           y3="3.16715"
                           yFract="0.35830595"
                           z3="2.8629"
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                           y3="4.69727"
                           yFract="0.53141146"
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                           z3="6.92727"
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                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.336">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.75993"
                           xFract="0.99102824"
                           y3="0.27479"
                           yFract="0.03108754"
                           z3="0.10955"
                           zFract="0.01323943"/>
                     <atom elementType="Cu"
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                           x3="1.69735"
                           xFract="0.19202457"
                           y3="1.37117"
                           yFract="0.15512318"
                           z3="1.51586"
                           zFract="0.18319598"/>
                     <atom elementType="Cu"
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                           x3="8.46805"
                           xFract="0.95800728"
                           y3="0.02456"
                           yFract="0.00277852"
                           z3="2.56555"
                           zFract="0.31005399"/>
                     <atom elementType="Cu"
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                           x3="1.41292"
                           xFract="0.15984644"
                           y3="1.39163"
                           yFract="0.15743786"
                           z3="3.99802"
                           zFract="0.48317205"/>
                     <atom elementType="Cu"
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                           x3="0.13657"
                           xFract="0.01545043"
                           y3="0.10269"
                           yFract="0.01161752"
                           z3="5.66255"
                           zFract="0.68433522"/>
                     <atom elementType="Cu"
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                           x3="1.67655"
                           xFract="0.18967142"
                           y3="1.32014"
                           yFract="0.14935005"
                           z3="7.18857"
                           zFract="0.86875906"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13375"
                           xFract="0.0151314"
                           y3="2.74011"
                           yFract="0.30999407"
                           z3="0.01809"
                           zFract="0.00218623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3668"
                           xFract="0.15462879"
                           y3="4.57638"
                           yFract="0.51773494"
                           z3="1.28496"
                           zFract="0.15529106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10376"
                           xFract="0.01173857"
                           y3="2.67352"
                           yFract="0.30246061"
                           z3="2.72436"
                           zFract="0.32924663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49896"
                           xFract="0.16958031"
                           y3="4.62288"
                           yFract="0.52299557"
                           z3="4.02411"
                           zFract="0.4863251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22592"
                           xFract="0.02555878"
                           y3="2.7653"
                           yFract="0.31284387"
                           z3="5.64016"
                           zFract="0.68162932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71124"
                           xFract="0.19359597"
                           y3="4.27155"
                           yFract="0.48324892"
                           z3="7.06553"
                           zFract="0.85388932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68388"
                           xFract="0.98242455"
                           y3="5.90486"
                           yFract="0.66802851"
                           z3="0.02109"
                           zFract="0.00254879"/>
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                           xFract="0.1449051"
                           y3="7.39592"
                           yFract="0.83671508"
                           z3="1.44162"
                           zFract="0.17422386"/>
                     <atom elementType="Cu"
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                           x3="8.66219"
                           xFract="0.97997072"
                           y3="5.93359"
                           yFract="0.67127879"
                           z3="2.74189"
                           zFract="0.33136518"/>
                     <atom elementType="Cu"
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                           xFract="0.16594991"
                           y3="7.48937"
                           yFract="0.84728727"
                           z3="3.94761"
                           zFract="0.47707986"/>
                     <atom elementType="Cu"
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                           xFract="0.99745753"
                           y3="6.00602"
                           yFract="0.67947294"
                           z3="5.53713"
                           zFract="0.66917785"/>
                     <atom elementType="Cu"
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                           xFract="0.16740252"
                           y3="7.52154"
                           yFract="0.85092672"
                           z3="7.14555"
                           zFract="0.86355997"/>
                     <atom elementType="Cu"
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                           x3="3.21741"
                           xFract="0.36399197"
                           y3="8.6326"
                           yFract="0.97662314"
                           z3="0.26766"
                           zFract="0.03234747"/>
                     <atom elementType="Cu"
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                           xFract="0.51206137"
                           y3="1.59959"
                           yFract="0.18096479"
                           z3="1.40527"
                           zFract="0.16983086"/>
                     <atom elementType="Cu"
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                           x3="3.19012"
                           xFract="0.3609046"
                           y3="8.57468"
                           yFract="0.97007054"
                           z3="2.60033"
                           zFract="0.31425725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48826"
                           xFract="0.50776575"
                           y3="1.27765"
                           yFract="0.14454308"
                           z3="3.8908"
                           zFract="0.47021421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0258"
                           xFract="0.34231475"
                           y3="8.78566"
                           yFract="0.99393912"
                           z3="5.57649"
                           zFract="0.67393462"/>
                     <atom elementType="Cu"
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                           x3="4.02092"
                           xFract="0.45489465"
                           y3="1.39357"
                           yFract="0.15765734"
                           z3="7.1007"
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                           xFract="0.34149454"
                           y3="3.09693"
                           yFract="0.35036183"
                           z3="0.29167"
                           zFract="0.03524915"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51368"
                           xFract="0.51064156"
                           y3="4.66066"
                           yFract="0.5272697"
                           z3="1.34406"
                           zFract="0.16243346"/>
                     <atom elementType="Cu"
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                           x3="2.87288"
                           xFract="0.32501461"
                           y3="3.1779"
                           yFract="0.35952212"
                           z3="2.85292"
                           zFract="0.34478347"/>
                     <atom elementType="Cu"
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                           x3="4.24564"
                           xFract="0.48031767"
                           y3="4.68267"
                           yFract="0.52975974"
                           z3="4.10752"
                           zFract="0.49640543"/>
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                           xFract="0.35685221"
                           y3="2.70329"
                           yFract="0.30582855"
                           z3="5.32736"
                           zFract="0.64382655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25813"
                           xFract="0.48173068"
                           y3="4.36254"
                           yFract="0.49354279"
                           z3="6.94501"
                           zFract="0.83932414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97949"
                           xFract="0.33707561"
                           y3="5.99015"
                           yFract="0.67767754"
                           z3="8.13232"
                           zFract="0.98281392"/>
                     <atom elementType="Cu"
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                           x3="4.68124"
                           xFract="0.52959796"
                           y3="7.1541"
                           yFract="0.80935751"
                           z3="1.29483"
                           zFract="0.15648388"/>
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                           xFract="0.31185283"
                           y3="5.88936"
                           yFract="0.66627497"
                           z3="2.52358"
                           zFract="0.3049818"/>
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                           xFract="0.50214309"
                           y3="7.37339"
                           yFract="0.83416622"
                           z3="4.12166"
                           zFract="0.49811429"/>
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                           yFract="0.69445614"
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                           yFract="0.82989323"
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                           zFract="0.98313176"/>
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                           y3="1.63023"
                           yFract="0.18443115"
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                           zFract="0.14970524"/>
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                           yFract="0.00014028"
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                           yFract="0.34100468"
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                           yFract="0.47938998"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s23s28s31s34;s23s31s34s35;s24;s1s3s20;s3s20s22s38;s3s39;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s42s45s46;s17s43s46s47;s30s36s48;s13s15s32;s15s26s28s32s34s44s46s50;s15s17s51;s28s30s36s46s48s49s52;s17s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75521"
                           xFract="0.99049425"
                           y3="0.28057"
                           yFract="0.03174144"
                           z3="0.09676"
                           zFract="0.01169372"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6948"
                           xFract="0.19173608"
                           y3="1.3867"
                           yFract="0.15688012"
                           z3="1.50563"
                           zFract="0.18195965"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47557"
                           xFract="0.95885803"
                           y3="0.02239"
                           yFract="0.00253303"
                           z3="2.5592"
                           zFract="0.30928657"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41642"
                           xFract="0.1602424"
                           y3="1.39619"
                           yFract="0.15795374"
                           z3="4.00481"
                           zFract="0.48399264"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12999"
                           xFract="0.01470603"
                           y3="0.1124"
                           yFract="0.01271603"
                           z3="5.65956"
                           zFract="0.68397387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68471"
                           xFract="0.19059458"
                           y3="1.33407"
                           yFract="0.15092598"
                           z3="7.20218"
                           zFract="0.87040386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13478"
                           xFract="0.01524793"
                           y3="2.7488"
                           yFract="0.31097719"
                           z3="0.02899"
                           zFract="0.00350352"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36519"
                           xFract="0.15444665"
                           y3="4.58158"
                           yFract="0.51832322"
                           z3="1.27304"
                           zFract="0.15385049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10231"
                           xFract="0.01157453"
                           y3="2.67636"
                           yFract="0.30278191"
                           z3="2.71337"
                           zFract="0.32791845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50929"
                           xFract="0.17074897"
                           y3="4.62206"
                           yFract="0.52290281"
                           z3="4.02079"
                           zFract="0.48592387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21552"
                           xFract="0.0243822"
                           y3="2.77661"
                           yFract="0.31412339"
                           z3="5.64436"
                           zFract="0.6821369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72151"
                           xFract="0.19475784"
                           y3="4.26884"
                           yFract="0.48294233"
                           z3="7.07258"
                           zFract="0.85474134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68741"
                           xFract="0.98282391"
                           y3="5.90292"
                           yFract="0.66780904"
                           z3="0.01988"
                           zFract="0.00240255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26968"
                           xFract="0.14364141"
                           y3="7.41446"
                           yFract="0.83881255"
                           z3="1.44382"
                           zFract="0.17448974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.68494"
                           xFract="0.98254447"
                           y3="5.93124"
                           yFract="0.67101293"
                           z3="2.7369"
                           zFract="0.33076212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46932"
                           xFract="0.16622708"
                           y3="7.4816"
                           yFract="0.84640823"
                           z3="3.95181"
                           zFract="0.47758744"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80582"
                           xFract="0.99621986"
                           y3="6.01252"
                           yFract="0.6802083"
                           z3="5.52268"
                           zFract="0.66743153"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47951"
                           xFract="0.1673799"
                           y3="7.5204"
                           yFract="0.85079775"
                           z3="7.12921"
                           zFract="0.86158523"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23034"
                           xFract="0.36545476"
                           y3="8.6152"
                           yFract="0.97465465"
                           z3="0.26978"
                           zFract="0.03260368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52749"
                           xFract="0.51220391"
                           y3="1.59829"
                           yFract="0.18081771"
                           z3="1.4179"
                           zFract="0.17135723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19116"
                           xFract="0.36102225"
                           y3="8.57572"
                           yFract="0.9701882"
                           z3="2.60217"
                           zFract="0.31447962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49141"
                           xFract="0.50812211"
                           y3="1.27946"
                           yFract="0.14474784"
                           z3="3.88319"
                           zFract="0.46929452"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02207"
                           xFract="0.34189277"
                           y3="8.78472"
                           yFract="0.99383278"
                           z3="5.58252"
                           zFract="0.67466336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.01802"
                           xFract="0.45456656"
                           y3="1.40237"
                           yFract="0.1586529"
                           z3="7.09319"
                           zFract="0.85723211"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01822"
                           xFract="0.34145721"
                           y3="3.07955"
                           yFract="0.34839559"
                           z3="0.28312"
                           zFract="0.03421585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51799"
                           xFract="0.51112916"
                           y3="4.65984"
                           yFract="0.52717693"
                           z3="1.33623"
                           zFract="0.16148718"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86872"
                           xFract="0.32454398"
                           y3="3.18737"
                           yFract="0.36059348"
                           z3="2.8420"
                           zFract="0.34346375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23917"
                           xFract="0.4795857"
                           y3="4.66849"
                           yFract="0.52815552"
                           z3="4.11727"
                           zFract="0.49758375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15902"
                           xFract="0.35738619"
                           y3="2.6994"
                           yFract="0.30538847"
                           z3="5.33268"
                           zFract="0.64446949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24885"
                           xFract="0.48068082"
                           y3="4.35891"
                           yFract="0.49313213"
                           z3="6.96113"
                           zFract="0.84127229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96101"
                           xFract="0.33498493"
                           y3="5.98114"
                           yFract="0.67665822"
                           z3="8.12376"
                           zFract="0.98177942"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.69679"
                           xFract="0.53135716"
                           y3="7.17249"
                           yFract="0.81143801"
                           z3="1.28854"
                           zFract="0.15572371"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75869"
                           xFract="0.31209607"
                           y3="5.89057"
                           yFract="0.66641186"
                           z3="2.52777"
                           zFract="0.30548817"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43479"
                           xFract="0.50171658"
                           y3="7.37874"
                           yFract="0.83477148"
                           z3="4.13556"
                           zFract="0.49979415"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71802"
                           xFract="0.30749499"
                           y3="6.12997"
                           yFract="0.69349565"
                           z3="5.62475"
                           zFract="0.67976698"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58846"
                           xFract="0.51910157"
                           y3="7.34472"
                           yFract="0.83092273"
                           z3="6.77114"
                           zFract="0.81831146"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00418"
                           xFract="0.67926478"
                           y3="0.1820"
                           yFract="0.02059002"
                           z3="8.14713"
                           zFract="0.98460375"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19209"
                           xFract="0.81365539"
                           y3="1.62569"
                           yFract="0.18391753"
                           z3="1.24286"
                           zFract="0.15020315"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95988"
                           xFract="0.67425303"
                           y3="8.83194"
                           yFract="0.99917487"
                           z3="2.69691"
                           zFract="0.32592922"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18241"
                           xFract="0.81256027"
                           y3="1.50167"
                           yFract="0.1698869"
                           z3="4.25061"
                           zFract="0.51369827"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70877"
                           xFract="0.64584446"
                           y3="0.08914"
                           yFract="0.01008458"
                           z3="5.55887"
                           zFract="0.67180519"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3892"
                           xFract="0.83595484"
                           y3="1.5343"
                           yFract="0.1735784"
                           z3="6.81348"
                           zFract="0.82342837"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73341"
                           xFract="0.64863203"
                           y3="3.04681"
                           yFract="0.34469165"
                           z3="8.17132"
                           zFract="0.98752718"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43123"
                           xFract="0.84070977"
                           y3="4.18631"
                           yFract="0.47360555"
                           z3="1.34041"
                           zFract="0.16199235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75754"
                           xFract="0.65136191"
                           y3="3.01366"
                           yFract="0.34094133"
                           z3="2.7537"
                           zFract="0.33279245"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48811"
                           xFract="0.84714472"
                           y3="4.23823"
                           yFract="0.47947936"
                           z3="4.24887"
                           zFract="0.51348798"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.69907"
                           xFract="0.64474708"
                           y3="2.96685"
                           yFract="0.33564562"
                           z3="5.31313"
                           zFract="0.64210682"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4387"
                           xFract="0.84155487"
                           y3="4.27267"
                           yFract="0.48337562"
                           z3="6.8521"
                           zFract="0.8280957"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07056"
                           xFract="0.68677448"
                           y3="5.72901"
                           yFract="0.64813425"
                           z3="8.13544"
                           zFract="0.98319098"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22765"
                           xFract="0.81767837"
                           y3="7.31854"
                           yFract="0.82796093"
                           z3="1.28114"
                           zFract="0.1548294"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16426"
                           xFract="0.69737495"
                           y3="5.86571"
                           yFract="0.66359939"
                           z3="2.82991"
                           zFract="0.34200264"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14285"
                           xFract="0.80808477"
                           y3="7.4513"
                           yFract="0.84298033"
                           z3="4.27677"
                           zFract="0.51685978"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9249"
                           xFract="0.67029568"
                           y3="5.71992"
                           yFract="0.64710588"
                           z3="5.68596"
                           zFract="0.68716438"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27188"
                           xFract="0.82268219"
                           y3="7.38928"
                           yFract="0.83596389"
                           z3="6.8981"
                           zFract="0.83365493"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s23s28s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s42s45s46;s17s43s46s47;s30s36s48;s13s15s32s39;s15s26s28s32s34s44s46s50;s15s17s39s51;s28s30s36s46s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7504"
                           xFract="0.98995009"
                           y3="0.28448"
                           yFract="0.03218379"
                           z3="0.08382"
                           zFract="0.01012988"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69251"
                           xFract="0.19147701"
                           y3="1.4015"
                           yFract="0.15855447"
                           z3="1.49523"
                           zFract="0.18070278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48407"
                           xFract="0.95981965"
                           y3="0.02074"
                           yFract="0.00234636"
                           z3="2.55441"
                           zFract="0.30870769"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42143"
                           xFract="0.16080919"
                           y3="1.39929"
                           yFract="0.15830445"
                           z3="4.01232"
                           zFract="0.48490024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12313"
                           xFract="0.01392994"
                           y3="0.12144"
                           yFract="0.01373875"
                           z3="5.65596"
                           zFract="0.6835388"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6929"
                           xFract="0.19152113"
                           y3="1.34816"
                           yFract="0.15252001"
                           z3="7.21474"
                           zFract="0.87192178"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13579"
                           xFract="0.01536219"
                           y3="2.75853"
                           yFract="0.31207796"
                           z3="0.03987"
                           zFract="0.0048184"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36285"
                           xFract="0.15418192"
                           y3="4.58561"
                           yFract="0.51877915"
                           z3="1.26146"
                           zFract="0.15245102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09963"
                           xFract="0.01127134"
                           y3="2.68098"
                           yFract="0.30330458"
                           z3="2.70218"
                           zFract="0.32656611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51816"
                           xFract="0.17175245"
                           y3="4.62069"
                           yFract="0.52274782"
                           z3="4.01917"
                           zFract="0.48572809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20573"
                           xFract="0.02327464"
                           y3="2.78842"
                           yFract="0.31545948"
                           z3="5.6479"
                           zFract="0.68256472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73007"
                           xFract="0.19572625"
                           y3="4.2664"
                           yFract="0.48266629"
                           z3="7.07771"
                           zFract="0.85536131"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69138"
                           xFract="0.98327304"
                           y3="5.90091"
                           yFract="0.66758164"
                           z3="0.01775"
                           zFract="0.00214514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25877"
                           xFract="0.14240714"
                           y3="7.4333"
                           yFract="0.84094396"
                           z3="1.44496"
                           zFract="0.17462751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70732"
                           xFract="0.98507636"
                           y3="5.92883"
                           yFract="0.67074029"
                           z3="2.73249"
                           zFract="0.33022916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47108"
                           xFract="0.1664262"
                           y3="7.47412"
                           yFract="0.845562"
                           z3="3.95663"
                           zFract="0.47816995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79554"
                           xFract="0.99505687"
                           y3="6.01879"
                           yFract="0.68091764"
                           z3="5.50847"
                           zFract="0.66571421"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47824"
                           xFract="0.16723622"
                           y3="7.51963"
                           yFract="0.85071064"
                           z3="7.11283"
                           zFract="0.85960566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24206"
                           xFract="0.36678067"
                           y3="8.59786"
                           yFract="0.97269294"
                           z3="0.27084"
                           zFract="0.03273178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52788"
                           xFract="0.51224804"
                           y3="1.59592"
                           yFract="0.18054959"
                           z3="1.43005"
                           zFract="0.1728256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19129"
                           xFract="0.36103696"
                           y3="8.57739"
                           yFract="0.97037713"
                           z3="2.6044"
                           zFract="0.31474912"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49327"
                           xFract="0.50833254"
                           y3="1.28219"
                           yFract="0.1450567"
                           z3="3.87657"
                           zFract="0.46849447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0173"
                           xFract="0.34135313"
                           y3="8.78368"
                           yFract="0.99371512"
                           z3="5.58735"
                           zFract="0.67524708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.01797"
                           xFract="0.45456091"
                           y3="1.41209"
                           yFract="0.15975254"
                           z3="7.08582"
                           zFract="0.85634143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01772"
                           xFract="0.34140064"
                           y3="3.06159"
                           yFract="0.34636374"
                           z3="0.27506"
                           zFract="0.03324178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52213"
                           xFract="0.51159753"
                           y3="4.65863"
                           yFract="0.52704004"
                           z3="1.32922"
                           zFract="0.16064"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8653"
                           xFract="0.32415707"
                           y3="3.19549"
                           yFract="0.36151212"
                           z3="2.83015"
                           zFract="0.34203165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23322"
                           xFract="0.47891257"
                           y3="4.65477"
                           yFract="0.52660335"
                           z3="4.12733"
                           zFract="0.49879953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16239"
                           xFract="0.35776745"
                           y3="2.69642"
                           yFract="0.30505134"
                           z3="5.33791"
                           zFract="0.64510155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23974"
                           xFract="0.47965019"
                           y3="4.35583"
                           yFract="0.49278368"
                           z3="6.97545"
                           zFract="0.8430029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94288"
                           xFract="0.33293385"
                           y3="5.97279"
                           yFract="0.67571357"
                           z3="8.11675"
                           zFract="0.98093224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.7127"
                           xFract="0.53315709"
                           y3="7.19028"
                           yFract="0.81345062"
                           z3="1.28273"
                           zFract="0.15502156"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76262"
                           xFract="0.31254067"
                           y3="5.89312"
                           yFract="0.66670034"
                           z3="2.53239"
                           zFract="0.30604651"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43168"
                           xFract="0.50136474"
                           y3="7.38254"
                           yFract="0.83520138"
                           z3="4.14962"
                           zFract="0.50149334"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72121"
                           xFract="0.30785588"
                           y3="6.12091"
                           yFract="0.69247068"
                           z3="5.62056"
                           zFract="0.67926061"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59586"
                           xFract="0.51993875"
                           y3="7.3532"
                           yFract="0.83188209"
                           z3="6.76094"
                           zFract="0.81707876"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99657"
                           xFract="0.67840385"
                           y3="0.17595"
                           yFract="0.01990557"
                           z3="8.15949"
                           zFract="0.98609749"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19449"
                           xFract="0.81392691"
                           y3="1.6220"
                           yFract="0.18350007"
                           z3="1.24804"
                           zFract="0.15082917"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96206"
                           xFract="0.67449966"
                           y3="8.82296"
                           yFract="0.99815895"
                           z3="2.70001"
                           zFract="0.32630386"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17468"
                           xFract="0.81168576"
                           y3="1.49527"
                           yFract="0.16916286"
                           z3="4.25534"
                           zFract="0.5142699"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70412"
                           xFract="0.6453184"
                           y3="0.08051"
                           yFract="0.00910826"
                           z3="5.57183"
                           zFract="0.67337145"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39733"
                           xFract="0.8368746"
                           y3="1.54403"
                           yFract="0.17467917"
                           z3="6.82415"
                           zFract="0.82471787"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73442"
                           xFract="0.6487463"
                           y3="3.05673"
                           yFract="0.34581392"
                           z3="8.1680"
                           zFract="0.98712595"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42612"
                           xFract="0.84013167"
                           y3="4.18185"
                           yFract="0.47310098"
                           z3="1.35034"
                           zFract="0.16319242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75811"
                           xFract="0.65142639"
                           y3="3.0143"
                           yFract="0.34101373"
                           z3="2.76076"
                           zFract="0.33364567"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49159"
                           xFract="0.84753842"
                           y3="4.23905"
                           yFract="0.47957213"
                           z3="4.23543"
                           zFract="0.51186372"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71363"
                           xFract="0.64639428"
                           y3="2.97757"
                           yFract="0.33685839"
                           z3="5.30468"
                           zFract="0.64108561"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42907"
                           xFract="0.84046541"
                           y3="4.28128"
                           yFract="0.48434969"
                           z3="6.85237"
                           zFract="0.82812833"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05868"
                           xFract="0.68543047"
                           y3="5.71527"
                           yFract="0.64657982"
                           z3="8.13469"
                           zFract="0.98310034"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22328"
                           xFract="0.81718398"
                           y3="7.31391"
                           yFract="0.82743713"
                           z3="1.2842"
                           zFract="0.15519921"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15174"
                           xFract="0.69595854"
                           y3="5.86719"
                           yFract="0.66376683"
                           z3="2.83773"
                           zFract="0.34294771"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15672"
                           xFract="0.80965391"
                           y3="7.4480"
                           yFract="0.842607"
                           z3="4.28468"
                           zFract="0.51781572"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92429"
                           xFract="0.67022667"
                           y3="5.69467"
                           yFract="0.6442493"
                           z3="5.67811"
                           zFract="0.68621569"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26579"
                           xFract="0.82199322"
                           y3="7.37261"
                           yFract="0.83407798"
                           z3="6.89401"
                           zFract="0.83316065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s23s28s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s42s45s46;s17s43s46s47;s30s36s43s48;s13s15s32s39;s15s26s28s32s34s44s46s50;s15s17s39s51;s28s30s36s46s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.339">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74556"
                           xFract="0.98940253"
                           y3="0.28651"
                           yFract="0.03241344"
                           z3="0.07078"
                           zFract="0.00855396"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69048"
                           xFract="0.19124735"
                           y3="1.41538"
                           yFract="0.16012474"
                           z3="1.48479"
                           zFract="0.17944108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49344"
                           xFract="0.9608797"
                           y3="0.01966"
                           yFract="0.00222417"
                           z3="2.55122"
                           zFract="0.30832217"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42785"
                           xFract="0.1615355"
                           y3="1.40106"
                           yFract="0.15850469"
                           z3="4.02042"
                           zFract="0.48587915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11602"
                           xFract="0.01312557"
                           y3="0.12981"
                           yFract="0.01468566"
                           z3="5.65179"
                           zFract="0.68303484"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7010"
                           xFract="0.1924375"
                           y3="1.3623"
                           yFract="0.1541197"
                           z3="7.22615"
                           zFract="0.87330071"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13672"
                           xFract="0.0154674"
                           y3="2.76928"
                           yFract="0.31329413"
                           z3="0.05067"
                           zFract="0.00612361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35995"
                           xFract="0.15385384"
                           y3="4.58846"
                           yFract="0.51910157"
                           z3="1.25032"
                           zFract="0.15110472"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09585"
                           xFract="0.0108437"
                           y3="2.68725"
                           yFract="0.30401392"
                           z3="2.69099"
                           zFract="0.32521377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5255"
                           xFract="0.17258284"
                           y3="4.61877"
                           yFract="0.5225306"
                           z3="4.01932"
                           zFract="0.48574621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19662"
                           xFract="0.02224401"
                           y3="2.8007"
                           yFract="0.31684874"
                           z3="5.65078"
                           zFract="0.68291278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73681"
                           xFract="0.19648876"
                           y3="4.26412"
                           yFract="0.48240834"
                           z3="7.08079"
                           zFract="0.85573354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.6957"
                           xFract="0.98376177"
                           y3="5.89887"
                           yFract="0.66735085"
                           z3="0.0147"
                           zFract="0.00177654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24827"
                           xFract="0.14121926"
                           y3="7.45233"
                           yFract="0.84309686"
                           z3="1.44498"
                           zFract="0.17462993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.72914"
                           xFract="0.9875449"
                           y3="5.92638"
                           yFract="0.67046311"
                           z3="2.72866"
                           zFract="0.32976629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47217"
                           xFract="0.16654951"
                           y3="7.46699"
                           yFract="0.84475537"
                           z3="3.96207"
                           zFract="0.47882739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78599"
                           xFract="0.99397646"
                           y3="6.02474"
                           yFract="0.68159077"
                           z3="5.49456"
                           zFract="0.66403315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47586"
                           xFract="0.16696697"
                           y3="7.51928"
                           yFract="0.85067105"
                           z3="7.09649"
                           zFract="0.85763093"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25246"
                           xFract="0.36795724"
                           y3="8.58083"
                           yFract="0.9707663"
                           z3="0.27068"
                           zFract="0.03271245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52744"
                           xFract="0.51219826"
                           y3="1.59255"
                           yFract="0.18016834"
                           z3="1.44159"
                           zFract="0.17422024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19047"
                           xFract="0.36094419"
                           y3="8.57966"
                           yFract="0.97063394"
                           z3="2.6070"
                           zFract="0.31506334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49387"
                           xFract="0.50840042"
                           y3="1.28579"
                           yFract="0.14546397"
                           z3="3.87109"
                           zFract="0.4678322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01151"
                           xFract="0.34069809"
                           y3="8.7826"
                           yFract="0.99359294"
                           z3="5.59099"
                           zFract="0.67568699"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.02085"
                           xFract="0.45488673"
                           y3="1.42248"
                           yFract="0.16092798"
                           z3="7.07876"
                           zFract="0.85548821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01712"
                           xFract="0.34133276"
                           y3="3.04318"
                           yFract="0.34428098"
                           z3="0.26764"
                           zFract="0.03234505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52593"
                           xFract="0.51202743"
                           y3="4.65703"
                           yFract="0.52685903"
                           z3="1.32312"
                           zFract="0.1599028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86263"
                           xFract="0.323855"
                           y3="3.20222"
                           yFract="0.36227349"
                           z3="2.81738"
                           zFract="0.34048836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22777"
                           xFract="0.478296"
                           y3="4.64157"
                           yFract="0.52511001"
                           z3="4.13765"
                           zFract="0.50004673"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16441"
                           xFract="0.35799597"
                           y3="2.6944"
                           yFract="0.30482281"
                           z3="5.34293"
                           zFract="0.64570823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23086"
                           xFract="0.47864557"
                           y3="4.35331"
                           yFract="0.49249859"
                           z3="6.98785"
                           zFract="0.84450148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92528"
                           xFract="0.33094272"
                           y3="5.96534"
                           yFract="0.67487073"
                           z3="8.11141"
                           zFract="0.98028689"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.72896"
                           xFract="0.53499661"
                           y3="7.20722"
                           yFract="0.81536708"
                           z3="1.27744"
                           zFract="0.15438224"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76828"
                           xFract="0.313181"
                           y3="5.89706"
                           yFract="0.66714608"
                           z3="2.53727"
                           zFract="0.30663627"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42922"
                           xFract="0.50108643"
                           y3="7.38479"
                           yFract="0.83545592"
                           z3="4.16374"
                           zFract="0.50319978"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72484"
                           xFract="0.30826655"
                           y3="6.11134"
                           yFract="0.691388"
                           z3="5.61588"
                           zFract="0.67869501"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60244"
                           xFract="0.52068316"
                           y3="7.3607"
                           yFract="0.83273058"
                           z3="6.75245"
                           zFract="0.81605272"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98759"
                           xFract="0.67738792"
                           y3="0.16913"
                           yFract="0.01913401"
                           z3="8.17191"
                           zFract="0.98759848"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19662"
                           xFract="0.81416788"
                           y3="1.61918"
                           yFract="0.18318104"
                           z3="1.25424"
                           zFract="0.15157846"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96429"
                           xFract="0.67475195"
                           y3="8.81356"
                           yFract="0.99709551"
                           z3="2.70243"
                           zFract="0.32659632"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16852"
                           xFract="0.81098887"
                           y3="1.48872"
                           yFract="0.16842184"
                           z3="4.25935"
                           zFract="0.51475452"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70025"
                           xFract="0.64488058"
                           y3="0.07318"
                           yFract="0.008279"
                           z3="5.58483"
                           zFract="0.67494253"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40438"
                           xFract="0.83767218"
                           y3="1.55443"
                           yFract="0.17585575"
                           z3="6.83444"
                           zFract="0.82596144"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7360"
                           xFract="0.64892505"
                           y3="3.06578"
                           yFract="0.34683777"
                           z3="8.1646"
                           zFract="0.98671505"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4211"
                           xFract="0.83956375"
                           y3="4.17795"
                           yFract="0.47265976"
                           z3="1.36049"
                           zFract="0.16441907"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75938"
                           xFract="0.65157007"
                           y3="3.01615"
                           yFract="0.34122303"
                           z3="2.76844"
                           zFract="0.33457382"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49555"
                           xFract="0.84798642"
                           y3="4.23993"
                           yFract="0.47967168"
                           z3="4.22171"
                           zFract="0.51020562"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72736"
                           xFract="0.64794758"
                           y3="2.98856"
                           yFract="0.33810171"
                           z3="5.29779"
                           zFract="0.64025294"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42056"
                           xFract="0.83950266"
                           y3="4.28892"
                           yFract="0.48521402"
                           z3="6.85239"
                           zFract="0.82813075"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0465"
                           xFract="0.68405253"
                           y3="5.70163"
                           yFract="0.6450367"
                           z3="8.1343"
                           zFract="0.98305321"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21941"
                           xFract="0.81674616"
                           y3="7.30966"
                           yFract="0.82695632"
                           z3="1.28659"
                           zFract="0.15548805"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.13844"
                           xFract="0.69445388"
                           y3="5.86762"
                           yFract="0.66381548"
                           z3="2.84581"
                           zFract="0.3439242"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.17163"
                           xFract="0.81134071"
                           y3="7.44493"
                           yFract="0.84225968"
                           z3="4.29292"
                           zFract="0.51881155"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92361"
                           xFract="0.67014974"
                           y3="5.66948"
                           yFract="0.64139951"
                           z3="5.66872"
                           zFract="0.68508088"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26046"
                           xFract="0.82139023"
                           y3="7.35696"
                           yFract="0.83230746"
                           z3="6.88968"
                           zFract="0.83263735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23;s10s12s16s18s23s28s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s42s45s46;s17s43s46s47;s30s36s43s48;s13s15s32s39;s15s26s28s32s34s44s46s50;s15s17s39s51;s28s30s36s46s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74074"
                           xFract="0.98885724"
                           y3="0.28665"
                           yFract="0.03242928"
                           z3="0.05769"
                           zFract="0.006972"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68874"
                           xFract="0.1910505"
                           y3="1.42818"
                           yFract="0.16157283"
                           z3="1.47445"
                           zFract="0.17819146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50357"
                           xFract="0.96202572"
                           y3="0.01921"
                           yFract="0.00217327"
                           z3="2.54966"
                           zFract="0.30813364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43554"
                           xFract="0.16240548"
                           y3="1.40165"
                           yFract="0.15857144"
                           z3="4.02896"
                           zFract="0.48691123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1087"
                           xFract="0.01229745"
                           y3="0.13753"
                           yFract="0.01555904"
                           z3="5.6471"
                           zFract="0.68246804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70889"
                           xFract="0.19333011"
                           y3="1.37636"
                           yFract="0.15571033"
                           z3="7.23631"
                           zFract="0.87452857"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13751"
                           xFract="0.01555678"
                           y3="2.7810"
                           yFract="0.31462004"
                           z3="0.0613"
                           zFract="0.00740828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35666"
                           xFract="0.15348163"
                           y3="4.59016"
                           yFract="0.5192939"
                           z3="1.23977"
                           zFract="0.14982972"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09112"
                           xFract="0.01030859"
                           y3="2.69504"
                           yFract="0.30489522"
                           z3="2.67997"
                           zFract="0.32388197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53129"
                           xFract="0.17323787"
                           y3="4.61627"
                           yFract="0.52224777"
                           z3="4.02124"
                           zFract="0.48597825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18824"
                           xFract="0.02129596"
                           y3="2.81343"
                           yFract="0.31828891"
                           z3="5.65297"
                           zFract="0.68317745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74161"
                           xFract="0.19703179"
                           y3="4.2619"
                           yFract="0.48215719"
                           z3="7.08173"
                           zFract="0.85584714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7003"
                           xFract="0.98428218"
                           y3="5.89686"
                           yFract="0.66712346"
                           z3="0.01073"
                           zFract="0.00129675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23834"
                           xFract="0.14009586"
                           y3="7.47145"
                           yFract="0.84525994"
                           z3="1.44383"
                           zFract="0.17449095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.75024"
                           xFract="0.98993199"
                           y3="5.92389"
                           yFract="0.67018141"
                           z3="2.72538"
                           zFract="0.3293699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47261"
                           xFract="0.16659929"
                           y3="7.46026"
                           yFract="0.843994"
                           z3="3.96811"
                           zFract="0.47955734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77725"
                           xFract="0.99298768"
                           y3="6.03028"
                           yFract="0.68221752"
                           z3="5.48097"
                           zFract="0.66239076"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47239"
                           xFract="0.1665744"
                           y3="7.51934"
                           yFract="0.85067783"
                           z3="7.08022"
                           zFract="0.85566465"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2614"
                           xFract="0.36896864"
                           y3="8.56432"
                           yFract="0.96889849"
                           z3="0.26918"
                           zFract="0.03253117"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52622"
                           xFract="0.51206024"
                           y3="1.58823"
                           yFract="0.17967961"
                           z3="1.4524"
                           zFract="0.17552666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18867"
                           xFract="0.36074056"
                           y3="8.58249"
                           yFract="0.9709541"
                           z3="2.60996"
                           zFract="0.31542106"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49328"
                           xFract="0.50833367"
                           y3="1.29018"
                           yFract="0.14596062"
                           z3="3.86689"
                           zFract="0.46732462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0047"
                           xFract="0.33992766"
                           y3="8.78155"
                           yFract="0.99347415"
                           z3="5.59349"
                           zFract="0.67598912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.02672"
                           xFract="0.45555081"
                           y3="1.43332"
                           yFract="0.16215433"
                           z3="7.07207"
                           zFract="0.8546797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01648"
                           xFract="0.34126036"
                           y3="3.0245"
                           yFract="0.34216768"
                           z3="0.2610"
                           zFract="0.03154259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52924"
                           xFract="0.5124019"
                           y3="4.65505"
                           yFract="0.52663503"
                           z3="1.3180"
                           zFract="0.15928404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86073"
                           xFract="0.32364005"
                           y3="3.20753"
                           yFract="0.36287422"
                           z3="2.8037"
                           zFract="0.33883509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22277"
                           xFract="0.47773034"
                           y3="4.62891"
                           yFract="0.52367776"
                           z3="4.14814"
                           zFract="0.50131448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16508"
                           xFract="0.35807177"
                           y3="2.69335"
                           yFract="0.30470402"
                           z3="5.34764"
                           zFract="0.64627745"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22224"
                           xFract="0.47767038"
                           y3="4.35134"
                           yFract="0.49227572"
                           z3="6.99821"
                           zFract="0.84575351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90831"
                           xFract="0.32902287"
                           y3="5.95902"
                           yFract="0.67415574"
                           z3="8.10783"
                           zFract="0.97985423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.7455"
                           xFract="0.53686782"
                           y3="7.22307"
                           yFract="0.81716022"
                           z3="1.27273"
                           zFract="0.15381303"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7756"
                           xFract="0.31400913"
                           y3="5.90235"
                           yFract="0.66774455"
                           z3="2.54226"
                           zFract="0.30723933"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42739"
                           xFract="0.5008794"
                           y3="7.38551"
                           yFract="0.83553738"
                           z3="4.17784"
                           zFract="0.5049038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72892"
                           xFract="0.30872813"
                           y3="6.10126"
                           yFract="0.69024763"
                           z3="5.61076"
                           zFract="0.67807625"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60809"
                           xFract="0.52132235"
                           y3="7.3669"
                           yFract="0.83343199"
                           z3="6.74578"
                           zFract="0.81524663"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97739"
                           xFract="0.67623397"
                           y3="0.16163"
                           yFract="0.01828552"
                           z3="8.18425"
                           zFract="0.98908981"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1984"
                           xFract="0.81436925"
                           y3="1.6172"
                           yFract="0.18295704"
                           z3="1.26137"
                           zFract="0.15244014"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9666"
                           xFract="0.67501328"
                           y3="8.80376"
                           yFract="0.99598681"
                           z3="2.70426"
                           zFract="0.32681749"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16393"
                           xFract="0.8104696"
                           y3="1.48199"
                           yFract="0.16766047"
                           z3="4.26263"
                           zFract="0.51515092"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69736"
                           xFract="0.64455363"
                           y3="0.06742"
                           yFract="0.00762736"
                           z3="5.59767"
                           zFract="0.67649428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41018"
                           xFract="0.83832835"
                           y3="1.56546"
                           yFract="0.17710359"
                           z3="6.84437"
                           zFract="0.82716151"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73818"
                           xFract="0.64917167"
                           y3="3.07378"
                           yFract="0.34774282"
                           z3="8.16119"
                           zFract="0.98630294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41617"
                           xFract="0.83900601"
                           y3="4.17473"
                           yFract="0.47229548"
                           z3="1.37081"
                           zFract="0.16566627"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76131"
                           xFract="0.65178842"
                           y3="3.01921"
                           yFract="0.34156921"
                           z3="2.77665"
                           zFract="0.33556602"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50007"
                           xFract="0.84849778"
                           y3="4.24089"
                           yFract="0.47978029"
                           z3="4.20767"
                           zFract="0.50850884"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74019"
                           xFract="0.64939907"
                           y3="2.99979"
                           yFract="0.33937219"
                           z3="5.29253"
                           zFract="0.63961725"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41333"
                           xFract="0.83868471"
                           y3="4.29552"
                           yFract="0.48596069"
                           z3="6.8522"
                           zFract="0.82810779"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03412"
                           xFract="0.68265195"
                           y3="5.68827"
                           yFract="0.64352526"
                           z3="8.13425"
                           zFract="0.98304717"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21615"
                           xFract="0.81637735"
                           y3="7.30567"
                           yFract="0.82650492"
                           z3="1.2883"
                           zFract="0.15569471"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.12445"
                           xFract="0.69287116"
                           y3="5.86705"
                           yFract="0.66375099"
                           z3="2.85417"
                           zFract="0.34493453"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.18743"
                           xFract="0.8131282"
                           y3="7.44211"
                           yFract="0.84194065"
                           z3="4.30136"
                           zFract="0.51983155"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92276"
                           xFract="0.67005357"
                           y3="5.64452"
                           yFract="0.63857573"
                           z3="5.65783"
                           zFract="0.68376479"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25583"
                           xFract="0.82086642"
                           y3="7.34233"
                           yFract="0.83065234"
                           z3="6.88518"
                           zFract="0.83209352"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s45s46;s17s43s46s47;s30s36s43s48;s13s15s32s39;s15s26s28s32s34s44s46s50;s15s17s39s51;s28s30s36s46s47s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.341">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73595"
                           xFract="0.98831533"
                           y3="0.28493"
                           yFract="0.0322347"
                           z3="0.04458"
                           zFract="0.00538762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68725"
                           xFract="0.19088194"
                           y3="1.43976"
                           yFract="0.1628829"
                           z3="1.46433"
                           zFract="0.17696843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51435"
                           xFract="0.96324529"
                           y3="0.01944"
                           yFract="0.00219929"
                           z3="2.54976"
                           zFract="0.30814572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44438"
                           xFract="0.16340557"
                           y3="1.40124"
                           yFract="0.15852506"
                           z3="4.03778"
                           zFract="0.48797716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10116"
                           xFract="0.01144443"
                           y3="0.14462"
                           yFract="0.01636115"
                           z3="5.64195"
                           zFract="0.68184565"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71643"
                           xFract="0.19418313"
                           y3="1.39026"
                           yFract="0.15728287"
                           z3="7.24513"
                           zFract="0.87559449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1381"
                           xFract="0.01562353"
                           y3="2.79364"
                           yFract="0.31605003"
                           z3="0.07168"
                           zFract="0.00866273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35317"
                           xFract="0.1530868"
                           y3="4.59074"
                           yFract="0.51935951"
                           z3="1.22994"
                           zFract="0.14864173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08561"
                           xFract="0.00968523"
                           y3="2.70419"
                           yFract="0.30593037"
                           z3="2.6693"
                           zFract="0.32259247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53555"
                           xFract="0.17371981"
                           y3="4.61316"
                           yFract="0.52189593"
                           z3="4.02492"
                           zFract="0.48642299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18062"
                           xFract="0.0204339"
                           y3="2.82657"
                           yFract="0.31977546"
                           z3="5.65445"
                           zFract="0.68335631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74441"
                           xFract="0.19734856"
                           y3="4.25963"
                           yFract="0.48190038"
                           z3="7.08047"
                           zFract="0.85569487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70509"
                           xFract="0.98482408"
                           y3="5.89492"
                           yFract="0.66690398"
                           z3="0.00586"
                           zFract="0.0007082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22912"
                           xFract="0.13905278"
                           y3="7.49055"
                           yFract="0.84742076"
                           z3="1.44147"
                           zFract="0.17420573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77051"
                           xFract="0.99222517"
                           y3="5.92138"
                           yFract="0.66989745"
                           z3="2.72263"
                           zFract="0.32903755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47242"
                           xFract="0.16657779"
                           y3="7.45398"
                           yFract="0.84328353"
                           z3="3.97472"
                           zFract="0.48035618"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76942"
                           xFract="0.99210186"
                           y3="6.0353"
                           yFract="0.68278545"
                           z3="5.46776"
                           zFract="0.66079429"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4678"
                           xFract="0.16605512"
                           y3="7.51981"
                           yFract="0.85073101"
                           z3="7.06405"
                           zFract="0.85371046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26879"
                           xFract="0.36980469"
                           y3="8.54854"
                           yFract="0.96711327"
                           z3="0.26623"
                           zFract="0.03217465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52427"
                           xFract="0.51183963"
                           y3="1.58303"
                           yFract="0.17909132"
                           z3="1.46239"
                           zFract="0.17673398"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18591"
                           xFract="0.36042831"
                           y3="8.58581"
                           yFract="0.9713297"
                           z3="2.61327"
                           zFract="0.31582109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49155"
                           xFract="0.50813795"
                           y3="1.29532"
                           yFract="0.14654212"
                           z3="3.86407"
                           zFract="0.46698381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99692"
                           xFract="0.3390475"
                           y3="8.78062"
                           yFract="0.99336894"
                           z3="5.59488"
                           zFract="0.6761571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.0356"
                           xFract="0.45655542"
                           y3="1.44438"
                           yFract="0.16340557"
                           z3="7.06583"
                           zFract="0.85392558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01587"
                           xFract="0.34119135"
                           y3="3.00573"
                           yFract="0.34004419"
                           z3="0.25522"
                           zFract="0.03084406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53191"
                           xFract="0.51270396"
                           y3="4.65269"
                           yFract="0.52636804"
                           z3="1.31395"
                           zFract="0.15879458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8596"
                           xFract="0.32351221"
                           y3="3.21145"
                           yFract="0.3633177"
                           z3="2.78917"
                           zFract="0.3370791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21817"
                           xFract="0.47720993"
                           y3="4.61678"
                           yFract="0.52230547"
                           z3="4.15876"
                           zFract="0.50259793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16436"
                           xFract="0.35799032"
                           y3="2.69332"
                           yFract="0.30470063"
                           z3="5.35194"
                           zFract="0.64679712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21391"
                           xFract="0.47672799"
                           y3="4.34993"
                           yFract="0.4921162"
                           z3="7.00646"
                           zFract="0.84675055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89206"
                           xFract="0.32718448"
                           y3="5.95399"
                           yFract="0.67358669"
                           z3="8.10604"
                           zFract="0.97963791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.76227"
                           xFract="0.53876504"
                           y3="7.23763"
                           yFract="0.81880742"
                           z3="1.26869"
                           zFract="0.15332478"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78449"
                           xFract="0.31501487"
                           y3="5.90897"
                           yFract="0.66849348"
                           z3="2.54726"
                           zFract="0.30784359"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42618"
                           xFract="0.50074251"
                           y3="7.38474"
                           yFract="0.83545027"
                           z3="4.19183"
                           zFract="0.50659454"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73348"
                           xFract="0.30924401"
                           y3="6.09073"
                           yFract="0.68905635"
                           z3="5.60527"
                           zFract="0.67741277"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61268"
                           xFract="0.52184163"
                           y3="7.37149"
                           yFract="0.83395127"
                           z3="6.74106"
                           zFract="0.81467621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96612"
                           xFract="0.67495898"
                           y3="0.15359"
                           yFract="0.01737594"
                           z3="8.19642"
                           zFract="0.99056059"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1998"
                           xFract="0.81452764"
                           y3="1.61603"
                           yFract="0.18282468"
                           z3="1.26936"
                           zFract="0.15340575"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96902"
                           xFract="0.67528706"
                           y3="8.79363"
                           yFract="0.99484079"
                           z3="2.70565"
                           zFract="0.32698547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16093"
                           xFract="0.8101302"
                           y3="1.47503"
                           yFract="0.16687307"
                           z3="4.26518"
                           zFract="0.51545909"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.6956"
                           xFract="0.64435451"
                           y3="0.06345"
                           yFract="0.00717822"
                           z3="5.61016"
                           zFract="0.67800374"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4146"
                           xFract="0.83882839"
                           y3="1.57709"
                           yFract="0.17841932"
                           z3="6.85394"
                           zFract="0.82831807"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74099"
                           xFract="0.64948957"
                           y3="3.08059"
                           yFract="0.34851325"
                           z3="8.15787"
                           zFract="0.98590171"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4113"
                           xFract="0.83845505"
                           y3="4.17229"
                           yFract="0.47201943"
                           z3="1.38127"
                           zFract="0.16693039"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76387"
                           xFract="0.65207803"
                           y3="3.02343"
                           yFract="0.34204663"
                           z3="2.78532"
                           zFract="0.33661382"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50517"
                           xFract="0.84907475"
                           y3="4.24194"
                           yFract="0.47989908"
                           z3="4.1933"
                           zFract="0.50677219"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75208"
                           xFract="0.65074421"
                           y3="3.0112"
                           yFract="0.34066302"
                           z3="5.28894"
                           zFract="0.63918339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40751"
                           xFract="0.83802628"
                           y3="4.30105"
                           yFract="0.48658631"
                           z3="6.85179"
                           zFract="0.82805824"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02163"
                           xFract="0.68123893"
                           y3="5.67536"
                           yFract="0.64206472"
                           z3="8.13448"
                           zFract="0.98307496"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21362"
                           xFract="0.81609112"
                           y3="7.30186"
                           yFract="0.82607389"
                           z3="1.28935"
                           zFract="0.1558216"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10985"
                           xFract="0.69121944"
                           y3="5.86558"
                           yFract="0.66358469"
                           z3="2.86283"
                           zFract="0.34598112"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20399"
                           xFract="0.81500166"
                           y3="7.43962"
                           yFract="0.84165895"
                           z3="4.3099"
                           zFract="0.52086363"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92164"
                           xFract="0.66992687"
                           y3="5.61999"
                           yFract="0.6358006"
                           z3="5.64551"
                           zFract="0.68227588"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25182"
                           xFract="0.82041277"
                           y3="7.32871"
                           yFract="0.82911148"
                           z3="6.88058"
                           zFract="0.83153759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7;;s4s5s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s45s46;s17s43s46s47;s30s36s43s48;s13s15s32s39;s15s26s28s32s34s44s46s50;s17s39s51;s28s30s36s46s47s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.342">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73123"
                           xFract="0.98778135"
                           y3="0.28141"
                           yFract="0.03183647"
                           z3="0.0315"
                           zFract="0.00380686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68598"
                           xFract="0.19073826"
                           y3="1.44997"
                           yFract="0.16403798"
                           z3="1.45457"
                           zFract="0.17578891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52564"
                           xFract="0.96452255"
                           y3="0.02041"
                           yFract="0.00230902"
                           z3="2.55153"
                           zFract="0.30835963"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45424"
                           xFract="0.16452105"
                           y3="1.39996"
                           yFract="0.15838025"
                           z3="4.04674"
                           zFract="0.48906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09343"
                           xFract="0.01056992"
                           y3="0.15111"
                           yFract="0.01709537"
                           z3="5.63638"
                           zFract="0.6811725"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72354"
                           xFract="0.1949875"
                           y3="1.40387"
                           yFract="0.15882259"
                           z3="7.25251"
                           zFract="0.87648639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13842"
                           xFract="0.01565973"
                           y3="2.8071"
                           yFract="0.31757278"
                           z3="0.08174"
                           zFract="0.00987851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34964"
                           xFract="0.15268745"
                           y3="4.59021"
                           yFract="0.51929955"
                           z3="1.22096"
                           zFract="0.14755648"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07948"
                           xFract="0.00899173"
                           y3="2.71454"
                           yFract="0.30710129"
                           z3="2.65917"
                           zFract="0.32136823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53832"
                           xFract="0.17403319"
                           y3="4.60941"
                           yFract="0.52147169"
                           z3="4.03033"
                           zFract="0.4870768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17378"
                           xFract="0.01966008"
                           y3="2.84008"
                           yFract="0.32130388"
                           z3="5.65518"
                           zFract="0.68344453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74518"
                           xFract="0.19743567"
                           y3="4.25721"
                           yFract="0.4816266"
                           z3="7.07696"
                           zFract="0.85527067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71002"
                           xFract="0.98538182"
                           y3="5.89312"
                           yFract="0.66670034"
                           z3="0.00009"
                           zFract="0.00001088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22076"
                           xFract="0.138107"
                           y3="7.50951"
                           yFract="0.84956575"
                           z3="1.43788"
                           zFract="0.17377187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78987"
                           xFract="0.99441541"
                           y3="5.91886"
                           yFract="0.66961236"
                           z3="2.72036"
                           zFract="0.32876322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47164"
                           xFract="0.16648955"
                           y3="7.44819"
                           yFract="0.84262849"
                           z3="3.9819"
                           zFract="0.4812239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76257"
                           xFract="0.99132691"
                           y3="6.03968"
                           yFract="0.68328097"
                           z3="5.45498"
                           zFract="0.65924979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46211"
                           xFract="0.1654114"
                           y3="7.52068"
                           yFract="0.85082943"
                           z3="7.04799"
                           zFract="0.85176957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27452"
                           xFract="0.37045294"
                           y3="8.53362"
                           yFract="0.96542534"
                           z3="0.26174"
                           zFract="0.03163202"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52167"
                           xFract="0.51154549"
                           y3="1.57702"
                           yFract="0.1784114"
                           z3="1.47152"
                           zFract="0.17783736"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18218"
                           xFract="0.36000633"
                           y3="8.58957"
                           yFract="0.97175507"
                           z3="2.6169"
                           zFract="0.31625978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48878"
                           xFract="0.50782458"
                           y3="1.30113"
                           yFract="0.14719941"
                           z3="3.86273"
                           zFract="0.46682187"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98823"
                           xFract="0.33806438"
                           y3="8.77986"
                           yFract="0.99328296"
                           z3="5.59523"
                           zFract="0.6761994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.04751"
                           xFract="0.45790283"
                           y3="1.45546"
                           yFract="0.16465907"
                           z3="7.06006"
                           zFract="0.85322826"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01535"
                           xFract="0.34113252"
                           y3="2.98711"
                           yFract="0.33793767"
                           z3="0.25035"
                           zFract="0.03025551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53381"
                           xFract="0.51291891"
                           y3="4.64991"
                           yFract="0.52605353"
                           z3="1.31104"
                           zFract="0.1584429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85921"
                           xFract="0.32346809"
                           y3="3.21401"
                           yFract="0.36360732"
                           z3="2.77384"
                           zFract="0.33522643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21391"
                           xFract="0.47672799"
                           y3="4.60518"
                           yFract="0.52099314"
                           z3="4.1694"
                           zFract="0.50388381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16225"
                           xFract="0.35775161"
                           y3="2.69432"
                           yFract="0.30481376"
                           z3="5.35578"
                           zFract="0.64726119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20588"
                           xFract="0.47581954"
                           y3="4.34908"
                           yFract="0.49202004"
                           z3="7.01258"
                           zFract="0.84749017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87662"
                           xFract="0.32543772"
                           y3="5.95043"
                           yFract="0.67318394"
                           z3="8.1061"
                           zFract="0.97964516"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.77918"
                           xFract="0.5406781"
                           y3="7.2507"
                           yFract="0.82028606"
                           z3="1.26535"
                           zFract="0.15292113"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79485"
                           xFract="0.31618692"
                           y3="5.91687"
                           yFract="0.66938723"
                           z3="2.55218"
                           zFract="0.30843819"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42555"
                           xFract="0.50067124"
                           y3="7.38252"
                           yFract="0.83519912"
                           z3="4.20561"
                           zFract="0.50825989"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7385"
                           xFract="0.30981193"
                           y3="6.07977"
                           yFract="0.68781643"
                           z3="5.59949"
                           zFract="0.67671424"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61614"
                           xFract="0.52223306"
                           y3="7.37421"
                           yFract="0.83425899"
                           z3="6.73836"
                           zFract="0.8143499"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95395"
                           xFract="0.67358216"
                           y3="0.14512"
                           yFract="0.01641771"
                           z3="8.20833"
                           zFract="0.99199994"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20077"
                           xFract="0.81463738"
                           y3="1.61559"
                           yFract="0.1827749"
                           z3="1.27814"
                           zFract="0.15446684"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97154"
                           xFract="0.67557215"
                           y3="8.78324"
                           yFract="0.99366534"
                           z3="2.70675"
                           zFract="0.32711841"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15947"
                           xFract="0.80996503"
                           y3="1.46785"
                           yFract="0.16606078"
                           z3="4.26701"
                           zFract="0.51568025"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69512"
                           xFract="0.64430021"
                           y3="0.06146"
                           yFract="0.00695309"
                           z3="5.62213"
                           zFract="0.67945034"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41754"
                           xFract="0.839161"
                           y3="1.58929"
                           yFract="0.17979953"
                           z3="6.86316"
                           zFract="0.82943234"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74444"
                           xFract="0.64987988"
                           y3="3.0861"
                           yFract="0.34913661"
                           z3="8.15471"
                           zFract="0.98551981"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40648"
                           xFract="0.83790976"
                           y3="4.17075"
                           yFract="0.47184521"
                           z3="1.39184"
                           zFract="0.16820781"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76698"
                           xFract="0.65242987"
                           y3="3.02877"
                           yFract="0.34265075"
                           z3="2.79437"
                           zFract="0.33770753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51093"
                           xFract="0.84972639"
                           y3="4.24311"
                           yFract="0.48003144"
                           z3="4.17858"
                           zFract="0.50499324"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76301"
                           xFract="0.65198074"
                           y3="3.0227"
                           yFract="0.34196404"
                           z3="5.28706"
                           zFract="0.63895619"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40322"
                           xFract="0.83754095"
                           y3="4.3055"
                           yFract="0.48708975"
                           z3="6.8512"
                           zFract="0.82798694"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00913"
                           xFract="0.67982478"
                           y3="5.66306"
                           yFract="0.6406732"
                           z3="8.13492"
                           zFract="0.98312814"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21195"
                           xFract="0.81590219"
                           y3="7.29812"
                           yFract="0.82565078"
                           z3="1.28975"
                           zFract="0.15586994"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09471"
                           xFract="0.68950662"
                           y3="5.8633"
                           yFract="0.66332675"
                           z3="2.87179"
                           zFract="0.34706396"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22114"
                           xFract="0.81694188"
                           y3="7.43751"
                           yFract="0.84142024"
                           z3="4.31841"
                           zFract="0.52189209"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9202"
                           xFract="0.66976396"
                           y3="5.59606"
                           yFract="0.63309336"
                           z3="5.63182"
                           zFract="0.68062141"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24835"
                           xFract="0.8200202"
                           y3="7.31609"
                           yFract="0.82768376"
                           z3="6.87595"
                           zFract="0.83097804"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7s8;;s4s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s1s3s20;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s13s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s45s46;s17s43s46s47;s30s36s43s48;s13s15s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s36s46s47s48s49s52;s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72658"
                           xFract="0.98725529"
                           y3="0.27614"
                           yFract="0.03124027"
                           z3="0.01849"
                           zFract="0.00223457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68484"
                           xFract="0.19060929"
                           y3="1.45867"
                           yFract="0.16502223"
                           z3="1.44532"
                           zFract="0.17467102"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53733"
                           xFract="0.96584506"
                           y3="0.02219"
                           yFract="0.0025104"
                           z3="2.55501"
                           zFract="0.3087802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4650"
                           xFract="0.16573835"
                           y3="1.39797"
                           yFract="0.15815512"
                           z3="4.05569"
                           zFract="0.49014163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0855"
                           xFract="0.00967278"
                           y3="0.15705"
                           yFract="0.01776738"
                           z3="5.63044"
                           zFract="0.68045463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73008"
                           xFract="0.19572738"
                           y3="1.4171"
                           yFract="0.16031933"
                           z3="7.25835"
                           zFract="0.87719217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1384"
                           xFract="0.01565747"
                           y3="2.82129"
                           yFract="0.31917813"
                           z3="0.09138"
                           zFract="0.01104353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34626"
                           xFract="0.15230506"
                           y3="4.58865"
                           yFract="0.51912307"
                           z3="1.21295"
                           zFract="0.14658845"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07294"
                           xFract="0.00825185"
                           y3="2.72593"
                           yFract="0.30838986"
                           z3="2.64974"
                           zFract="0.32022859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53967"
                           xFract="0.17418592"
                           y3="4.60498"
                           yFract="0.52097051"
                           z3="4.03737"
                           zFract="0.48792761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16776"
                           xFract="0.01897902"
                           y3="2.85392"
                           yFract="0.32286962"
                           z3="5.65514"
                           zFract="0.6834397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74389"
                           xFract="0.19728973"
                           y3="4.25456"
                           yFract="0.4813268"
                           z3="7.0712"
                           zFract="0.85457456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71502"
                           xFract="0.98594748"
                           y3="5.89147"
                           yFract="0.66651367"
                           z3="8.26794"
                           zFract="0.99920398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21336"
                           xFract="0.13726982"
                           y3="7.52822"
                           yFract="0.85168244"
                           z3="1.43302"
                           zFract="0.17318453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80826"
                           xFract="0.99649591"
                           y3="5.91634"
                           yFract="0.66932727"
                           z3="2.71854"
                           zFract="0.32854326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47029"
                           xFract="0.16633682"
                           y3="7.44292"
                           yFract="0.84203229"
                           z3="3.9896"
                           zFract="0.48215447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7568"
                           xFract="0.99067413"
                           y3="6.04331"
                           yFract="0.68369163"
                           z3="5.44271"
                           zFract="0.65776693"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45533"
                           xFract="0.16464437"
                           y3="7.52189"
                           yFract="0.85096632"
                           z3="7.03205"
                           zFract="0.84984317"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27849"
                           xFract="0.37090207"
                           y3="8.5197"
                           yFract="0.96385054"
                           z3="0.25567"
                           zFract="0.03089844"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51848"
                           xFract="0.5111846"
                           y3="1.57028"
                           yFract="0.17764889"
                           z3="1.47973"
                           zFract="0.17882956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17751"
                           xFract="0.359478"
                           y3="8.5937"
                           yFract="0.97222231"
                           z3="2.62084"
                           zFract="0.31673594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48505"
                           xFract="0.50740259"
                           y3="1.30754"
                           yFract="0.14792459"
                           z3="3.86293"
                           zFract="0.46684604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9787"
                           xFract="0.33698623"
                           y3="8.77935"
                           yFract="0.99322526"
                           z3="5.59462"
                           zFract="0.67612568"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.06243"
                           xFract="0.45959076"
                           y3="1.46636"
                           yFract="0.16589221"
                           z3="7.05473"
                           zFract="0.85258411"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01502"
                           xFract="0.34109519"
                           y3="2.96886"
                           yFract="0.33587301"
                           z3="0.24643"
                           zFract="0.02978176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5348"
                           xFract="0.51303091"
                           y3="4.64669"
                           yFract="0.52568925"
                           z3="1.30932"
                           zFract="0.15823503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85956"
                           xFract="0.32350769"
                           y3="3.21528"
                           yFract="0.363751"
                           z3="2.75779"
                           zFract="0.33328674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20991"
                           xFract="0.47627546"
                           y3="4.59409"
                           yFract="0.5197385"
                           z3="4.17999"
                           zFract="0.50516364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15873"
                           xFract="0.35735338"
                           y3="2.69635"
                           yFract="0.30504342"
                           z3="5.35911"
                           zFract="0.64766363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19815"
                           xFract="0.47494503"
                           y3="4.34878"
                           yFract="0.4919861"
                           z3="7.01653"
                           zFract="0.84796754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86201"
                           xFract="0.32378486"
                           y3="5.94844"
                           yFract="0.6729588"
                           z3="8.10801"
                           zFract="0.97987599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79615"
                           xFract="0.54259795"
                           y3="7.26213"
                           yFract="0.82157916"
                           z3="1.2628"
                           zFract="0.15261296"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80654"
                           xFract="0.31750943"
                           y3="5.92597"
                           yFract="0.67041673"
                           z3="2.55696"
                           zFract="0.30901586"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42551"
                           xFract="0.50066671"
                           y3="7.37891"
                           yFract="0.83479071"
                           z3="4.21911"
                           zFract="0.5098914"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74401"
                           xFract="0.31043529"
                           y3="6.06843"
                           yFract="0.68653351"
                           z3="5.59351"
                           zFract="0.67599154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61838"
                           xFract="0.52248648"
                           y3="7.37481"
                           yFract="0.83432687"
                           z3="6.73773"
                           zFract="0.81427377"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94106"
                           xFract="0.67212389"
                           y3="0.13639"
                           yFract="0.01543007"
                           z3="8.21989"
                           zFract="0.993397"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20128"
                           xFract="0.81469507"
                           y3="1.61581"
                           yFract="0.18279979"
                           z3="1.28761"
                           zFract="0.15561132"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97417"
                           xFract="0.67586969"
                           y3="8.77266"
                           yFract="0.99246841"
                           z3="2.70772"
                           zFract="0.32723564"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15953"
                           xFract="0.80997181"
                           y3="1.46044"
                           yFract="0.16522247"
                           z3="4.26813"
                           zFract="0.51581561"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69602"
                           xFract="0.64440203"
                           y3="0.0616"
                           yFract="0.00696893"
                           z3="5.63344"
                           zFract="0.68081719"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41893"
                           xFract="0.83931825"
                           y3="1.60203"
                           yFract="0.18124083"
                           z3="6.87205"
                           zFract="0.83050672"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74851"
                           xFract="0.65034033"
                           y3="3.09024"
                           yFract="0.34960497"
                           z3="8.15178"
                           zFract="0.98516572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40166"
                           xFract="0.83736446"
                           y3="4.17023"
                           yFract="0.47178638"
                           z3="1.40247"
                           zFract="0.16949247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77057"
                           xFract="0.65283602"
                           y3="3.03515"
                           yFract="0.34337253"
                           z3="2.80374"
                           zFract="0.33883993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51737"
                           xFract="0.85045496"
                           y3="4.24441"
                           yFract="0.48017851"
                           z3="4.16352"
                           zFract="0.50317319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.77299"
                           xFract="0.6531098"
                           y3="3.0342"
                           yFract="0.34326506"
                           z3="5.28692"
                           zFract="0.63893927"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40056"
                           xFract="0.83724002"
                           y3="4.30888"
                           yFract="0.48747213"
                           z3="6.85045"
                           zFract="0.8278963"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99673"
                           xFract="0.67842195"
                           y3="5.6515"
                           yFract="0.63936539"
                           z3="8.13551"
                           zFract="0.98319944"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21126"
                           xFract="0.81582413"
                           y3="7.29437"
                           yFract="0.82522653"
                           z3="1.28953"
                           zFract="0.15584336"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07909"
                           xFract="0.6877395"
                           y3="5.86028"
                           yFract="0.66298509"
                           z3="2.88108"
                           zFract="0.34818668"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23871"
                           xFract="0.81892961"
                           y3="7.43586"
                           yFract="0.84123358"
                           z3="4.32675"
                           zFract="0.5229"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91837"
                           xFract="0.66955692"
                           y3="5.5729"
                           yFract="0.63047322"
                           z3="5.61684"
                           zFract="0.67881103"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24536"
                           xFract="0.81968193"
                           y3="7.30445"
                           yFract="0.8263669"
                           z3="6.87136"
                           zFract="0.83042333"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7s8;;s4s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s1s3;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s45s46;s13s17s43s47;s30s36s43s48;s15s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s36s46s47s48s49s52;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.344">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72199"
                           xFract="0.98673601"
                           y3="0.26923"
                           yFract="0.03045852"
                           z3="0.00557"
                           zFract="0.00067315"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68373"
                           xFract="0.19048371"
                           y3="1.46576"
                           yFract="0.16582433"
                           z3="1.43671"
                           zFract="0.17363048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54928"
                           xFract="0.96719699"
                           y3="0.02483"
                           yFract="0.00280907"
                           z3="2.5602"
                           zFract="0.30940743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47654"
                           xFract="0.1670439"
                           y3="1.39541"
                           yFract="0.1578655"
                           z3="4.0645"
                           zFract="0.49120634"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07736"
                           xFract="0.00875189"
                           y3="0.16248"
                           yFract="0.01838168"
                           z3="5.62416"
                           zFract="0.67969568"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73598"
                           xFract="0.19639486"
                           y3="1.42982"
                           yFract="0.16175837"
                           z3="7.26252"
                           zFract="0.87769612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13797"
                           xFract="0.01560882"
                           y3="2.83608"
                           yFract="0.32085135"
                           z3="0.10049"
                           zFract="0.0121445"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3432"
                           xFract="0.15195888"
                           y3="4.58609"
                           yFract="0.51883345"
                           z3="1.20604"
                           zFract="0.14575335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06617"
                           xFract="0.00748594"
                           y3="2.73822"
                           yFract="0.30978025"
                           z3="2.64117"
                           zFract="0.31919288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53968"
                           xFract="0.17418705"
                           y3="4.59982"
                           yFract="0.52038675"
                           z3="4.04596"
                           zFract="0.48896573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16256"
                           xFract="0.01839073"
                           y3="2.86805"
                           yFract="0.32446818"
                           z3="5.65431"
                           zFract="0.68333939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74058"
                           xFract="0.19691526"
                           y3="4.25163"
                           yFract="0.48099533"
                           z3="7.06321"
                           zFract="0.85360895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72005"
                           xFract="0.98651653"
                           y3="5.89004"
                           yFract="0.6663519"
                           z3="8.26039"
                           zFract="0.99829154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20705"
                           xFract="0.13655596"
                           y3="7.54654"
                           yFract="0.85375502"
                           z3="1.42687"
                           zFract="0.17244128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82564"
                           xFract="0.99846214"
                           y3="5.91387"
                           yFract="0.66904783"
                           z3="2.71711"
                           zFract="0.32837044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46839"
                           xFract="0.16612187"
                           y3="7.43822"
                           yFract="0.84150057"
                           z3="3.99781"
                           zFract="0.48314667"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75222"
                           xFract="0.99015599"
                           y3="6.04604"
                           yFract="0.68400048"
                           z3="5.43102"
                           zFract="0.65635416"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44749"
                           xFract="0.16375741"
                           y3="7.52339"
                           yFract="0.85113602"
                           z3="7.01622"
                           zFract="0.84793007"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28066"
                           xFract="0.37114757"
                           y3="8.50688"
                           yFract="0.96240019"
                           z3="0.2480"
                           zFract="0.0299715"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5148"
                           xFract="0.51076827"
                           y3="1.56287"
                           yFract="0.17681058"
                           z3="1.48702"
                           zFract="0.17971058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17192"
                           xFract="0.35884559"
                           y3="8.59814"
                           yFract="0.97272461"
                           z3="2.62508"
                           zFract="0.31724836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48045"
                           xFract="0.50688219"
                           y3="1.31449"
                           yFract="0.14871086"
                           z3="3.86471"
                           zFract="0.46706116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96843"
                           xFract="0.33582437"
                           y3="8.77917"
                           yFract="0.9932049"
                           z3="5.59312"
                           zFract="0.6759444"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.08032"
                           xFract="0.46161469"
                           y3="1.47692"
                           yFract="0.16708689"
                           z3="7.0498"
                           zFract="0.85198831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01497"
                           xFract="0.34108953"
                           y3="2.95128"
                           yFract="0.33388415"
                           z3="0.24345"
                           zFract="0.02942162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53476"
                           xFract="0.51302638"
                           y3="4.64298"
                           yFract="0.52526953"
                           z3="1.30885"
                           zFract="0.15817823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86061"
                           xFract="0.32362648"
                           y3="3.21535"
                           yFract="0.36375892"
                           z3="2.74111"
                           zFract="0.33127091"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20609"
                           xFract="0.4758433"
                           y3="4.58349"
                           yFract="0.51853931"
                           z3="4.19041"
                           zFract="0.50642292"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15377"
                           xFract="0.35679225"
                           y3="2.69942"
                           yFract="0.30539073"
                           z3="5.36192"
                           zFract="0.64800323"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1907"
                           xFract="0.47410219"
                           y3="4.34899"
                           yFract="0.49200986"
                           z3="7.01835"
                           zFract="0.84818749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84826"
                           xFract="0.3222293"
                           y3="5.94808"
                           yFract="0.67291808"
                           z3="8.11174"
                           zFract="0.98032677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.81299"
                           xFract="0.5445031"
                           y3="7.27176"
                           yFract="0.82266862"
                           z3="1.26107"
                           zFract="0.15240388"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81946"
                           xFract="0.3189711"
                           y3="5.93619"
                           yFract="0.67157294"
                           z3="2.56157"
                           zFract="0.30957299"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42602"
                           xFract="0.50072441"
                           y3="7.3740"
                           yFract="0.83423523"
                           z3="4.23226"
                           zFract="0.51148062"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74998"
                           xFract="0.31111069"
                           y3="6.05675"
                           yFract="0.68521213"
                           z3="5.58741"
                           zFract="0.67525433"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61936"
                           xFract="0.52259735"
                           y3="7.37315"
                           yFract="0.83413907"
                           z3="6.73916"
                           zFract="0.81444659"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92763"
                           xFract="0.67060453"
                           y3="0.12752"
                           yFract="0.01442659"
                           z3="8.23102"
                           zFract="0.99474209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20131"
                           xFract="0.81469847"
                           y3="1.61659"
                           yFract="0.18288803"
                           z3="1.29768"
                           zFract="0.15682831"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97691"
                           xFract="0.67617967"
                           y3="8.76198"
                           yFract="0.99126016"
                           z3="2.70873"
                           zFract="0.3273577"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16104"
                           xFract="0.81014264"
                           y3="1.45284"
                           yFract="0.16436267"
                           z3="4.26855"
                           zFract="0.51586637"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69839"
                           xFract="0.64467015"
                           y3="0.06396"
                           yFract="0.00723592"
                           z3="5.64398"
                           zFract="0.68209098"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41872"
                           xFract="0.83929449"
                           y3="1.61526"
                           yFract="0.18273756"
                           z3="6.8806"
                           zFract="0.83154001"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75318"
                           xFract="0.65086865"
                           y3="3.09294"
                           yFract="0.34991043"
                           z3="8.14912"
                           zFract="0.98484425"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39682"
                           xFract="0.8368169"
                           y3="4.17086"
                           yFract="0.47185766"
                           z3="1.4131"
                           zFract="0.17077714"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77454"
                           xFract="0.65328515"
                           y3="3.0425"
                           yFract="0.34420405"
                           z3="2.81335"
                           zFract="0.34000132"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52454"
                           xFract="0.85126612"
                           y3="4.24585"
                           yFract="0.48034142"
                           z3="4.14812"
                           zFract="0.50131206"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78205"
                           xFract="0.65413477"
                           y3="3.04558"
                           yFract="0.3445525"
                           z3="5.28852"
                           zFract="0.63913263"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3996"
                           xFract="0.83713141"
                           y3="4.31121"
                           yFract="0.48773573"
                           z3="6.84956"
                           zFract="0.82778874"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.98454"
                           xFract="0.67704287"
                           y3="5.64082"
                           yFract="0.63815714"
                           z3="8.13616"
                           zFract="0.98327799"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21169"
                           xFract="0.81587278"
                           y3="7.29051"
                           yFract="0.82478984"
                           z3="1.28872"
                           zFract="0.15574546"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06304"
                           xFract="0.68592373"
                           y3="5.85662"
                           yFract="0.66257102"
                           z3="2.89073"
                           zFract="0.34935291"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25652"
                           xFract="0.82094449"
                           y3="7.43474"
                           yFract="0.84110687"
                           z3="4.33476"
                           zFract="0.52386803"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91616"
                           xFract="0.6693069"
                           y3="5.55072"
                           yFract="0.62796395"
                           z3="5.60065"
                           zFract="0.67685443"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24277"
                           xFract="0.81938892"
                           y3="7.29375"
                           yFract="0.82515639"
                           z3="6.86687"
                           zFract="0.8298807"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s4;s5;s2;s7;s2s4s7s8;;s4s6;s11;;;;s14;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s6s22s24s27s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s21s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s1s3;s32s34;s3;s22s24s37s40;s37s40s41;s24s30s42;s15s38;s20s22s26s28s38s40s44;s15s17s45;s22s28s29s30s40s45s46;s13s17s43s47;s30s36s43s48;s15s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s36s46s47s48s49s52;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71743"
                           xFract="0.98622013"
                           y3="0.26077"
                           yFract="0.02950143"
                           z3="8.26731"
                           zFract="0.99912784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68256"
                           xFract="0.19035135"
                           y3="1.47109"
                           yFract="0.16642733"
                           z3="1.42888"
                           zFract="0.1726842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56139"
                           xFract="0.96856701"
                           y3="0.02839"
                           yFract="0.00321182"
                           z3="2.56711"
                           zFract="0.31024252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48875"
                           xFract="0.16842524"
                           y3="1.39237"
                           yFract="0.15752158"
                           z3="4.07304"
                           zFract="0.49223843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06901"
                           xFract="0.00780724"
                           y3="0.16745"
                           yFract="0.01894395"
                           z3="5.6176"
                           zFract="0.67890288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74115"
                           xFract="0.19697975"
                           y3="1.44191"
                           yFract="0.16312614"
                           z3="7.26492"
                           zFract="0.87798617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13707"
                           xFract="0.015507"
                           y3="2.85134"
                           yFract="0.32257774"
                           z3="0.10898"
                           zFract="0.01317054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34062"
                           xFract="0.151667"
                           y3="4.58261"
                           yFract="0.51843975"
                           z3="1.20031"
                           zFract="0.14506087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05937"
                           xFract="0.00671665"
                           y3="2.75124"
                           yFract="0.31125323"
                           z3="2.63362"
                           zFract="0.31828044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53845"
                           xFract="0.1740479"
                           y3="4.59388"
                           yFract="0.51971475"
                           z3="4.05596"
                           zFract="0.49017426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15819"
                           xFract="0.01789635"
                           y3="2.88238"
                           yFract="0.32608936"
                           z3="5.65265"
                           zFract="0.68313877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73531"
                           xFract="0.19631906"
                           y3="4.24841"
                           yFract="0.48063104"
                           z3="7.05305"
                           zFract="0.85238108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7251"
                           xFract="0.98708785"
                           y3="5.88883"
                           yFract="0.66621501"
                           z3="8.25197"
                           zFract="0.99727396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20191"
                           xFract="0.13597446"
                           y3="7.56435"
                           yFract="0.8557699"
                           z3="1.41942"
                           zFract="0.17154093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00276"
                           xFract="0.00031224"
                           y3="5.91148"
                           yFract="0.66877745"
                           z3="2.71602"
                           zFract="0.32823871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46597"
                           xFract="0.16584809"
                           y3="7.4341"
                           yFract="0.84103446"
                           z3="4.00647"
                           zFract="0.48419325"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74892"
                           xFract="0.98978265"
                           y3="6.04774"
                           yFract="0.68419281"
                           z3="5.4200"
                           zFract="0.65502236"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43861"
                           xFract="0.1627528"
                           y3="7.52511"
                           yFract="0.8513306"
                           z3="7.00052"
                           zFract="0.84603268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.28099"
                           xFract="0.3711849"
                           y3="8.49523"
                           yFract="0.9610822"
                           z3="0.23876"
                           zFract="0.02885482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51072"
                           xFract="0.51030669"
                           y3="1.55487"
                           yFract="0.17590552"
                           z3="1.49338"
                           zFract="0.18047921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16546"
                           xFract="0.35811476"
                           y3="8.60282"
                           yFract="0.97325407"
                           z3="2.62961"
                           zFract="0.31779582"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47507"
                           xFract="0.50627354"
                           y3="1.32191"
                           yFract="0.1495503"
                           z3="3.8681"
                           zFract="0.46747085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95755"
                           xFract="0.33459349"
                           y3="8.77937"
                           yFract="0.99322752"
                           z3="5.59081"
                           zFract="0.67566523"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.10109"
                           xFract="0.46396444"
                           y3="1.4870"
                           yFract="0.16822726"
                           z3="7.04522"
                           zFract="0.8514348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01531"
                           xFract="0.34112799"
                           y3="2.93463"
                           yFract="0.33200051"
                           z3="0.24137"
                           zFract="0.02917025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53361"
                           xFract="0.51289628"
                           y3="4.63876"
                           yFract="0.52479211"
                           z3="1.30968"
                           zFract="0.15827854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86232"
                           xFract="0.32381993"
                           y3="3.21429"
                           yFract="0.363639"
                           z3="2.72392"
                           zFract="0.32919345"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20236"
                           xFract="0.47542131"
                           y3="4.57332"
                           yFract="0.51738875"
                           z3="4.20055"
                           zFract="0.50764837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14737"
                           xFract="0.3560682"
                           y3="2.70352"
                           yFract="0.30585457"
                           z3="5.36423"
                           zFract="0.6482824"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18353"
                           xFract="0.47329104"
                           y3="4.34971"
                           yFract="0.49209131"
                           z3="7.01809"
                           zFract="0.84815607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83533"
                           xFract="0.3207665"
                           y3="5.9494"
                           yFract="0.67306741"
                           z3="8.11725"
                           zFract="0.98099267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.82952"
                           xFract="0.54637317"
                           y3="7.27946"
                           yFract="0.82353973"
                           z3="1.26022"
                           zFract="0.15230116"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83346"
                           xFract="0.32055494"
                           y3="5.94746"
                           yFract="0.67284793"
                           z3="2.56599"
                           zFract="0.31010716"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42709"
                           xFract="0.50084546"
                           y3="7.36786"
                           yFract="0.8335406"
                           z3="4.2450"
                           zFract="0.51302028"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75642"
                           xFract="0.31183926"
                           y3="6.0448"
                           yFract="0.6838602"
                           z3="5.58129"
                           zFract="0.67451471"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61905"
                           xFract="0.52256228"
                           y3="7.36913"
                           yFract="0.83368428"
                           z3="6.74261"
                           zFract="0.81486353"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91386"
                           xFract="0.6690467"
                           y3="0.11869"
                           yFract="0.01342763"
                           z3="8.24163"
                           zFract="0.99602434"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20085"
                           xFract="0.81464643"
                           y3="1.61782"
                           yFract="0.18302718"
                           z3="1.30827"
                           zFract="0.15810814"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97975"
                           xFract="0.67650097"
                           y3="8.75129"
                           yFract="0.99005078"
                           z3="2.70994"
                           zFract="0.32750393"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16395"
                           xFract="0.81047186"
                           y3="1.44508"
                           yFract="0.16348476"
                           z3="4.26828"
                           zFract="0.51583373"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70225"
                           xFract="0.64510684"
                           y3="0.06854"
                           yFract="0.00775407"
                           z3="5.6537"
                           zFract="0.68326567"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4169"
                           xFract="0.83908859"
                           y3="1.62897"
                           yFract="0.1842886"
                           z3="6.88883"
                           zFract="0.83253463"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75844"
                           xFract="0.65146373"
                           y3="3.09418"
                           yFract="0.35005071"
                           z3="8.14679"
                           zFract="0.98456266"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39191"
                           xFract="0.83626142"
                           y3="4.17275"
                           yFract="0.47207148"
                           z3="1.42366"
                           zFract="0.17205335"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7788"
                           xFract="0.65376709"
                           y3="3.05071"
                           yFract="0.34513287"
                           z3="2.82315"
                           zFract="0.34118568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53245"
                           xFract="0.85216099"
                           y3="4.24748"
                           yFract="0.48052583"
                           z3="4.1324"
                           zFract="0.49941225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.79024"
                           xFract="0.65506132"
                           y3="3.05667"
                           yFract="0.34580713"
                           z3="5.29185"
                           zFract="0.63953507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40037"
                           xFract="0.83721852"
                           y3="4.31257"
                           yFract="0.48788959"
                           z3="6.84858"
                           zFract="0.8276703"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97266"
                           xFract="0.67569886"
                           y3="5.63113"
                           yFract="0.63706089"
                           z3="8.13676"
                           zFract="0.98335051"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21337"
                           xFract="0.81606284"
                           y3="7.28648"
                           yFract="0.82433392"
                           z3="1.28736"
                           zFract="0.1555811"/>
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                           id="a51"
                           x3="6.04662"
                           xFract="0.6840661"
                           y3="5.85242"
                           yFract="0.66209587"
                           z3="2.90071"
                           zFract="0.35055902"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27438"
                           xFract="0.82296502"
                           y3="7.43425"
                           yFract="0.84105143"
                           z3="4.34228"
                           zFract="0.52477684"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91356"
                           xFract="0.66901276"
                           y3="5.52971"
                           yFract="0.62558705"
                           z3="5.58338"
                           zFract="0.6747673"/>
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                           id="a54"
                           x3="7.2405"
                           xFract="0.81913211"
                           y3="7.28396"
                           yFract="0.82404883"
                           z3="6.86254"
                           zFract="0.82935741"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s4;s5;s2;s7;s2s4s7s8;;s4s6;s11;;;s8s10s14;s14s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s6s12s22s24s28;s12s29;s12s18s30;s19s21s26;s8s10s14s16s21s26s28;s21s23;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s3;s32s34;s3;s22s24s37s40;s1s37s40s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s45;s22s28s29s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s36s46s47s48s49s52;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71289"
                           xFract="0.98570651"
                           y3="0.25087"
                           yFract="0.02838142"
                           z3="8.25467"
                           zFract="0.99760026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68118"
                           xFract="0.19019522"
                           y3="1.47458"
                           yFract="0.16682216"
                           z3="1.42195"
                           zFract="0.17184669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57356"
                           xFract="0.96994383"
                           y3="0.0329"
                           yFract="0.00372204"
                           z3="2.57574"
                           zFract="0.31128548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50152"
                           xFract="0.16986993"
                           y3="1.38899"
                           yFract="0.15713919"
                           z3="4.0812"
                           zFract="0.49322459"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06044"
                           xFract="0.0068377"
                           y3="0.17202"
                           yFract="0.01946096"
                           z3="5.6108"
                           zFract="0.67808108"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74551"
                           xFract="0.197473"
                           y3="1.45327"
                           yFract="0.16441131"
                           z3="7.26543"
                           zFract="0.87804781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1356"
                           xFract="0.0153407"
                           y3="2.86693"
                           yFract="0.32434147"
                           z3="0.11676"
                           zFract="0.01411078"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33868"
                           xFract="0.15144752"
                           y3="4.57828"
                           yFract="0.51794989"
                           z3="1.19588"
                           zFract="0.14452549"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05275"
                           xFract="0.00596771"
                           y3="2.76484"
                           yFract="0.31279183"
                           z3="2.62721"
                           zFract="0.31750577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53611"
                           xFract="0.17378317"
                           y3="4.58711"
                           yFract="0.51894884"
                           z3="4.06724"
                           zFract="0.49153748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15465"
                           xFract="0.01749586"
                           y3="2.89683"
                           yFract="0.32772412"
                           z3="5.65013"
                           zFract="0.68283422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72817"
                           xFract="0.1955113"
                           y3="4.24489"
                           yFract="0.48023282"
                           z3="7.04081"
                           zFract="0.85090184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73015"
                           xFract="0.98765917"
                           y3="5.88788"
                           yFract="0.66610753"
                           z3="8.24269"
                           zFract="0.99615245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19802"
                           xFract="0.13553438"
                           y3="7.58152"
                           yFract="0.85771238"
                           z3="1.41067"
                           zFract="0.17048347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01808"
                           xFract="0.00204543"
                           y3="5.90922"
                           yFract="0.66852177"
                           z3="2.71522"
                           zFract="0.32814203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46305"
                           xFract="0.16551775"
                           y3="7.43058"
                           yFract="0.84063624"
                           z3="4.01554"
                           zFract="0.48528939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7470"
                           xFract="0.98956544"
                           y3="6.04824"
                           yFract="0.68424938"
                           z3="5.40975"
                           zFract="0.65378362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42874"
                           xFract="0.16163619"
                           y3="7.52699"
                           yFract="0.85154329"
                           z3="6.98492"
                           zFract="0.84414738"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27947"
                           xFract="0.37101294"
                           y3="8.4848"
                           yFract="0.95990224"
                           z3="0.22799"
                           zFract="0.02755324"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50631"
                           xFract="0.50980778"
                           y3="1.54632"
                           yFract="0.17493825"
                           z3="1.49885"
                           zFract="0.18114027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15817"
                           xFract="0.35729003"
                           y3="8.60768"
                           yFract="0.97380389"
                           z3="2.63441"
                           zFract="0.31837591"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46902"
                           xFract="0.50558909"
                           y3="1.32975"
                           yFract="0.15043725"
                           z3="3.8731"
                           zFract="0.46807511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9462"
                           xFract="0.33330944"
                           y3="8.77999"
                           yFract="0.99329767"
                           z3="5.5878"
                           zFract="0.67530147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.12462"
                           xFract="0.46662643"
                           y3="1.49651"
                           yFract="0.16930314"
                           z3="7.0409"
                           zFract="0.85091272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01614"
                           xFract="0.34122189"
                           y3="2.91919"
                           yFract="0.33025375"
                           z3="0.24013"
                           zFract="0.02902039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53125"
                           xFract="0.51262929"
                           y3="4.63396"
                           yFract="0.52424908"
                           z3="1.31182"
                           zFract="0.15853716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86467"
                           xFract="0.32408579"
                           y3="3.21223"
                           yFract="0.36340594"
                           z3="2.70636"
                           zFract="0.32707128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1986"
                           xFract="0.47499594"
                           y3="4.56355"
                           yFract="0.51628345"
                           z3="4.21027"
                           zFract="0.50882306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1395"
                           xFract="0.35517786"
                           y3="2.7086"
                           yFract="0.30642928"
                           z3="5.36608"
                           zFract="0.64850598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17663"
                           xFract="0.47251043"
                           y3="4.3509"
                           yFract="0.49222594"
                           z3="7.0158"
                           zFract="0.84787931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82322"
                           xFract="0.31939647"
                           y3="5.95236"
                           yFract="0.67340228"
                           z3="8.12446"
                           zFract="0.98186402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.8455"
                           xFract="0.54818102"
                           y3="7.28512"
                           yFract="0.82418006"
                           z3="1.26027"
                           zFract="0.1523072"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84842"
                           xFract="0.3222474"
                           y3="5.95968"
                           yFract="0.67423041"
                           z3="2.57023"
                           zFract="0.31061958"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42871"
                           xFract="0.50102874"
                           y3="7.3606"
                           yFract="0.83271926"
                           z3="4.2573"
                           zFract="0.51450677"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76328"
                           xFract="0.31261534"
                           y3="6.03264"
                           yFract="0.68248452"
                           z3="5.57526"
                           zFract="0.67378597"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61749"
                           xFract="0.52238579"
                           y3="7.36271"
                           yFract="0.83295797"
                           z3="6.7480"
                           zFract="0.81551492"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89994"
                           xFract="0.6674719"
                           y3="0.11006"
                           yFract="0.01245131"
                           z3="8.25162"
                           zFract="0.99723166"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19989"
                           xFract="0.81453782"
                           y3="1.61941"
                           yFract="0.18320706"
                           z3="1.31929"
                           zFract="0.15943994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9827"
                           xFract="0.67683471"
                           y3="8.74071"
                           yFract="0.98885384"
                           z3="2.71153"
                           zFract="0.32769609"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1682"
                           xFract="0.81095267"
                           y3="1.43725"
                           yFract="0.16259894"
                           z3="4.26733"
                           zFract="0.51571892"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70758"
                           xFract="0.64570983"
                           y3="0.07529"
                           yFract="0.00851771"
                           z3="5.66258"
                           zFract="0.68433884"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41349"
                           xFract="0.83870281"
                           y3="1.6431"
                           yFract="0.18588716"
                           z3="6.89673"
                           zFract="0.83348937"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76421"
                           xFract="0.6521165"
                           y3="3.09398"
                           yFract="0.35002809"
                           z3="8.14484"
                           zFract="0.984327"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38688"
                           xFract="0.83569237"
                           y3="4.17602"
                           yFract="0.47244142"
                           z3="1.43408"
                           zFract="0.17331263"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78324"
                           xFract="0.6542694"
                           y3="3.05966"
                           yFract="0.3461454"
                           z3="2.83307"
                           zFract="0.34238454"/>
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                           id="a46"
                           x3="7.5411"
                           xFract="0.85313958"
                           y3="4.2493"
                           yFract="0.48073173"
                           z3="4.11639"
                           zFract="0.4974774"/>
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                           x3="5.7976"
                           xFract="0.65589398"
                           y3="3.06733"
                           yFract="0.34701312"
                           z3="5.29689"
                           zFract="0.64014417"/>
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                           id="a48"
                           x3="7.4029"
                           xFract="0.83750475"
                           y3="4.31302"
                           yFract="0.4879405"
                           z3="6.84753"
                           zFract="0.82754341"/>
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                           x3="5.96119"
                           xFract="0.67440124"
                           y3="5.62251"
                           yFract="0.6360857"
                           z3="8.13724"
                           zFract="0.98340852"/>
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                           id="a50"
                           x3="7.21642"
                           xFract="0.81640789"
                           y3="7.28219"
                           yFract="0.82384858"
                           z3="1.28551"
                           zFract="0.15535753"/>
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                           id="a51"
                           x3="6.02988"
                           xFract="0.68217227"
                           y3="5.84775"
                           yFract="0.66156754"
                           z3="2.91103"
                           zFract="0.35180623"/>
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                           id="a52"
                           x3="7.29211"
                           xFract="0.82497085"
                           y3="7.43447"
                           yFract="0.84107632"
                           z3="4.34916"
                           zFract="0.52560831"/>
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                           id="a53"
                           x3="5.91064"
                           xFract="0.66868241"
                           y3="5.51004"
                           yFract="0.62336174"
                           z3="5.56514"
                           zFract="0.67256294"/>
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                           id="a54"
                           x3="7.23848"
                           xFract="0.81890358"
                           y3="7.27506"
                           yFract="0.82304195"
                           z3="6.8584"
                           zFract="0.82885708"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.347">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70829"
                           xFract="0.9851861"
                           y3="0.23968"
                           yFract="0.02711547"
                           z3="8.24218"
                           zFract="0.99609081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67947"
                           xFract="0.19000177"
                           y3="1.47611"
                           yFract="0.16699525"
                           z3="1.41602"
                           zFract="0.17113003"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58569"
                           xFract="0.97131612"
                           y3="0.0384"
                           yFract="0.00434427"
                           z3="2.58608"
                           zFract="0.3125351"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51475"
                           xFract="0.17136667"
                           y3="1.38534"
                           yFract="0.15672626"
                           z3="4.08886"
                           zFract="0.49415032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05164"
                           xFract="0.00584214"
                           y3="0.17625"
                           yFract="0.01993951"
                           z3="5.60381"
                           zFract="0.67723632"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74899"
                           xFract="0.1978667"
                           y3="1.4638"
                           yFract="0.16560259"
                           z3="7.26395"
                           zFract="0.87786894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13351"
                           xFract="0.01510425"
                           y3="2.88267"
                           yFract="0.32612217"
                           z3="0.12371"
                           zFract="0.0149507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33753"
                           xFract="0.15131742"
                           y3="4.57321"
                           yFract="0.51737631"
                           z3="1.1928"
                           zFract="0.14415326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04651"
                           xFract="0.00526177"
                           y3="2.77887"
                           yFract="0.31437907"
                           z3="2.62208"
                           zFract="0.3168858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53277"
                           xFract="0.17340531"
                           y3="4.57946"
                           yFract="0.51808338"
                           z3="4.07963"
                           zFract="0.49303485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15194"
                           xFract="0.01718927"
                           y3="2.91129"
                           yFract="0.32936001"
                           z3="5.64673"
                           zFract="0.68242332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71927"
                           xFract="0.19450442"
                           y3="4.24112"
                           yFract="0.47980631"
                           z3="7.02663"
                           zFract="0.84918815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7352"
                           xFract="0.98823048"
                           y3="5.88719"
                           yFract="0.66602947"
                           z3="8.2326"
                           zFract="0.99493304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19543"
                           xFract="0.13524136"
                           y3="7.59793"
                           yFract="0.85956888"
                           z3="1.40063"
                           zFract="0.16927011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03238"
                           xFract="0.00366321"
                           y3="5.90715"
                           yFract="0.66828758"
                           z3="2.71465"
                           zFract="0.32807315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45968"
                           xFract="0.16513649"
                           y3="7.42768"
                           yFract="0.84030816"
                           z3="4.02499"
                           zFract="0.48643145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74654"
                           xFract="0.9895134"
                           y3="6.04739"
                           yFract="0.68415321"
                           z3="5.4004"
                           zFract="0.65265365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41791"
                           xFract="0.16041097"
                           y3="7.52892"
                           yFract="0.85176164"
                           z3="6.96944"
                           zFract="0.84227658"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.27612"
                           xFract="0.37063395"
                           y3="8.47563"
                           yFract="0.95886482"
                           z3="0.21579"
                           zFract="0.02607883"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50169"
                           xFract="0.50928511"
                           y3="1.5373"
                           yFract="0.1739178"
                           z3="1.50345"
                           zFract="0.18169619"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15009"
                           xFract="0.35637592"
                           y3="8.61266"
                           yFract="0.97436729"
                           z3="2.63947"
                           zFract="0.31898743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46238"
                           xFract="0.50483789"
                           y3="1.33795"
                           yFract="0.15136493"
                           z3="3.8797"
                           zFract="0.46887274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93453"
                           xFract="0.33198919"
                           y3="8.78106"
                           yFract="0.99341872"
                           z3="5.58416"
                           zFract="0.67486156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.15073"
                           xFract="0.46958031"
                           y3="1.50538"
                           yFract="0.17030662"
                           z3="7.03674"
                           zFract="0.85040997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01756"
                           xFract="0.34138254"
                           y3="2.90524"
                           yFract="0.32867556"
                           z3="0.23965"
                           zFract="0.02896238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52762"
                           xFract="0.51221862"
                           y3="4.62857"
                           yFract="0.5236393"
                           z3="1.31526"
                           zFract="0.1589529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86758"
                           xFract="0.32441501"
                           y3="3.20926"
                           yFract="0.36306994"
                           z3="2.68859"
                           zFract="0.32492372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19473"
                           xFract="0.47455812"
                           y3="4.55412"
                           yFract="0.51521662"
                           z3="4.21943"
                           zFract="0.50993007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13016"
                           xFract="0.3541212"
                           y3="2.71464"
                           yFract="0.3071126"
                           z3="5.36755"
                           zFract="0.64868363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16998"
                           xFract="0.4717581"
                           y3="4.35254"
                           yFract="0.49241147"
                           z3="7.0116"
                           zFract="0.84737173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81189"
                           xFract="0.31811469"
                           y3="5.95692"
                           yFract="0.67391816"
                           z3="8.13326"
                           zFract="0.98292752"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.86062"
                           xFract="0.54989157"
                           y3="7.28864"
                           yFract="0.82457828"
                           z3="1.26125"
                           zFract="0.15242564"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86421"
                           xFract="0.32403375"
                           y3="5.97277"
                           yFract="0.6757113"
                           z3="2.5743"
                           zFract="0.31111145"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43086"
                           xFract="0.50127197"
                           y3="7.35233"
                           yFract="0.83178366"
                           z3="4.26911"
                           zFract="0.51593404"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77053"
                           xFract="0.31343555"
                           y3="6.02036"
                           yFract="0.68109526"
                           z3="5.56943"
                           zFract="0.6730814"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61473"
                           xFract="0.52207355"
                           y3="7.35393"
                           yFract="0.83196467"
                           z3="6.75517"
                           zFract="0.81638144"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88606"
                           xFract="0.66590163"
                           y3="0.10179"
                           yFract="0.0115157"
                           z3="8.2609"
                           zFract="0.99835318"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19842"
                           xFract="0.81437152"
                           y3="1.62124"
                           yFract="0.18341409"
                           z3="1.33065"
                           zFract="0.16081282"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98574"
                           xFract="0.67717863"
                           y3="8.73034"
                           yFract="0.98768066"
                           z3="2.71365"
                           zFract="0.32795229"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17369"
                           xFract="0.81157376"
                           y3="1.42943"
                           yFract="0.16171425"
                           z3="4.26571"
                           zFract="0.51552314"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71432"
                           xFract="0.64647234"
                           y3="0.08407"
                           yFract="0.00951101"
                           z3="5.67063"
                           zFract="0.68531171"/>
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                           xFract="0.83813942"
                           y3="1.6576"
                           yFract="0.18752757"
                           z3="6.90431"
                           zFract="0.83440543"/>
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                           xFract="0.65282244"
                           y3="3.09237"
                           yFract="0.34984595"
                           z3="8.14332"
                           zFract="0.9841433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38169"
                           xFract="0.83510522"
                           y3="4.18079"
                           yFract="0.47298106"
                           z3="1.44427"
                           zFract="0.17454412"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78774"
                           xFract="0.65477849"
                           y3="3.06922"
                           yFract="0.34722694"
                           z3="2.84307"
                           zFract="0.34359307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5505"
                           xFract="0.85420303"
                           y3="4.25135"
                           yFract="0.48096365"
                           z3="4.10016"
                           zFract="0.49551596"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8042"
                           xFract="0.65664065"
                           y3="3.07735"
                           yFract="0.3481467"
                           z3="5.30362"
                           zFract="0.64095751"/>
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                           xFract="0.83798669"
                           y3="4.31266"
                           yFract="0.48789977"
                           z3="6.84643"
                           zFract="0.82741047"/>
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                           id="a49"
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                           xFract="0.67316244"
                           y3="5.6150"
                           yFract="0.63523608"
                           z3="8.13749"
                           zFract="0.98343873"/>
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                           id="a50"
                           x3="7.22096"
                           xFract="0.81692151"
                           y3="7.27761"
                           yFract="0.82333044"
                           z3="1.2832"
                           zFract="0.15507836"/>
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                           id="a51"
                           x3="6.01289"
                           xFract="0.68025016"
                           y3="5.84269"
                           yFract="0.6609951"
                           z3="2.92167"
                           zFract="0.3530921"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30951"
                           xFract="0.82693935"
                           y3="7.4355"
                           yFract="0.84119285"
                           z3="4.35524"
                           zFract="0.5263431"/>
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                           id="a53"
                           x3="5.90748"
                           xFract="0.66832492"
                           y3="5.49192"
                           yFract="0.62131179"
                           z3="5.5461"
                           zFract="0.6702619"/>
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                           id="a54"
                           x3="7.23665"
                           xFract="0.81869655"
                           y3="7.2670"
                           yFract="0.82213011"
                           z3="6.85448"
                           zFract="0.82838333"/>
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                     <bond atomRefs2="a37 a41" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.70359"
                           xFract="0.98465438"
                           y3="0.22735"
                           yFract="0.02572056"
                           z3="8.22988"
                           zFract="0.99460432"/>
                     <atom elementType="Cu"
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                           x3="1.67728"
                           xFract="0.18975401"
                           y3="1.47562"
                           yFract="0.16693981"
                           z3="1.41116"
                           zFract="0.17054269"/>
                     <atom elementType="Cu"
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                           x3="8.59773"
                           xFract="0.97267823"
                           y3="0.04489"
                           yFract="0.00507849"
                           z3="2.59811"
                           zFract="0.31398896"/>
                     <atom elementType="Cu"
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                           xFract="0.172903"
                           y3="1.38152"
                           yFract="0.15629409"
                           z3="4.0959"
                           zFract="0.49500112"/>
                     <atom elementType="Cu"
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                           x3="0.04264"
                           xFract="0.00482395"
                           y3="0.18018"
                           yFract="0.02038412"
                           z3="5.5967"
                           zFract="0.67637706"/>
                     <atom elementType="Cu"
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                           x3="1.75154"
                           xFract="0.19815519"
                           y3="1.47341"
                           yFract="0.16668979"
                           z3="7.26039"
                           zFract="0.87743871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13071"
                           xFract="0.01478748"
                           y3="2.8984"
                           yFract="0.32790173"
                           z3="0.12972"
                           zFract="0.01567703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33728"
                           xFract="0.15128914"
                           y3="4.56752"
                           yFract="0.51673259"
                           z3="1.19116"
                           zFract="0.14395506"/>
                     <atom elementType="Cu"
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                           x3="0.04084"
                           xFract="0.00462031"
                           y3="2.79314"
                           yFract="0.31599346"
                           z3="2.6183"
                           zFract="0.31642898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52856"
                           xFract="0.17292902"
                           y3="4.57089"
                           yFract="0.51711384"
                           z3="4.09298"
                           zFract="0.49464823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15003"
                           xFract="0.01697319"
                           y3="2.92562"
                           yFract="0.33098119"
                           z3="5.64241"
                           zFract="0.68190124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70876"
                           xFract="0.1933154"
                           y3="4.23717"
                           yFract="0.47935944"
                           z3="7.01067"
                           zFract="0.84725934"/>
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                           xFract="0.98880519"
                           y3="5.88675"
                           yFract="0.66597969"
                           z3="8.22174"
                           zFract="0.99362058"/>
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                           xFract="0.13509995"
                           y3="7.61345"
                           yFract="0.86132468"
                           z3="1.38934"
                           zFract="0.16790568"/>
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                           xFract="0.00516787"
                           y3="5.90531"
                           yFract="0.66807942"
                           z3="2.71424"
                           zFract="0.3280236"/>
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                           y3="7.42542"
                           yFract="0.84005248"
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                           yFract="0.68388735"
                           z3="5.39205"
                           zFract="0.65164452"/>
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                           y3="7.53082"
                           yFract="0.85197659"
                           z3="6.95408"
                           zFract="0.84042028"/>
                     <atom elementType="Cu"
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                           xFract="0.37005697"
                           y3="8.46775"
                           yFract="0.95797334"
                           z3="0.20226"
                           zFract="0.02444369"/>
                     <atom elementType="Cu"
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                           xFract="0.5087466"
                           y3="1.52785"
                           yFract="0.1728487"
                           z3="1.50723"
                           zFract="0.18215302"/>
                     <atom elementType="Cu"
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                           x3="3.14129"
                           xFract="0.35538036"
                           y3="8.61769"
                           yFract="0.97493634"
                           z3="2.64477"
                           zFract="0.31962795"/>
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                           x3="4.45525"
                           xFract="0.50403126"
                           y3="1.34645"
                           yFract="0.15232656"
                           z3="3.88785"
                           zFract="0.46985769"/>
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                           id="a23"
                           x3="2.92273"
                           xFract="0.33065424"
                           y3="8.78262"
                           yFract="0.9935952"
                           z3="5.5800"
                           zFract="0.67435881"/>
                     <atom elementType="Cu"
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                           xFract="0.47280344"
                           y3="1.51357"
                           yFract="0.17123317"
                           z3="7.03265"
                           zFract="0.84991568"/>
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                           y3="2.89301"
                           yFract="0.32729195"
                           z3="0.23978"
                           zFract="0.02897809"/>
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                           y3="4.62256"
                           yFract="0.52295937"
                           z3="1.31997"
                           zFract="0.15952212"/>
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                           xFract="0.32480531"
                           y3="3.20548"
                           yFract="0.3626423"
                           z3="2.6708"
                           zFract="0.32277375"/>
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                           xFract="0.47409314"
                           y3="4.54499"
                           yFract="0.51418372"
                           z3="4.22787"
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                           yFract="0.30789661"
                           z3="5.36874"
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                           xFract="0.47103066"
                           y3="4.35458"
                           yFract="0.49264226"
                           z3="7.00561"
                           zFract="0.84664782"/>
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                           xFract="0.31691662"
                           y3="5.96298"
                           yFract="0.67460374"
                           z3="8.14353"
                           zFract="0.98416868"/>
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                           yFract="0.67727818"
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                           zFract="0.51729847"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s14s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s6s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s14s16s21s26s28;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s24;s3;s32s34;s3;s22s24s37s40;s1s37s40s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s34s36s46s47s48s49s51s52;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69872"
                           xFract="0.98410343"
                           y3="0.21405"
                           yFract="0.0242159"
                           z3="8.21775"
                           zFract="0.99313838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6745"
                           xFract="0.1894395"
                           y3="1.47306"
                           yFract="0.1666502"
                           z3="1.40743"
                           zFract="0.1700919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60961"
                           xFract="0.97402224"
                           y3="0.05234"
                           yFract="0.00592133"
                           z3="2.61176"
                           zFract="0.3156386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54213"
                           xFract="0.17446422"
                           y3="1.37761"
                           yFract="0.15585175"
                           z3="4.10223"
                           zFract="0.49576612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03345"
                           xFract="0.00378426"
                           y3="0.1839"
                           yFract="0.02080497"
                           z3="5.58954"
                           zFract="0.67551175"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75311"
                           xFract="0.19833281"
                           y3="1.48203"
                           yFract="0.16766499"
                           z3="7.25472"
                           zFract="0.87675347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12716"
                           xFract="0.01438586"
                           y3="2.91392"
                           yFract="0.32965754"
                           z3="0.1347"
                           zFract="0.01627888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33808"
                           xFract="0.15137964"
                           y3="4.56132"
                           yFract="0.51603117"
                           z3="1.19098"
                           zFract="0.14393331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03593"
                           xFract="0.00406483"
                           y3="2.8075"
                           yFract="0.31761804"
                           z3="2.61594"
                           zFract="0.31614376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52359"
                           xFract="0.17236676"
                           y3="4.56136"
                           yFract="0.51603569"
                           z3="4.10709"
                           zFract="0.49635347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1489"
                           xFract="0.01684535"
                           y3="2.93967"
                           yFract="0.33257069"
                           z3="5.63714"
                           zFract="0.68126435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69681"
                           xFract="0.19196348"
                           y3="4.23315"
                           yFract="0.47890465"
                           z3="6.99314"
                           zFract="0.84514079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74542"
                           xFract="0.98938669"
                           y3="5.88655"
                           yFract="0.66595707"
                           z3="8.21016"
                           zFract="0.9922211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19427"
                           xFract="0.13511013"
                           y3="7.62798"
                           yFract="0.86296849"
                           z3="1.37686"
                           zFract="0.16639743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05801"
                           xFract="0.00656279"
                           y3="5.90376"
                           yFract="0.66790407"
                           z3="2.71395"
                           zFract="0.32798855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45167"
                           xFract="0.1642303"
                           y3="7.42381"
                           yFract="0.83987033"
                           z3="4.04476"
                           zFract="0.48882071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75026"
                           xFract="0.98993425"
                           y3="6.04104"
                           yFract="0.68343482"
                           z3="5.38483"
                           zFract="0.65077197"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39364"
                           xFract="0.15766525"
                           y3="7.53259"
                           yFract="0.85217683"
                           z3="6.93884"
                           zFract="0.83857848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26423"
                           xFract="0.36928881"
                           y3="8.46117"
                           yFract="0.95722893"
                           z3="0.18754"
                           zFract="0.02266474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49214"
                           xFract="0.5082047"
                           y3="1.51803"
                           yFract="0.17173774"
                           z3="1.51025"
                           zFract="0.18251799"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13184"
                           xFract="0.35431126"
                           y3="8.62272"
                           yFract="0.9755054"
                           z3="2.6503"
                           zFract="0.32029627"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44771"
                           xFract="0.50317824"
                           y3="1.3552"
                           yFract="0.15331646"
                           z3="3.89748"
                           zFract="0.4710215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91098"
                           xFract="0.32932494"
                           y3="8.78467"
                           yFract="0.99382712"
                           z3="5.57542"
                           zFract="0.67380531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20982"
                           xFract="0.47626528"
                           y3="1.52107"
                           yFract="0.17208166"
                           z3="7.02853"
                           zFract="0.84941777"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02256"
                           xFract="0.3419482"
                           y3="2.8827"
                           yFract="0.32612556"
                           z3="0.24039"
                           zFract="0.02905181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51649"
                           xFract="0.51095946"
                           y3="4.61591"
                           yFract="0.52220704"
                           z3="1.32589"
                           zFract="0.16023756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87495"
                           xFract="0.32524879"
                           y3="3.20099"
                           yFract="0.36213434"
                           z3="2.65318"
                           zFract="0.32064432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18618"
                           xFract="0.47359084"
                           y3="4.5361"
                           yFract="0.51317798"
                           z3="4.23543"
                           zFract="0.51186372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10712"
                           xFract="0.35151464"
                           y3="2.7293"
                           yFract="0.30877112"
                           z3="5.36977"
                           zFract="0.64895192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15736"
                           xFract="0.47033037"
                           y3="4.35699"
                           yFract="0.49291491"
                           z3="6.99795"
                           zFract="0.84572209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7914"
                           xFract="0.31579661"
                           y3="5.9704"
                           yFract="0.67544318"
                           z3="8.15514"
                           zFract="0.98557178"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.88712"
                           xFract="0.55288957"
                           y3="7.28896"
                           yFract="0.82461449"
                           z3="1.26603"
                           zFract="0.15300331"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89771"
                           xFract="0.32782367"
                           y3="6.00116"
                           yFract="0.67892312"
                           z3="2.5821"
                           zFract="0.3120541"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43679"
                           xFract="0.50194284"
                           y3="7.33332"
                           yFract="0.82963302"
                           z3="4.29118"
                           zFract="0.51860126"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78597"
                           xFract="0.31518231"
                           y3="5.99581"
                           yFract="0.67831787"
                           z3="5.55882"
                           zFract="0.67179915"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60603"
                           xFract="0.5210893"
                           y3="7.32974"
                           yFract="0.82922801"
                           z3="6.77408"
                           zFract="0.81866677"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85923"
                           xFract="0.6628663"
                           y3="0.08695"
                           yFract="0.00983683"
                           z3="0.0024"
                           zFract="0.00029005"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19404"
                           xFract="0.813876"
                           y3="1.62522"
                           yFract="0.18386436"
                           z3="1.35408"
                           zFract="0.16364441"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99207"
                           xFract="0.67789475"
                           y3="8.71064"
                           yFract="0.98545196"
                           z3="2.72003"
                           zFract="0.32872333"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18805"
                           xFract="0.81319834"
                           y3="1.41429"
                           yFract="0.16000143"
                           z3="4.26045"
                           zFract="0.51488746"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73165"
                           xFract="0.64843292"
                           y3="0.10687"
                           yFract="0.01209041"
                           z3="5.68442"
                           zFract="0.68697827"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39421"
                           xFract="0.83652163"
                           y3="1.68744"
                           yFract="0.19090343"
                           z3="6.91845"
                           zFract="0.83611429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78397"
                           xFract="0.65435199"
                           y3="3.08529"
                           yFract="0.34904497"
                           z3="8.14177"
                           zFract="0.98395598"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37069"
                           xFract="0.83386076"
                           y3="4.19528"
                           yFract="0.47462034"
                           z3="1.46351"
                           zFract="0.17686933"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79642"
                           xFract="0.65576048"
                           y3="3.08959"
                           yFract="0.34953144"
                           z3="2.86317"
                           zFract="0.34602221"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57138"
                           xFract="0.85656522"
                           y3="4.25621"
                           yFract="0.48151347"
                           z3="4.06741"
                           zFract="0.49155803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81539"
                           xFract="0.65790659"
                           y3="3.09465"
                           yFract="0.35010389"
                           z3="5.32186"
                           zFract="0.64316186"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4206"
                           xFract="0.83950718"
                           y3="4.31004"
                           yFract="0.48760337"
                           z3="6.84421"
                           zFract="0.82714218"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93025"
                           xFract="0.67090093"
                           y3="5.60343"
                           yFract="0.63392714"
                           z3="8.13704"
                           zFract="0.98338435"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23486"
                           xFract="0.81849405"
                           y3="7.26742"
                           yFract="0.82217762"
                           z3="1.27745"
                           zFract="0.15438345"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97847"
                           xFract="0.67635616"
                           y3="5.83175"
                           yFract="0.65975743"
                           z3="2.94379"
                           zFract="0.35576536"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34261"
                           xFract="0.83068402"
                           y3="7.44026"
                           yFract="0.84173136"
                           z3="4.36441"
                           zFract="0.52745132"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90088"
                           xFract="0.66757825"
                           y3="5.46115"
                           yFract="0.61783072"
                           z3="5.50632"
                           zFract="0.66545438"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23326"
                           xFract="0.81831304"
                           y3="7.25332"
                           yFract="0.82058246"
                           z3="6.84742"
                           zFract="0.82753011"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s14s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s4s8s10s20s25s26;s10s27;s4s6s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s14s16s21s26s28;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3;s22s24s40;s1s40s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s34s36s46s47s48s49s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.350">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69359"
                           xFract="0.98352306"
                           y3="0.19995"
                           yFract="0.02262074"
                           z3="8.20581"
                           zFract="0.99169539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67102"
                           xFract="0.1890458"
                           y3="1.46842"
                           yFract="0.16612526"
                           z3="1.40483"
                           zFract="0.16977769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62129"
                           xFract="0.97534362"
                           y3="0.06072"
                           yFract="0.00686937"
                           z3="2.62694"
                           zFract="0.31747314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55602"
                           xFract="0.17603563"
                           y3="1.37371"
                           yFract="0.15541053"
                           z3="4.10773"
                           zFract="0.49643081"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0241"
                           xFract="0.00272648"
                           y3="0.18745"
                           yFract="0.02120659"
                           z3="5.58238"
                           zFract="0.67464644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75365"
                           xFract="0.1983939"
                           y3="1.4896"
                           yFract="0.1685214"
                           z3="7.24691"
                           zFract="0.87580961"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12279"
                           xFract="0.01389148"
                           y3="2.92904"
                           yFract="0.3313681"
                           z3="0.13857"
                           zFract="0.01674658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34001"
                           xFract="0.15159799"
                           y3="4.55475"
                           yFract="0.51528789"
                           z3="1.19229"
                           zFract="0.14409163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03197"
                           xFract="0.00361683"
                           y3="2.82177"
                           yFract="0.31923243"
                           z3="2.61503"
                           zFract="0.31603379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51801"
                           xFract="0.17173548"
                           y3="4.55087"
                           yFract="0.51484894"
                           z3="4.12179"
                           zFract="0.49813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14849"
                           xFract="0.01679897"
                           y3="2.95325"
                           yFract="0.33410702"
                           z3="5.63087"
                           zFract="0.6805066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68363"
                           xFract="0.1904724"
                           y3="4.22917"
                           yFract="0.47845438"
                           z3="6.97429"
                           zFract="0.84286271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75067"
                           xFract="0.98998064"
                           y3="5.88657"
                           yFract="0.66595933"
                           z3="8.19795"
                           zFract="0.99074549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19566"
                           xFract="0.13526738"
                           y3="7.6414"
                           yFract="0.86448672"
                           z3="1.36328"
                           zFract="0.16475625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06939"
                           xFract="0.00785023"
                           y3="5.90256"
                           yFract="0.66776831"
                           z3="2.7137"
                           zFract="0.32795834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44713"
                           xFract="0.16371668"
                           y3="7.42284"
                           yFract="0.8397606"
                           z3="4.05498"
                           zFract="0.49005583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75451"
                           xFract="0.99041506"
                           y3="6.03532"
                           yFract="0.68278771"
                           z3="5.37886"
                           zFract="0.65005048"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38036"
                           xFract="0.15616286"
                           y3="7.53413"
                           yFract="0.85235106"
                           z3="6.92374"
                           zFract="0.8367536"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25588"
                           xFract="0.36834416"
                           y3="8.45593"
                           yFract="0.95663612"
                           z3="0.17178"
                           zFract="0.0207601"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4874"
                           xFract="0.50766845"
                           y3="1.50787"
                           yFract="0.17058832"
                           z3="1.51257"
                           zFract="0.18279837"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12182"
                           xFract="0.35317768"
                           y3="8.62769"
                           yFract="0.97606766"
                           z3="2.65604"
                           zFract="0.32098996"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43987"
                           xFract="0.50229129"
                           y3="1.36415"
                           yFract="0.15432899"
                           z3="3.90853"
                           zFract="0.47235693"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89948"
                           xFract="0.32802392"
                           y3="8.78719"
                           yFract="0.99411222"
                           z3="5.57053"
                           zFract="0.67321434"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24221"
                           xFract="0.47992962"
                           y3="1.52791"
                           yFract="0.17285549"
                           z3="7.02427"
                           zFract="0.84890294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02626"
                           xFract="0.34236679"
                           y3="2.87445"
                           yFract="0.32519222"
                           z3="0.2413"
                           zFract="0.02916179"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50901"
                           xFract="0.51011324"
                           y3="4.60863"
                           yFract="0.52138344"
                           z3="1.33293"
                           zFract="0.16108837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87927"
                           xFract="0.32573752"
                           y3="3.19586"
                           yFract="0.36155397"
                           z3="2.63596"
                           zFract="0.31856324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18133"
                           xFract="0.47304215"
                           y3="4.52739"
                           yFract="0.5121926"
                           z3="4.24194"
                           zFract="0.51265047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0935"
                           xFract="0.34997378"
                           y3="2.73775"
                           yFract="0.30972708"
                           z3="5.37076"
                           zFract="0.64907157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15139"
                           xFract="0.46965498"
                           y3="4.35974"
                           yFract="0.49322602"
                           z3="6.9888"
                           zFract="0.84461629"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78216"
                           xFract="0.31475127"
                           y3="5.97905"
                           yFract="0.67642177"
                           z3="8.16792"
                           zFract="0.98711628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.89788"
                           xFract="0.55410687"
                           y3="7.28565"
                           yFract="0.82424002"
                           z3="1.26981"
                           zFract="0.15346014"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91513"
                           xFract="0.32979443"
                           y3="6.01629"
                           yFract="0.68063481"
                           z3="2.58589"
                           zFract="0.31251214"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44054"
                           xFract="0.50236709"
                           y3="7.32289"
                           yFract="0.82845306"
                           z3="4.30141"
                           zFract="0.51983759"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7940"
                           xFract="0.31609076"
                           y3="5.98378"
                           yFract="0.67695689"
                           z3="5.55425"
                           zFract="0.67124685"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60037"
                           xFract="0.52044897"
                           y3="7.31468"
                           yFract="0.82752424"
                           z3="6.78537"
                           zFract="0.82003119"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84667"
                           xFract="0.66144536"
                           y3="0.08066"
                           yFract="0.00912523"
                           z3="0.00899"
                           zFract="0.00108647"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19118"
                           xFract="0.81355244"
                           y3="1.62719"
                           yFract="0.18408723"
                           z3="1.36599"
                           zFract="0.16508376"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99534"
                           xFract="0.67826469"
                           y3="8.70152"
                           yFract="0.9844202"
                           z3="2.72451"
                           zFract="0.32926476"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19671"
                           xFract="0.81417806"
                           y3="1.40725"
                           yFract="0.15920498"
                           z3="4.2568"
                           zFract="0.51444634"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74197"
                           xFract="0.64960044"
                           y3="0.12033"
                           yFract="0.01361317"
                           z3="5.6903"
                           zFract="0.68768888"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38515"
                           xFract="0.83549665"
                           y3="1.70258"
                           yFract="0.19261625"
                           z3="6.92497"
                           zFract="0.83690225"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79107"
                           xFract="0.65515522"
                           y3="3.08011"
                           yFract="0.34845895"
                           z3="8.14187"
                           zFract="0.98396806"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36481"
                           xFract="0.83319555"
                           y3="4.20515"
                           yFract="0.47573695"
                           z3="1.47232"
                           zFract="0.17793404"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80035"
                           xFract="0.65620509"
                           y3="3.10009"
                           yFract="0.35071932"
                           z3="2.8732"
                           zFract="0.34723436"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58274"
                           xFract="0.8578504"
                           y3="4.2591"
                           yFract="0.48184042"
                           z3="4.05115"
                           zFract="0.48959296"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82012"
                           xFract="0.65844171"
                           y3="3.1015"
                           yFract="0.35087884"
                           z3="5.33322"
                           zFract="0.64453475"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42957"
                           xFract="0.84052198"
                           y3="4.30806"
                           yFract="0.48737936"
                           z3="6.84313"
                           zFract="0.82701165"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92137"
                           xFract="0.66989632"
                           y3="5.59931"
                           yFract="0.63346103"
                           z3="8.13621"
                           zFract="0.98328404"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24432"
                           xFract="0.81956428"
                           y3="7.26179"
                           yFract="0.82154069"
                           z3="1.27413"
                           zFract="0.15398222"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96119"
                           xFract="0.67440124"
                           y3="5.82602"
                           yFract="0.65910919"
                           z3="2.95515"
                           zFract="0.35713825"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35797"
                           xFract="0.83242173"
                           y3="7.44407"
                           yFract="0.84216239"
                           z3="4.36725"
                           zFract="0.52779454"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89776"
                           xFract="0.66722527"
                           y3="5.44891"
                           yFract="0.61644598"
                           z3="5.4860"
                           zFract="0.66299865"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23158"
                           xFract="0.81812297"
                           y3="7.24764"
                           yFract="0.81993987"
                           z3="6.84428"
                           zFract="0.82715064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s14s16s21s26s28;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3;s22s24s40;s1s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s34s36s46s47s48s49s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.351">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68814"
                           xFract="0.98290649"
                           y3="0.18526"
                           yFract="0.02095883"
                           z3="8.19407"
                           zFract="0.99027658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66674"
                           xFract="0.1885616"
                           y3="1.46171"
                           yFract="0.16536615"
                           z3="1.40331"
                           zFract="0.16959399"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63278"
                           xFract="0.97664351"
                           y3="0.06993"
                           yFract="0.00791132"
                           z3="2.64354"
                           zFract="0.3194793"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56986"
                           xFract="0.17760137"
                           y3="1.36988"
                           yFract="0.15497724"
                           z3="4.11229"
                           zFract="0.4969819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01463"
                           xFract="0.00165512"
                           y3="0.19092"
                           yFract="0.02159916"
                           z3="5.57532"
                           zFract="0.67379322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75316"
                           xFract="0.19833846"
                           y3="1.49611"
                           yFract="0.16925789"
                           z3="7.23699"
                           zFract="0.87461075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11758"
                           xFract="0.01330206"
                           y3="2.94356"
                           yFract="0.33301078"
                           z3="0.14126"
                           zFract="0.01707167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34317"
                           xFract="0.15195548"
                           y3="4.54795"
                           yFract="0.51451859"
                           z3="1.19509"
                           zFract="0.14443001"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02912"
                           xFract="0.0032944"
                           y3="2.83576"
                           yFract="0.32081515"
                           z3="2.61557"
                           zFract="0.31609905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51194"
                           xFract="0.17104877"
                           y3="4.53941"
                           yFract="0.51355245"
                           z3="4.13685"
                           zFract="0.49995005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14872"
                           xFract="0.01682499"
                           y3="2.96616"
                           yFract="0.33556756"
                           z3="5.62357"
                           zFract="0.67962437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66942"
                           xFract="0.18886479"
                           y3="4.2254"
                           yFract="0.47802787"
                           z3="6.95438"
                           zFract="0.84045653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75607"
                           xFract="0.99059155"
                           y3="5.88676"
                           yFract="0.66598082"
                           z3="8.18519"
                           zFract="0.98920341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19831"
                           xFract="0.13556718"
                           y3="7.65361"
                           yFract="0.86586806"
                           z3="1.34873"
                           zFract="0.16299784"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07987"
                           xFract="0.00903585"
                           y3="5.90178"
                           yFract="0.66768007"
                           z3="2.71345"
                           zFract="0.32792812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44228"
                           xFract="0.16316799"
                           y3="7.42252"
                           yFract="0.83972439"
                           z3="4.06531"
                           zFract="0.49130423"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76033"
                           xFract="0.99107349"
                           y3="6.02779"
                           yFract="0.68193583"
                           z3="5.37423"
                           zFract="0.64949093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36646"
                           xFract="0.15459033"
                           y3="7.53535"
                           yFract="0.85248908"
                           z3="6.90881"
                           zFract="0.83494927"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2461"
                           xFract="0.36723772"
                           y3="8.45206"
                           yFract="0.95619829"
                           z3="0.15512"
                           zFract="0.01874669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48281"
                           xFract="0.50714918"
                           y3="1.49744"
                           yFract="0.16940835"
                           z3="1.51428"
                           zFract="0.18300503"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11132"
                           xFract="0.3519898"
                           y3="8.63254"
                           yFract="0.97661635"
                           z3="2.66199"
                           zFract="0.32170904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43181"
                           xFract="0.50137945"
                           y3="1.37324"
                           yFract="0.15535736"
                           z3="3.92087"
                           zFract="0.47384825"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88844"
                           xFract="0.32677494"
                           y3="8.79014"
                           yFract="0.99444595"
                           z3="5.56545"
                           zFract="0.67260041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.27603"
                           xFract="0.48375575"
                           y3="1.53413"
                           yFract="0.17355917"
                           z3="7.01979"
                           zFract="0.84836152"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03079"
                           xFract="0.34287928"
                           y3="2.86834"
                           yFract="0.32450099"
                           z3="0.24231"
                           zFract="0.02928385"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50035"
                           xFract="0.50913351"
                           y3="4.60075"
                           yFract="0.52049196"
                           z3="1.34095"
                           zFract="0.16205761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88392"
                           xFract="0.32626358"
                           y3="3.19018"
                           yFract="0.36091138"
                           z3="2.61937"
                           zFract="0.31655829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17598"
                           xFract="0.47243689"
                           y3="4.51879"
                           yFract="0.51121967"
                           z3="4.24723"
                           zFract="0.51328978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07857"
                           xFract="0.34828472"
                           y3="2.74681"
                           yFract="0.31075206"
                           z3="5.37187"
                           zFract="0.64920571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14565"
                           xFract="0.4690056"
                           y3="4.36279"
                           yFract="0.49357108"
                           z3="6.97834"
                           zFract="0.84335217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77353"
                           xFract="0.31377494"
                           y3="5.98874"
                           yFract="0.67751802"
                           z3="8.18171"
                           zFract="0.98878284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.90662"
                           xFract="0.55509564"
                           y3="7.28005"
                           yFract="0.82360648"
                           z3="1.27447"
                           zFract="0.15402331"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93278"
                           xFract="0.33179121"
                           y3="6.03192"
                           yFract="0.68240306"
                           z3="2.58967"
                           zFract="0.31296896"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4448"
                           xFract="0.50284903"
                           y3="7.31207"
                           yFract="0.82722897"
                           z3="4.31112"
                           zFract="0.52101107"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80213"
                           xFract="0.31701052"
                           y3="5.97208"
                           yFract="0.67563324"
                           z3="5.5503"
                           zFract="0.67076949"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59404"
                           xFract="0.51973285"
                           y3="7.29793"
                           yFract="0.82562928"
                           z3="6.79755"
                           zFract="0.82150318"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83494"
                           xFract="0.66011832"
                           y3="0.07523"
                           yFract="0.00851092"
                           z3="0.01453"
                           zFract="0.00175599"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18792"
                           xFract="0.81318363"
                           y3="1.62902"
                           yFract="0.18429426"
                           z3="1.37794"
                           zFract="0.16652795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99866"
                           xFract="0.67864029"
                           y3="8.69299"
                           yFract="0.98345518"
                           z3="2.72993"
                           zFract="0.32991978"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20621"
                           xFract="0.81525282"
                           y3="1.40078"
                           yFract="0.15847302"
                           z3="4.25248"
                           zFract="0.51392426"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7532"
                           xFract="0.65087092"
                           y3="0.13474"
                           yFract="0.0152434"
                           z3="5.69558"
                           zFract="0.68832698"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37504"
                           xFract="0.83435289"
                           y3="1.71768"
                           yFract="0.19432454"
                           z3="6.93108"
                           zFract="0.83764066"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79824"
                           xFract="0.65596638"
                           y3="3.07408"
                           yFract="0.34777676"
                           z3="8.14266"
                           zFract="0.98406354"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35867"
                           xFract="0.83250092"
                           y3="4.21685"
                           yFract="0.4770606"
                           z3="1.48045"
                           zFract="0.17891658"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80387"
                           xFract="0.65660331"
                           y3="3.11057"
                           yFract="0.35190495"
                           z3="2.88319"
                           zFract="0.34844168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59457"
                           xFract="0.85918875"
                           y3="4.26237"
                           yFract="0.48221036"
                           z3="4.03519"
                           zFract="0.48766415"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82436"
                           xFract="0.65892139"
                           y3="3.10688"
                           yFract="0.35148749"
                           z3="5.34595"
                           zFract="0.64607321"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43984"
                           xFract="0.84168384"
                           y3="4.30583"
                           yFract="0.48712708"
                           z3="6.8421"
                           zFract="0.82688718"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91333"
                           xFract="0.66898674"
                           y3="5.59623"
                           yFract="0.63311259"
                           z3="8.13494"
                           zFract="0.98313055"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25544"
                           xFract="0.8208223"
                           y3="7.25583"
                           yFract="0.82086642"
                           z3="1.27063"
                           zFract="0.15355924"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9440"
                           xFract="0.6724565"
                           y3="5.82021"
                           yFract="0.65845189"
                           z3="2.96658"
                           zFract="0.3585196"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37236"
                           xFract="0.83404969"
                           y3="7.44882"
                           yFract="0.84269977"
                           z3="4.3688"
                           zFract="0.52798186"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89497"
                           xFract="0.66690964"
                           y3="5.43901"
                           yFract="0.61532598"
                           z3="5.46572"
                           zFract="0.66054775"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22985"
                           xFract="0.81792726"
                           y3="7.24272"
                           yFract="0.81938326"
                           z3="6.84141"
                           zFract="0.82680379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s14s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3;s22s24s40;s1s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s34s36s46s47s48s49s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.352">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68227"
                           xFract="0.98224241"
                           y3="0.17018"
                           yFract="0.0192528"
                           z3="8.18253"
                           zFract="0.98888194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66161"
                           xFract="0.18798123"
                           y3="1.45303"
                           yFract="0.16438416"
                           z3="1.40281"
                           zFract="0.16953356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64407"
                           xFract="0.97792077"
                           y3="0.07988"
                           yFract="0.00903698"
                           z3="2.66139"
                           zFract="0.32163652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58349"
                           xFract="0.17914336"
                           y3="1.36621"
                           yFract="0.15456204"
                           z3="4.11582"
                           zFract="0.49740851"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00511"
                           xFract="0.0005781"
                           y3="0.19437"
                           yFract="0.02198946"
                           z3="5.56844"
                           zFract="0.67296176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75162"
                           xFract="0.19816424"
                           y3="1.50154"
                           yFract="0.1698722"
                           z3="7.22505"
                           zFract="0.87316777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11152"
                           xFract="0.01261648"
                           y3="2.95732"
                           yFract="0.33456747"
                           z3="0.14273"
                           zFract="0.01724933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3476"
                           xFract="0.15245666"
                           y3="4.54105"
                           yFract="0.51373798"
                           z3="1.19933"
                           zFract="0.14494243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02753"
                           xFract="0.00311452"
                           y3="2.84929"
                           yFract="0.32234582"
                           z3="2.61751"
                           zFract="0.3163335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50552"
                           xFract="0.17032246"
                           y3="4.52702"
                           yFract="0.51215074"
                           z3="4.15207"
                           zFract="0.50178943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14951"
                           xFract="0.01691436"
                           y3="2.97815"
                           yFract="0.33692401"
                           z3="5.61522"
                           zFract="0.67861525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6544"
                           xFract="0.18716555"
                           y3="4.22199"
                           yFract="0.47764209"
                           z3="6.93372"
                           zFract="0.83795971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76171"
                           xFract="0.99122961"
                           y3="5.88708"
                           yFract="0.66601703"
                           z3="8.17199"
                           zFract="0.98760815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20213"
                           xFract="0.13599935"
                           y3="7.66455"
                           yFract="0.86710573"
                           z3="1.33337"
                           zFract="0.16114154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0895"
                           xFract="0.01012531"
                           y3="5.90148"
                           yFract="0.66764613"
                           z3="2.71315"
                           zFract="0.32789187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43717"
                           xFract="0.16258989"
                           y3="7.42282"
                           yFract="0.83975833"
                           z3="4.07569"
                           zFract="0.49255869"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76764"
                           xFract="0.99190049"
                           y3="6.01845"
                           yFract="0.68087917"
                           z3="5.3710"
                           zFract="0.64910057"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35204"
                           xFract="0.15295896"
                           y3="7.53615"
                           yFract="0.85257958"
                           z3="6.89406"
                           zFract="0.83316669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23504"
                           xFract="0.36598649"
                           y3="8.44961"
                           yFract="0.95592112"
                           z3="0.13773"
                           zFract="0.01664506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47843"
                           xFract="0.50665366"
                           y3="1.48677"
                           yFract="0.16820124"
                           z3="1.51547"
                           zFract="0.18314884"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10044"
                           xFract="0.35075892"
                           y3="8.63724"
                           yFract="0.97714808"
                           z3="2.66812"
                           zFract="0.32244986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42362"
                           xFract="0.5004529"
                           y3="1.38242"
                           yFract="0.15639591"
                           z3="3.93438"
                           zFract="0.47548097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87809"
                           xFract="0.32560402"
                           y3="8.79348"
                           yFract="0.99482382"
                           z3="5.5603"
                           zFract="0.67197801"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31085"
                           xFract="0.487695"
                           y3="1.53981"
                           yFract="0.17420176"
                           z3="7.01502"
                           zFract="0.84778505"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0361"
                           xFract="0.34348001"
                           y3="2.86437"
                           yFract="0.32405185"
                           z3="0.24321"
                           zFract="0.02939262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49062"
                           xFract="0.50803274"
                           y3="4.59233"
                           yFract="0.51953939"
                           z3="1.3498"
                           zFract="0.16312716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88882"
                           xFract="0.32681793"
                           y3="3.18399"
                           yFract="0.3602111"
                           z3="2.60368"
                           zFract="0.31466211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17008"
                           xFract="0.47176941"
                           y3="4.51025"
                           yFract="0.51025352"
                           z3="4.25117"
                           zFract="0.51376594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06242"
                           xFract="0.34645764"
                           y3="2.75636"
                           yFract="0.31183247"
                           z3="5.37322"
                           zFract="0.64936887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14017"
                           xFract="0.46838564"
                           y3="4.36611"
                           yFract="0.49394668"
                           z3="6.96675"
                           zFract="0.84195148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76546"
                           xFract="0.31286197"
                           y3="5.99929"
                           yFract="0.67871156"
                           z3="8.19632"
                           zFract="0.9905485"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.91311"
                           xFract="0.55582987"
                           y3="7.27219"
                           yFract="0.82271726"
                           z3="1.27998"
                           zFract="0.15468921"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95051"
                           xFract="0.33379704"
                           y3="6.04795"
                           yFract="0.68421657"
                           z3="2.59346"
                           zFract="0.31342699"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44955"
                           xFract="0.50338641"
                           y3="7.30107"
                           yFract="0.82598452"
                           z3="4.3203"
                           zFract="0.5221205"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81021"
                           xFract="0.31792463"
                           y3="5.96086"
                           yFract="0.6743639"
                           z3="5.54704"
                           zFract="0.6703755"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5872"
                           xFract="0.51895903"
                           y3="7.27971"
                           yFract="0.82356802"
                           z3="6.81037"
                           zFract="0.82305252"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82419"
                           xFract="0.65890215"
                           y3="0.07072"
                           yFract="0.00800069"
                           z3="0.01899"
                           zFract="0.002295"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1843"
                           xFract="0.81277409"
                           y3="1.63065"
                           yFract="0.18447867"
                           z3="1.38988"
                           zFract="0.16797094"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00199"
                           xFract="0.67901702"
                           y3="8.68513"
                           yFract="0.98256597"
                           z3="2.73633"
                           zFract="0.33069324"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2164"
                           xFract="0.81640563"
                           y3="1.39504"
                           yFract="0.15782364"
                           z3="4.24747"
                           zFract="0.51331879"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76519"
                           xFract="0.65222737"
                           y3="0.14974"
                           yFract="0.01694038"
                           z3="5.70031"
                           zFract="0.68889862"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36408"
                           xFract="0.83311296"
                           y3="1.73256"
                           yFract="0.19600795"
                           z3="6.93675"
                           zFract="0.8383259"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80538"
                           xFract="0.65677414"
                           y3="3.06744"
                           yFract="0.34702557"
                           z3="8.14422"
                           zFract="0.98425207"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35227"
                           xFract="0.83177687"
                           y3="4.23038"
                           yFract="0.47859127"
                           z3="1.48775"
                           zFract="0.1797988"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80686"
                           xFract="0.65694158"
                           y3="3.12087"
                           yFract="0.35307021"
                           z3="2.89309"
                           zFract="0.34963813"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60674"
                           xFract="0.86056557"
                           y3="4.26605"
                           yFract="0.48262669"
                           z3="4.01972"
                           zFract="0.48579455"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82816"
                           xFract="0.65935129"
                           y3="3.11062"
                           yFract="0.3519106"
                           z3="5.35991"
                           zFract="0.64776031"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45123"
                           xFract="0.84297241"
                           y3="4.30353"
                           yFract="0.48686688"
                           z3="6.84113"
                           zFract="0.82676995"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90616"
                           xFract="0.66817558"
                           y3="5.59408"
                           yFract="0.63286935"
                           z3="8.13322"
                           zFract="0.98292269"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.26815"
                           xFract="0.82226021"
                           y3="7.24956"
                           yFract="0.82015709"
                           z3="1.2670"
                           zFract="0.15312054"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92702"
                           xFract="0.67053552"
                           y3="5.81438"
                           yFract="0.65779233"
                           z3="2.97798"
                           zFract="0.35989732"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38567"
                           xFract="0.83555548"
                           y3="7.45446"
                           yFract="0.84333783"
                           z3="4.36902"
                           zFract="0.52800845"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8927"
                           xFract="0.66665283"
                           y3="5.4316"
                           yFract="0.61448767"
                           z3="5.44572"
                           zFract="0.6581307"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22803"
                           xFract="0.81772136"
                           y3="7.23854"
                           yFract="0.81891037"
                           z3="6.83877"
                           zFract="0.82648474"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3;s22s24s40;s1s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s46s50;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.353">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67592"
                           xFract="0.98152402"
                           y3="0.15492"
                           yFract="0.01752641"
                           z3="8.1712"
                           zFract="0.98751268"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65561"
                           xFract="0.18730244"
                           y3="1.4425"
                           yFract="0.16319288"
                           z3="1.40321"
                           zFract="0.16958191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6552"
                           xFract="0.97917993"
                           y3="0.09043"
                           yFract="0.01023053"
                           z3="2.68029"
                           zFract="0.32392064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59675"
                           xFract="0.18064349"
                           y3="1.36278"
                           yFract="0.154174"
                           z3="4.11822"
                           zFract="0.49769856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83485"
                           xFract="0.99950409"
                           y3="0.19785"
                           yFract="0.02238316"
                           z3="5.56183"
                           zFract="0.67216292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74905"
                           xFract="0.19787349"
                           y3="1.50592"
                           yFract="0.17036771"
                           z3="7.21123"
                           zFract="0.87149758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10461"
                           xFract="0.01183474"
                           y3="2.97013"
                           yFract="0.33601669"
                           z3="0.14298"
                           zFract="0.01727954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35332"
                           xFract="0.15310377"
                           y3="4.5342"
                           yFract="0.51296303"
                           z3="1.20496"
                           zFract="0.14562283"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02732"
                           xFract="0.00309077"
                           y3="2.86216"
                           yFract="0.32380183"
                           z3="2.62076"
                           zFract="0.31672627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49888"
                           xFract="0.16957126"
                           y3="4.51375"
                           yFract="0.51064948"
                           z3="4.1672"
                           zFract="0.50361793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15074"
                           xFract="0.01705351"
                           y3="2.98895"
                           yFract="0.33814584"
                           z3="5.60579"
                           zFract="0.67747561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63879"
                           xFract="0.18539956"
                           y3="4.2191"
                           yFract="0.47731514"
                           z3="6.91264"
                           zFract="0.83541214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76764"
                           xFract="0.99190049"
                           y3="5.88747"
                           yFract="0.66606115"
                           z3="8.15846"
                           zFract="0.98597301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20699"
                           xFract="0.13654917"
                           y3="7.67413"
                           yFract="0.86818953"
                           z3="1.31739"
                           zFract="0.15921032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09833"
                           xFract="0.01112427"
                           y3="5.9017"
                           yFract="0.66767101"
                           z3="2.71276"
                           zFract="0.32784473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43185"
                           xFract="0.16198803"
                           y3="7.42372"
                           yFract="0.83986015"
                           z3="4.08605"
                           zFract="0.49381072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77633"
                           xFract="0.9928836"
                           y3="6.00734"
                           yFract="0.67962228"
                           z3="5.36924"
                           zFract="0.64888787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33725"
                           xFract="0.15128574"
                           y3="7.53646"
                           yFract="0.85261465"
                           z3="6.87951"
                           zFract="0.83140828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2229"
                           xFract="0.36461306"
                           y3="8.44864"
                           yFract="0.95581138"
                           z3="0.11978"
                           zFract="0.01447575"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47434"
                           xFract="0.50619095"
                           y3="1.47591"
                           yFract="0.16697262"
                           z3="1.51621"
                           zFract="0.18323828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08929"
                           xFract="0.3494975"
                           y3="8.64172"
                           yFract="0.97765491"
                           z3="2.67443"
                           zFract="0.32321245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41538"
                           xFract="0.49952069"
                           y3="1.39164"
                           yFract="0.15743899"
                           z3="3.94893"
                           zFract="0.47723938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86863"
                           xFract="0.3245338"
                           y3="8.79713"
                           yFract="0.99523675"
                           z3="5.55522"
                           zFract="0.67136408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34623"
                           xFract="0.49169761"
                           y3="1.54503"
                           yFract="0.17479231"
                           z3="7.00989"
                           zFract="0.84716507"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04214"
                           xFract="0.34416333"
                           y3="2.86248"
                           yFract="0.32383803"
                           z3="0.24379"
                           zFract="0.02946271"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47996"
                           xFract="0.50682675"
                           y3="4.58346"
                           yFract="0.51853591"
                           z3="1.35929"
                           zFract="0.16427405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89387"
                           xFract="0.32738925"
                           y3="3.17732"
                           yFract="0.35945651"
                           z3="2.58915"
                           zFract="0.31290612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16361"
                           xFract="0.47103745"
                           y3="4.50169"
                           yFract="0.50928511"
                           z3="4.25362"
                           zFract="0.51406203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04518"
                           xFract="0.34450725"
                           y3="2.76627"
                           yFract="0.31295361"
                           z3="5.37496"
                           zFract="0.64957915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13496"
                           xFract="0.46779622"
                           y3="4.36965"
                           yFract="0.49434716"
                           z3="6.95426"
                           zFract="0.84044203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75795"
                           xFract="0.31201235"
                           y3="6.01051"
                           yFract="0.67998091"
                           z3="8.21157"
                           zFract="0.99239151"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.91721"
                           xFract="0.55629371"
                           y3="7.26219"
                           yFract="0.82158594"
                           z3="1.28626"
                           zFract="0.15544817"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96817"
                           xFract="0.33579495"
                           y3="6.06427"
                           yFract="0.68606288"
                           z3="2.59732"
                           zFract="0.31389348"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45475"
                           xFract="0.50397469"
                           y3="7.29008"
                           yFract="0.82474119"
                           z3="4.3290"
                           zFract="0.52317192"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81813"
                           xFract="0.31882063"
                           y3="5.95025"
                           yFract="0.67316357"
                           z3="5.54454"
                           zFract="0.67007337"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58001"
                           xFract="0.51814561"
                           y3="7.26028"
                           yFract="0.82136986"
                           z3="6.82359"
                           zFract="0.82465019"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81459"
                           xFract="0.65781609"
                           y3="0.06712"
                           yFract="0.00759342"
                           z3="0.02237"
                           zFract="0.00270348"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18039"
                           xFract="0.81233175"
                           y3="1.63202"
                           yFract="0.18463366"
                           z3="1.40175"
                           zFract="0.16940546"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00532"
                           xFract="0.67939375"
                           y3="8.67798"
                           yFract="0.98175707"
                           z3="2.74369"
                           zFract="0.33158271"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22713"
                           xFract="0.81761954"
                           y3="1.39021"
                           yFract="0.15727721"
                           z3="4.24178"
                           zFract="0.51263113"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77782"
                           xFract="0.65365622"
                           y3="0.16497"
                           yFract="0.01866338"
                           z3="5.7045"
                           zFract="0.68940499"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3525"
                           xFract="0.83180289"
                           y3="1.74707"
                           yFract="0.19764949"
                           z3="6.94191"
                           zFract="0.8389495"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81235"
                           xFract="0.65756267"
                           y3="3.06046"
                           yFract="0.3462359"
                           z3="8.14667"
                           zFract="0.98454816"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34562"
                           xFract="0.83102455"
                           y3="4.24572"
                           yFract="0.48032672"
                           z3="1.49414"
                           zFract="0.18057105"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80923"
                           xFract="0.6572097"
                           y3="3.13083"
                           yFract="0.354197"
                           z3="2.90288"
                           zFract="0.35082128"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61909"
                           xFract="0.86196275"
                           y3="4.2702"
                           yFract="0.48309619"
                           z3="4.00494"
                           zFract="0.48400835"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83157"
                           xFract="0.65973707"
                           y3="3.1126"
                           yFract="0.35213461"
                           z3="5.37498"
                           zFract="0.64958157"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46352"
                           xFract="0.84436281"
                           y3="4.30131"
                           yFract="0.48661572"
                           z3="6.84023"
                           zFract="0.82666118"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8999"
                           xFract="0.66746738"
                           y3="5.59277"
                           yFract="0.63272115"
                           z3="8.13106"
                           zFract="0.98266165"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28233"
                           xFract="0.82386442"
                           y3="7.24306"
                           yFract="0.81942173"
                           z3="1.26333"
                           zFract="0.15267701"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.91037"
                           xFract="0.66865187"
                           y3="5.80861"
                           yFract="0.65713956"
                           z3="2.9892"
                           zFract="0.36125329"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39785"
                           xFract="0.83693343"
                           y3="7.46088"
                           yFract="0.84406414"
                           z3="4.3679"
                           zFract="0.52787309"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89111"
                           xFract="0.66647295"
                           y3="5.42679"
                           yFract="0.61394351"
                           z3="5.42628"
                           zFract="0.65578132"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22608"
                           xFract="0.81750075"
                           y3="7.23507"
                           yFract="0.8185178"
                           z3="6.83634"
                           zFract="0.82619106"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s29;s12s18s30;s19s21;s8s10s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46s50;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.354">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66902"
                           xFract="0.98074341"
                           y3="0.1397"
                           yFract="0.01580454"
                           z3="8.1601"
                           zFract="0.98617121"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64873"
                           xFract="0.18652409"
                           y3="1.4303"
                           yFract="0.16181267"
                           z3="1.40436"
                           zFract="0.16972089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6662"
                           xFract="0.98042438"
                           y3="0.10143"
                           yFract="0.01147498"
                           z3="2.70001"
                           zFract="0.32630386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60949"
                           xFract="0.18208479"
                           y3="1.35967"
                           yFract="0.15382216"
                           z3="4.11941"
                           zFract="0.49784237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82546"
                           xFract="0.99844178"
                           y3="0.20144"
                           yFract="0.02278931"
                           z3="5.5556"
                           zFract="0.67141001"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74547"
                           xFract="0.19746848"
                           y3="1.5093"
                           yFract="0.1707501"
                           z3="7.19572"
                           zFract="0.86962316"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09688"
                           xFract="0.01096023"
                           y3="2.98187"
                           yFract="0.33734486"
                           z3="0.14205"
                           zFract="0.01716715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36033"
                           xFract="0.15389683"
                           y3="4.52751"
                           yFract="0.51220618"
                           z3="1.2119"
                           zFract="0.14646155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02858"
                           xFract="0.00323331"
                           y3="2.87421"
                           yFract="0.32516507"
                           z3="2.62519"
                           zFract="0.31726165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49218"
                           xFract="0.16881328"
                           y3="4.4997"
                           yFract="0.50905998"
                           z3="4.1820"
                           zFract="0.50540655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15225"
                           xFract="0.01722434"
                           y3="2.9983"
                           yFract="0.33920362"
                           z3="5.59526"
                           zFract="0.67620303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62284"
                           xFract="0.1835951"
                           y3="4.21692"
                           yFract="0.47706851"
                           z3="6.89149"
                           zFract="0.8328561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77393"
                           xFract="0.99261209"
                           y3="5.88787"
                           yFract="0.6661064"
                           z3="8.14476"
                           zFract="0.98431733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21276"
                           xFract="0.13720194"
                           y3="7.68232"
                           yFract="0.86911608"
                           z3="1.3010"
                           zFract="0.15722954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10642"
                           xFract="0.01203951"
                           y3="5.9025"
                           yFract="0.66776152"
                           z3="2.71224"
                           zFract="0.32778189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42637"
                           xFract="0.16136806"
                           y3="7.42519"
                           yFract="0.84002646"
                           z3="4.09631"
                           zFract="0.49505067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78621"
                           xFract="0.99400135"
                           y3="5.99455"
                           yFract="0.67817532"
                           z3="5.36896"
                           zFract="0.64885403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.32225"
                           xFract="0.14958876"
                           y3="7.5362"
                           yFract="0.85258524"
                           z3="6.8652"
                           zFract="0.82967888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20985"
                           xFract="0.36313669"
                           y3="8.4492"
                           yFract="0.95587474"
                           z3="0.1014"
                           zFract="0.01225448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47059"
                           xFract="0.5057667"
                           y3="1.46492"
                           yFract="0.1657293"
                           z3="1.51659"
                           zFract="0.1832842"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0780"
                           xFract="0.34822024"
                           y3="8.64596"
                           yFract="0.97813459"
                           z3="2.6809"
                           zFract="0.32399436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40718"
                           xFract="0.49859301"
                           y3="1.40084"
                           yFract="0.1584798"
                           z3="3.96435"
                           zFract="0.47910293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86027"
                           xFract="0.32358801"
                           y3="8.8010"
                           yFract="0.99567457"
                           z3="5.55032"
                           zFract="0.6707719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38168"
                           xFract="0.49570814"
                           y3="1.54988"
                           yFract="0.175341"
                           z3="7.00437"
                           zFract="0.84649797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04879"
                           xFract="0.34491565"
                           y3="2.86254"
                           yFract="0.32384482"
                           z3="0.24382"
                           zFract="0.02946634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46855"
                           xFract="0.50553592"
                           y3="4.57422"
                           yFract="0.51749057"
                           z3="1.36923"
                           zFract="0.16547533"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89897"
                           xFract="0.32796622"
                           y3="3.17018"
                           yFract="0.35864874"
                           z3="2.57601"
                           zFract="0.31131811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15657"
                           xFract="0.470241"
                           y3="4.49306"
                           yFract="0.50830878"
                           z3="4.25448"
                           zFract="0.51416597"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0270"
                           xFract="0.34245051"
                           y3="2.77641"
                           yFract="0.31410076"
                           z3="5.37721"
                           zFract="0.64985107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13007"
                           xFract="0.467243"
                           y3="4.37338"
                           yFract="0.49476914"
                           z3="6.94107"
                           zFract="0.83884798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75095"
                           xFract="0.31122042"
                           y3="6.0222"
                           yFract="0.68130342"
                           z3="8.22728"
                           zFract="0.9942901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.91884"
                           xFract="0.55647812"
                           y3="7.25021"
                           yFract="0.82023062"
                           z3="1.29322"
                           zFract="0.1562893"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98558"
                           xFract="0.33776458"
                           y3="6.08076"
                           yFract="0.68792843"
                           z3="2.60128"
                           zFract="0.31437206"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46037"
                           xFract="0.5046105"
                           y3="7.27932"
                           yFract="0.82352389"
                           z3="4.33721"
                           zFract="0.52416412"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82573"
                           xFract="0.31968043"
                           y3="5.94041"
                           yFract="0.67205035"
                           z3="5.54283"
                           zFract="0.66986671"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57263"
                           xFract="0.51731069"
                           y3="7.23988"
                           yFract="0.81906197"
                           z3="6.83696"
                           zFract="0.82626599"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80626"
                           xFract="0.6568737"
                           y3="0.06437"
                           yFract="0.00728231"
                           z3="0.0247"
                           zFract="0.00298507"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17625"
                           xFract="0.81186338"
                           y3="1.63309"
                           yFract="0.18475471"
                           z3="1.41351"
                           zFract="0.17082669"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00859"
                           xFract="0.67976369"
                           y3="8.67158"
                           yFract="0.98103303"
                           z3="2.75195"
                           zFract="0.33258096"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23825"
                           xFract="0.81887756"
                           y3="1.38649"
                           yFract="0.15685636"
                           z3="4.23544"
                           zFract="0.51186493"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79097"
                           xFract="0.65514391"
                           y3="0.18007"
                           yFract="0.02037168"
                           z3="5.70816"
                           zFract="0.68984731"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34057"
                           xFract="0.83045323"
                           y3="1.76098"
                           yFract="0.19922316"
                           z3="6.94651"
                           zFract="0.83950542"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81904"
                           xFract="0.65831953"
                           y3="3.05344"
                           yFract="0.34544172"
                           z3="8.15011"
                           zFract="0.98496389"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33876"
                           xFract="0.83024846"
                           y3="4.26281"
                           yFract="0.48226014"
                           z3="1.4995"
                           zFract="0.18121882"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81094"
                           xFract="0.65740316"
                           y3="3.14029"
                           yFract="0.35526723"
                           z3="2.91254"
                           zFract="0.35198871"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63142"
                           xFract="0.86335767"
                           y3="4.27488"
                           yFract="0.48362564"
                           z3="3.99107"
                           zFract="0.48233212"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83464"
                           xFract="0.66008438"
                           y3="3.11277"
                           yFract="0.35215384"
                           z3="5.39099"
                           zFract="0.65151642"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4765"
                           xFract="0.84583126"
                           y3="4.29931"
                           yFract="0.48638946"
                           z3="6.83941"
                           zFract="0.82656208"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89456"
                           xFract="0.66686325"
                           y3="5.59213"
                           yFract="0.63264875"
                           z3="8.1285"
                           zFract="0.98235226"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29781"
                           xFract="0.82561571"
                           y3="7.23638"
                           yFract="0.81866601"
                           z3="1.25969"
                           zFract="0.15223711"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89418"
                           xFract="0.66682026"
                           y3="5.80294"
                           yFract="0.6564981"
                           z3="3.0001"
                           zFract="0.36257059"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40886"
                           xFract="0.83817901"
                           y3="7.46791"
                           yFract="0.84485946"
                           z3="4.36547"
                           zFract="0.52757942"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89036"
                           xFract="0.6663881"
                           y3="5.4246"
                           yFract="0.61369575"
                           z3="5.40764"
                           zFract="0.65352862"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22398"
                           xFract="0.81726317"
                           y3="7.2323"
                           yFract="0.81820443"
                           z3="6.83408"
                           zFract="0.82591794"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;s9;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s18s30;s19;s8s10s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s31s34;s23s31s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s24s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46s50;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.355">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66149"
                           xFract="0.97989153"
                           y3="0.12474"
                           yFract="0.01411208"
                           z3="8.14924"
                           zFract="0.98485875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64102"
                           xFract="0.18565184"
                           y3="1.41664"
                           yFract="0.16026729"
                           z3="1.40609"
                           zFract="0.16992996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67712"
                           xFract="0.98165978"
                           y3="0.11273"
                           yFract="0.01275337"
                           z3="2.72031"
                           zFract="0.32875717"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62152"
                           xFract="0.18344577"
                           y3="1.35695"
                           yFract="0.15351444"
                           z3="4.11931"
                           zFract="0.49783029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81626"
                           xFract="0.99740096"
                           y3="0.20518"
                           yFract="0.02321242"
                           z3="5.54985"
                           zFract="0.6707151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7409"
                           xFract="0.19695147"
                           y3="1.51174"
                           yFract="0.17102614"
                           z3="7.17875"
                           zFract="0.86757228"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0884"
                           xFract="0.01000087"
                           y3="2.99242"
                           yFract="0.3385384"
                           z3="0.1400"
                           zFract="0.0169194"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36858"
                           xFract="0.15483017"
                           y3="4.52109"
                           yFract="0.51147987"
                           z3="1.22004"
                           zFract="0.14744529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03137"
                           xFract="0.00354895"
                           y3="2.88525"
                           yFract="0.32641405"
                           z3="2.63062"
                           zFract="0.31791788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48555"
                           xFract="0.16806321"
                           y3="4.48499"
                           yFract="0.50739581"
                           z3="4.1962"
                           zFract="0.50712266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15388"
                           xFract="0.01740875"
                           y3="3.00589"
                           yFract="0.34006229"
                           z3="5.58365"
                           zFract="0.67479993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60677"
                           xFract="0.18177707"
                           y3="4.21561"
                           yFract="0.47692031"
                           z3="6.87063"
                           zFract="0.83033511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.78063"
                           xFract="0.99337007"
                           y3="5.88821"
                           yFract="0.66614486"
                           z3="8.13102"
                           zFract="0.98265681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21927"
                           xFract="0.13793843"
                           y3="7.68907"
                           yFract="0.86987972"
                           z3="1.28443"
                           zFract="0.15522701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11384"
                           xFract="0.01287894"
                           y3="5.90392"
                           yFract="0.66792217"
                           z3="2.71158"
                           zFract="0.32770213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42079"
                           xFract="0.16073679"
                           y3="7.4272"
                           yFract="0.84025385"
                           z3="4.1064"
                           zFract="0.49627008"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79709"
                           xFract="0.99523222"
                           y3="5.98023"
                           yFract="0.67655527"
                           z3="5.37015"
                           zFract="0.64899785"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30721"
                           xFract="0.14788726"
                           y3="7.53533"
                           yFract="0.85248681"
                           z3="6.85115"
                           zFract="0.82798089"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19611"
                           xFract="0.36158226"
                           y3="8.45135"
                           yFract="0.95611797"
                           z3="0.08275"
                           zFract="0.01000057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46724"
                           xFract="0.50538771"
                           y3="1.45383"
                           yFract="0.16447467"
                           z3="1.5167"
                           zFract="0.18329749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06669"
                           xFract="0.34694072"
                           y3="8.64991"
                           yFract="0.97858146"
                           z3="2.68752"
                           zFract="0.32479441"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3991"
                           xFract="0.4976789"
                           y3="1.40996"
                           yFract="0.15951157"
                           z3="3.98048"
                           zFract="0.48105229"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8532"
                           xFract="0.32278817"
                           y3="8.80498"
                           yFract="0.99612483"
                           z3="5.54576"
                           zFract="0.67022081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41671"
                           xFract="0.49967115"
                           y3="1.55447"
                           yFract="0.17586027"
                           z3="6.99843"
                           zFract="0.8457801"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0559"
                           xFract="0.34572002"
                           y3="2.86436"
                           yFract="0.32405072"
                           z3="0.24308"
                           zFract="0.02937691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45659"
                           xFract="0.50418286"
                           y3="4.56476"
                           yFract="0.51642034"
                           z3="1.37943"
                           zFract="0.16670802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90402"
                           xFract="0.32853754"
                           y3="3.16255"
                           yFract="0.35778555"
                           z3="2.56453"
                           zFract="0.30993072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14902"
                           xFract="0.46938685"
                           y3="4.48434"
                           yFract="0.50732227"
                           z3="4.25369"
                           zFract="0.51407049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00803"
                           xFract="0.34030439"
                           y3="2.78663"
                           yFract="0.31525697"
                           z3="5.38007"
                           zFract="0.65019671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12555"
                           xFract="0.46673165"
                           y3="4.37725"
                           yFract="0.49520697"
                           z3="6.92742"
                           zFract="0.83719834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74445"
                           xFract="0.31048507"
                           y3="6.03414"
                           yFract="0.68265421"
                           z3="8.24327"
                           zFract="0.99622254"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.91802"
                           xFract="0.55638535"
                           y3="7.23649"
                           yFract="0.81867845"
                           z3="1.30076"
                           zFract="0.15720053"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00258"
                           xFract="0.33968782"
                           y3="6.09734"
                           yFract="0.68980416"
                           z3="2.60537"
                           zFract="0.31486635"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46634"
                           xFract="0.50528589"
                           y3="7.2690"
                           yFract="0.82235637"
                           z3="4.3450"
                           zFract="0.52510556"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83287"
                           xFract="0.3204882"
                           y3="5.93148"
                           yFract="0.67104009"
                           z3="5.54194"
                           zFract="0.66975916"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56518"
                           xFract="0.51646786"
                           y3="7.21878"
                           yFract="0.81667488"
                           z3="6.85029"
                           zFract="0.82787696"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79928"
                           xFract="0.65608404"
                           y3="0.06236"
                           yFract="0.00705491"
                           z3="0.02604"
                           zFract="0.00314701"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17195"
                           xFract="0.81137691"
                           y3="1.63383"
                           yFract="0.18483843"
                           z3="1.42511"
                           zFract="0.17222858"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01175"
                           xFract="0.68012119"
                           y3="8.66593"
                           yFract="0.98039383"
                           z3="2.76102"
                           zFract="0.33367709"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24957"
                           xFract="0.82015822"
                           y3="1.38403"
                           yFract="0.15657806"
                           z3="4.22844"
                           zFract="0.51101896"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80454"
                           xFract="0.65667911"
                           y3="0.19471"
                           yFract="0.02202793"
                           z3="5.71127"
                           zFract="0.69022317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32856"
                           xFract="0.82909451"
                           y3="1.7741"
                           yFract="0.20070745"
                           z3="6.9505"
                           zFract="0.83998762"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82533"
                           xFract="0.65903113"
                           y3="3.04667"
                           yFract="0.34467581"
                           z3="8.15467"
                           zFract="0.98551498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33175"
                           xFract="0.8294554"
                           y3="4.28153"
                           yFract="0.48437797"
                           z3="1.50377"
                           zFract="0.18173487"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81193"
                           xFract="0.65751516"
                           y3="3.14911"
                           yFract="0.35626505"
                           z3="2.92202"
                           zFract="0.3531344"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64353"
                           xFract="0.86472769"
                           y3="4.28016"
                           yFract="0.48422298"
                           z3="3.97832"
                           zFract="0.48079125"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83737"
                           xFract="0.66039323"
                           y3="3.11114"
                           yFract="0.35196943"
                           z3="5.40774"
                           zFract="0.65354071"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48994"
                           xFract="0.84735175"
                           y3="4.29769"
                           yFract="0.48620619"
                           z3="6.83865"
                           zFract="0.82647023"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89017"
                           xFract="0.6663666"
                           y3="5.59203"
                           yFract="0.63263743"
                           z3="8.12558"
                           zFract="0.98199937"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31439"
                           xFract="0.82749143"
                           y3="7.2296"
                           yFract="0.81789897"
                           z3="1.25618"
                           zFract="0.15181291"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87861"
                           xFract="0.6650588"
                           y3="5.79742"
                           yFract="0.65587361"
                           z3="3.01049"
                           zFract="0.36382625"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4187"
                           xFract="0.83929223"
                           y3="7.47538"
                           yFract="0.84570455"
                           z3="4.36179"
                           zFract="0.52713468"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89057"
                           xFract="0.66641186"
                           y3="5.42502"
                           yFract="0.61374326"
                           z3="5.39008"
                           zFract="0.65140644"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22171"
                           xFract="0.81700636"
                           y3="7.23019"
                           yFract="0.81796572"
                           z3="6.83193"
                           zFract="0.8256581"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;s9;s4s10;s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;s6;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s18s30;s19;s8s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s34;s23s31s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s24s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46s50;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.356">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65332"
                           xFract="0.97896724"
                           y3="0.11024"
                           yFract="0.01247167"
                           z3="8.13866"
                           zFract="0.98358013"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63255"
                           xFract="0.18469362"
                           y3="1.4018"
                           yFract="0.15858841"
                           z3="1.4082"
                           zFract="0.17018496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68802"
                           xFract="0.98289292"
                           y3="0.12415"
                           yFract="0.01404534"
                           z3="2.7409"
                           zFract="0.33124553"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6327"
                           xFract="0.18471059"
                           y3="1.35471"
                           yFract="0.15326103"
                           z3="4.11787"
                           zFract="0.49765626"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80736"
                           xFract="0.99639409"
                           y3="0.20913"
                           yFract="0.02365929"
                           z3="5.54467"
                           zFract="0.67008908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73539"
                           xFract="0.19632811"
                           y3="1.51329"
                           yFract="0.1712015"
                           z3="7.16058"
                           zFract="0.86537639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07925"
                           xFract="0.00896571"
                           y3="3.00171"
                           yFract="0.3395894"
                           z3="0.13696"
                           zFract="0.016552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3780"
                           xFract="0.15589587"
                           y3="4.5150"
                           yFract="0.5107909"
                           z3="1.22924"
                           zFract="0.14855714"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03572"
                           xFract="0.00404107"
                           y3="2.89514"
                           yFract="0.32753292"
                           z3="2.63685"
                           zFract="0.3186708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47916"
                           xFract="0.1673403"
                           y3="4.46977"
                           yFract="0.50567394"
                           z3="4.20952"
                           zFract="0.50873242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15542"
                           xFract="0.01758297"
                           y3="3.01145"
                           yFract="0.34069131"
                           z3="5.57098"
                           zFract="0.67326872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59081"
                           xFract="0.17997149"
                           y3="4.21533"
                           yFract="0.47688864"
                           z3="6.85043"
                           zFract="0.82789388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7878"
                           xFract="0.99418123"
                           y3="5.88843"
                           yFract="0.66616975"
                           z3="8.11739"
                           zFract="0.98100959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22634"
                           xFract="0.13873827"
                           y3="7.69437"
                           yFract="0.87047932"
                           z3="1.2679"
                           zFract="0.15322931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12065"
                           xFract="0.01364937"
                           y3="5.9060"
                           yFract="0.66815748"
                           z3="2.71075"
                           zFract="0.32760182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41516"
                           xFract="0.16009985"
                           y3="7.42968"
                           yFract="0.84053442"
                           z3="4.11625"
                           zFract="0.49746048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80874"
                           xFract="0.99655021"
                           y3="5.96456"
                           yFract="0.67478249"
                           z3="5.37279"
                           zFract="0.6493169"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2923"
                           xFract="0.14620046"
                           y3="7.53381"
                           yFract="0.85231485"
                           z3="6.83741"
                           zFract="0.82632038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18189"
                           xFract="0.35997352"
                           y3="8.45514"
                           yFract="0.95654674"
                           z3="0.06393"
                           zFract="0.00772612"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46431"
                           xFract="0.50505624"
                           y3="1.44269"
                           yFract="0.16321438"
                           z3="1.51663"
                           zFract="0.18328903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0555"
                           xFract="0.34567477"
                           y3="8.65354"
                           yFract="0.97899213"
                           z3="2.69426"
                           zFract="0.32560896"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39119"
                           xFract="0.49678403"
                           y3="1.41896"
                           yFract="0.16052976"
                           z3="3.99717"
                           zFract="0.48306932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84758"
                           xFract="0.32215237"
                           y3="8.80896"
                           yFract="0.9965751"
                           z3="5.54165"
                           zFract="0.66972411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45082"
                           xFract="0.50353009"
                           y3="1.55889"
                           yFract="0.17636031"
                           z3="6.99207"
                           zFract="0.84501148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06331"
                           xFract="0.34655833"
                           y3="2.86772"
                           yFract="0.32443085"
                           z3="0.24138"
                           zFract="0.02917146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4443"
                           xFract="0.50279246"
                           y3="4.55523"
                           yFract="0.5153422"
                           z3="1.38967"
                           zFract="0.16794556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9089"
                           xFract="0.32908962"
                           y3="3.15438"
                           yFract="0.35686126"
                           z3="2.5549"
                           zFract="0.30876691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14101"
                           xFract="0.46848067"
                           y3="4.47548"
                           yFract="0.50631992"
                           z3="4.25124"
                           zFract="0.5137744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98847"
                           xFract="0.33809153"
                           y3="2.79679"
                           yFract="0.31640639"
                           z3="5.38362"
                           zFract="0.65062573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12145"
                           xFract="0.4662678"
                           y3="4.38121"
                           yFract="0.49565497"
                           z3="6.91352"
                           zFract="0.83551849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73845"
                           xFract="0.30980627"
                           y3="6.04613"
                           yFract="0.68401067"
                           z3="8.25936"
                           zFract="0.99816706"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.91481"
                           xFract="0.55602219"
                           y3="7.22131"
                           yFract="0.81696111"
                           z3="1.30874"
                           zFract="0.15816494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01899"
                           xFract="0.34154432"
                           y3="6.11388"
                           yFract="0.69167536"
                           z3="2.60962"
                           zFract="0.31537997"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47261"
                           xFract="0.50599523"
                           y3="7.25932"
                           yFract="0.82126126"
                           z3="4.35237"
                           zFract="0.52599625"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83939"
                           xFract="0.32122582"
                           y3="5.9236"
                           yFract="0.67014861"
                           z3="5.54185"
                           zFract="0.66974828"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55778"
                           xFract="0.51563068"
                           y3="7.19721"
                           yFract="0.81423463"
                           z3="6.86336"
                           zFract="0.82945651"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79371"
                           xFract="0.65545389"
                           y3="0.06095"
                           yFract="0.00689539"
                           z3="0.02649"
                           zFract="0.00320139"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16756"
                           xFract="0.81088026"
                           y3="1.63421"
                           yFract="0.18488142"
                           z3="1.43652"
                           zFract="0.17360751"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01472"
                           xFract="0.68045719"
                           y3="8.66102"
                           yFract="0.97983835"
                           z3="2.77077"
                           zFract="0.33485541"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26091"
                           xFract="0.82144114"
                           y3="1.38302"
                           yFract="0.15646379"
                           z3="4.22083"
                           zFract="0.51009927"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81847"
                           xFract="0.65825504"
                           y3="0.20855"
                           yFract="0.02359367"
                           z3="5.71376"
                           zFract="0.69052409"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31674"
                           xFract="0.82775729"
                           y3="1.78622"
                           yFract="0.20207861"
                           z3="6.95382"
                           zFract="0.84038885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83109"
                           xFract="0.65968277"
                           y3="3.04048"
                           yFract="0.34397553"
                           z3="8.16046"
                           zFract="0.98621472"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32466"
                           xFract="0.8286533"
                           y3="4.30172"
                           yFract="0.48666211"
                           z3="1.50691"
                           zFract="0.18211434"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81221"
                           xFract="0.65754683"
                           y3="3.15719"
                           yFract="0.35717916"
                           z3="2.93132"
                           zFract="0.35425833"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6552"
                           xFract="0.86604794"
                           y3="4.2861"
                           yFract="0.48489499"
                           z3="3.96687"
                           zFract="0.47940748"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8398"
                           xFract="0.66066814"
                           y3="3.10779"
                           yFract="0.35159044"
                           z3="5.42503"
                           zFract="0.65563025"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50358"
                           xFract="0.84889487"
                           y3="4.29654"
                           yFract="0.48607608"
                           z3="6.83794"
                           zFract="0.82638443"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88671"
                           xFract="0.66597517"
                           y3="5.5923"
                           yFract="0.63266798"
                           z3="8.12237"
                           zFract="0.98161143"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33181"
                           xFract="0.82946219"
                           y3="7.22281"
                           yFract="0.81713081"
                           z3="1.25287"
                           zFract="0.15141289"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86377"
                           xFract="0.66337992"
                           y3="5.79208"
                           yFract="0.65526949"
                           z3="3.02018"
                           zFract="0.36499731"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42741"
                           xFract="0.84027761"
                           y3="7.48304"
                           yFract="0.84657114"
                           z3="4.35695"
                           zFract="0.52654976"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89184"
                           xFract="0.66655553"
                           y3="5.42794"
                           yFract="0.61407361"
                           z3="5.37382"
                           zFract="0.64944138"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21926"
                           xFract="0.81672919"
                           y3="7.22872"
                           yFract="0.81779942"
                           z3="6.82985"
                           zFract="0.82540673"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;s9;s4s10;s10s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s18s30;s19;s8s16s21s26s28s32;s21s23s33;s10s12s16s18s28s30s34;s31s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;s38;s20s22s26s28s38s40s44;s17s44s45;s22s24s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.357">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64445"
                           xFract="0.97796376"
                           y3="0.0964"
                           yFract="0.01090592"
                           z3="8.12838"
                           zFract="0.98233776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6234"
                           xFract="0.18365846"
                           y3="1.38604"
                           yFract="0.15680545"
                           z3="1.41049"
                           zFract="0.17046171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69894"
                           xFract="0.98412832"
                           y3="0.13551"
                           yFract="0.01533051"
                           z3="2.76151"
                           zFract="0.33373631"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64289"
                           xFract="0.1858634"
                           y3="1.35302"
                           yFract="0.15306983"
                           z3="4.11507"
                           zFract="0.49731787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79886"
                           xFract="0.99543247"
                           y3="0.21331"
                           yFract="0.02413218"
                           z3="5.54015"
                           zFract="0.66954283"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72896"
                           xFract="0.19560067"
                           y3="1.51406"
                           yFract="0.17128861"
                           z3="7.14149"
                           zFract="0.86306931"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06955"
                           xFract="0.00786833"
                           y3="3.00967"
                           yFract="0.34048993"
                           z3="0.13305"
                           zFract="0.01607947"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38848"
                           xFract="0.15708149"
                           y3="4.50931"
                           yFract="0.51014718"
                           z3="1.23936"
                           zFract="0.14978017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04161"
                           xFract="0.00470742"
                           y3="2.90375"
                           yFract="0.32850699"
                           z3="2.64368"
                           zFract="0.31949622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47317"
                           xFract="0.16666264"
                           y3="4.45422"
                           yFract="0.50391473"
                           z3="4.22169"
                           zFract="0.5102032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15669"
                           xFract="0.01772665"
                           y3="3.01469"
                           yFract="0.34105785"
                           z3="5.55729"
                           zFract="0.67161425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57516"
                           xFract="0.17820097"
                           y3="4.21623"
                           yFract="0.47699045"
                           z3="6.83125"
                           zFract="0.82557592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79547"
                           xFract="0.99504895"
                           y3="5.88847"
                           yFract="0.66617428"
                           z3="8.10401"
                           zFract="0.97939258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23379"
                           xFract="0.13958111"
                           y3="7.69821"
                           yFract="0.87091375"
                           z3="1.25165"
                           zFract="0.15126545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12694"
                           xFract="0.01436097"
                           y3="5.90875"
                           yFract="0.6684686"
                           z3="2.70975"
                           zFract="0.32748097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40952"
                           xFract="0.15946179"
                           y3="7.43257"
                           yFract="0.84086137"
                           z3="4.12581"
                           zFract="0.49861583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82092"
                           xFract="0.99792816"
                           y3="5.94777"
                           yFract="0.672883"
                           z3="5.3768"
                           zFract="0.64980152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27769"
                           xFract="0.1445476"
                           y3="7.53164"
                           yFract="0.85206936"
                           z3="6.8240"
                           zFract="0.82469974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16742"
                           xFract="0.3583365"
                           y3="8.46062"
                           yFract="0.9571667"
                           z3="0.04504"
                           zFract="0.00544321"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46182"
                           xFract="0.50477454"
                           y3="1.43157"
                           yFract="0.16195635"
                           z3="1.51645"
                           zFract="0.18326728"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04457"
                           xFract="0.34443824"
                           y3="8.65682"
                           yFract="0.9793632"
                           z3="2.70111"
                           zFract="0.3264368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38353"
                           xFract="0.49591743"
                           y3="1.42777"
                           yFract="0.16152645"
                           z3="4.01426"
                           zFract="0.4851347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84354"
                           xFract="0.32169531"
                           y3="8.81282"
                           yFract="0.99701179"
                           z3="5.53811"
                           zFract="0.66929629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48351"
                           xFract="0.50722837"
                           y3="1.56323"
                           yFract="0.17685131"
                           z3="6.98531"
                           zFract="0.84419451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07084"
                           xFract="0.34741021"
                           y3="2.87236"
                           yFract="0.32495578"
                           z3="0.23856"
                           zFract="0.02883065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4319"
                           xFract="0.50138963"
                           y3="4.54579"
                           yFract="0.51427423"
                           z3="1.39978"
                           zFract="0.16916738"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91351"
                           xFract="0.32961116"
                           y3="3.14561"
                           yFract="0.35586909"
                           z3="2.54731"
                           zFract="0.30784963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13265"
                           xFract="0.46753488"
                           y3="4.4665"
                           yFract="0.50530399"
                           z3="4.24717"
                           zFract="0.51328253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96852"
                           xFract="0.33583455"
                           y3="2.80675"
                           yFract="0.31753319"
                           z3="5.38793"
                           zFract="0.65114661"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11784"
                           xFract="0.4658594"
                           y3="4.38523"
                           yFract="0.49610976"
                           z3="6.89961"
                           zFract="0.83383742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73293"
                           xFract="0.30918179"
                           y3="6.05799"
                           yFract="0.68535241"
                           z3="0.00087"
                           zFract="0.00010514"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.90936"
                           xFract="0.55540562"
                           y3="7.20498"
                           yFract="0.81511366"
                           z3="1.31703"
                           zFract="0.15916681"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03465"
                           xFract="0.34331597"
                           y3="6.13028"
                           yFract="0.69353072"
                           z3="2.61407"
                           zFract="0.31591777"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4791"
                           xFract="0.50672946"
                           y3="7.2505"
                           yFract="0.82026343"
                           z3="4.35938"
                           zFract="0.52684343"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84515"
                           xFract="0.32187746"
                           y3="5.91688"
                           yFract="0.66938836"
                           z3="5.54252"
                           zFract="0.66982925"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55052"
                           xFract="0.51480934"
                           y3="7.17544"
                           yFract="0.81177174"
                           z3="6.87602"
                           zFract="0.8309865"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78958"
                           xFract="0.65498666"
                           y3="0.05995"
                           yFract="0.00678226"
                           z3="0.02617"
                           zFract="0.00316272"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16318"
                           xFract="0.81038475"
                           y3="1.63423"
                           yFract="0.18488368"
                           z3="1.44771"
                           zFract="0.17495986"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01743"
                           xFract="0.68076378"
                           y3="8.65683"
                           yFract="0.97936433"
                           z3="2.78106"
                           zFract="0.33609898"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27209"
                           xFract="0.82270595"
                           y3="1.38362"
                           yFract="0.15653167"
                           z3="4.21263"
                           zFract="0.50910827"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83272"
                           xFract="0.65986717"
                           y3="0.22131"
                           yFract="0.02503724"
                           z3="5.71556"
                           zFract="0.69074162"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30541"
                           xFract="0.82647551"
                           y3="1.79714"
                           yFract="0.20331401"
                           z3="6.95644"
                           zFract="0.84070549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83623"
                           xFract="0.66026426"
                           y3="3.03515"
                           yFract="0.34337253"
                           z3="8.16761"
                           zFract="0.98707882"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31757"
                           xFract="0.82785119"
                           y3="4.32322"
                           yFract="0.48909444"
                           z3="1.50889"
                           zFract="0.18235363"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81177"
                           xFract="0.65749706"
                           y3="3.16441"
                           yFract="0.35799597"
                           z3="2.9404"
                           zFract="0.35535567"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.66623"
                           xFract="0.86729579"
                           y3="4.29272"
                           yFract="0.48564392"
                           z3="3.95689"
                           zFract="0.47820137"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84193"
                           xFract="0.66090912"
                           y3="3.10288"
                           yFract="0.35103496"
                           z3="5.44265"
                           zFract="0.65775968"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51721"
                           xFract="0.85043686"
                           y3="4.29595"
                           yFract="0.48600934"
                           z3="6.83727"
                           zFract="0.82630346"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8842"
                           xFract="0.6656912"
                           y3="5.59279"
                           yFract="0.63272341"
                           z3="8.11893"
                           zFract="0.9811957"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34982"
                           xFract="0.8314997"
                           y3="7.21608"
                           yFract="0.81636943"
                           z3="1.24983"
                           zFract="0.1510455"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84982"
                           xFract="0.66180173"
                           y3="5.78694"
                           yFract="0.65468799"
                           z3="3.02901"
                           zFract="0.36606444"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43504"
                           xFract="0.84114081"
                           y3="7.49065"
                           yFract="0.84743208"
                           z3="4.35109"
                           zFract="0.52584156"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89422"
                           xFract="0.66682479"
                           y3="5.43319"
                           yFract="0.61466755"
                           z3="5.35911"
                           zFract="0.64766363"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21664"
                           xFract="0.81643278"
                           y3="7.22785"
                           yFract="0.81770099"
                           z3="6.82777"
                           zFract="0.82515536"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;;;s8s10s14;s15;;;s14;;s14s16s19;s20;s16s18;;s2s8s20;s25;s2s8s10s20s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s19s26;s19;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;;s20s22s26s28s38s40s44;s17s44s45;s22s24s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.358">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63489"
                           xFract="0.97688221"
                           y3="0.08337"
                           yFract="0.00943181"
                           z3="8.11844"
                           zFract="0.98113648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61366"
                           xFract="0.18255655"
                           y3="1.36965"
                           yFract="0.15495122"
                           z3="1.41277"
                           zFract="0.17073726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70993"
                           xFract="0.98537164"
                           y3="0.14662"
                           yFract="0.01658741"
                           z3="2.78186"
                           zFract="0.33619567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65198"
                           xFract="0.18689177"
                           y3="1.35194"
                           yFract="0.15294765"
                           z3="4.11091"
                           zFract="0.49681512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79084"
                           xFract="0.99452515"
                           y3="0.21777"
                           yFract="0.02463675"
                           z3="5.53637"
                           zFract="0.66908601"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72164"
                           xFract="0.19477254"
                           y3="1.51411"
                           yFract="0.17129426"
                           z3="7.12175"
                           zFract="0.86068367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05943"
                           xFract="0.00672343"
                           y3="3.01631"
                           yFract="0.34124113"
                           z3="0.12846"
                           zFract="0.01552476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39989"
                           xFract="0.15837233"
                           y3="4.50404"
                           yFract="0.50955097"
                           z3="1.25024"
                           zFract="0.15109505"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0490"
                           xFract="0.00554347"
                           y3="2.91096"
                           yFract="0.32932267"
                           z3="2.65087"
                           zFract="0.32036515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46774"
                           xFract="0.16604833"
                           y3="4.43856"
                           yFract="0.50214309"
                           z3="4.23241"
                           zFract="0.51149874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15746"
                           xFract="0.01781376"
                           y3="3.01538"
                           yFract="0.34113591"
                           z3="5.54265"
                           zFract="0.66984496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55999"
                           xFract="0.17648476"
                           y3="4.21843"
                           yFract="0.47723934"
                           z3="6.81344"
                           zFract="0.82342353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80368"
                           xFract="0.99597776"
                           y3="5.88829"
                           yFract="0.66615391"
                           z3="8.09104"
                           zFract="0.97782511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24141"
                           xFract="0.14044317"
                           y3="7.7006"
                           yFract="0.87118414"
                           z3="1.23589"
                           zFract="0.14936081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13276"
                           xFract="0.0150194"
                           y3="5.91219"
                           yFract="0.66885777"
                           z3="2.70858"
                           zFract="0.32733957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40391"
                           xFract="0.15882712"
                           y3="7.43581"
                           yFract="0.84122792"
                           z3="4.13503"
                           zFract="0.49973009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.8334"
                           xFract="0.99934004"
                           y3="5.9301"
                           yFract="0.67088396"
                           z3="5.38211"
                           zFract="0.65044325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26355"
                           xFract="0.14294792"
                           y3="7.52883"
                           yFract="0.85175146"
                           z3="6.81095"
                           zFract="0.82312261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15291"
                           xFract="0.35669496"
                           y3="8.46781"
                           yFract="0.95798012"
                           z3="0.02616"
                           zFract="0.00316151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45978"
                           xFract="0.50454375"
                           y3="1.42051"
                           yFract="0.16070511"
                           z3="1.51622"
                           zFract="0.18323948"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03401"
                           xFract="0.34324356"
                           y3="8.65972"
                           yFract="0.97969128"
                           z3="2.70803"
                           zFract="0.3272731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37619"
                           xFract="0.49508705"
                           y3="1.43637"
                           yFract="0.16249938"
                           z3="4.03159"
                           zFract="0.48722908"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84119"
                           xFract="0.32142945"
                           y3="8.81647"
                           yFract="0.99742472"
                           z3="5.53523"
                           zFract="0.66894823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51435"
                           xFract="0.51071736"
                           y3="1.56759"
                           yFract="0.17734456"
                           z3="6.97818"
                           zFract="0.84333283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07832"
                           xFract="0.34825644"
                           y3="2.87803"
                           yFract="0.32559724"
                           z3="0.23449"
                           zFract="0.02833878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4196"
                           xFract="0.4999981"
                           y3="4.53662"
                           yFract="0.51323681"
                           z3="1.40957"
                           zFract="0.17035053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91773"
                           xFract="0.33008858"
                           y3="3.13615"
                           yFract="0.35479886"
                           z3="2.54189"
                           zFract="0.30719461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12406"
                           xFract="0.46656308"
                           y3="4.45741"
                           yFract="0.50427563"
                           z3="4.24153"
                           zFract="0.51260092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94839"
                           xFract="0.3335572"
                           y3="2.81638"
                           yFract="0.31862265"
                           z3="5.39302"
                           zFract="0.65176175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11478"
                           xFract="0.46551321"
                           y3="4.38925"
                           yFract="0.49656455"
                           z3="6.88586"
                           zFract="0.8321757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7279"
                           xFract="0.30861273"
                           y3="6.06954"
                           yFract="0.68665909"
                           z3="0.0167"
                           zFract="0.00201824"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.90183"
                           xFract="0.55455374"
                           y3="7.18786"
                           yFract="0.81317684"
                           z3="1.32546"
                           zFract="0.1601856"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04938"
                           xFract="0.3449824"
                           y3="6.14641"
                           yFract="0.69535554"
                           z3="2.61873"
                           zFract="0.31648094"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48574"
                           xFract="0.50748065"
                           y3="7.24273"
                           yFract="0.8193844"
                           z3="4.36608"
                           zFract="0.52765314"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85003"
                           xFract="0.32242954"
                           y3="5.91143"
                           yFract="0.66877179"
                           z3="5.5439"
                           zFract="0.66999603"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54348"
                           xFract="0.51401289"
                           y3="7.1537"
                           yFract="0.80931226"
                           z3="6.88813"
                           zFract="0.83245003"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7869"
                           xFract="0.65468346"
                           y3="0.05916"
                           yFract="0.00669289"
                           z3="0.02522"
                           zFract="0.00304791"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15888"
                           xFract="0.80989828"
                           y3="1.63389"
                           yFract="0.18484521"
                           z3="1.45866"
                           zFract="0.17628319"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01981"
                           xFract="0.68103303"
                           y3="8.65331"
                           yFract="0.97896611"
                           z3="2.79171"
                           zFract="0.33738607"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2829"
                           xFract="0.82392891"
                           y3="1.38598"
                           yFract="0.15679866"
                           z3="4.20391"
                           zFract="0.50805444"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84724"
                           xFract="0.66150985"
                           y3="0.2327"
                           yFract="0.02632581"
                           z3="5.71658"
                           zFract="0.69086489"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29482"
                           xFract="0.82527744"
                           y3="1.80669"
                           yFract="0.20439442"
                           z3="6.95832"
                           zFract="0.84093269"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84066"
                           xFract="0.66076544"
                           y3="3.03095"
                           yFract="0.34289738"
                           z3="8.17622"
                           zFract="0.98811936"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31056"
                           xFract="0.82705814"
                           y3="4.34584"
                           yFract="0.49165349"
                           z3="1.50973"
                           zFract="0.18245515"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81067"
                           xFract="0.65737261"
                           y3="3.1707"
                           yFract="0.35870757"
                           z3="2.94923"
                           zFract="0.3564228"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67641"
                           xFract="0.86844747"
                           y3="4.30007"
                           yFract="0.48647544"
                           z3="3.9485"
                           zFract="0.47718742"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84377"
                           xFract="0.66111728"
                           y3="3.0966"
                           yFract="0.35032449"
                           z3="5.46034"
                           zFract="0.65989756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53058"
                           xFract="0.85194944"
                           y3="4.2960"
                           yFract="0.48601499"
                           z3="6.8366"
                           zFract="0.82622249"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88262"
                           xFract="0.66551246"
                           y3="5.59333"
                           yFract="0.63278451"
                           z3="8.11533"
                           zFract="0.98076063"/>
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                           id="a50"
                           x3="7.36815"
                           xFract="0.83357341"
                           y3="7.20951"
                           yFract="0.81562615"
                           z3="1.24714"
                           zFract="0.1507204"/>
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                           id="a51"
                           x3="5.83686"
                           xFract="0.66033554"
                           y3="5.78203"
                           yFract="0.65413251"
                           z3="3.03677"
                           zFract="0.36700226"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44167"
                           xFract="0.84189087"
                           y3="7.49795"
                           yFract="0.84825794"
                           z3="4.34435"
                           zFract="0.52502701"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89772"
                           xFract="0.66722075"
                           y3="5.44053"
                           yFract="0.61549794"
                           z3="5.34614"
                           zFract="0.64609617"/>
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                           id="a54"
                           x3="7.21384"
                           xFract="0.81611601"
                           y3="7.22754"
                           yFract="0.81766592"
                           z3="6.82566"
                           zFract="0.82490036"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;;;s8s10s14;s15;;s16;s14;;s14s16;s20;s16s18;;s2s8s20;s25;s2s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s19s26;s19;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;;s20s22s26s28s38s40s44;s17s44s45;s22s24s28s30s40s42s45s46;s13s17s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s17s39s51;s28s30s34s36s46s47s48s51;s13s17s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.359">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62465"
                           xFract="0.97572374"
                           y3="0.0713"
                           yFract="0.00806631"
                           z3="8.10886"
                           zFract="0.97997871"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60345"
                           xFract="0.18140148"
                           y3="1.35291"
                           yFract="0.15305739"
                           z3="1.41485"
                           zFract="0.17098863"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72102"
                           xFract="0.98662627"
                           y3="0.15732"
                           yFract="0.01779792"
                           z3="2.80169"
                           zFract="0.33859218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6599"
                           xFract="0.18778778"
                           y3="1.35153"
                           yFract="0.15290127"
                           z3="4.10542"
                           zFract="0.49615164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78338"
                           xFract="0.99368118"
                           y3="0.22252"
                           yFract="0.02517413"
                           z3="5.5334"
                           zFract="0.66872707"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71346"
                           xFract="0.19384712"
                           y3="1.51353"
                           yFract="0.17122865"
                           z3="7.10163"
                           zFract="0.85825211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04904"
                           xFract="0.00554799"
                           y3="3.02162"
                           yFract="0.34184186"
                           z3="0.12338"
                           zFract="0.01491082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4121"
                           xFract="0.15975367"
                           y3="4.49921"
                           yFract="0.50900454"
                           z3="1.26173"
                           zFract="0.15248365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05782"
                           xFract="0.00654129"
                           y3="2.91671"
                           yFract="0.32997318"
                           z3="2.65821"
                           zFract="0.32125221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46305"
                           xFract="0.16551775"
                           y3="4.4230"
                           yFract="0.50038275"
                           z3="4.24144"
                           zFract="0.51259004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15752"
                           xFract="0.01782055"
                           y3="3.01328"
                           yFract="0.34089834"
                           z3="5.52717"
                           zFract="0.66797416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54541"
                           xFract="0.1748353"
                           y3="4.2220"
                           yFract="0.47764323"
                           z3="6.79729"
                           zFract="0.82147176"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81244"
                           xFract="0.9969688"
                           y3="5.88784"
                           yFract="0.66610301"
                           z3="8.07861"
                           zFract="0.97632291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24901"
                           xFract="0.14130298"
                           y3="7.70157"
                           yFract="0.87129387"
                           z3="1.22082"
                           zFract="0.14753956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1382"
                           xFract="0.01563484"
                           y3="5.91632"
                           yFract="0.669325"
                           z3="2.70726"
                           zFract="0.32718004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39838"
                           xFract="0.1582015"
                           y3="7.43935"
                           yFract="0.84162841"
                           z3="4.14387"
                           zFract="0.50079843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00672"
                           xFract="0.00076025"
                           y3="5.91182"
                           yFract="0.66881591"
                           z3="5.38862"
                           zFract="0.65123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25004"
                           xFract="0.1414195"
                           y3="7.5254"
                           yFract="0.85136341"
                           z3="6.79828"
                           zFract="0.82159141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13857"
                           xFract="0.35507264"
                           y3="8.4767"
                           yFract="0.95898587"
                           z3="0.00732"
                           zFract="0.00088464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45816"
                           xFract="0.50436047"
                           y3="1.40957"
                           yFract="0.15946745"
                           z3="1.5160"
                           zFract="0.1832129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02395"
                           xFract="0.34210546"
                           y3="8.66224"
                           yFract="0.97997637"
                           z3="2.71502"
                           zFract="0.32811786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36921"
                           xFract="0.49429738"
                           y3="1.4447"
                           yFract="0.16344177"
                           z3="4.04902"
                           zFract="0.48933554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8406"
                           xFract="0.32136271"
                           y3="8.8198"
                           yFract="0.99780145"
                           z3="5.5331"
                           zFract="0.66869082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54293"
                           xFract="0.51395067"
                           y3="1.57203"
                           yFract="0.17784687"
                           z3="6.97075"
                           zFract="0.84243489"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08558"
                           xFract="0.34907778"
                           y3="2.88444"
                           yFract="0.32632241"
                           z3="0.22909"
                           zFract="0.02768618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40758"
                           xFract="0.49863826"
                           y3="4.52788"
                           yFract="0.51224804"
                           z3="1.41891"
                           zFract="0.17147929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92145"
                           xFract="0.33050943"
                           y3="3.1259"
                           yFract="0.35363926"
                           z3="2.53873"
                           zFract="0.30681272"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11535"
                           xFract="0.4655777"
                           y3="4.44823"
                           yFract="0.50323707"
                           z3="4.23446"
                           zFract="0.51174649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92829"
                           xFract="0.33128325"
                           y3="2.82552"
                           yFract="0.31965668"
                           z3="5.39891"
                           zFract="0.65247357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11234"
                           xFract="0.46523717"
                           y3="4.39322"
                           yFract="0.49701368"
                           z3="6.87247"
                           zFract="0.83055748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72337"
                           xFract="0.30810024"
                           y3="6.08062"
                           yFract="0.68791259"
                           z3="0.03221"
                           zFract="0.00389267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.89247"
                           xFract="0.55349483"
                           y3="7.17029"
                           yFract="0.81118911"
                           z3="1.33387"
                           zFract="0.16120197"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06305"
                           xFract="0.34652892"
                           y3="6.16216"
                           yFract="0.69713737"
                           z3="2.62366"
                           zFract="0.31707675"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49247"
                           xFract="0.50824203"
                           y3="7.23617"
                           yFract="0.81864225"
                           z3="4.3725"
                           zFract="0.52842902"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85391"
                           xFract="0.32286849"
                           y3="5.90731"
                           yFract="0.66830569"
                           z3="5.54589"
                           zFract="0.67023652"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53672"
                           xFract="0.51324812"
                           y3="7.13222"
                           yFract="0.80688218"
                           z3="6.89956"
                           zFract="0.83383138"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78566"
                           xFract="0.65454318"
                           y3="0.05839"
                           yFract="0.00660578"
                           z3="0.02376"
                           zFract="0.00287146"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15472"
                           xFract="0.80942765"
                           y3="1.63319"
                           yFract="0.18476602"
                           z3="1.46936"
                           zFract="0.17757632"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02176"
                           xFract="0.68125364"
                           y3="8.65043"
                           yFract="0.97864029"
                           z3="2.80257"
                           zFract="0.33869853"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2932"
                           xFract="0.82509417"
                           y3="1.39022"
                           yFract="0.15727834"
                           z3="4.1947"
                           zFract="0.50694138"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86203"
                           xFract="0.66318307"
                           y3="0.24249"
                           yFract="0.02743337"
                           z3="5.71671"
                           zFract="0.69088061"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28524"
                           xFract="0.82419364"
                           y3="1.81471"
                           yFract="0.20530174"
                           z3="6.95948"
                           zFract="0.84107288"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84431"
                           xFract="0.66117837"
                           y3="3.02811"
                           yFract="0.34257608"
                           z3="8.18639"
                           zFract="0.98934843"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30373"
                           xFract="0.82628545"
                           y3="4.36936"
                           yFract="0.49431435"
                           z3="1.50947"
                           zFract="0.18242373"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80895"
                           xFract="0.65717802"
                           y3="3.17599"
                           yFract="0.35930604"
                           z3="2.95778"
                           zFract="0.3574561"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.68553"
                           xFract="0.86947924"
                           y3="4.30815"
                           yFract="0.48738955"
                           z3="3.94178"
                           zFract="0.47637528"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84533"
                           xFract="0.66129376"
                           y3="3.08923"
                           yFract="0.34949071"
                           z3="5.47788"
                           zFract="0.66201732"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54349"
                           xFract="0.85340997"
                           y3="4.29672"
                           yFract="0.48609645"
                           z3="6.8359"
                           zFract="0.82613789"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88197"
                           xFract="0.66543892"
                           y3="5.59379"
                           yFract="0.63283655"
                           z3="8.11165"
                           zFract="0.98031589"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38656"
                           xFract="0.83565617"
                           y3="7.20316"
                           yFract="0.81490776"
                           z3="1.24485"
                           zFract="0.15044365"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82501"
                           xFract="0.65899492"
                           y3="5.77735"
                           yFract="0.65360305"
                           z3="3.04331"
                           zFract="0.36779264"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44739"
                           xFract="0.84253799"
                           y3="7.5047"
                           yFract="0.84902158"
                           z3="4.33687"
                           zFract="0.52412303"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90236"
                           xFract="0.66774568"
                           y3="5.44972"
                           yFract="0.61653762"
                           z3="5.33508"
                           zFract="0.64475954"/>
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                           id="a54"
                           x3="7.21088"
                           xFract="0.81578114"
                           y3="7.22773"
                           yFract="0.81768742"
                           z3="6.82344"
                           zFract="0.82463206"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.360">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.61375"
                           xFract="0.9744906"
                           y3="0.06029"
                           yFract="0.00682073"
                           z3="8.09967"
                           zFract="0.97886807"/>
                     <atom elementType="Cu"
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                           xFract="0.18020567"
                           y3="1.3361"
                           yFract="0.15115564"
                           z3="1.41655"
                           zFract="0.17119408"/>
                     <atom elementType="Cu"
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                           x3="8.73224"
                           xFract="0.98789561"
                           y3="0.16744"
                           yFract="0.01894282"
                           z3="2.82076"
                           zFract="0.34089684"/>
                     <atom elementType="Cu"
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                           xFract="0.18854463"
                           y3="1.35182"
                           yFract="0.15293408"
                           z3="4.09867"
                           zFract="0.49533589"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77652"
                           xFract="0.9929051"
                           y3="0.2276"
                           yFract="0.02574884"
                           z3="5.53129"
                           zFract="0.66847207"/>
                     <atom elementType="Cu"
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                           x3="1.70444"
                           xFract="0.19282667"
                           y3="1.51241"
                           yFract="0.17110194"
                           z3="7.08139"
                           zFract="0.85580605"/>
                     <atom elementType="Cu"
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                           x3="0.03852"
                           xFract="0.00435784"
                           y3="3.02566"
                           yFract="0.34229891"
                           z3="0.11799"
                           zFract="0.01425943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42496"
                           xFract="0.16120855"
                           y3="4.49481"
                           yFract="0.50850676"
                           z3="1.27367"
                           zFract="0.15392663"/>
                     <atom elementType="Cu"
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                           x3="0.06797"
                           xFract="0.00768958"
                           y3="2.92097"
                           yFract="0.33045512"
                           z3="2.66552"
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                     <atom elementType="Cu"
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                           x3="1.45923"
                           xFract="0.16508558"
                           y3="4.40774"
                           yFract="0.49865636"
                           z3="4.2485"
                           zFract="0.51344327"/>
                     <atom elementType="Cu"
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                           x3="0.15671"
                           xFract="0.01772891"
                           y3="3.00825"
                           yFract="0.34032928"
                           z3="5.51097"
                           zFract="0.66601634"/>
                     <atom elementType="Cu"
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                           x3="1.53151"
                           xFract="0.17326276"
                           y3="4.2270"
                           yFract="0.47820889"
                           z3="6.78308"
                           zFract="0.81975444"/>
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                           yFract="0.66601703"
                           z3="8.06685"
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                           xFract="0.14214015"
                           y3="7.70115"
                           yFract="0.87124636"
                           z3="1.20661"
                           zFract="0.14582224"/>
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                           xFract="0.01621521"
                           y3="5.92112"
                           yFract="0.66986804"
                           z3="2.70581"
                           zFract="0.32700481"/>
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                           y3="7.52142"
                           yFract="0.85091315"
                           z3="6.78602"
                           zFract="0.82010975"/>
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                           xFract="0.35348993"
                           y3="8.4873"
                           yFract="0.96018507"
                           z3="8.26307"
                           zFract="0.99861543"/>
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                           y3="1.39878"
                           yFract="0.15824675"
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                     <atom elementType="Cu"
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                           y3="8.66435"
                           yFract="0.98021508"
                           z3="2.72203"
                           zFract="0.32896504"/>
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                           xFract="0.49355184"
                           y3="1.45275"
                           yFract="0.16435249"
                           z3="4.06643"
                           zFract="0.49143959"/>
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                           xFract="0.3214996"
                           y3="8.82273"
                           yFract="0.99813293"
                           z3="5.53176"
                           zFract="0.66852887"/>
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                           xFract="0.51688645"
                           y3="1.57661"
                           yFract="0.17836501"
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                           zFract="0.02686559"/>
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                           yFract="0.51132375"
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                           zFract="0.17253676"/>
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                           xFract="0.33086353"
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                           yFract="0.35237671"
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                           y3="4.43903"
                           yFract="0.50219626"
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                           zFract="0.51073495"/>
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                           y3="2.83408"
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                           xFract="0.46503806"
                           y3="4.39712"
                           yFract="0.4974549"
                           z3="6.85957"
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                           y3="6.0911"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;s26;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s41;s24s30s42;;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s13s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s13s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.361">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60223"
                           xFract="0.97318732"
                           y3="0.05043"
                           yFract="0.00570525"
                           z3="8.09092"
                           zFract="0.97781061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58204"
                           xFract="0.17897932"
                           y3="1.31946"
                           yFract="0.14927312"
                           z3="1.41772"
                           zFract="0.17133548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74359"
                           xFract="0.98917966"
                           y3="0.17683"
                           yFract="0.02000513"
                           z3="2.83885"
                           zFract="0.34308307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67207"
                           xFract="0.18916459"
                           y3="1.35285"
                           yFract="0.1530506"
                           z3="4.09075"
                           zFract="0.49437873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7703"
                           xFract="0.99220142"
                           y3="0.2330"
                           yFract="0.02635975"
                           z3="5.53006"
                           zFract="0.66832342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69459"
                           xFract="0.19171232"
                           y3="1.51081"
                           yFract="0.17092093"
                           z3="7.06125"
                           zFract="0.85337207"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02803"
                           xFract="0.00317109"
                           y3="3.02846"
                           yFract="0.34261568"
                           z3="0.11251"
                           zFract="0.01359715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43833"
                           xFract="0.16272112"
                           y3="4.49081"
                           yFract="0.50805423"
                           z3="1.28591"
                           zFract="0.15540587"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07933"
                           xFract="0.00897476"
                           y3="2.92374"
                           yFract="0.3307685"
                           z3="2.67261"
                           zFract="0.32299249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45641"
                           xFract="0.16476655"
                           y3="4.39302"
                           yFract="0.49699106"
                           z3="4.25337"
                           zFract="0.51403182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15487"
                           xFract="0.01752075"
                           y3="3.00017"
                           yFract="0.33941518"
                           z3="5.4942"
                           zFract="0.66398964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51833"
                           xFract="0.17177168"
                           y3="4.23342"
                           yFract="0.47893519"
                           z3="6.77101"
                           zFract="0.81829575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8316"
                           xFract="0.99913641"
                           y3="5.8860"
                           yFract="0.66589484"
                           z3="8.05589"
                           zFract="0.97357714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26344"
                           xFract="0.14293547"
                           y3="7.69942"
                           yFract="0.87105064"
                           z3="1.19341"
                           zFract="0.14422698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14823"
                           xFract="0.01676955"
                           y3="5.92658"
                           yFract="0.67048574"
                           z3="2.70424"
                           zFract="0.32681507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3876"
                           xFract="0.15698194"
                           y3="7.44704"
                           yFract="0.84249839"
                           z3="4.16036"
                           zFract="0.5027913"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03133"
                           xFract="0.00354442"
                           y3="5.87444"
                           yFract="0.66458704"
                           z3="5.40469"
                           zFract="0.6531721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22543"
                           xFract="0.13863532"
                           y3="7.51694"
                           yFract="0.85040632"
                           z3="6.77418"
                           zFract="0.81867885"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11109"
                           xFract="0.35196378"
                           y3="8.49958"
                           yFract="0.96157433"
                           z3="8.24436"
                           zFract="0.99635427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45616"
                           xFract="0.50413421"
                           y3="1.3882"
                           yFract="0.15704982"
                           z3="1.51573"
                           zFract="0.18318027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00573"
                           xFract="0.34004419"
                           y3="8.66606"
                           yFract="0.98040854"
                           z3="2.72906"
                           zFract="0.32981464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35648"
                           xFract="0.49285721"
                           y3="1.46048"
                           yFract="0.165227"
                           z3="4.08372"
                           zFract="0.49352914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84483"
                           xFract="0.32184125"
                           y3="8.82519"
                           yFract="0.99841123"
                           z3="5.53125"
                           zFract="0.66846724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59193"
                           xFract="0.51949414"
                           y3="1.58135"
                           yFract="0.17890126"
                           z3="6.95528"
                           zFract="0.8405653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09887"
                           xFract="0.3505813"
                           y3="2.89849"
                           yFract="0.32791192"
                           z3="0.21412"
                           zFract="0.02587701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38503"
                           xFract="0.49608713"
                           y3="4.51226"
                           yFract="0.51048091"
                           z3="1.43574"
                           zFract="0.17351325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92706"
                           xFract="0.3311441"
                           y3="3.10256"
                           yFract="0.35099876"
                           z3="2.53921"
                           zFract="0.30687072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09808"
                           xFract="0.46362391"
                           y3="4.42988"
                           yFract="0.5011611"
                           z3="4.2166"
                           zFract="0.50958806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88907"
                           xFract="0.32684621"
                           y3="2.84193"
                           yFract="0.32151317"
                           z3="5.41305"
                           zFract="0.65418243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10957"
                           xFract="0.4649238"
                           y3="4.40091"
                           yFract="0.49788367"
                           z3="6.84731"
                           zFract="0.82751682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71587"
                           xFract="0.30725175"
                           y3="6.10088"
                           yFract="0.69020464"
                           z3="0.06178"
                           zFract="0.00746629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.86922"
                           xFract="0.55086451"
                           y3="7.13517"
                           yFract="0.80721592"
                           z3="1.34996"
                           zFract="0.16314649"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.08657"
                           xFract="0.34918978"
                           y3="6.19206"
                           yFract="0.70052002"
                           z3="2.63449"
                           zFract="0.31838558"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50586"
                           xFract="0.50975687"
                           y3="7.22728"
                           yFract="0.81763651"
                           z3="4.38472"
                           zFract="0.52990584"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8583"
                           xFract="0.32336514"
                           y3="5.90324"
                           yFract="0.66784524"
                           z3="5.55128"
                           zFract="0.67088792"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52412"
                           xFract="0.51182266"
                           y3="7.0909"
                           yFract="0.80220757"
                           z3="6.92013"
                           zFract="0.83631732"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78733"
                           xFract="0.65473211"
                           y3="0.05613"
                           yFract="0.0063501"
                           z3="0.01988"
                           zFract="0.00240255"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14713"
                           xFract="0.80856898"
                           y3="1.63078"
                           yFract="0.18449337"
                           z3="1.4900"
                           zFract="0.18007072"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02406"
                           xFract="0.68151384"
                           y3="8.64642"
                           yFract="0.97818663"
                           z3="2.82419"
                           zFract="0.34131137"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31153"
                           xFract="0.82716788"
                           y3="1.40472"
                           yFract="0.15891876"
                           z3="4.17514"
                           zFract="0.5045775"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89236"
                           xFract="0.66661436"
                           y3="0.25651"
                           yFract="0.02901948"
                           z3="5.71396"
                           zFract="0.69054826"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26987"
                           xFract="0.8224548"
                           y3="1.82577"
                           yFract="0.20655298"
                           z3="6.95973"
                           zFract="0.8411031"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84914"
                           xFract="0.6617248"
                           y3="3.02715"
                           yFract="0.34246748"
                           z3="8.21164"
                           zFract="0.99239997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29092"
                           xFract="0.82483623"
                           y3="4.4183"
                           yFract="0.49985103"
                           z3="1.50594"
                           zFract="0.18199712"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80403"
                           xFract="0.65662141"
                           y3="3.18348"
                           yFract="0.3601534"
                           z3="2.9739"
                           zFract="0.35940424"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.7000"
                           xFract="0.87111626"
                           y3="4.32649"
                           yFract="0.48946439"
                           z3="3.9334"
                           zFract="0.47536254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84764"
                           xFract="0.6615551"
                           y3="3.07237"
                           yFract="0.34758331"
                           z3="5.51153"
                           zFract="0.66608402"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56721"
                           xFract="0.85609346"
                           y3="4.30015"
                           yFract="0.48648449"
                           z3="6.83417"
                           zFract="0.82592881"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88339"
                           xFract="0.66559957"
                           y3="5.59398"
                           yFract="0.63285804"
                           z3="8.10432"
                           zFract="0.97943004"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42265"
                           xFract="0.8397391"
                           y3="7.19137"
                           yFract="0.81357394"
                           z3="1.24166"
                           zFract="0.15005813"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80494"
                           xFract="0.65672436"
                           y3="5.76871"
                           yFract="0.65262559"
                           z3="3.05219"
                           zFract="0.36886581"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45652"
                           xFract="0.84357088"
                           y3="7.51565"
                           yFract="0.85026038"
                           z3="4.32033"
                           zFract="0.52212412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91485"
                           xFract="0.6691587"
                           y3="5.47241"
                           yFract="0.61910459"
                           z3="5.31925"
                           zFract="0.64284644"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20453"
                           xFract="0.81506275"
                           y3="7.22944"
                           yFract="0.81788087"
                           z3="6.81852"
                           zFract="0.82403747"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;s26;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s34s35;s20;s3s37;s32s34;s3s5;s22s24s40;s1s5s24s41;s24s30s42;;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s13s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s13s36s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.362">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59015"
                           xFract="0.97182069"
                           y3="0.0418"
                           yFract="0.00472892"
                           z3="8.08263"
                           zFract="0.97680874"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57103"
                           xFract="0.17773374"
                           y3="1.30322"
                           yFract="0.14743586"
                           z3="1.41822"
                           zFract="0.17139591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75509"
                           xFract="0.99048068"
                           y3="0.18537"
                           yFract="0.02097128"
                           z3="2.85577"
                           zFract="0.3451279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67634"
                           xFract="0.18964767"
                           y3="1.35464"
                           yFract="0.15325311"
                           z3="4.0818"
                           zFract="0.4932971"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76473"
                           xFract="0.99157127"
                           y3="0.23873"
                           yFract="0.027008"
                           z3="5.52973"
                           zFract="0.66828354"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6839"
                           xFract="0.19050294"
                           y3="1.50877"
                           yFract="0.17069014"
                           z3="7.04143"
                           zFract="0.85097677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01771"
                           xFract="0.00200357"
                           y3="3.03008"
                           yFract="0.34279895"
                           z3="0.10711"
                           zFract="0.01294455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45207"
                           xFract="0.16427556"
                           y3="4.48721"
                           yFract="0.50764696"
                           z3="1.29834"
                           zFract="0.15690807"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09174"
                           xFract="0.01037873"
                           y3="2.92505"
                           yFract="0.3309167"
                           z3="2.67936"
                           zFract="0.32380825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4547"
                           xFract="0.16457309"
                           y3="4.37904"
                           yFract="0.49540947"
                           z3="4.25586"
                           zFract="0.51433274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1519"
                           xFract="0.01718475"
                           y3="2.98902"
                           yFract="0.33815376"
                           z3="5.47702"
                           zFract="0.66191339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50589"
                           xFract="0.17036432"
                           y3="4.24121"
                           yFract="0.47981649"
                           z3="6.76125"
                           zFract="0.81711622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00275"
                           xFract="0.00031111"
                           y3="5.88459"
                           yFract="0.66573533"
                           z3="8.04585"
                           zFract="0.97236378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26994"
                           xFract="0.14367083"
                           y3="7.69645"
                           yFract="0.87071464"
                           z3="1.18134"
                           zFract="0.14276829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15297"
                           xFract="0.0173058"
                           y3="5.93266"
                           yFract="0.67117358"
                           z3="2.70258"
                           zFract="0.32661445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38239"
                           xFract="0.15639252"
                           y3="7.45107"
                           yFract="0.84295431"
                           z3="4.16802"
                           zFract="0.50371703"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04306"
                           xFract="0.00487146"
                           y3="5.85583"
                           yFract="0.66248165"
                           z3="5.41399"
                           zFract="0.65429604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21458"
                           xFract="0.13740784"
                           y3="7.51206"
                           yFract="0.84985423"
                           z3="6.76278"
                           zFract="0.81730113"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09824"
                           xFract="0.35051003"
                           y3="8.51348"
                           yFract="0.96314686"
                           z3="8.22571"
                           zFract="0.99410037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4557"
                           xFract="0.50408217"
                           y3="1.37786"
                           yFract="0.15588003"
                           z3="1.51572"
                           zFract="0.18317906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99775"
                           xFract="0.3391414"
                           y3="8.66735"
                           yFract="0.98055448"
                           z3="2.73606"
                           zFract="0.33066061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35079"
                           xFract="0.49221349"
                           y3="1.4679"
                           yFract="0.16606644"
                           z3="4.1008"
                           zFract="0.4955933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84962"
                           xFract="0.32238316"
                           y3="8.82714"
                           yFract="0.99863184"
                           z3="5.53157"
                           zFract="0.66850591"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61185"
                           xFract="0.52174773"
                           y3="1.58625"
                           yFract="0.17945561"
                           z3="6.94746"
                           zFract="0.83962023"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10465"
                           xFract="0.35123521"
                           y3="2.90568"
                           yFract="0.32872534"
                           z3="0.2046"
                           zFract="0.02472649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37474"
                           xFract="0.494923"
                           y3="4.50563"
                           yFract="0.50973085"
                           z3="1.44308"
                           zFract="0.17440031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92883"
                           xFract="0.33134434"
                           y3="3.08925"
                           yFract="0.34949297"
                           z3="2.54274"
                           zFract="0.30729734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08975"
                           xFract="0.46268152"
                           y3="4.42084"
                           yFract="0.50013839"
                           z3="4.20617"
                           zFract="0.50832757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87035"
                           xFract="0.32472838"
                           y3="2.84898"
                           yFract="0.32231075"
                           z3="5.42125"
                           zFract="0.65517343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10935"
                           xFract="0.46489891"
                           y3="4.40455"
                           yFract="0.49829547"
                           z3="6.83576"
                           zFract="0.82612097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71294"
                           xFract="0.30692028"
                           y3="6.10985"
                           yFract="0.69121944"
                           z3="0.07564"
                           zFract="0.00914131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.85585"
                           xFract="0.54935193"
                           y3="7.11825"
                           yFract="0.80530173"
                           z3="1.35729"
                           zFract="0.16403234"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.09612"
                           xFract="0.35027019"
                           y3="6.20599"
                           yFract="0.70209595"
                           z3="2.64053"
                           zFract="0.31911553"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51242"
                           xFract="0.51049902"
                           y3="7.22516"
                           yFract="0.81739667"
                           z3="4.39062"
                           zFract="0.53061887"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85868"
                           xFract="0.32340813"
                           y3="5.90333"
                           yFract="0.66785542"
                           z3="5.55441"
                           zFract="0.67126619"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51829"
                           xFract="0.5111631"
                           y3="7.07144"
                           yFract="0.80000602"
                           z3="6.92917"
                           zFract="0.83740983"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79013"
                           xFract="0.65504888"
                           y3="0.05433"
                           yFract="0.00614646"
                           z3="0.01768"
                           zFract="0.00213668"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14381"
                           xFract="0.80819338"
                           y3="1.62909"
                           yFract="0.18430218"
                           z3="1.49993"
                           zFract="0.18127079"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02425"
                           xFract="0.68153534"
                           y3="8.64521"
                           yFract="0.97804974"
                           z3="2.83465"
                           zFract="0.34257549"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3193"
                           xFract="0.82804691"
                           y3="1.41509"
                           yFract="0.16009194"
                           z3="4.16491"
                           zFract="0.50334118"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90788"
                           xFract="0.66837017"
                           y3="0.26047"
                           yFract="0.02946749"
                           z3="5.71092"
                           zFract="0.69018087"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26437"
                           xFract="0.82183257"
                           y3="1.82871"
                           yFract="0.20688559"
                           z3="6.95897"
                           zFract="0.84101125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85032"
                           xFract="0.66185829"
                           y3="3.0292"
                           yFract="0.3426994"
                           z3="8.22673"
                           zFract="0.99422364"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28513"
                           xFract="0.82418119"
                           y3="4.44333"
                           yFract="0.50268273"
                           z3="1.50285"
                           zFract="0.18162368"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80101"
                           xFract="0.65627976"
                           y3="3.18566"
                           yFract="0.36040003"
                           z3="2.98139"
                           zFract="0.36030943"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70513"
                           xFract="0.87169662"
                           y3="4.33667"
                           yFract="0.49061607"
                           z3="3.93165"
                           zFract="0.47515105"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84842"
                           xFract="0.66164334"
                           y3="3.06353"
                           yFract="0.34658322"
                           z3="5.52716"
                           zFract="0.66797295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5777"
                           xFract="0.85728022"
                           y3="4.30278"
                           yFract="0.48678203"
                           z3="6.83305"
                           zFract="0.82579346"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88543"
                           xFract="0.66583036"
                           y3="5.59353"
                           yFract="0.63280713"
                           z3="8.10079"
                           zFract="0.97900343"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43994"
                           xFract="0.84169515"
                           y3="7.18602"
                           yFract="0.81296868"
                           z3="1.24083"
                           zFract="0.14995782"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79685"
                           xFract="0.65580913"
                           y3="5.76473"
                           yFract="0.65217533"
                           z3="3.05435"
                           zFract="0.36912685"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46014"
                           xFract="0.84398042"
                           y3="7.51947"
                           yFract="0.85069254"
                           z3="4.31155"
                           zFract="0.52106304"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92259"
                           xFract="0.67003434"
                           y3="5.48534"
                           yFract="0.62056738"
                           z3="5.31466"
                           zFract="0.64229172"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20119"
                           xFract="0.81468489"
                           y3="7.23083"
                           yFract="0.81803813"
                           z3="6.81575"
                           zFract="0.8237027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;s26;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s34s35;s20;s3s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s24s30s42;;s20s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.363">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5776"
                           xFract="0.97040088"
                           y3="0.03442"
                           yFract="0.003894"
                           z3="8.07485"
                           zFract="0.97586851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55994"
                           xFract="0.1764791"
                           y3="1.28757"
                           yFract="0.14566535"
                           z3="1.41792"
                           zFract="0.17135965"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7667"
                           xFract="0.99179414"
                           y3="0.19293"
                           yFract="0.02182655"
                           z3="2.87136"
                           zFract="0.34701199"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67947"
                           xFract="0.19000177"
                           y3="1.35718"
                           yFract="0.15354046"
                           z3="4.07197"
                           zFract="0.49210911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75979"
                           xFract="0.9910124"
                           y3="0.24479"
                           yFract="0.02769358"
                           z3="5.53026"
                           zFract="0.66834759"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67236"
                           xFract="0.1891974"
                           y3="1.50635"
                           yFract="0.17041636"
                           z3="7.02211"
                           zFract="0.84864189"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0077"
                           xFract="0.00087112"
                           y3="3.03058"
                           yFract="0.34285552"
                           z3="0.10199"
                           zFract="0.01232578"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46606"
                           xFract="0.16585827"
                           y3="4.48395"
                           yFract="0.50727815"
                           z3="1.31084"
                           zFract="0.15841873"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10505"
                           xFract="0.01188451"
                           y3="2.92496"
                           yFract="0.33090652"
                           z3="2.68565"
                           zFract="0.32456841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45416"
                           xFract="0.164512"
                           y3="4.36597"
                           yFract="0.49393084"
                           z3="4.25584"
                           zFract="0.51433033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14777"
                           xFract="0.01671751"
                           y3="2.97483"
                           yFract="0.33654841"
                           z3="5.45962"
                           zFract="0.65981055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49416"
                           xFract="0.16903728"
                           y3="4.25026"
                           yFract="0.48084034"
                           z3="6.75388"
                           zFract="0.81622554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01362"
                           xFract="0.00154086"
                           y3="5.88284"
                           yFract="0.66553735"
                           z3="8.03684"
                           zFract="0.97127489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27577"
                           xFract="0.14433039"
                           y3="7.69231"
                           yFract="0.87024627"
                           z3="1.17047"
                           zFract="0.14145462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1576"
                           xFract="0.0178296"
                           y3="5.93933"
                           yFract="0.67192817"
                           z3="2.70087"
                           zFract="0.32640779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37732"
                           xFract="0.15581894"
                           y3="7.45516"
                           yFract="0.84341702"
                           z3="4.17531"
                           zFract="0.50459805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05424"
                           xFract="0.00613628"
                           y3="5.83756"
                           yFract="0.66041473"
                           z3="5.42392"
                           zFract="0.6554961"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20483"
                           xFract="0.13630481"
                           y3="7.50686"
                           yFract="0.84926595"
                           z3="6.75185"
                           zFract="0.81598021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08616"
                           xFract="0.3491434"
                           y3="8.52894"
                           yFract="0.96489588"
                           z3="8.20709"
                           zFract="0.99185009"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45556"
                           xFract="0.50406633"
                           y3="1.36778"
                           yFract="0.15473966"
                           z3="1.51581"
                           zFract="0.18318993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99062"
                           xFract="0.33833477"
                           y3="8.66824"
                           yFract="0.98065517"
                           z3="2.74302"
                           zFract="0.33150174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34559"
                           xFract="0.49162521"
                           y3="1.47498"
                           yFract="0.16686741"
                           z3="4.1176"
                           zFract="0.49762363"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.85614"
                           xFract="0.32312078"
                           y3="8.82853"
                           yFract="0.99878909"
                           z3="5.53271"
                           zFract="0.66864368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62849"
                           xFract="0.52363024"
                           y3="1.59128"
                           yFract="0.18002466"
                           z3="6.93974"
                           zFract="0.83868725"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10972"
                           xFract="0.35180879"
                           y3="2.91271"
                           yFract="0.32952065"
                           z3="0.19378"
                           zFract="0.02341886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3652"
                           xFract="0.49384373"
                           y3="4.4999"
                           yFract="0.5090826"
                           z3="1.44964"
                           zFract="0.1751931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92985"
                           xFract="0.33145974"
                           y3="3.0747"
                           yFract="0.3478469"
                           z3="2.54831"
                           zFract="0.30797049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08176"
                           xFract="0.4617776"
                           y3="4.41202"
                           yFract="0.49914056"
                           z3="4.19502"
                           zFract="0.50698006"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85248"
                           xFract="0.32270671"
                           y3="2.85516"
                           yFract="0.32300991"
                           z3="5.43014"
                           zFract="0.65624781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10998"
                           xFract="0.46497018"
                           y3="4.40802"
                           yFract="0.49868804"
                           z3="6.82501"
                           zFract="0.8248218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7106"
                           xFract="0.30665555"
                           y3="6.11793"
                           yFract="0.69213354"
                           z3="0.08879"
                           zFract="0.01073052"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.84167"
                           xFract="0.54774772"
                           y3="7.10214"
                           yFract="0.80347917"
                           z3="1.36392"
                           zFract="0.1648336"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.1040"
                           xFract="0.35116167"
                           y3="6.21908"
                           yFract="0.70357684"
                           z3="2.64708"
                           zFract="0.31990712"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51881"
                           xFract="0.51122193"
                           y3="7.22471"
                           yFract="0.81734576"
                           z3="4.39642"
                           zFract="0.53131982"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85779"
                           xFract="0.32330745"
                           y3="5.90481"
                           yFract="0.66802286"
                           z3="5.55765"
                           zFract="0.67165775"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51276"
                           xFract="0.51053748"
                           y3="7.05301"
                           yFract="0.797921"
                           z3="6.93733"
                           zFract="0.83839599"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79414"
                           xFract="0.65550254"
                           y3="0.05191"
                           yFract="0.00587268"
                           z3="0.01543"
                           zFract="0.00186476"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14088"
                           xFract="0.8078619"
                           y3="1.6271"
                           yFract="0.18407705"
                           z3="1.50961"
                           zFract="0.18244065"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02369"
                           xFract="0.68147199"
                           y3="8.6445"
                           yFract="0.97796941"
                           z3="2.84469"
                           zFract="0.34378885"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32599"
                           xFract="0.82880376"
                           y3="1.42757"
                           yFract="0.16150382"
                           z3="4.15448"
                           zFract="0.50208068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92364"
                           xFract="0.67015313"
                           y3="0.2623"
                           yFract="0.02967452"
                           z3="5.70668"
                           zFract="0.68966845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26044"
                           xFract="0.82138796"
                           y3="1.82992"
                           yFract="0.20702248"
                           z3="6.95776"
                           zFract="0.84086501"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8507"
                           xFract="0.66190128"
                           y3="3.03294"
                           yFract="0.34312251"
                           z3="8.24341"
                           zFract="0.99623946"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27985"
                           xFract="0.82358385"
                           y3="4.46849"
                           yFract="0.50552913"
                           z3="1.49903"
                           zFract="0.18116202"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79774"
                           xFract="0.65590981"
                           y3="3.18681"
                           yFract="0.36053013"
                           z3="2.98845"
                           zFract="0.36116265"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70877"
                           xFract="0.87210842"
                           y3="4.34745"
                           yFract="0.49183563"
                           z3="3.93141"
                           zFract="0.47512204"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84899"
                           xFract="0.66170783"
                           y3="3.05485"
                           yFract="0.34560123"
                           z3="5.54169"
                           zFract="0.66972894"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58712"
                           xFract="0.85834592"
                           y3="4.30593"
                           yFract="0.48713839"
                           z3="6.83169"
                           zFract="0.8256291"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88833"
                           xFract="0.66615844"
                           y3="5.59263"
                           yFract="0.63270531"
                           z3="8.09742"
                           zFract="0.97859616"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45649"
                           xFract="0.84356749"
                           y3="7.18109"
                           yFract="0.81241094"
                           z3="1.24052"
                           zFract="0.14992036"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79008"
                           xFract="0.65504322"
                           y3="5.76095"
                           yFract="0.65174769"
                           z3="3.05493"
                           zFract="0.36919695"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46329"
                           xFract="0.84433679"
                           y3="7.52197"
                           yFract="0.85097537"
                           z3="4.30261"
                           zFract="0.51998261"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93123"
                           xFract="0.6710118"
                           y3="5.49897"
                           yFract="0.62210937"
                           z3="5.31233"
                           zFract="0.64201014"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19777"
                           xFract="0.81429798"
                           y3="7.23249"
                           yFract="0.81822592"
                           z3="6.81275"
                           zFract="0.82334015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;s2;s7;s2s4s7s8;s9;s4s6s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s24s30s42;;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.364">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56466"
                           xFract="0.96893696"
                           y3="0.02831"
                           yFract="0.00320277"
                           z3="8.06761"
                           zFract="0.97499353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54883"
                           xFract="0.17522221"
                           y3="1.27268"
                           yFract="0.14398081"
                           z3="1.41671"
                           zFract="0.17121342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77839"
                           xFract="0.99311665"
                           y3="0.19941"
                           yFract="0.02255965"
                           z3="2.88551"
                           zFract="0.34872206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68154"
                           xFract="0.19023595"
                           y3="1.36046"
                           yFract="0.15391154"
                           z3="4.06142"
                           zFract="0.49083412"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75544"
                           xFract="0.99052028"
                           y3="0.25116"
                           yFract="0.02841423"
                           z3="5.53162"
                           zFract="0.66851195"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65995"
                           xFract="0.18779343"
                           y3="1.50358"
                           yFract="0.17010298"
                           z3="7.00345"
                           zFract="0.84638678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83734"
                           xFract="0.99978578"
                           y3="3.03004"
                           yFract="0.34279443"
                           z3="0.09731"
                           zFract="0.01176019"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48019"
                           xFract="0.16745683"
                           y3="4.48102"
                           yFract="0.50694667"
                           z3="1.32333"
                           zFract="0.15992818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1191"
                           xFract="0.01347402"
                           y3="2.92355"
                           yFract="0.330747"
                           z3="2.6914"
                           zFract="0.32526332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45484"
                           xFract="0.16458893"
                           y3="4.35397"
                           yFract="0.49257325"
                           z3="4.25322"
                           zFract="0.51401369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14247"
                           xFract="0.01611791"
                           y3="2.95773"
                           yFract="0.33461386"
                           z3="5.44216"
                           zFract="0.65770046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48311"
                           xFract="0.16778717"
                           y3="4.26044"
                           yFract="0.48199202"
                           z3="6.74894"
                           zFract="0.81562853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02494"
                           xFract="0.00282151"
                           y3="5.88075"
                           yFract="0.6653009"
                           z3="8.02896"
                           zFract="0.97032257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28082"
                           xFract="0.1449017"
                           y3="7.68713"
                           yFract="0.86966025"
                           z3="1.16089"
                           zFract="0.14029685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16221"
                           xFract="0.01835114"
                           y3="5.94653"
                           yFract="0.67274272"
                           z3="2.69914"
                           zFract="0.32619872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3724"
                           xFract="0.15526233"
                           y3="7.45926"
                           yFract="0.84388086"
                           z3="4.18226"
                           zFract="0.50543797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06477"
                           xFract="0.00732756"
                           y3="5.81986"
                           yFract="0.65841229"
                           z3="5.43432"
                           zFract="0.65675297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19625"
                           xFract="0.13533413"
                           y3="7.50146"
                           yFract="0.84865503"
                           z3="6.7414"
                           zFract="0.8147173"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0749"
                           xFract="0.34786953"
                           y3="8.54588"
                           yFract="0.96681234"
                           z3="8.1885"
                           zFract="0.98960343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4557"
                           xFract="0.50408217"
                           y3="1.35801"
                           yFract="0.15363436"
                           z3="1.5160"
                           zFract="0.1832129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9844"
                           xFract="0.33763109"
                           y3="8.66874"
                           yFract="0.98071173"
                           z3="2.7499"
                           zFract="0.33233321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34089"
                           xFract="0.49109349"
                           y3="1.48171"
                           yFract="0.16762879"
                           z3="4.13407"
                           zFract="0.49961408"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86433"
                           xFract="0.32404733"
                           y3="8.82936"
                           yFract="0.99888299"
                           z3="5.53462"
                           zFract="0.66887451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64174"
                           xFract="0.52512924"
                           y3="1.59635"
                           yFract="0.18059824"
                           z3="6.93224"
                           zFract="0.83778085"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11401"
                           xFract="0.35229412"
                           y3="2.91944"
                           yFract="0.33028203"
                           z3="0.18177"
                           zFract="0.02196742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35643"
                           xFract="0.49285156"
                           y3="4.49513"
                           yFract="0.50854296"
                           z3="1.45542"
                           zFract="0.17589163"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93013"
                           xFract="0.33149141"
                           y3="3.05884"
                           yFract="0.34605263"
                           z3="2.55574"
                           zFract="0.30886842"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07416"
                           xFract="0.46091779"
                           y3="4.4035"
                           yFract="0.49817668"
                           z3="4.18335"
                           zFract="0.5055697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83563"
                           xFract="0.32080044"
                           y3="2.86042"
                           yFract="0.32360498"
                           z3="5.4397"
                           zFract="0.65740316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11149"
                           xFract="0.46514101"
                           y3="4.41131"
                           yFract="0.49906024"
                           z3="6.81508"
                           zFract="0.82362173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70888"
                           xFract="0.30646096"
                           y3="6.12508"
                           yFract="0.69294244"
                           z3="0.10113"
                           zFract="0.01222185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.82693"
                           xFract="0.54608015"
                           y3="7.0871"
                           yFract="0.80177767"
                           z3="1.36967"
                           zFract="0.1655285"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11008"
                           xFract="0.35184951"
                           y3="6.23124"
                           yFract="0.70495253"
                           z3="2.65423"
                           zFract="0.32077122"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52501"
                           xFract="0.51192335"
                           y3="7.22594"
                           yFract="0.81748491"
                           z3="4.40217"
                           zFract="0.53201472"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85563"
                           xFract="0.32306308"
                           y3="5.90766"
                           yFract="0.66834528"
                           z3="5.56088"
                           zFract="0.67204811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5075"
                           xFract="0.50994241"
                           y3="7.03576"
                           yFract="0.79596947"
                           z3="6.94463"
                           zFract="0.83927822"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7993"
                           xFract="0.6560863"
                           y3="0.04879"
                           yFract="0.00551971"
                           z3="0.01319"
                           zFract="0.00159405"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13838"
                           xFract="0.80757907"
                           y3="1.62482"
                           yFract="0.18381911"
                           z3="1.51902"
                           zFract="0.18357787"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02232"
                           xFract="0.68131699"
                           y3="8.64425"
                           yFract="0.97794113"
                           z3="2.85421"
                           zFract="0.34493937"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33152"
                           xFract="0.82942938"
                           y3="1.44214"
                           yFract="0.16315216"
                           z3="4.1439"
                           zFract="0.50080206"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93958"
                           xFract="0.67195645"
                           y3="0.26198"
                           yFract="0.02963832"
                           z3="5.70122"
                           zFract="0.68900859"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25812"
                           xFract="0.8211255"
                           y3="1.82946"
                           yFract="0.20697043"
                           z3="6.95624"
                           zFract="0.84068132"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85035"
                           xFract="0.66186169"
                           y3="3.03831"
                           yFract="0.34373003"
                           z3="8.26157"
                           zFract="0.99843415"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27517"
                           xFract="0.8230544"
                           y3="4.49362"
                           yFract="0.50837213"
                           z3="1.49461"
                           zFract="0.18062785"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79432"
                           xFract="0.6555229"
                           y3="3.18695"
                           yFract="0.36054597"
                           z3="2.99502"
                           zFract="0.36195666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.71089"
                           xFract="0.87234826"
                           y3="4.35875"
                           yFract="0.49311402"
                           z3="3.93254"
                           zFract="0.4752586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84938"
                           xFract="0.66175195"
                           y3="3.04663"
                           yFract="0.34467129"
                           z3="5.55491"
                           zFract="0.67132662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59534"
                           xFract="0.85927586"
                           y3="4.3095"
                           yFract="0.48754227"
                           z3="6.83003"
                           zFract="0.82542848"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89206"
                           xFract="0.66658042"
                           y3="5.59124"
                           yFract="0.63254806"
                           z3="8.09423"
                           zFract="0.97821064"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47218"
                           xFract="0.84534253"
                           y3="7.17662"
                           yFract="0.81190524"
                           z3="1.24074"
                           zFract="0.14994695"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78464"
                           xFract="0.65442778"
                           y3="5.75736"
                           yFract="0.65134154"
                           z3="3.05395"
                           zFract="0.36907851"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46608"
                           xFract="0.84465242"
                           y3="7.52304"
                           yFract="0.85109642"
                           z3="4.29362"
                           zFract="0.51889615"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94067"
                           xFract="0.67207977"
                           y3="5.51308"
                           yFract="0.62370566"
                           z3="5.31226"
                           zFract="0.64200168"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19431"
                           xFract="0.81390655"
                           y3="7.23434"
                           yFract="0.81843522"
                           z3="6.80949"
                           zFract="0.82294617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;;s2s4s8;s9;s4s6s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18s19;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s7s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s24s30s42;s7;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s43s47;s30s36s43s48;s32s39;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.365">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5514"
                           xFract="0.96743683"
                           y3="0.02346"
                           yFract="0.00265408"
                           z3="8.06095"
                           zFract="0.97418865"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53778"
                           xFract="0.1739721"
                           y3="1.25868"
                           yFract="0.14239696"
                           z3="1.41448"
                           zFract="0.17094392"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79006"
                           xFract="0.9944369"
                           y3="0.20471"
                           yFract="0.02315925"
                           z3="2.89813"
                           zFract="0.35024722"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68265"
                           xFract="0.19036153"
                           y3="1.36447"
                           yFract="0.15436519"
                           z3="4.05035"
                           zFract="0.48949628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75162"
                           xFract="0.99008811"
                           y3="0.25783"
                           yFract="0.02916882"
                           z3="5.53374"
                           zFract="0.66876816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64665"
                           xFract="0.18628878"
                           y3="1.50048"
                           yFract="0.16975228"
                           z3="6.98559"
                           zFract="0.84422835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82828"
                           xFract="0.99876081"
                           y3="3.0285"
                           yFract="0.34262021"
                           z3="0.09322"
                           zFract="0.0112659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49436"
                           xFract="0.16905991"
                           y3="4.47839"
                           yFract="0.50664913"
                           z3="1.33573"
                           zFract="0.16142676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13371"
                           xFract="0.01512688"
                           y3="2.92094"
                           yFract="0.33045173"
                           z3="2.69655"
                           zFract="0.32588571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45672"
                           xFract="0.16480162"
                           y3="4.34318"
                           yFract="0.49135256"
                           z3="4.24798"
                           zFract="0.51338042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13604"
                           xFract="0.01539047"
                           y3="2.93791"
                           yFract="0.33237158"
                           z3="5.4248"
                           zFract="0.65560245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47269"
                           xFract="0.16660834"
                           y3="4.27156"
                           yFract="0.48325005"
                           z3="6.74642"
                           zFract="0.81532398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03667"
                           xFract="0.00414855"
                           y3="5.87836"
                           yFract="0.66503051"
                           z3="8.02234"
                           zFract="0.96952253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28499"
                           xFract="0.14537346"
                           y3="7.68101"
                           yFract="0.86896788"
                           z3="1.15262"
                           zFract="0.13929739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16685"
                           xFract="0.01887607"
                           y3="5.95421"
                           yFract="0.67361157"
                           z3="2.69743"
                           zFract="0.32599206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36763"
                           xFract="0.15472269"
                           y3="7.46332"
                           yFract="0.84434018"
                           z3="4.18889"
                           zFract="0.50623923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07458"
                           xFract="0.00843738"
                           y3="5.8029"
                           yFract="0.65649357"
                           z3="5.4450"
                           zFract="0.65804368"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1889"
                           xFract="0.13450261"
                           y3="7.49596"
                           yFract="0.84803281"
                           z3="6.73146"
                           zFract="0.81351602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06454"
                           xFract="0.34669748"
                           y3="8.5642"
                           yFract="0.96888492"
                           z3="8.16994"
                           zFract="0.9873604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45608"
                           xFract="0.50412516"
                           y3="1.34856"
                           yFract="0.15256526"
                           z3="1.51626"
                           zFract="0.18324432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97915"
                           xFract="0.33703714"
                           y3="8.66886"
                           yFract="0.98072531"
                           z3="2.75668"
                           zFract="0.33315259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3367"
                           xFract="0.49061946"
                           y3="1.4881"
                           yFract="0.1683517"
                           z3="4.15017"
                           zFract="0.50155981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8741"
                           xFract="0.32515263"
                           y3="8.82963"
                           yFract="0.99891354"
                           z3="5.53727"
                           zFract="0.66919477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65159"
                           xFract="0.52624359"
                           y3="1.60139"
                           yFract="0.18116842"
                           z3="6.92508"
                           zFract="0.83691554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11744"
                           xFract="0.35268216"
                           y3="2.92572"
                           yFract="0.3309925"
                           z3="0.16866"
                           zFract="0.02038304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34843"
                           xFract="0.4919465"
                           y3="4.49134"
                           yFract="0.50811419"
                           z3="1.46043"
                           zFract="0.1764971"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92966"
                           xFract="0.33143824"
                           y3="3.0416"
                           yFract="0.34410223"
                           z3="2.56482"
                           zFract="0.30996577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0670"
                           xFract="0.46010777"
                           y3="4.39538"
                           yFract="0.49725805"
                           z3="4.17138"
                           zFract="0.5041231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81993"
                           xFract="0.31902427"
                           y3="2.86474"
                           yFract="0.32409371"
                           z3="5.44989"
                           zFract="0.65863465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11391"
                           xFract="0.46541479"
                           y3="4.4144"
                           yFract="0.49940982"
                           z3="6.80599"
                           zFract="0.82252318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70783"
                           xFract="0.30634217"
                           y3="6.13123"
                           yFract="0.6936382"
                           z3="0.11261"
                           zFract="0.01360924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.81189"
                           xFract="0.54437865"
                           y3="7.07334"
                           yFract="0.80022097"
                           z3="1.37438"
                           zFract="0.16609772"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11422"
                           xFract="0.35231788"
                           y3="6.24235"
                           yFract="0.70620942"
                           z3="2.66208"
                           zFract="0.32171991"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53099"
                           xFract="0.51259988"
                           y3="7.22887"
                           yFract="0.81781639"
                           z3="4.40788"
                           zFract="0.53270479"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85221"
                           xFract="0.32267617"
                           y3="5.91182"
                           yFract="0.66881591"
                           z3="5.56394"
                           zFract="0.67241792"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5025"
                           xFract="0.50937675"
                           y3="7.01982"
                           yFract="0.79416615"
                           z3="6.95106"
                           zFract="0.8400553"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80552"
                           xFract="0.65678998"
                           y3="0.04491"
                           yFract="0.00508076"
                           z3="0.0110"
                           zFract="0.00132938"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13633"
                           xFract="0.80734715"
                           y3="1.62225"
                           yFract="0.18352836"
                           z3="1.52816"
                           zFract="0.18468247"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0201"
                           xFract="0.68106584"
                           y3="8.64446"
                           yFract="0.97796489"
                           z3="2.86311"
                           zFract="0.34601496"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33582"
                           xFract="0.82991585"
                           y3="1.45872"
                           yFract="0.16502788"
                           z3="4.13323"
                           zFract="0.49951256"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95566"
                           xFract="0.67377562"
                           y3="0.25954"
                           yFract="0.02936227"
                           z3="5.69452"
                           zFract="0.68819888"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25737"
                           xFract="0.82104065"
                           y3="1.82741"
                           yFract="0.20673851"
                           z3="6.95456"
                           zFract="0.84047829"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84931"
                           xFract="0.66174403"
                           y3="3.04519"
                           yFract="0.34450838"
                           z3="0.00655"
                           zFract="0.00079159"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27118"
                           xFract="0.822603"
                           y3="4.51856"
                           yFract="0.51119365"
                           z3="1.4897"
                           zFract="0.18003447"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79085"
                           xFract="0.65513033"
                           y3="3.18612"
                           yFract="0.36045207"
                           z3="3.00107"
                           zFract="0.36268781"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.71152"
                           xFract="0.87241954"
                           y3="4.37045"
                           yFract="0.49443767"
                           z3="3.93489"
                           zFract="0.47554261"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84964"
                           xFract="0.66178136"
                           y3="3.03917"
                           yFract="0.34382732"
                           z3="5.56663"
                           zFract="0.67274301"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60231"
                           xFract="0.86006439"
                           y3="4.31337"
                           yFract="0.48798009"
                           z3="6.82804"
                           zFract="0.82518799"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89658"
                           xFract="0.66709178"
                           y3="5.58937"
                           yFract="0.6323365"
                           z3="8.09126"
                           zFract="0.9778517"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4869"
                           xFract="0.84700783"
                           y3="7.17263"
                           yFract="0.81145384"
                           z3="1.2415"
                           zFract="0.15003879"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78053"
                           xFract="0.65396281"
                           y3="5.75396"
                           yFract="0.6509569"
                           z3="3.05149"
                           zFract="0.36878121"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46861"
                           xFract="0.84493865"
                           y3="7.52259"
                           yFract="0.85104551"
                           z3="4.28467"
                           zFract="0.51781451"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95085"
                           xFract="0.67323145"
                           y3="5.52747"
                           yFract="0.62533363"
                           z3="5.3144"
                           zFract="0.6422603"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19085"
                           xFract="0.81351511"
                           y3="7.23632"
                           yFract="0.81865922"
                           z3="6.80596"
                           zFract="0.82251955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;;s2s4s8;s9;s4s6s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18s19;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s11s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s7s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s47;s30s36s48;s32s39s44;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.366">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53793"
                           xFract="0.96591294"
                           y3="0.01987"
                           yFract="0.00224793"
                           z3="8.0549"
                           zFract="0.97345749"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52685"
                           xFract="0.17273557"
                           y3="1.24568"
                           yFract="0.14092625"
                           z3="1.41113"
                           zFract="0.17053906"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8016"
                           xFract="0.99574245"
                           y3="0.20876"
                           yFract="0.02361743"
                           z3="2.90915"
                           zFract="0.35157902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68293"
                           xFract="0.19039321"
                           y3="1.36916"
                           yFract="0.15489578"
                           z3="4.03897"
                           zFract="0.48812097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74826"
                           xFract="0.98970799"
                           y3="0.26477"
                           yFract="0.02995395"
                           z3="5.53653"
                           zFract="0.66910534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63243"
                           xFract="0.18468004"
                           y3="1.49707"
                           yFract="0.1693665"
                           z3="6.96866"
                           zFract="0.84218231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81983"
                           xFract="0.99780484"
                           y3="3.02603"
                           yFract="0.34234077"
                           z3="0.08983"
                           zFract="0.01085621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50851"
                           xFract="0.17066073"
                           y3="4.47601"
                           yFract="0.50637988"
                           z3="1.34798"
                           zFract="0.1629072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14868"
                           xFract="0.01682046"
                           y3="2.91723"
                           yFract="0.33003201"
                           z3="2.70104"
                           zFract="0.32642834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45977"
                           xFract="0.16514667"
                           y3="4.33367"
                           yFract="0.49027667"
                           z3="4.24015"
                           zFract="0.51243414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1286"
                           xFract="0.01454877"
                           y3="2.91563"
                           yFract="0.329851"
                           z3="5.40771"
                           zFract="0.65353708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46288"
                           xFract="0.16549851"
                           y3="4.28339"
                           yFract="0.4845884"
                           z3="6.74629"
                           zFract="0.81530827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04873"
                           xFract="0.00551292"
                           y3="5.87567"
                           yFract="0.66472619"
                           z3="8.01707"
                           zFract="0.96888563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28823"
                           xFract="0.14574001"
                           y3="7.67408"
                           yFract="0.86818388"
                           z3="1.1457"
                           zFract="0.13846109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17156"
                           xFract="0.01940892"
                           y3="5.9623"
                           yFract="0.67452681"
                           z3="2.69578"
                           zFract="0.32579265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36303"
                           xFract="0.15420228"
                           y3="7.46732"
                           yFract="0.84479271"
                           z3="4.19523"
                           zFract="0.50700544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08363"
                           xFract="0.00946123"
                           y3="5.78685"
                           yFract="0.65467781"
                           z3="5.45577"
                           zFract="0.65934527"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18281"
                           xFract="0.13381364"
                           y3="7.49051"
                           yFract="0.84741624"
                           z3="6.72208"
                           zFract="0.81238242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0551"
                           xFract="0.34562952"
                           y3="8.5838"
                           yFract="0.9711023"
                           z3="8.1514"
                           zFract="0.98511979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45668"
                           xFract="0.50419304"
                           y3="1.33945"
                           yFract="0.15153463"
                           z3="1.51659"
                           zFract="0.1832842"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97488"
                           xFract="0.33655407"
                           y3="8.66863"
                           yFract="0.98069929"
                           z3="2.76334"
                           zFract="0.33395747"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33304"
                           xFract="0.4902054"
                           y3="1.49415"
                           yFract="0.16903615"
                           z3="4.16587"
                           zFract="0.5034572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88534"
                           xFract="0.32642423"
                           y3="8.82934"
                           yFract="0.99888073"
                           z3="5.54058"
                           zFract="0.6695948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65807"
                           xFract="0.52697669"
                           y3="1.60626"
                           yFract="0.18171938"
                           z3="6.91839"
                           zFract="0.83610704"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11997"
                           xFract="0.35296839"
                           y3="2.93143"
                           yFract="0.33163848"
                           z3="0.15457"
                           zFract="0.01868022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34116"
                           xFract="0.49112403"
                           y3="4.48854"
                           yFract="0.50779742"
                           z3="1.46471"
                           zFract="0.17701435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92849"
                           xFract="0.33130588"
                           y3="3.02295"
                           yFract="0.34199232"
                           z3="2.57532"
                           zFract="0.31123472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06033"
                           xFract="0.45935318"
                           y3="4.38776"
                           yFract="0.49639598"
                           z3="4.15932"
                           zFract="0.50266561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80552"
                           xFract="0.31739404"
                           y3="2.86811"
                           yFract="0.32447497"
                           z3="5.46066"
                           zFract="0.65993624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11725"
                           xFract="0.46579265"
                           y3="4.41729"
                           yFract="0.49973677"
                           z3="6.79775"
                           zFract="0.82152735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70748"
                           xFract="0.30630258"
                           y3="6.13634"
                           yFract="0.6942163"
                           z3="0.12315"
                           zFract="0.01488303"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.79675"
                           xFract="0.54266583"
                           y3="7.06104"
                           yFract="0.79882945"
                           z3="1.37788"
                           zFract="0.1665207"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.1163"
                           xFract="0.35255319"
                           y3="6.2523"
                           yFract="0.70733509"
                           z3="2.67074"
                           zFract="0.3227665"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53675"
                           xFract="0.51325152"
                           y3="7.23347"
                           yFract="0.81833679"
                           z3="4.41357"
                           zFract="0.53339244"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84755"
                           xFract="0.32214897"
                           y3="5.91723"
                           yFract="0.66942795"
                           z3="5.56674"
                           zFract="0.67275631"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49773"
                           xFract="0.50883711"
                           y3="7.00531"
                           yFract="0.7925246"
                           z3="6.95665"
                           zFract="0.84073087"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81273"
                           xFract="0.65760566"
                           y3="0.04025"
                           yFract="0.00455356"
                           z3="0.0089"
                           zFract="0.00107559"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13477"
                           xFract="0.80717067"
                           y3="1.6194"
                           yFract="0.18320593"
                           z3="1.53701"
                           zFract="0.18575201"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01698"
                           xFract="0.68071287"
                           y3="8.64512"
                           yFract="0.97803956"
                           z3="2.87134"
                           zFract="0.34700958"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33887"
                           xFract="0.8302609"
                           y3="1.47721"
                           yFract="0.16711969"
                           z3="4.1225"
                           zFract="0.49821581"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97179"
                           xFract="0.67560044"
                           y3="0.25505"
                           yFract="0.02885431"
                           z3="5.68661"
                           zFract="0.68724293"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25815"
                           xFract="0.82112889"
                           y3="1.82386"
                           yFract="0.2063369"
                           z3="6.95285"
                           zFract="0.84027163"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84768"
                           xFract="0.66155962"
                           y3="3.05342"
                           yFract="0.34543945"
                           z3="0.02725"
                           zFract="0.00329324"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26796"
                           xFract="0.82223872"
                           y3="4.54318"
                           yFract="0.51397896"
                           z3="1.48446"
                           zFract="0.1794012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78741"
                           xFract="0.65474116"
                           y3="3.18436"
                           yFract="0.36025296"
                           z3="3.00653"
                           zFract="0.36334767"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.71071"
                           xFract="0.8723279"
                           y3="4.38246"
                           yFract="0.49579638"
                           z3="3.93831"
                           zFract="0.47595593"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84984"
                           xFract="0.66180399"
                           y3="3.03272"
                           yFract="0.34309762"
                           z3="5.57667"
                           zFract="0.67395637"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60794"
                           xFract="0.86070133"
                           y3="4.31741"
                           yFract="0.48843715"
                           z3="6.82569"
                           zFract="0.82490398"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90186"
                           xFract="0.66768912"
                           y3="5.58704"
                           yFract="0.63207291"
                           z3="8.08852"
                           zFract="0.97752057"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50054"
                           xFract="0.84855095"
                           y3="7.16917"
                           yFract="0.81106241"
                           z3="1.24277"
                           zFract="0.15019228"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77772"
                           xFract="0.65364491"
                           y3="5.75075"
                           yFract="0.65059374"
                           z3="3.04765"
                           zFract="0.36831714"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47099"
                           xFract="0.8452079"
                           y3="7.52056"
                           yFract="0.85081585"
                           z3="4.27585"
                           zFract="0.51674859"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96165"
                           xFract="0.67445328"
                           y3="5.54199"
                           yFract="0.62697631"
                           z3="5.31866"
                           zFract="0.64277513"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18745"
                           xFract="0.81313046"
                           y3="7.23836"
                           yFract="0.81889001"
                           z3="6.80219"
                           zFract="0.82206394"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;;s2s4s8;s9;s4s6s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18s19;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s11s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s7s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s47;s30s36s48;s39s44;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.367">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52436"
                           xFract="0.96437774"
                           y3="0.01748"
                           yFract="0.00197755"
                           z3="8.04953"
                           zFract="0.97280851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51612"
                           xFract="0.17152166"
                           y3="1.23375"
                           yFract="0.13957658"
                           z3="1.4066"
                           zFract="0.1699916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81289"
                           xFract="0.99701971"
                           y3="0.2115"
                           yFract="0.02392741"
                           z3="2.91856"
                           zFract="0.35271625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68252"
                           xFract="0.19034682"
                           y3="1.37447"
                           yFract="0.15549651"
                           z3="4.02749"
                           zFract="0.48673358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74526"
                           xFract="0.98936859"
                           y3="0.27193"
                           yFract="0.03076398"
                           z3="5.53986"
                           zFract="0.66950778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61728"
                           xFract="0.18296609"
                           y3="1.49335"
                           yFract="0.16894564"
                           z3="6.95277"
                           zFract="0.84026196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81207"
                           xFract="0.99692694"
                           y3="3.0227"
                           yFract="0.34196404"
                           z3="0.08727"
                           zFract="0.01054683"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52258"
                           xFract="0.17225249"
                           y3="4.47386"
                           yFract="0.50613665"
                           z3="1.36005"
                           zFract="0.1643659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16383"
                           xFract="0.01853441"
                           y3="2.91255"
                           yFract="0.32950255"
                           z3="2.70484"
                           zFract="0.32688758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46392"
                           xFract="0.16561617"
                           y3="4.3255"
                           yFract="0.48935239"
                           z3="4.22984"
                           zFract="0.51118815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12027"
                           xFract="0.01360638"
                           y3="2.89122"
                           yFract="0.32708945"
                           z3="5.39099"
                           zFract="0.65151642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45367"
                           xFract="0.16445657"
                           y3="4.29567"
                           yFract="0.48597766"
                           z3="6.74845"
                           zFract="0.81556931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06105"
                           xFract="0.00690671"
                           y3="5.87272"
                           yFract="0.66439245"
                           z3="8.01326"
                           zFract="0.96842518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29048"
                           xFract="0.14599456"
                           y3="7.66647"
                           yFract="0.86732294"
                           z3="1.14012"
                           zFract="0.13778673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1764"
                           xFract="0.01995648"
                           y3="5.97072"
                           yFract="0.67547938"
                           z3="2.69424"
                           zFract="0.32560654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35861"
                           xFract="0.15370224"
                           y3="7.47123"
                           yFract="0.84523505"
                           z3="4.20133"
                           zFract="0.50774264"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09186"
                           xFract="0.0103923"
                           y3="5.77188"
                           yFract="0.65298422"
                           z3="5.46642"
                           zFract="0.66063235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17801"
                           xFract="0.13327061"
                           y3="7.48523"
                           yFract="0.8468189"
                           z3="6.71329"
                           zFract="0.81132012"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04659"
                           xFract="0.34466676"
                           y3="8.60455"
                           yFract="0.97344979"
                           z3="8.13291"
                           zFract="0.98288522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45746"
                           xFract="0.50428128"
                           y3="1.33071"
                           yFract="0.15054586"
                           z3="1.51696"
                           zFract="0.18332892"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97164"
                           xFract="0.33618752"
                           y3="8.66808"
                           yFract="0.98063707"
                           z3="2.76985"
                           zFract="0.33474422"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32992"
                           xFract="0.48985243"
                           y3="1.49983"
                           yFract="0.16967874"
                           z3="4.18115"
                           zFract="0.50530383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89796"
                           xFract="0.32785196"
                           y3="8.82853"
                           yFract="0.99878909"
                           z3="5.5445"
                           zFract="0.67006854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66125"
                           xFract="0.52733645"
                           y3="1.61084"
                           yFract="0.18223752"
                           z3="6.91227"
                           zFract="0.83536742"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12157"
                           xFract="0.3531494"
                           y3="2.93647"
                           yFract="0.33220867"
                           z3="0.13963"
                           zFract="0.01687468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33453"
                           xFract="0.49037397"
                           y3="4.48669"
                           yFract="0.50758813"
                           z3="1.46832"
                           zFract="0.17745063"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92667"
                           xFract="0.33109998"
                           y3="3.00288"
                           yFract="0.33972176"
                           z3="2.58696"
                           zFract="0.31264145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05417"
                           xFract="0.45865629"
                           y3="4.38075"
                           yFract="0.49560293"
                           z3="4.14737"
                           zFract="0.50122142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7925"
                           xFract="0.31592106"
                           y3="2.87056"
                           yFract="0.32475214"
                           z3="5.47196"
                           zFract="0.66130187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12151"
                           xFract="0.46627459"
                           y3="4.4200"
                           yFract="0.50004336"
                           z3="6.79032"
                           zFract="0.82062942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70788"
                           xFract="0.30634783"
                           y3="6.14039"
                           yFract="0.69467449"
                           z3="0.13269"
                           zFract="0.01603596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.78172"
                           xFract="0.54096546"
                           y3="7.05037"
                           yFract="0.79762233"
                           z3="1.38004"
                           zFract="0.16678175"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11622"
                           xFract="0.35254414"
                           y3="6.26102"
                           yFract="0.7083216"
                           z3="2.6803"
                           zFract="0.32392185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54227"
                           xFract="0.51387601"
                           y3="7.2397"
                           yFract="0.81904161"
                           z3="4.41923"
                           zFract="0.53407647"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84169"
                           xFract="0.32148602"
                           y3="5.92379"
                           yFract="0.6701701"
                           z3="5.56916"
                           zFract="0.67304877"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49317"
                           xFract="0.50832122"
                           y3="6.99232"
                           yFract="0.79105502"
                           z3="6.96142"
                           zFract="0.84130734"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82084"
                           xFract="0.65852316"
                           y3="0.03481"
                           yFract="0.00393812"
                           z3="0.0069"
                           zFract="0.00083388"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13371"
                           xFract="0.80705075"
                           y3="1.61628"
                           yFract="0.18285296"
                           z3="1.54555"
                           zFract="0.1867841"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01293"
                           xFract="0.68025468"
                           y3="8.64622"
                           yFract="0.978164"
                           z3="2.87882"
                           zFract="0.34791356"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34065"
                           xFract="0.83046228"
                           y3="1.49749"
                           yFract="0.16941401"
                           z3="4.11173"
                           zFract="0.49691422"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9879"
                           xFract="0.67742299"
                           y3="0.24864"
                           yFract="0.02812914"
                           z3="5.67751"
                           zFract="0.68614317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26032"
                           xFract="0.82137439"
                           y3="1.81896"
                           yFract="0.20578255"
                           z3="6.95127"
                           zFract="0.84008068"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84552"
                           xFract="0.66131526"
                           y3="3.06281"
                           yFract="0.34650176"
                           z3="0.04895"
                           zFract="0.00591575"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26561"
                           xFract="0.82197286"
                           y3="4.56732"
                           yFract="0.51670996"
                           z3="1.47899"
                           zFract="0.17874013"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78408"
                           xFract="0.65436443"
                           y3="3.18172"
                           yFract="0.35995429"
                           z3="3.01137"
                           zFract="0.3639326"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70853"
                           xFract="0.87208127"
                           y3="4.39464"
                           yFract="0.49717433"
                           z3="3.94264"
                           zFract="0.47647922"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85004"
                           xFract="0.66182662"
                           y3="3.02749"
                           yFract="0.34250594"
                           z3="5.58492"
                           zFract="0.67495341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6122"
                           xFract="0.86118327"
                           y3="4.32149"
                           yFract="0.48889873"
                           z3="6.82295"
                           zFract="0.82457284"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90782"
                           xFract="0.66836338"
                           y3="5.58428"
                           yFract="0.63176066"
                           z3="8.08601"
                           zFract="0.97721723"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51303"
                           xFract="0.84996397"
                           y3="7.16627"
                           yFract="0.81073432"
                           z3="1.24453"
                           zFract="0.15040498"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77617"
                           xFract="0.65346956"
                           y3="5.74774"
                           yFract="0.65025321"
                           z3="3.04259"
                           zFract="0.36770562"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47331"
                           xFract="0.84547037"
                           y3="7.51691"
                           yFract="0.85040292"
                           z3="4.26721"
                           zFract="0.51570442"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97299"
                           xFract="0.67573619"
                           y3="5.55651"
                           yFract="0.62861899"
                           z3="5.3249"
                           zFract="0.64352926"/>
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                           id="a54"
                           x3="7.18416"
                           xFract="0.81275826"
                           y3="7.24039"
                           yFract="0.81911967"
                           z3="6.79817"
                           zFract="0.82157811"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;;s2s4s8;s9;s4s6s9s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18s19;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s11s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s7s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s47;s30s36s48;s39s44;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.368">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.51081"
                           xFract="0.9628448"
                           y3="0.01625"
                           yFract="0.00183839"
                           z3="8.04488"
                           zFract="0.97224655"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50563"
                           xFract="0.17033491"
                           y3="1.22297"
                           yFract="0.13835702"
                           z3="1.4008"
                           zFract="0.16929065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82375"
                           xFract="0.99824832"
                           y3="0.21288"
                           yFract="0.02408354"
                           z3="2.92634"
                           zFract="0.35365648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68157"
                           xFract="0.19023935"
                           y3="1.38034"
                           yFract="0.1561606"
                           z3="4.01615"
                           zFract="0.48536311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74252"
                           xFract="0.98905861"
                           y3="0.27923"
                           yFract="0.03158984"
                           z3="5.54362"
                           zFract="0.66996219"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60119"
                           xFract="0.1811458"
                           y3="1.48931"
                           yFract="0.16848859"
                           z3="6.93801"
                           zFract="0.83847817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80505"
                           xFract="0.99613275"
                           y3="3.01858"
                           yFract="0.34149794"
                           z3="0.08561"
                           zFract="0.01034621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53652"
                           xFract="0.17382955"
                           y3="4.47191"
                           yFract="0.50591604"
                           z3="1.3719"
                           zFract="0.165798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17896"
                           xFract="0.0202461"
                           y3="2.90704"
                           yFract="0.3288792"
                           z3="2.70791"
                           zFract="0.3272586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46906"
                           xFract="0.16619767"
                           y3="4.31871"
                           yFract="0.48858422"
                           z3="4.21721"
                           zFract="0.50966178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11124"
                           xFract="0.0125848"
                           y3="2.86507"
                           yFract="0.32413105"
                           z3="5.37477"
                           zFract="0.64955619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44507"
                           xFract="0.16348363"
                           y3="4.30812"
                           yFract="0.48738615"
                           z3="6.7528"
                           zFract="0.81609502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07351"
                           xFract="0.00831633"
                           y3="5.86955"
                           yFract="0.66403382"
                           z3="8.0110"
                           zFract="0.96815205"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29171"
                           xFract="0.14613371"
                           y3="7.65835"
                           yFract="0.86640431"
                           z3="1.13588"
                           zFract="0.13727432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1814"
                           xFract="0.02052214"
                           y3="5.9794"
                           yFract="0.67646137"
                           z3="2.69285"
                           zFract="0.32543855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35437"
                           xFract="0.15322256"
                           y3="7.47504"
                           yFract="0.84566609"
                           z3="4.20721"
                           zFract="0.50845325"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09926"
                           xFract="0.01122948"
                           y3="5.75812"
                           yFract="0.65142752"
                           z3="5.47673"
                           zFract="0.66187834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17451"
                           xFract="0.13287464"
                           y3="7.48025"
                           yFract="0.8462555"
                           z3="6.70514"
                           zFract="0.81033517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03902"
                           xFract="0.34381035"
                           y3="8.62632"
                           yFract="0.97591267"
                           z3="8.11453"
                           zFract="0.98066395"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45841"
                           xFract="0.50438876"
                           y3="1.32235"
                           yFract="0.14960008"
                           z3="1.51732"
                           zFract="0.18337242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96944"
                           xFract="0.33593863"
                           y3="8.66724"
                           yFract="0.98054203"
                           z3="2.77618"
                           zFract="0.33550922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32737"
                           xFract="0.48956394"
                           y3="1.50514"
                           yFract="0.17027947"
                           z3="4.19598"
                           zFract="0.50709607"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91183"
                           xFract="0.3294211"
                           y3="8.8272"
                           yFract="0.99863863"
                           z3="5.54894"
                           zFract="0.67060513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66129"
                           xFract="0.52734097"
                           y3="1.61498"
                           yFract="0.18270589"
                           z3="6.90683"
                           zFract="0.83470998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12219"
                           xFract="0.35321954"
                           y3="2.9408"
                           yFract="0.33269853"
                           z3="0.12398"
                           zFract="0.01498333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32845"
                           xFract="0.48968612"
                           y3="4.48576"
                           yFract="0.50748292"
                           z3="1.47129"
                           zFract="0.17780957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92429"
                           xFract="0.33083072"
                           y3="2.98142"
                           yFract="0.33729395"
                           z3="2.59948"
                           zFract="0.31415453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04853"
                           xFract="0.45801822"
                           y3="4.37443"
                           yFract="0.49488793"
                           z3="4.13572"
                           zFract="0.49981348"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78094"
                           xFract="0.31461325"
                           y3="2.87213"
                           yFract="0.32492976"
                           z3="5.48376"
                           zFract="0.66272794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12668"
                           xFract="0.46685948"
                           y3="4.42255"
                           yFract="0.50033184"
                           z3="6.78367"
                           zFract="0.81982575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70905"
                           xFract="0.30648019"
                           y3="6.14336"
                           yFract="0.69501049"
                           z3="0.14117"
                           zFract="0.01706079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.76697"
                           xFract="0.53929676"
                           y3="7.04146"
                           yFract="0.79661432"
                           z3="1.38074"
                           zFract="0.16686634"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.11392"
                           xFract="0.35228394"
                           y3="6.26842"
                           yFract="0.70915877"
                           z3="2.69084"
                           zFract="0.32519564"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54758"
                           xFract="0.51447674"
                           y3="7.24747"
                           yFract="0.81992064"
                           z3="4.42484"
                           zFract="0.53475445"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8347"
                           xFract="0.32069523"
                           y3="5.93142"
                           yFract="0.6710333"
                           z3="5.5711"
                           zFract="0.67328322"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48881"
                           xFract="0.50782797"
                           y3="6.98096"
                           yFract="0.78976984"
                           z3="6.9654"
                           zFract="0.84178833"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82976"
                           xFract="0.6595323"
                           y3="0.02861"
                           yFract="0.00323671"
                           z3="0.00499"
                           zFract="0.00060306"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13319"
                           xFract="0.80699192"
                           y3="1.61288"
                           yFract="0.18246831"
                           z3="1.55375"
                           zFract="0.18777509"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00796"
                           xFract="0.67969242"
                           y3="8.64777"
                           yFract="0.97833935"
                           z3="2.88553"
                           zFract="0.34872448"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34116"
                           xFract="0.83051998"
                           y3="1.51936"
                           yFract="0.17188821"
                           z3="4.10096"
                           zFract="0.49561264"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00386"
                           xFract="0.67922858"
                           y3="0.24045"
                           yFract="0.02720258"
                           z3="5.6673"
                           zFract="0.68490927"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26376"
                           xFract="0.82176356"
                           y3="1.81284"
                           yFract="0.20509018"
                           z3="6.94994"
                           zFract="0.83991995"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84291"
                           xFract="0.66101999"
                           y3="3.07314"
                           yFract="0.34767042"
                           z3="0.07145"
                           zFract="0.00863493"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26422"
                           xFract="0.8218156"
                           y3="4.59085"
                           yFract="0.51937196"
                           z3="1.47343"
                           zFract="0.17806819"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7809"
                           xFract="0.65400467"
                           y3="3.17827"
                           yFract="0.35956398"
                           z3="3.01552"
                           zFract="0.36443414"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70505"
                           xFract="0.87168757"
                           y3="4.40687"
                           yFract="0.49855793"
                           z3="3.94771"
                           zFract="0.47709194"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8503"
                           xFract="0.66185603"
                           y3="3.02369"
                           yFract="0.34207604"
                           z3="5.59127"
                           zFract="0.67572083"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61506"
                           xFract="0.86150683"
                           y3="4.32544"
                           yFract="0.4893456"
                           z3="6.81984"
                           zFract="0.82419699"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9144"
                           xFract="0.66910779"
                           y3="5.58115"
                           yFract="0.63140656"
                           z3="8.0837"
                           zFract="0.97693806"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52429"
                           xFract="0.85123784"
                           y3="7.16399"
                           yFract="0.81047638"
                           z3="1.24677"
                           zFract="0.15067569"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77582"
                           xFract="0.65342996"
                           y3="5.74496"
                           yFract="0.64993871"
                           z3="3.03647"
                           zFract="0.36696601"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47565"
                           xFract="0.8457351"
                           y3="7.51162"
                           yFract="0.84980445"
                           z3="4.25881"
                           zFract="0.51468926"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98474"
                           xFract="0.67706549"
                           y3="5.57093"
                           yFract="0.63025035"
                           z3="5.33299"
                           zFract="0.64450696"/>
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                           id="a54"
                           x3="7.18104"
                           xFract="0.81240528"
                           y3="7.24234"
                           yFract="0.81934027"
                           z3="6.79393"
                           zFract="0.8210657"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;;s2s4s8;s9;s4s6s9s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18s19;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s11s12s22s24s28;s12s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s20;s3s7s37;s32s34;s3s5s38;s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s28s30s40s42s45;s42s47;s30s36s48;s39s44;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.369">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49739"
                           xFract="0.96132657"
                           y3="0.01612"
                           yFract="0.00182369"
                           z3="8.04099"
                           zFract="0.97177643"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49546"
                           xFract="0.16918435"
                           y3="1.21336"
                           yFract="0.13726982"
                           z3="1.39368"
                           zFract="0.16843018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83402"
                           xFract="0.99941019"
                           y3="0.21287"
                           yFract="0.0240824"
                           z3="2.93251"
                           zFract="0.35440214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68022"
                           xFract="0.19008662"
                           y3="1.38667"
                           yFract="0.15687672"
                           z3="4.00518"
                           zFract="0.48403735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73995"
                           xFract="0.98876786"
                           y3="0.28661"
                           yFract="0.03242476"
                           z3="5.54764"
                           zFract="0.67044802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58417"
                           xFract="0.17922029"
                           y3="1.48496"
                           yFract="0.16799647"
                           z3="6.92449"
                           zFract="0.83684424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79883"
                           xFract="0.99542907"
                           y3="3.01374"
                           yFract="0.34095038"
                           z3="0.08492"
                           zFract="0.01026282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55029"
                           xFract="0.17538738"
                           y3="4.47011"
                           yFract="0.5057124"
                           z3="1.38352"
                           zFract="0.16720231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19387"
                           xFract="0.0219329"
                           y3="2.90084"
                           yFract="0.32817778"
                           z3="2.71022"
                           zFract="0.32753777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47507"
                           xFract="0.16687759"
                           y3="4.31328"
                           yFract="0.48796991"
                           z3="4.20246"
                           zFract="0.5078792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1017"
                           xFract="0.01150552"
                           y3="2.83764"
                           yFract="0.32102784"
                           z3="5.35915"
                           zFract="0.64766847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43716"
                           xFract="0.16258876"
                           y3="4.32045"
                           yFract="0.48878107"
                           z3="6.75923"
                           zFract="0.8168721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08601"
                           xFract="0.00973048"
                           y3="5.86621"
                           yFract="0.66365596"
                           z3="8.01039"
                           zFract="0.96807833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29193"
                           xFract="0.1461586"
                           y3="7.64986"
                           yFract="0.86544382"
                           z3="1.13294"
                           zFract="0.13691901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18661"
                           xFract="0.02111156"
                           y3="5.98824"
                           yFract="0.67746146"
                           z3="2.69168"
                           zFract="0.32529716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35034"
                           xFract="0.15276664"
                           y3="7.47875"
                           yFract="0.84608581"
                           z3="4.21293"
                           zFract="0.50914453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1058"
                           xFract="0.01196936"
                           y3="5.7457"
                           yFract="0.65002243"
                           z3="5.48648"
                           zFract="0.66305666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17231"
                           xFract="0.13262575"
                           y3="7.47572"
                           yFract="0.84574302"
                           z3="6.6977"
                           zFract="0.80943603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03235"
                           xFract="0.34305576"
                           y3="8.64897"
                           yFract="0.97847511"
                           z3="8.09633"
                           zFract="0.97846443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4595"
                           xFract="0.50451207"
                           y3="1.31438"
                           yFract="0.14869841"
                           z3="1.51764"
                           zFract="0.1834111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96828"
                           xFract="0.3358074"
                           y3="8.66615"
                           yFract="0.98041872"
                           z3="2.78229"
                           zFract="0.33624763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32539"
                           xFract="0.48933994"
                           y3="1.51007"
                           yFract="0.17083721"
                           z3="4.21032"
                           zFract="0.5088291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92682"
                           xFract="0.33111695"
                           y3="8.8254"
                           yFract="0.99843499"
                           z3="5.55383"
                           zFract="0.6711961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65834"
                           xFract="0.52700723"
                           y3="1.61855"
                           yFract="0.18310977"
                           z3="6.90213"
                           zFract="0.83414197"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12183"
                           xFract="0.35317881"
                           y3="2.94433"
                           yFract="0.33309789"
                           z3="0.10775"
                           zFract="0.01302189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32281"
                           xFract="0.48904806"
                           y3="4.48569"
                           yFract="0.507475"
                           z3="1.47371"
                           zFract="0.17810203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92143"
                           xFract="0.33050716"
                           y3="2.95864"
                           yFract="0.33471681"
                           z3="2.61259"
                           zFract="0.31573891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04342"
                           xFract="0.45744012"
                           y3="4.3689"
                           yFract="0.49426231"
                           z3="4.12455"
                           zFract="0.49846356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77089"
                           xFract="0.31347628"
                           y3="2.87289"
                           yFract="0.32501574"
                           z3="5.49599"
                           zFract="0.66420597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13273"
                           xFract="0.46754393"
                           y3="4.42496"
                           yFract="0.50060449"
                           z3="6.77774"
                           zFract="0.81910909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71103"
                           xFract="0.3067042"
                           y3="6.14523"
                           yFract="0.69522205"
                           z3="0.14854"
                           zFract="0.01795148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.75263"
                           xFract="0.53767445"
                           y3="7.03441"
                           yFract="0.79581674"
                           z3="1.3799"
                           zFract="0.16676483"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10934"
                           xFract="0.3517658"
                           y3="6.27443"
                           yFract="0.7098387"
                           z3="2.70243"
                           zFract="0.32659632"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55269"
                           xFract="0.51505484"
                           y3="7.25669"
                           yFract="0.82096372"
                           z3="4.43039"
                           zFract="0.53542519"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82666"
                           xFract="0.31978565"
                           y3="5.94001"
                           yFract="0.6720051"
                           z3="5.57249"
                           zFract="0.67345121"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48466"
                           xFract="0.50735847"
                           y3="6.97129"
                           yFract="0.78867585"
                           z3="6.96864"
                           zFract="0.84217989"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8394"
                           xFract="0.66062289"
                           y3="0.02169"
                           yFract="0.00245383"
                           z3="0.00318"
                           zFract="0.00038431"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13321"
                           xFract="0.80699418"
                           y3="1.6092"
                           yFract="0.18205198"
                           z3="1.56157"
                           zFract="0.18872016"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00206"
                           xFract="0.67902494"
                           y3="8.64974"
                           yFract="0.97856222"
                           z3="2.89146"
                           zFract="0.34944114"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3404"
                           xFract="0.830434"
                           y3="1.54261"
                           yFract="0.17451853"
                           z3="4.09018"
                           zFract="0.49430984"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01958"
                           xFract="0.68100701"
                           y3="0.23068"
                           yFract="0.02609729"
                           z3="5.65604"
                           zFract="0.68354846"/>
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                           id="a42"
                           x3="7.26826"
                           xFract="0.82227266"
                           y3="1.80566"
                           yFract="0.20427789"
                           z3="6.94896"
                           zFract="0.83980151"/>
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                           id="a43"
                           x3="5.83995"
                           xFract="0.66068511"
                           y3="3.08419"
                           yFract="0.34892053"
                           z3="0.09454"
                           zFract="0.01142543"/>
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                           id="a44"
                           x3="7.26391"
                           xFract="0.82178053"
                           y3="4.61363"
                           yFract="0.5219491"
                           z3="1.4679"
                           zFract="0.17739988"/>
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                           x3="5.77793"
                           xFract="0.65366867"
                           y3="3.17406"
                           yFract="0.3590877"
                           z3="3.01891"
                           zFract="0.36484383"/>
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                           id="a46"
                           x3="7.70041"
                           xFract="0.87116264"
                           y3="4.4190"
                           yFract="0.49993023"
                           z3="3.95337"
                           zFract="0.47777597"/>
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                           x3="5.85072"
                           xFract="0.66190355"
                           y3="3.02143"
                           yFract="0.34182036"
                           z3="5.59566"
                           zFract="0.67625137"/>
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                           id="a48"
                           x3="7.61651"
                           xFract="0.86167087"
                           y3="4.32912"
                           yFract="0.48976192"
                           z3="6.81636"
                           zFract="0.82377642"/>
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                           x3="5.92151"
                           xFract="0.66991216"
                           y3="5.57776"
                           yFract="0.63102304"
                           z3="8.08158"
                           zFract="0.97668185"/>
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                           id="a50"
                           x3="7.53425"
                           xFract="0.85236463"
                           y3="7.16236"
                           yFract="0.81029198"
                           z3="1.24944"
                           zFract="0.15099837"/>
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                           x3="5.7766"
                           xFract="0.6535182"
                           y3="5.74244"
                           yFract="0.64965362"
                           z3="3.02951"
                           zFract="0.36612487"/>
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                           id="a52"
                           x3="7.47809"
                           xFract="0.84601114"
                           y3="7.50469"
                           yFract="0.84902045"
                           z3="4.25066"
                           zFract="0.51370431"/>
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                           id="a53"
                           x3="5.9968"
                           xFract="0.67842987"
                           y3="5.58516"
                           yFract="0.63186022"
                           z3="5.34274"
                           zFract="0.64568527"/>
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                           id="a54"
                           x3="7.17817"
                           xFract="0.81208059"
                           y3="7.24416"
                           yFract="0.81954617"
                           z3="6.78953"
                           zFract="0.82053394"/>
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                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.370">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48423"
                           xFract="0.95983775"
                           y3="0.01702"
                           yFract="0.00192551"
                           z3="8.03793"
                           zFract="0.97140662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48565"
                           xFract="0.16807453"
                           y3="1.20496"
                           yFract="0.13631951"
                           z3="1.38521"
                           zFract="0.16740655"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00426"
                           xFract="0.00048194"
                           y3="0.21147"
                           yFract="0.02392402"
                           z3="2.93711"
                           zFract="0.35495807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6786"
                           xFract="0.18990334"
                           y3="1.39333"
                           yFract="0.15763018"
                           z3="3.99482"
                           zFract="0.48278532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73744"
                           xFract="0.9884839"
                           y3="0.29393"
                           yFract="0.03325288"
                           z3="5.55178"
                           zFract="0.67094835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56624"
                           xFract="0.17719183"
                           y3="1.48031"
                           yFract="0.1674704"
                           z3="6.91227"
                           zFract="0.83536742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79343"
                           xFract="0.99481816"
                           y3="3.00825"
                           yFract="0.34032928"
                           z3="0.08526"
                           zFract="0.01030391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56386"
                           xFract="0.17692258"
                           y3="4.46844"
                           yFract="0.50552347"
                           z3="1.39488"
                           zFract="0.1685752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20836"
                           xFract="0.02357218"
                           y3="2.89407"
                           yFract="0.32741187"
                           z3="2.71172"
                           zFract="0.32771905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48184"
                           xFract="0.1676435"
                           y3="4.30922"
                           yFract="0.4875106"
                           z3="4.18583"
                           zFract="0.50586942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09186"
                           xFract="0.0103923"
                           y3="2.80938"
                           yFract="0.31783073"
                           z3="5.34422"
                           zFract="0.64586413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43003"
                           xFract="0.16178213"
                           y3="4.33235"
                           yFract="0.49012734"
                           z3="6.76759"
                           zFract="0.81788243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09843"
                           xFract="0.01113558"
                           y3="5.86276"
                           yFract="0.66326566"
                           z3="8.01151"
                           zFract="0.96821369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29117"
                           xFract="0.14607262"
                           y3="7.64117"
                           yFract="0.8644607"
                           z3="1.13127"
                           zFract="0.13671719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19203"
                           xFract="0.02172473"
                           y3="5.99716"
                           yFract="0.67847059"
                           z3="2.69077"
                           zFract="0.32518718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34652"
                           xFract="0.15233448"
                           y3="7.48235"
                           yFract="0.84649308"
                           z3="4.2185"
                           zFract="0.50981768"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11147"
                           xFract="0.01261082"
                           y3="5.73477"
                           yFract="0.64878589"
                           z3="5.49543"
                           zFract="0.66413829"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1714"
                           xFract="0.1325228"
                           y3="7.47176"
                           yFract="0.84529501"
                           z3="6.69104"
                           zFract="0.80863115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02657"
                           xFract="0.34240186"
                           y3="8.67233"
                           yFract="0.98111788"
                           z3="8.07838"
                           zFract="0.97629512"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46073"
                           xFract="0.50465122"
                           y3="1.30682"
                           yFract="0.14784314"
                           z3="1.51787"
                           zFract="0.18343889"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96816"
                           xFract="0.33579382"
                           y3="8.66485"
                           yFract="0.98027165"
                           z3="2.78817"
                           zFract="0.33695825"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32401"
                           xFract="0.48918382"
                           y3="1.5146"
                           yFract="0.1713497"
                           z3="4.22416"
                           zFract="0.51050171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94277"
                           xFract="0.3329214"
                           y3="8.82317"
                           yFract="0.9981827"
                           z3="5.55909"
                           zFract="0.67183178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65264"
                           xFract="0.52636238"
                           y3="1.62143"
                           yFract="0.18343559"
                           z3="6.89823"
                           zFract="0.83367065"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12046"
                           xFract="0.35302382"
                           y3="2.94705"
                           yFract="0.33340561"
                           z3="0.09109"
                           zFract="0.01100848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31749"
                           xFract="0.4884462"
                           y3="4.48642"
                           yFract="0.50755758"
                           z3="1.47564"
                           zFract="0.17833528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91824"
                           xFract="0.33014627"
                           y3="2.93464"
                           yFract="0.33200164"
                           z3="2.6260"
                           zFract="0.31735954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03885"
                           xFract="0.4569231"
                           y3="4.36423"
                           yFract="0.49373399"
                           z3="4.1140"
                           zFract="0.49718856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76237"
                           xFract="0.31251239"
                           y3="2.87294"
                           yFract="0.32502139"
                           z3="5.5086"
                           zFract="0.66572992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13964"
                           xFract="0.46832568"
                           y3="4.42728"
                           yFract="0.50086696"
                           z3="6.77248"
                           zFract="0.8184734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71383"
                           xFract="0.30702097"
                           y3="6.1460"
                           yFract="0.69530916"
                           z3="0.15474"
                           zFract="0.01870077"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.7388"
                           xFract="0.53610983"
                           y3="7.02929"
                           yFract="0.79523751"
                           z3="1.37749"
                           zFract="0.16647357"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.10248"
                           xFract="0.35098971"
                           y3="6.27899"
                           yFract="0.71035458"
                           z3="2.71511"
                           zFract="0.32812874"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55761"
                           xFract="0.51561145"
                           y3="7.26722"
                           yFract="0.822155"
                           z3="4.43583"
                           zFract="0.53608263"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81766"
                           xFract="0.31876746"
                           y3="5.94941"
                           yFract="0.67306854"
                           z3="5.57326"
                           zFract="0.67354427"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48072"
                           xFract="0.50691273"
                           y3="6.96338"
                           yFract="0.78778098"
                           z3="6.97117"
                           zFract="0.84248565"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84965"
                           xFract="0.66178249"
                           y3="0.0141"
                           yFract="0.00159516"
                           z3="0.00146"
                           zFract="0.00017645"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13377"
                           xFract="0.80705753"
                           y3="1.60525"
                           yFract="0.18160511"
                           z3="1.56894"
                           zFract="0.18961085"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99526"
                           xFract="0.67825564"
                           y3="8.65213"
                           yFract="0.97883261"
                           z3="2.89659"
                           zFract="0.35006111"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33837"
                           xFract="0.83020434"
                           y3="1.56696"
                           yFract="0.17727329"
                           z3="4.07939"
                           zFract="0.49300584"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03493"
                           xFract="0.68274359"
                           y3="0.21953"
                           yFract="0.02483586"
                           z3="5.64382"
                           zFract="0.68207164"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27363"
                           xFract="0.82288017"
                           y3="1.79759"
                           yFract="0.20336492"
                           z3="6.94842"
                           zFract="0.83973625"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83669"
                           xFract="0.6603163"
                           y3="3.0957"
                           yFract="0.35022267"
                           z3="0.11801"
                           zFract="0.01426184"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.26478"
                           xFract="0.82187896"
                           y3="4.63552"
                           yFract="0.52442556"
                           z3="1.46252"
                           zFract="0.17674969"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77519"
                           xFract="0.65335869"
                           y3="3.16916"
                           yFract="0.35853335"
                           z3="3.02148"
                           zFract="0.36515442"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6947"
                           xFract="0.87051666"
                           y3="4.43092"
                           yFract="0.50127876"
                           z3="3.9595"
                           zFract="0.4785168"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85134"
                           xFract="0.66197369"
                           y3="3.0208"
                           yFract="0.34174909"
                           z3="5.59809"
                           zFract="0.67654504"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61659"
                           xFract="0.86167992"
                           y3="4.33236"
                           yFract="0.49012847"
                           z3="6.81256"
                           zFract="0.82331718"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92904"
                           xFract="0.67076404"
                           y3="5.57419"
                           yFract="0.63061916"
                           z3="8.0796"
                           zFract="0.97644256"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54287"
                           xFract="0.85333983"
                           y3="7.16144"
                           yFract="0.8101879"
                           z3="1.25252"
                           zFract="0.15137059"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77842"
                           xFract="0.6537241"
                           y3="5.74025"
                           yFract="0.64940586"
                           z3="3.02189"
                           zFract="0.36520397"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48068"
                           xFract="0.84630415"
                           y3="7.49614"
                           yFract="0.84805317"
                           z3="4.24279"
                           zFract="0.5127532"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00905"
                           xFract="0.67981573"
                           y3="5.59914"
                           yFract="0.6334418"
                           z3="5.35394"
                           zFract="0.64703882"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17564"
                           xFract="0.81179437"
                           y3="7.24578"
                           yFract="0.81972945"
                           z3="6.7850"
                           zFract="0.81998648"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.371">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.47149"
                           xFract="0.95839645"
                           y3="0.01884"
                           yFract="0.00213141"
                           z3="8.03576"
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                     <atom elementType="Cu"
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                           x3="1.47626"
                           xFract="0.16701222"
                           y3="1.19776"
                           yFract="0.13550496"
                           z3="1.37534"
                           zFract="0.16621374"/>
                     <atom elementType="Cu"
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                           x3="0.01279"
                           xFract="0.00144696"
                           y3="0.20867"
                           yFract="0.02360725"
                           z3="2.94018"
                           zFract="0.35532909"/>
                     <atom elementType="Cu"
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                           x3="1.67684"
                           xFract="0.18970423"
                           y3="1.40017"
                           yFract="0.15840401"
                           z3="3.98531"
                           zFract="0.48163601"/>
                     <atom elementType="Cu"
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                           x3="8.73487"
                           xFract="0.98819315"
                           y3="0.30105"
                           yFract="0.03405838"
                           z3="5.55584"
                           zFract="0.67143901"/>
                     <atom elementType="Cu"
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                           x3="1.54745"
                           xFract="0.17506608"
                           y3="1.47536"
                           yFract="0.1669104"
                           z3="6.90144"
                           zFract="0.83405858"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78887"
                           xFract="0.99430228"
                           y3="3.0022"
                           yFract="0.33964483"
                           z3="0.08664"
                           zFract="0.01047069"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57722"
                           xFract="0.17843402"
                           y3="4.46685"
                           yFract="0.50534359"
                           z3="1.40599"
                           zFract="0.16991788"/>
                     <atom elementType="Cu"
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                           x3="0.22225"
                           xFract="0.02514358"
                           y3="2.88687"
                           yFract="0.32659732"
                           z3="2.71236"
                           zFract="0.32779639"/>
                     <atom elementType="Cu"
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                           x3="1.48924"
                           xFract="0.16848067"
                           y3="4.3065"
                           yFract="0.48720288"
                           z3="4.16759"
                           zFract="0.50366506"/>
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                           id="a11"
                           x3="0.08195"
                           xFract="0.00927117"
                           y3="2.78082"
                           yFract="0.31459968"
                           z3="5.33006"
                           zFract="0.64415286"/>
                     <atom elementType="Cu"
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                           x3="1.42379"
                           xFract="0.16107618"
                           y3="4.34353"
                           yFract="0.49139216"
                           z3="6.77776"
                           zFract="0.8191115"/>
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                           y3="5.85924"
                           yFract="0.66286743"
                           z3="8.01443"
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                           xFract="0.14587916"
                           y3="7.6324"
                           yFract="0.86346853"
                           z3="1.1308"
                           zFract="0.13666038"/>
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                           xFract="0.02236619"
                           y3="6.00605"
                           yFract="0.67947634"
                           z3="2.69017"
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                           yFract="0.64772698"
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                           xFract="0.34184412"
                           y3="8.69627"
                           yFract="0.98382626"
                           z3="8.06082"
                           zFract="0.97417294"/>
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                           xFract="0.50480282"
                           y3="1.29968"
                           yFract="0.14703537"
                           z3="1.51796"
                           zFract="0.18344977"/>
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                           xFract="0.33589564"
                           y3="8.6634"
                           yFract="0.98010761"
                           z3="2.79376"
                           zFract="0.33763381"/>
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                           xFract="0.48909897"
                           y3="1.51872"
                           yFract="0.1718158"
                           z3="4.23746"
                           zFract="0.51210905"/>
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                           xFract="0.33482089"
                           y3="8.82054"
                           yFract="0.99788517"
                           z3="5.56464"
                           zFract="0.67250251"/>
                     <atom elementType="Cu"
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                           xFract="0.52543583"
                           y3="1.62352"
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                           z3="6.89515"
                           zFract="0.83329842"/>
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                           y3="4.48786"
                           yFract="0.50772049"
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                           y3="2.90955"
                           yFract="0.32916316"
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                           xFract="0.45646718"
                           y3="4.36048"
                           yFract="0.49330974"
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                           zFract="0.49600541"/>
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                           yFract="0.32495804"
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                           z3="6.76783"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s9;s4s6s9s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s11s12s22s24s28;s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s18s28s30s34;s19s30s34s35;s1s24;s7;s32s34;s5s38;s5s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39;s28s30s34s36s46s47s48s51s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.372">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.45928"
                           xFract="0.95701511"
                           y3="0.02149"
                           yFract="0.00243121"
                           z3="8.03453"
                           zFract="0.97099572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46732"
                           xFract="0.16600082"
                           y3="1.19175"
                           yFract="0.13482504"
                           z3="1.36408"
                           zFract="0.16485293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02019"
                           xFract="0.00228413"
                           y3="0.20451"
                           yFract="0.02313662"
                           z3="2.94176"
                           zFract="0.35552003"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67504"
                           xFract="0.18950059"
                           y3="1.40701"
                           yFract="0.15917783"
                           z3="3.9769"
                           zFract="0.48061964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73214"
                           xFract="0.9878843"
                           y3="0.3078"
                           yFract="0.03482202"
                           z3="5.55966"
                           zFract="0.67190067"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52784"
                           xFract="0.17284757"
                           y3="1.47013"
                           yFract="0.16631872"
                           z3="6.89205"
                           zFract="0.83292378"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78516"
                           xFract="0.99388256"
                           y3="2.99566"
                           yFract="0.33890495"
                           z3="0.08909"
                           zFract="0.01076678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59035"
                           xFract="0.17991945"
                           y3="4.46532"
                           yFract="0.5051705"
                           z3="1.41683"
                           zFract="0.17122792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23535"
                           xFract="0.02662561"
                           y3="2.87937"
                           yFract="0.32574883"
                           z3="2.7121"
                           zFract="0.32776497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49715"
                           xFract="0.16937555"
                           y3="4.3051"
                           yFract="0.48704449"
                           z3="4.14804"
                           zFract="0.50130239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07218"
                           xFract="0.00816587"
                           y3="2.75246"
                           yFract="0.31139125"
                           z3="5.31676"
                           zFract="0.64254551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41858"
                           xFract="0.16048677"
                           y3="4.35373"
                           yFract="0.4925461"
                           z3="6.78959"
                           zFract="0.82054119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12248"
                           xFract="0.01385641"
                           y3="5.85573"
                           yFract="0.66247034"
                           z3="8.01922"
                           zFract="0.96914546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2869"
                           xFract="0.14558955"
                           y3="7.62371"
                           yFract="0.86248542"
                           z3="1.13147"
                           zFract="0.13674136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20361"
                           xFract="0.0230348"
                           y3="6.01481"
                           yFract="0.68046737"
                           z3="2.68993"
                           zFract="0.32508566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33959"
                           xFract="0.15155047"
                           y3="7.48932"
                           yFract="0.84728161"
                           z3="4.22934"
                           zFract="0.51112773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12019"
                           xFract="0.01359733"
                           y3="5.71771"
                           yFract="0.64685586"
                           z3="5.51011"
                           zFract="0.66591241"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1733"
                           xFract="0.13273775"
                           y3="7.46604"
                           yFract="0.8446479"
                           z3="6.68039"
                           zFract="0.80734406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01752"
                           xFract="0.34137802"
                           y3="8.72061"
                           yFract="0.98657989"
                           z3="8.04377"
                           zFract="0.9721124"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46353"
                           xFract="0.50496799"
                           y3="1.29298"
                           yFract="0.14627739"
                           z3="1.51786"
                           zFract="0.18343768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97095"
                           xFract="0.33610946"
                           y3="8.66184"
                           yFract="0.97993112"
                           z3="2.79906"
                           zFract="0.33827433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32316"
                           xFract="0.48908766"
                           y3="1.52241"
                           yFract="0.17223326"
                           z3="4.25023"
                           zFract="0.51365234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97701"
                           xFract="0.33679504"
                           y3="8.81757"
                           yFract="0.99754917"
                           z3="5.57042"
                           zFract="0.67320104"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63405"
                           xFract="0.52425926"
                           y3="1.62476"
                           yFract="0.18381232"
                           z3="6.89289"
                           zFract="0.83302529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11464"
                           xFract="0.35236539"
                           y3="2.94997"
                           yFract="0.33373595"
                           z3="0.05704"
                           zFract="0.00689345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30727"
                           xFract="0.48728999"
                           y3="4.48996"
                           yFract="0.50795807"
                           z3="1.47831"
                           zFract="0.17865795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91144"
                           xFract="0.32937698"
                           y3="2.88354"
                           yFract="0.32622059"
                           z3="2.6525"
                           zFract="0.32056214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03132"
                           xFract="0.45607122"
                           y3="4.3577"
                           yFract="0.49299524"
                           z3="4.0953"
                           zFract="0.49492861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74983"
                           xFract="0.31109372"
                           y3="2.87132"
                           yFract="0.32483812"
                           z3="5.53472"
                           zFract="0.6688866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15583"
                           xFract="0.47015728"
                           y3="4.43186"
                           yFract="0.5013851"
                           z3="6.76373"
                           zFract="0.81741594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72186"
                           xFract="0.30792941"
                           y3="6.14425"
                           yFract="0.69511118"
                           z3="0.16348"
                           zFract="0.01975702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.71294"
                           xFract="0.53318424"
                           y3="7.02497"
                           yFract="0.79474878"
                           z3="1.36801"
                           zFract="0.16532789"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.08214"
                           xFract="0.34868861"
                           y3="6.28367"
                           yFract="0.71088404"
                           z3="2.74369"
                           zFract="0.33158271"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56701"
                           xFract="0.51667489"
                           y3="7.29162"
                           yFract="0.82491542"
                           z3="4.4462"
                           zFract="0.53733587"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79726"
                           xFract="0.31645957"
                           y3="5.97011"
                           yFract="0.67541037"
                           z3="5.57278"
                           zFract="0.67348626"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47353"
                           xFract="0.50609931"
                           y3="6.95299"
                           yFract="0.78660554"
                           z3="6.97426"
                           zFract="0.84285909"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87155"
                           xFract="0.66426009"
                           y3="8.8364"
                           yFract="0.99967944"
                           z3="8.27275"
                           zFract="0.99978528"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13657"
                           xFract="0.8073743"
                           y3="1.59653"
                           yFract="0.1806186"
                           z3="1.58215"
                           zFract="0.19120731"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97912"
                           xFract="0.67642969"
                           y3="8.65813"
                           yFract="0.9795114"
                           z3="2.90454"
                           zFract="0.35102189"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33055"
                           xFract="0.82931965"
                           y3="1.61778"
                           yFract="0.18302266"
                           z3="4.05772"
                           zFract="0.49038696"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0640"
                           xFract="0.68603234"
                           y3="0.19399"
                           yFract="0.02194647"
                           z3="5.61685"
                           zFract="0.67881224"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28593"
                           xFract="0.8242717"
                           y3="1.77956"
                           yFract="0.20132515"
                           z3="6.9488"
                           zFract="0.83978217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82957"
                           xFract="0.6595108"
                           y3="3.11919"
                           yFract="0.35288015"
                           z3="0.1653"
                           zFract="0.01997697"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27053"
                           xFract="0.82252946"
                           y3="4.67602"
                           yFract="0.52900741"
                           z3="1.45267"
                           zFract="0.17555929"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77039"
                           xFract="0.65281565"
                           y3="3.1577"
                           yFract="0.35723686"
                           z3="3.02384"
                           zFract="0.36543963"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.68064"
                           xFract="0.86892602"
                           y3="4.45359"
                           yFract="0.50384346"
                           z3="3.97261"
                           zFract="0.48010118"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85341"
                           xFract="0.66220787"
                           y3="3.02453"
                           yFract="0.34217107"
                           z3="5.59724"
                           zFract="0.67644232"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61276"
                           xFract="0.86124662"
                           y3="4.33698"
                           yFract="0.49065114"
                           z3="6.8042"
                           zFract="0.82230685"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9449"
                           xFract="0.67255832"
                           y3="5.56703"
                           yFract="0.62980913"
                           z3="8.07591"
                           zFract="0.97599661"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55586"
                           xFract="0.85480941"
                           y3="7.16195"
                           yFract="0.81024559"
                           z3="1.25977"
                           zFract="0.15224677"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7848"
                           xFract="0.65444589"
                           y3="5.73706"
                           yFract="0.64904497"
                           z3="3.0055"
                           zFract="0.36322319"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4865"
                           xFract="0.84696258"
                           y3="7.47435"
                           yFract="0.84558803"
                           z3="4.22785"
                           zFract="0.51094765"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03347"
                           xFract="0.68257842"
                           y3="5.62613"
                           yFract="0.63649523"
                           z3="5.37986"
                           zFract="0.65017133"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17199"
                           xFract="0.81138144"
                           y3="7.24823"
                           yFract="0.82000662"
                           z3="6.77586"
                           zFract="0.81888188"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s9;s4s6s9s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s8s20;s25;s2s4s8s9s10s20s22s25s26;s10s26s27;s4s6s10s11s12s22s24s28;s28s29;s8s14s26;s26s31;s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s19s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39;s30s34s36s46s47s48s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.373">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.44774"
                           xFract="0.95570956"
                           y3="0.02485"
                           yFract="0.00281133"
                           z3="8.03431"
                           zFract="0.97096913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45889"
                           xFract="0.16504712"
                           y3="1.1869"
                           yFract="0.13427635"
                           z3="1.35141"
                           zFract="0.16332173"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02631"
                           xFract="0.0029765"
                           y3="0.19904"
                           yFract="0.02251779"
                           z3="2.94193"
                           zFract="0.35554058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67326"
                           xFract="0.18929922"
                           y3="1.41362"
                           yFract="0.15992563"
                           z3="3.96982"
                           zFract="0.479764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72913"
                           xFract="0.98754377"
                           y3="0.31395"
                           yFract="0.03551779"
                           z3="5.56305"
                           zFract="0.67231036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50751"
                           xFract="0.17054759"
                           y3="1.46464"
                           yFract="0.16569763"
                           z3="6.88417"
                           zFract="0.83197145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78229"
                           xFract="0.99355787"
                           y3="2.98873"
                           yFract="0.33812095"
                           z3="0.0926"
                           zFract="0.01119097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60323"
                           xFract="0.18137659"
                           y3="4.46381"
                           yFract="0.50499967"
                           z3="1.42739"
                           zFract="0.17250413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24747"
                           xFract="0.02799677"
                           y3="2.8717"
                           yFract="0.32488111"
                           z3="2.71089"
                           zFract="0.32761874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50546"
                           xFract="0.17031567"
                           y3="4.30497"
                           yFract="0.48702979"
                           z3="4.12746"
                           zFract="0.49881524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0628"
                           xFract="0.00710469"
                           y3="2.72484"
                           yFract="0.30826655"
                           z3="5.30441"
                           zFract="0.64105298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41454"
                           xFract="0.16002971"
                           y3="4.36268"
                           yFract="0.49355863"
                           z3="6.80292"
                           zFract="0.82215216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13383"
                           xFract="0.01514045"
                           y3="5.85228"
                           yFract="0.66208003"
                           z3="8.0259"
                           zFract="0.96995276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28356"
                           xFract="0.14521169"
                           y3="7.61523"
                           yFract="0.86152606"
                           z3="1.13319"
                           zFract="0.13694922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20977"
                           xFract="0.0237317"
                           y3="6.02335"
                           yFract="0.68143352"
                           z3="2.69008"
                           zFract="0.32510379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3365"
                           xFract="0.15120089"
                           y3="7.49274"
                           yFract="0.84766852"
                           z3="4.23466"
                           zFract="0.51177066"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12326"
                           xFract="0.01394465"
                           y3="5.71172"
                           yFract="0.6461782"
                           z3="5.5155"
                           zFract="0.66656381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1760"
                           xFract="0.13304321"
                           y3="7.46449"
                           yFract="0.84447254"
                           z3="6.67658"
                           zFract="0.80688362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01419"
                           xFract="0.34100129"
                           y3="8.74518"
                           yFract="0.98935954"
                           z3="8.02738"
                           zFract="0.97013162"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46509"
                           xFract="0.50514448"
                           y3="1.28673"
                           yFract="0.14557031"
                           z3="1.51751"
                           zFract="0.18339538"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97381"
                           xFract="0.33643302"
                           y3="8.66022"
                           yFract="0.97974785"
                           z3="2.80401"
                           zFract="0.33887256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32373"
                           xFract="0.48915214"
                           y3="1.52565"
                           yFract="0.17259981"
                           z3="4.26242"
                           zFract="0.51512554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99498"
                           xFract="0.33882802"
                           y3="8.81431"
                           yFract="0.99718035"
                           z3="5.57634"
                           zFract="0.67391649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62178"
                           xFract="0.52287113"
                           y3="1.6251"
                           yFract="0.18385078"
                           z3="6.89143"
                           zFract="0.83284885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11018"
                           xFract="0.35186083"
                           y3="2.95017"
                           yFract="0.33375858"
                           z3="0.03993"
                           zFract="0.00482565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30212"
                           xFract="0.48670736"
                           y3="4.49266"
                           yFract="0.50826353"
                           z3="1.4792"
                           zFract="0.17876551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90818"
                           xFract="0.32900817"
                           y3="2.85683"
                           yFract="0.32319884"
                           z3="2.66501"
                           zFract="0.32207401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02836"
                           xFract="0.45573635"
                           y3="4.3559"
                           yFract="0.4927916"
                           z3="4.08735"
                           zFract="0.49396783"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74572"
                           xFract="0.31062874"
                           y3="2.8699"
                           yFract="0.32467747"
                           z3="5.54811"
                           zFract="0.67050482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16498"
                           xFract="0.47119244"
                           y3="4.43421"
                           yFract="0.50165096"
                           z3="6.76011"
                           zFract="0.81697845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72704"
                           xFract="0.30851544"
                           y3="6.14177"
                           yFract="0.69483061"
                           z3="0.16596"
                           zFract="0.02005674"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.70093"
                           xFract="0.53182553"
                           y3="7.02575"
                           yFract="0.79483702"
                           z3="1.36108"
                           zFract="0.16449038"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06887"
                           xFract="0.34718734"
                           y3="6.28379"
                           yFract="0.71089761"
                           z3="2.75951"
                           zFract="0.3334946"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57153"
                           xFract="0.51718625"
                           y3="7.30513"
                           yFract="0.82644383"
                           z3="4.45102"
                           zFract="0.53791838"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78615"
                           xFract="0.31520267"
                           y3="5.98109"
                           yFract="0.67665256"
                           z3="5.57147"
                           zFract="0.67332794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47031"
                           xFract="0.50573503"
                           y3="6.95057"
                           yFract="0.78633176"
                           z3="6.97489"
                           zFract="0.84293522"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88298"
                           xFract="0.66555318"
                           y3="8.82719"
                           yFract="0.99863749"
                           z3="8.27122"
                           zFract="0.99960038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13881"
                           xFract="0.80762772"
                           y3="1.59175"
                           yFract="0.18007783"
                           z3="1.58784"
                           zFract="0.19189496"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96992"
                           xFract="0.67538888"
                           y3="8.6617"
                           yFract="0.97991528"
                           z3="2.9074"
                           zFract="0.35136753"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32476"
                           xFract="0.82866461"
                           y3="1.6436"
                           yFract="0.18594372"
                           z3="4.04678"
                           zFract="0.48906483"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.07751"
                           xFract="0.68756075"
                           y3="0.1801"
                           yFract="0.02037507"
                           z3="5.60229"
                           zFract="0.67705262"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29234"
                           xFract="0.82499687"
                           y3="1.76999"
                           yFract="0.20024248"
                           z3="6.94975"
                           zFract="0.83989698"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82582"
                           xFract="0.65908656"
                           y3="3.13069"
                           yFract="0.35418116"
                           z3="0.18874"
                           zFract="0.02280976"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.27564"
                           xFract="0.82310757"
                           y3="4.69437"
                           yFract="0.53108338"
                           z3="1.44841"
                           zFract="0.17504445"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76826"
                           xFract="0.65257468"
                           y3="3.15135"
                           yFract="0.35651847"
                           z3="3.02347"
                           zFract="0.36539492"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67254"
                           xFract="0.86800965"
                           y3="4.4641"
                           yFract="0.50503248"
                           z3="3.97937"
                           zFract="0.48091814"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85493"
                           xFract="0.66237983"
                           y3="3.02882"
                           yFract="0.34265641"
                           z3="5.59413"
                           zFract="0.67606646"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60903"
                           xFract="0.86082464"
                           y3="4.33806"
                           yFract="0.49077332"
                           z3="6.79978"
                           zFract="0.82177268"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.95295"
                           xFract="0.67346903"
                           y3="5.56371"
                           yFract="0.62943354"
                           z3="8.0741"
                           zFract="0.97577787"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56017"
                           xFract="0.85529701"
                           y3="7.16348"
                           yFract="0.81041869"
                           z3="1.26387"
                           zFract="0.15274227"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78911"
                           xFract="0.65493348"
                           y3="5.73622"
                           yFract="0.64894993"
                           z3="2.99709"
                           zFract="0.36220682"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48977"
                           xFract="0.84733252"
                           y3="7.46122"
                           yFract="0.8441026"
                           z3="4.22072"
                           zFract="0.51008597"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04533"
                           xFract="0.68392016"
                           y3="5.63904"
                           yFract="0.63795577"
                           z3="5.39409"
                           zFract="0.65189106"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17109"
                           xFract="0.81127962"
                           y3="7.24902"
                           yFract="0.820096"
                           z3="6.77141"
                           zFract="0.81834409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s9;s4s6s9s10;s10s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s8s20;s25;s2s4s8s9s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s28;s28s29;s8s14s26;s26s31;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s19s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.374">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.43702"
                           xFract="0.95449679"
                           y3="0.02879"
                           yFract="0.00325707"
                           z3="8.03515"
                           zFract="0.97107065"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45098"
                           xFract="0.16415224"
                           y3="1.18318"
                           yFract="0.1338555"
                           z3="1.33739"
                           zFract="0.16162737"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03102"
                           xFract="0.00350935"
                           y3="0.19232"
                           yFract="0.02175754"
                           z3="2.94073"
                           zFract="0.35539555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67153"
                           xFract="0.1891035"
                           y3="1.41974"
                           yFract="0.160618"
                           z3="3.96431"
                           zFract="0.4790981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72575"
                           xFract="0.98716139"
                           y3="0.31929"
                           yFract="0.03612191"
                           z3="5.56583"
                           zFract="0.67264633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48657"
                           xFract="0.16817861"
                           y3="1.45893"
                           yFract="0.16505164"
                           z3="6.87782"
                           zFract="0.83120404"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78025"
                           xFract="0.99332708"
                           y3="2.9815"
                           yFract="0.337303"
                           z3="0.09715"
                           zFract="0.01174085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61587"
                           xFract="0.18280657"
                           y3="4.46227"
                           yFract="0.50482545"
                           z3="1.43765"
                           zFract="0.17374408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25845"
                           xFract="0.02923896"
                           y3="2.86397"
                           yFract="0.3240066"
                           z3="2.70868"
                           zFract="0.32735165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51406"
                           xFract="0.17128861"
                           y3="4.30608"
                           yFract="0.48715536"
                           z3="4.10613"
                           zFract="0.49623745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05401"
                           xFract="0.00611026"
                           y3="2.69845"
                           yFract="0.305281"
                           z3="5.29309"
                           zFract="0.63968493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41178"
                           xFract="0.15971747"
                           y3="4.3702"
                           yFract="0.49440939"
                           z3="6.8176"
                           zFract="0.82392628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14453"
                           xFract="0.01635097"
                           y3="5.84897"
                           yFract="0.66170557"
                           z3="8.0345"
                           zFract="0.9709921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27958"
                           xFract="0.14476142"
                           y3="7.60709"
                           yFract="0.86060516"
                           z3="1.13589"
                           zFract="0.13727553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21616"
                           xFract="0.02445461"
                           y3="6.03154"
                           yFract="0.68236007"
                           z3="2.69068"
                           zFract="0.3251763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3337"
                           xFract="0.15088412"
                           y3="7.49618"
                           yFract="0.8480577"
                           z3="4.23993"
                           zFract="0.51240756"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12553"
                           xFract="0.01420146"
                           y3="5.70745"
                           yFract="0.64569513"
                           z3="5.51944"
                           zFract="0.66703997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17977"
                           xFract="0.13346972"
                           y3="7.46394"
                           yFract="0.84441032"
                           z3="6.67392"
                           zFract="0.80656215"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01161"
                           xFract="0.34070941"
                           y3="8.76983"
                           yFract="0.99214824"
                           z3="8.01182"
                           zFract="0.96825115"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46676"
                           xFract="0.50533341"
                           y3="1.28093"
                           yFract="0.14491415"
                           z3="1.51684"
                           zFract="0.18331441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97759"
                           xFract="0.33686066"
                           y3="8.65861"
                           yFract="0.97956571"
                           z3="2.80859"
                           zFract="0.33942606"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32501"
                           xFract="0.48929695"
                           y3="1.52844"
                           yFract="0.17291545"
                           z3="4.27402"
                           zFract="0.51652743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01328"
                           xFract="0.34089834"
                           y3="8.81081"
                           yFract="0.99678439"
                           z3="5.58233"
                           zFract="0.6746404"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60797"
                           xFract="0.52130878"
                           y3="1.62455"
                           yFract="0.18378856"
                           z3="6.8907"
                           zFract="0.83276062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10466"
                           xFract="0.35123634"
                           y3="2.94956"
                           yFract="0.33368957"
                           z3="0.02294"
                           zFract="0.00277236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29679"
                           xFract="0.48610437"
                           y3="4.49588"
                           yFract="0.50862781"
                           z3="1.47989"
                           zFract="0.1788489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90528"
                           xFract="0.32868008"
                           y3="2.82965"
                           yFract="0.32012391"
                           z3="2.67663"
                           zFract="0.32347832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02594"
                           xFract="0.45546257"
                           y3="4.35509"
                           yFract="0.49269996"
                           z3="4.08045"
                           zFract="0.49313395"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74296"
                           xFract="0.3103165"
                           y3="2.86821"
                           yFract="0.32448628"
                           z3="5.56161"
                           zFract="0.67213633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17475"
                           xFract="0.47229774"
                           y3="4.43669"
                           yFract="0.50193153"
                           z3="6.75692"
                           zFract="0.81659293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73292"
                           xFract="0.30918065"
                           y3="6.13827"
                           yFract="0.69443465"
                           z3="0.16718"
                           zFract="0.02020418"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.68952"
                           xFract="0.53053469"
                           y3="7.02842"
                           yFract="0.79513908"
                           z3="1.35287"
                           zFract="0.16349817"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05375"
                           xFract="0.34547679"
                           y3="6.28249"
                           yFract="0.71075054"
                           z3="2.77623"
                           zFract="0.33551526"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57597"
                           xFract="0.51768855"
                           y3="7.31924"
                           yFract="0.82804012"
                           z3="4.4555"
                           zFract="0.5384598"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77462"
                           xFract="0.31389826"
                           y3="5.99229"
                           yFract="0.67791964"
                           z3="5.56944"
                           zFract="0.67308261"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46738"
                           xFract="0.50540355"
                           y3="6.95001"
                           yFract="0.7862684"
                           z3="6.97497"
                           zFract="0.84294489"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89457"
                           xFract="0.66686438"
                           y3="8.81758"
                           yFract="0.9975503"
                           z3="8.26974"
                           zFract="0.99942152"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14158"
                           xFract="0.8079411"
                           y3="1.58671"
                           yFract="0.17950765"
                           z3="1.59281"
                           zFract="0.1924956"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96008"
                           xFract="0.67427566"
                           y3="8.6656"
                           yFract="0.9803565"
                           z3="2.90956"
                           zFract="0.35162857"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31772"
                           xFract="0.82786816"
                           y3="1.66923"
                           yFract="0.1888433"
                           z3="4.03574"
                           zFract="0.48773062"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.09022"
                           xFract="0.68899866"
                           y3="0.16579"
                           yFract="0.01875615"
                           z3="5.58714"
                           zFract="0.6752217"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29856"
                           xFract="0.82570055"
                           y3="1.76032"
                           yFract="0.19914849"
                           z3="6.95119"
                           zFract="0.84007101"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82204"
                           xFract="0.65865892"
                           y3="3.14177"
                           yFract="0.35543467"
                           z3="0.21184"
                           zFract="0.02560146"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28236"
                           xFract="0.82386782"
                           y3="4.71127"
                           yFract="0.53299531"
                           z3="1.44471"
                           zFract="0.1745973"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76625"
                           xFract="0.65234729"
                           y3="3.14476"
                           yFract="0.35577293"
                           z3="3.02195"
                           zFract="0.36521122"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6639"
                           xFract="0.86703219"
                           y3="4.47391"
                           yFract="0.5061423"
                           z3="3.98614"
                           zFract="0.48173632"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85678"
                           xFract="0.66258913"
                           y3="3.03461"
                           yFract="0.34331144"
                           z3="5.58941"
                           zFract="0.67549604"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60424"
                           xFract="0.86028274"
                           y3="4.33817"
                           yFract="0.49078577"
                           z3="6.79533"
                           zFract="0.82123489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96092"
                           xFract="0.67437069"
                           y3="5.56074"
                           yFract="0.62909753"
                           z3="8.07226"
                           zFract="0.9755555"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56296"
                           xFract="0.85561265"
                           y3="7.16592"
                           yFract="0.81069473"
                           z3="1.26827"
                           zFract="0.15327402"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7940"
                           xFract="0.6554867"
                           y3="5.7360"
                           yFract="0.64892505"
                           z3="2.98875"
                           zFract="0.36119891"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49328"
                           xFract="0.84772961"
                           y3="7.44669"
                           yFract="0.84245879"
                           z3="4.21377"
                           zFract="0.50924605"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05673"
                           xFract="0.68520987"
                           y3="5.65151"
                           yFract="0.63936652"
                           z3="5.40887"
                           zFract="0.65367727"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17096"
                           xFract="0.81126491"
                           y3="7.2495"
                           yFract="0.8201503"
                           z3="6.76718"
                           zFract="0.81783288"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s8s20;s8s25;s2s4s8s9s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s28;s28s29;s8s14s26;s26s31;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s19s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.375">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.42727"
                           xFract="0.95339375"
                           y3="0.03316"
                           yFract="0.00375146"
                           z3="8.03712"
                           zFract="0.97130873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44363"
                           xFract="0.16332072"
                           y3="1.18052"
                           yFract="0.13355457"
                           z3="1.32207"
                           zFract="0.15977591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03424"
                           xFract="0.00387364"
                           y3="0.18445"
                           yFract="0.02086719"
                           z3="2.93823"
                           zFract="0.35509342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66986"
                           xFract="0.18891457"
                           y3="1.4251"
                           yFract="0.16122439"
                           z3="3.96057"
                           zFract="0.47864611"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72189"
                           xFract="0.9867247"
                           y3="0.32356"
                           yFract="0.03660498"
                           z3="5.56782"
                           zFract="0.67288683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46513"
                           xFract="0.16575306"
                           y3="1.45306"
                           yFract="0.16438756"
                           z3="6.87305"
                           zFract="0.83062757"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77902"
                           xFract="0.99318793"
                           y3="2.97407"
                           yFract="0.33646243"
                           z3="0.10271"
                           zFract="0.01241279"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62824"
                           xFract="0.18420602"
                           y3="4.46067"
                           yFract="0.50464444"
                           z3="1.44761"
                           zFract="0.17494777"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26814"
                           xFract="0.03033521"
                           y3="2.85629"
                           yFract="0.32313775"
                           z3="2.70544"
                           zFract="0.32696009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52286"
                           xFract="0.17228417"
                           y3="4.30838"
                           yFract="0.48741557"
                           z3="4.08433"
                           zFract="0.49360286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04603"
                           xFract="0.00520747"
                           y3="2.6738"
                           yFract="0.30249229"
                           z3="5.28288"
                           zFract="0.63845102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4104"
                           xFract="0.15956135"
                           y3="4.37611"
                           yFract="0.495078"
                           z3="6.83347"
                           zFract="0.82584422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15442"
                           xFract="0.01746984"
                           y3="5.84586"
                           yFract="0.66135372"
                           z3="8.04498"
                           zFract="0.97225863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27508"
                           xFract="0.14425233"
                           y3="7.59941"
                           yFract="0.85973631"
                           z3="1.13946"
                           zFract="0.13770697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22277"
                           xFract="0.02520241"
                           y3="6.03929"
                           yFract="0.68323684"
                           z3="2.69174"
                           zFract="0.32530441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33118"
                           xFract="0.15059903"
                           y3="7.49968"
                           yFract="0.84845366"
                           z3="4.24517"
                           zFract="0.51304083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12703"
                           xFract="0.01437116"
                           y3="5.70488"
                           yFract="0.64540438"
                           z3="5.52186"
                           zFract="0.66733243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18452"
                           xFract="0.13400709"
                           y3="7.46446"
                           yFract="0.84446915"
                           z3="6.6725"
                           zFract="0.80639054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00975"
                           xFract="0.34049898"
                           y3="8.79439"
                           yFract="0.99492677"
                           z3="7.99725"
                           zFract="0.96649033"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46853"
                           xFract="0.50553365"
                           y3="1.2756"
                           yFract="0.14431116"
                           z3="1.51579"
                           zFract="0.18318752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98224"
                           xFract="0.33738672"
                           y3="8.65704"
                           yFract="0.97938809"
                           z3="2.81278"
                           zFract="0.33993243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32702"
                           xFract="0.48952435"
                           y3="1.53075"
                           yFract="0.17317678"
                           z3="4.28499"
                           zFract="0.51785319"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03174"
                           xFract="0.34298675"
                           y3="8.80712"
                           yFract="0.99636694"
                           z3="5.58832"
                           zFract="0.67536431"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59298"
                           xFract="0.51961293"
                           y3="1.62314"
                           yFract="0.18362904"
                           z3="6.89064"
                           zFract="0.83275337"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0981"
                           xFract="0.35049419"
                           y3="2.94816"
                           yFract="0.33353118"
                           z3="0.00622"
                           zFract="0.0007517"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29116"
                           xFract="0.48546743"
                           y3="4.4996"
                           yFract="0.50904866"
                           z3="1.48043"
                           zFract="0.17891416"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90295"
                           xFract="0.32841649"
                           y3="2.80224"
                           yFract="0.31702296"
                           z3="2.68711"
                           zFract="0.32474486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02406"
                           xFract="0.45524988"
                           y3="4.35525"
                           yFract="0.49271806"
                           z3="4.07464"
                           zFract="0.49243179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74146"
                           xFract="0.3101468"
                           y3="2.86638"
                           yFract="0.32427925"
                           z3="5.57515"
                           zFract="0.67377268"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18506"
                           xFract="0.47346413"
                           y3="4.43932"
                           yFract="0.50222907"
                           z3="6.75412"
                           zFract="0.81625454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73943"
                           xFract="0.30991714"
                           y3="6.13378"
                           yFract="0.69392668"
                           z3="0.16712"
                           zFract="0.02019693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.67864"
                           xFract="0.52930381"
                           y3="7.03292"
                           yFract="0.79564817"
                           z3="1.34354"
                           zFract="0.16237062"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03696"
                           xFract="0.3435773"
                           y3="6.27979"
                           yFract="0.71044509"
                           z3="2.79374"
                           zFract="0.3376314"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58033"
                           xFract="0.51818181"
                           y3="7.33374"
                           yFract="0.82968054"
                           z3="4.45958"
                           zFract="0.53895288"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76283"
                           xFract="0.31256443"
                           y3="6.00353"
                           yFract="0.67919124"
                           z3="5.5667"
                           zFract="0.67275147"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46476"
                           xFract="0.50510715"
                           y3="6.95131"
                           yFract="0.78641547"
                           z3="6.97452"
                           zFract="0.84289051"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9062"
                           xFract="0.66818011"
                           y3="8.80766"
                           yFract="0.99642803"
                           z3="8.2683"
                           zFract="0.99924749"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14489"
                           xFract="0.80831556"
                           y3="1.58138"
                           yFract="0.17890465"
                           z3="1.59699"
                           zFract="0.19300077"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94971"
                           xFract="0.67310248"
                           y3="8.6698"
                           yFract="0.98083165"
                           z3="2.91106"
                           zFract="0.35180985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30944"
                           xFract="0.82693143"
                           y3="1.69432"
                           yFract="0.19168178"
                           z3="4.02459"
                           zFract="0.48638311"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10205"
                           xFract="0.69033701"
                           y3="0.15129"
                           yFract="0.01711574"
                           z3="5.57149"
                           zFract="0.67333036"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3043"
                           xFract="0.82634993"
                           y3="1.75075"
                           yFract="0.19806582"
                           z3="6.95306"
                           zFract="0.84029701"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81827"
                           xFract="0.65823241"
                           y3="3.15222"
                           yFract="0.35661689"
                           z3="0.23446"
                           zFract="0.02833516"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2908"
                           xFract="0.82482265"
                           y3="4.7266"
                           yFract="0.53472962"
                           z3="1.44165"
                           zFract="0.17422749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76424"
                           xFract="0.65211989"
                           y3="3.13807"
                           yFract="0.35501608"
                           z3="3.01918"
                           zFract="0.36487646"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65485"
                           xFract="0.86600835"
                           y3="4.48291"
                           yFract="0.50716049"
                           z3="3.99284"
                           zFract="0.48254603"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85894"
                           xFract="0.66283349"
                           y3="3.0418"
                           yFract="0.34412486"
                           z3="5.58322"
                           zFract="0.67474796"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59855"
                           xFract="0.85963902"
                           y3="4.33721"
                           yFract="0.49067716"
                           z3="6.79092"
                           zFract="0.82070193"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96866"
                           xFract="0.67524633"
                           y3="5.55826"
                           yFract="0.62881697"
                           z3="8.07035"
                           zFract="0.97532467"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56423"
                           xFract="0.85575633"
                           y3="7.16933"
                           yFract="0.81108051"
                           z3="1.27293"
                           zFract="0.1538372"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79935"
                           xFract="0.65609196"
                           y3="5.73647"
                           yFract="0.64897822"
                           z3="2.98061"
                           zFract="0.36021517"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49703"
                           xFract="0.84815386"
                           y3="7.43084"
                           yFract="0.84066565"
                           z3="4.20695"
                           zFract="0.50842183"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06749"
                           xFract="0.68642717"
                           y3="5.66348"
                           yFract="0.64072071"
                           z3="5.42395"
                           zFract="0.65549973"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17175"
                           xFract="0.81135429"
                           y3="7.24968"
                           yFract="0.82017066"
                           z3="6.76326"
                           zFract="0.81735914"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s8s20;s8s25;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s28s29;s8s14s26;s26s31;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s19s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.376">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.41862"
                           xFract="0.95241516"
                           y3="0.03784"
                           yFract="0.00428091"
                           z3="8.04027"
                           zFract="0.97168942"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43686"
                           xFract="0.16255482"
                           y3="1.17886"
                           yFract="0.13336677"
                           z3="1.30552"
                           zFract="0.15777579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0359"
                           xFract="0.00406144"
                           y3="0.17553"
                           yFract="0.01985806"
                           z3="2.93448"
                           zFract="0.35464022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66819"
                           xFract="0.18872564"
                           y3="1.42942"
                           yFract="0.16171312"
                           z3="3.95883"
                           zFract="0.47843583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71745"
                           xFract="0.98622239"
                           y3="0.32648"
                           yFract="0.03693533"
                           z3="5.56888"
                           zFract="0.67301493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44333"
                           xFract="0.16328678"
                           y3="1.44708"
                           yFract="0.16371103"
                           z3="6.86989"
                           zFract="0.83024568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77855"
                           xFract="0.99313476"
                           y3="2.96652"
                           yFract="0.33560829"
                           z3="0.10925"
                           zFract="0.01320317"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64034"
                           xFract="0.18557491"
                           y3="4.45899"
                           yFract="0.50445437"
                           z3="1.45724"
                           zFract="0.17611158"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27642"
                           xFract="0.03127194"
                           y3="2.84875"
                           yFract="0.32228473"
                           z3="2.70114"
                           zFract="0.32644042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53177"
                           xFract="0.17329218"
                           y3="4.31181"
                           yFract="0.48780361"
                           z3="4.06232"
                           zFract="0.49094289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03904"
                           xFract="0.00441667"
                           y3="2.65134"
                           yFract="0.29995135"
                           z3="5.27386"
                           zFract="0.63736093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41045"
                           xFract="0.159567"
                           y3="4.38031"
                           yFract="0.49555315"
                           z3="6.85036"
                           zFract="0.82788542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16339"
                           xFract="0.01848463"
                           y3="5.84301"
                           yFract="0.6610313"
                           z3="8.0573"
                           zFract="0.97374754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27021"
                           xFract="0.14370137"
                           y3="7.59228"
                           yFract="0.85892968"
                           z3="1.1438"
                           zFract="0.13823147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22957"
                           xFract="0.02597171"
                           y3="6.0465"
                           yFract="0.68405253"
                           z3="2.69331"
                           zFract="0.32549415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32895"
                           xFract="0.15034675"
                           y3="7.50332"
                           yFract="0.84886546"
                           z3="4.25039"
                           zFract="0.51367168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12785"
                           xFract="0.01446392"
                           y3="5.70399"
                           yFract="0.64530369"
                           z3="5.52278"
                           zFract="0.66744362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19016"
                           xFract="0.13464516"
                           y3="7.4661"
                           yFract="0.84465469"
                           z3="6.67243"
                           zFract="0.80638208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00856"
                           xFract="0.34036435"
                           y3="8.81871"
                           yFract="0.99767814"
                           z3="7.98384"
                           zFract="0.96486969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47041"
                           xFract="0.50574634"
                           y3="1.27073"
                           yFract="0.1437602"
                           z3="1.5143"
                           zFract="0.18300745"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98772"
                           xFract="0.33800668"
                           y3="8.65556"
                           yFract="0.97922065"
                           z3="2.81655"
                           zFract="0.34038805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32978"
                           xFract="0.48983659"
                           y3="1.5326"
                           yFract="0.17338607"
                           z3="4.29532"
                           zFract="0.5191016"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05018"
                           xFract="0.34507291"
                           y3="8.80329"
                           yFract="0.99593364"
                           z3="5.59424"
                           zFract="0.67607976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57718"
                           xFract="0.51782544"
                           y3="1.62092"
                           yFract="0.18337789"
                           z3="6.89115"
                           zFract="0.83281501"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09051"
                           xFract="0.34963552"
                           y3="2.94603"
                           yFract="0.33329021"
                           z3="8.26441"
                           zFract="0.99877737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28516"
                           xFract="0.48478864"
                           y3="4.50376"
                           yFract="0.50951929"
                           z3="1.48089"
                           zFract="0.17896975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90141"
                           xFract="0.32824226"
                           y3="2.7749"
                           yFract="0.31392994"
                           z3="2.69619"
                           zFract="0.3258422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02274"
                           xFract="0.45510055"
                           y3="4.35634"
                           yFract="0.49284138"
                           z3="4.06995"
                           zFract="0.49186499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74111"
                           xFract="0.31010721"
                           y3="2.8645"
                           yFract="0.32406656"
                           z3="5.58864"
                           zFract="0.67540298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19582"
                           xFract="0.47468143"
                           y3="4.44217"
                           yFract="0.50255149"
                           z3="6.75166"
                           zFract="0.81595725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74647"
                           xFract="0.31071359"
                           y3="6.12837"
                           yFract="0.69331464"
                           z3="0.16581"
                           zFract="0.02003861"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.66824"
                           xFract="0.52812724"
                           y3="7.03916"
                           yFract="0.79635412"
                           z3="1.33328"
                           zFract="0.16113067"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0187"
                           xFract="0.34151151"
                           y3="6.27578"
                           yFract="0.70999143"
                           z3="2.81189"
                           zFract="0.33982488"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58464"
                           xFract="0.51866941"
                           y3="7.34839"
                           yFract="0.83133792"
                           z3="4.46318"
                           zFract="0.53938795"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75097"
                           xFract="0.31122269"
                           y3="6.01465"
                           yFract="0.68044927"
                           z3="5.56327"
                           zFract="0.67233695"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46247"
                           xFract="0.50484807"
                           y3="6.95444"
                           yFract="0.78676958"
                           z3="6.97357"
                           zFract="0.8427757"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91777"
                           xFract="0.66948905"
                           y3="8.79752"
                           yFract="0.99528087"
                           z3="8.2669"
                           zFract="0.99907829"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14872"
                           xFract="0.80874886"
                           y3="1.57576"
                           yFract="0.17826885"
                           z3="1.6003"
                           zFract="0.19340079"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93889"
                           xFract="0.67187839"
                           y3="8.67427"
                           yFract="0.98133735"
                           z3="2.91194"
                           zFract="0.3519162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29997"
                           xFract="0.82586007"
                           y3="1.71855"
                           yFract="0.19442297"
                           z3="4.01332"
                           zFract="0.4850211"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.11296"
                           xFract="0.69157128"
                           y3="0.13684"
                           yFract="0.01548098"
                           z3="5.55544"
                           zFract="0.67139067"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30932"
                           xFract="0.82691785"
                           y3="1.7415"
                           yFract="0.19701935"
                           z3="6.95531"
                           zFract="0.84056893"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81457"
                           xFract="0.65781383"
                           y3="3.16189"
                           yFract="0.35771088"
                           z3="0.25646"
                           zFract="0.03099392"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3010"
                           xFract="0.8259766"
                           y3="4.74026"
                           yFract="0.53627501"
                           z3="1.43928"
                           zFract="0.17394107"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76214"
                           xFract="0.65188232"
                           y3="3.13145"
                           yFract="0.35426714"
                           z3="3.01506"
                           zFract="0.36437855"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64549"
                           xFract="0.86494943"
                           y3="4.4910"
                           yFract="0.50807573"
                           z3="3.99937"
                           zFract="0.4833352"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86139"
                           xFract="0.66311066"
                           y3="3.05024"
                           yFract="0.34507969"
                           z3="5.57573"
                           zFract="0.67384277"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59211"
                           xFract="0.85891045"
                           y3="4.3351"
                           yFract="0.49043845"
                           z3="6.78665"
                           zFract="0.82018589"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97606"
                           xFract="0.67608351"
                           y3="5.55639"
                           yFract="0.62860541"
                           z3="8.06839"
                           zFract="0.9750878"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56397"
                           xFract="0.85572691"
                           y3="7.17373"
                           yFract="0.81157829"
                           z3="1.27786"
                           zFract="0.154433"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8050"
                           xFract="0.65673115"
                           y3="5.73772"
                           yFract="0.64911963"
                           z3="2.97276"
                           zFract="0.35926647"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50099"
                           xFract="0.84860186"
                           y3="7.41376"
                           yFract="0.83873336"
                           z3="4.20021"
                           zFract="0.50760728"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07744"
                           xFract="0.68755283"
                           y3="5.67492"
                           yFract="0.64201494"
                           z3="5.43908"
                           zFract="0.65732823"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17358"
                           xFract="0.81156132"
                           y3="7.2496"
                           yFract="0.82016161"
                           z3="6.75978"
                           zFract="0.81693857"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s18;;s14s16;s4;s16s18s19;s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s25s28s29;s8s14s26;s26s31;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s19s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.377">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.41119"
                           xFract="0.95157459"
                           y3="0.04266"
                           yFract="0.00482621"
                           z3="8.04464"
                           zFract="0.97221754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43068"
                           xFract="0.16185566"
                           y3="1.17814"
                           yFract="0.13328531"
                           z3="1.28784"
                           zFract="0.15563911"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03598"
                           xFract="0.00407049"
                           y3="0.16566"
                           yFract="0.01874144"
                           z3="2.92954"
                           zFract="0.35404321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66646"
                           xFract="0.18852992"
                           y3="1.43239"
                           yFract="0.16204912"
                           z3="3.95925"
                           zFract="0.47848658"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71233"
                           xFract="0.98564316"
                           y3="0.32781"
                           yFract="0.03708579"
                           z3="5.56885"
                           zFract="0.67301131"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42131"
                           xFract="0.16079562"
                           y3="1.44108"
                           yFract="0.16303224"
                           z3="6.86834"
                           zFract="0.83005835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77881"
                           xFract="0.99316417"
                           y3="2.95894"
                           yFract="0.33475075"
                           z3="0.11669"
                           zFract="0.01410232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65216"
                           xFract="0.18691213"
                           y3="4.45718"
                           yFract="0.5042496"
                           z3="1.46649"
                           zFract="0.17722947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28318"
                           xFract="0.03203671"
                           y3="2.84142"
                           yFract="0.32145547"
                           z3="2.69579"
                           zFract="0.32579386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54072"
                           xFract="0.17430471"
                           y3="4.31629"
                           yFract="0.48831044"
                           z3="4.04035"
                           zFract="0.48828775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03317"
                           xFract="0.00375259"
                           y3="2.63147"
                           yFract="0.29770342"
                           z3="5.26607"
                           zFract="0.63641948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41196"
                           xFract="0.15973783"
                           y3="4.38274"
                           yFract="0.49582806"
                           z3="6.86807"
                           zFract="0.83002572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1713"
                           xFract="0.01937951"
                           y3="5.84047"
                           yFract="0.66074394"
                           z3="8.0714"
                           zFract="0.97545157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26515"
                           xFract="0.14312893"
                           y3="7.5858"
                           yFract="0.85819658"
                           z3="1.1488"
                           zFract="0.13883574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23652"
                           xFract="0.02675798"
                           y3="6.05309"
                           yFract="0.68479807"
                           z3="2.69538"
                           zFract="0.32574431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3270"
                           xFract="0.15012614"
                           y3="7.50717"
                           yFract="0.84930102"
                           z3="4.25558"
                           zFract="0.5142989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12807"
                           xFract="0.01448881"
                           y3="5.70467"
                           yFract="0.64538062"
                           z3="5.52224"
                           zFract="0.66737835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19658"
                           xFract="0.13537147"
                           y3="7.46889"
                           yFract="0.84497032"
                           z3="6.67379"
                           zFract="0.80654644"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00801"
                           xFract="0.34030213"
                           y3="0.0034"
                           yFract="0.00038465"
                           z3="7.97177"
                           zFract="0.963411"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47241"
                           xFract="0.5059726"
                           y3="1.26634"
                           yFract="0.14326355"
                           z3="1.5123"
                           zFract="0.18276574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99395"
                           xFract="0.3387115"
                           y3="8.65421"
                           yFract="0.97906792"
                           z3="2.81989"
                           zFract="0.3407917"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33333"
                           xFract="0.49023821"
                           y3="1.53397"
                           yFract="0.17354107"
                           z3="4.3050"
                           zFract="0.52027145"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06845"
                           xFract="0.34713983"
                           y3="8.79937"
                           yFract="0.99549016"
                           z3="5.60002"
                           zFract="0.67677829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56093"
                           xFract="0.51598705"
                           y3="1.61795"
                           yFract="0.18304189"
                           z3="6.89216"
                           zFract="0.83293707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08192"
                           xFract="0.34866372"
                           y3="2.94321"
                           yFract="0.33297118"
                           z3="8.2486"
                           zFract="0.99686669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27869"
                           xFract="0.48405668"
                           y3="4.50837"
                           yFract="0.51004083"
                           z3="1.48133"
                           zFract="0.17902293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90086"
                           xFract="0.32818004"
                           y3="2.7479"
                           yFract="0.31087537"
                           z3="2.70365"
                           zFract="0.32674376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02196"
                           xFract="0.4550123"
                           y3="4.35832"
                           yFract="0.49306538"
                           z3="4.0664"
                           zFract="0.49143596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74182"
                           xFract="0.31018753"
                           y3="2.86266"
                           yFract="0.3238584"
                           z3="5.60199"
                           zFract="0.67701637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20695"
                           xFract="0.47594059"
                           y3="4.44527"
                           yFract="0.5029022"
                           z3="6.74951"
                           zFract="0.81569741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75395"
                           xFract="0.31155982"
                           y3="6.12207"
                           yFract="0.69260191"
                           z3="0.16324"
                           zFract="0.01972802"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65826"
                           xFract="0.52699818"
                           y3="7.04705"
                           yFract="0.79724673"
                           z3="1.32229"
                           zFract="0.15980249"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99916"
                           xFract="0.33930091"
                           y3="6.27054"
                           yFract="0.70939861"
                           z3="2.83054"
                           zFract="0.34207878"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58889"
                           xFract="0.51915022"
                           y3="7.36296"
                           yFract="0.83298625"
                           z3="4.4662"
                           zFract="0.53975293"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73918"
                           xFract="0.30988886"
                           y3="6.02547"
                           yFract="0.68167336"
                           z3="5.5592"
                           zFract="0.67184508"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46054"
                           xFract="0.50462973"
                           y3="6.95937"
                           yFract="0.78732732"
                           z3="6.97214"
                           zFract="0.84260288"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92915"
                           xFract="0.67077649"
                           y3="8.78724"
                           yFract="0.99411787"
                           z3="8.26553"
                           zFract="0.99891273"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15304"
                           xFract="0.80923759"
                           y3="1.56985"
                           yFract="0.17760024"
                           z3="1.60264"
                           zFract="0.19368359"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92775"
                           xFract="0.6706181"
                           y3="8.67896"
                           yFract="0.98186794"
                           z3="2.91223"
                           zFract="0.35195125"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28936"
                           xFract="0.82465974"
                           y3="1.7416"
                           yFract="0.19703066"
                           z3="4.00194"
                           zFract="0.48364579"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12292"
                           xFract="0.69269807"
                           y3="0.12266"
                           yFract="0.01387677"
                           z3="5.53907"
                           zFract="0.66941231"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31338"
                           xFract="0.82737717"
                           y3="1.73273"
                           yFract="0.19602718"
                           z3="6.95787"
                           zFract="0.84087831"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81099"
                           xFract="0.65740881"
                           y3="3.17062"
                           yFract="0.35869852"
                           z3="0.27775"
                           zFract="0.03356687"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31302"
                           xFract="0.82733644"
                           y3="4.75215"
                           yFract="0.53762015"
                           z3="1.43766"
                           zFract="0.17374529"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75979"
                           xFract="0.65161646"
                           y3="3.12506"
                           yFract="0.35354423"
                           z3="3.0095"
                           zFract="0.3637066"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63592"
                           xFract="0.86386676"
                           y3="4.4981"
                           yFract="0.50887897"
                           z3="4.00569"
                           zFract="0.48409899"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86406"
                           xFract="0.66341273"
                           y3="3.05978"
                           yFract="0.34615897"
                           z3="5.56711"
                           zFract="0.67280102"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58514"
                           xFract="0.85812192"
                           y3="4.33178"
                           yFract="0.49006285"
                           z3="6.7826"
                           zFract="0.81969643"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.98301"
                           xFract="0.67686978"
                           y3="5.55523"
                           yFract="0.62847418"
                           z3="8.06636"
                           zFract="0.97484247"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56215"
                           xFract="0.85552101"
                           y3="7.17914"
                           yFract="0.81219033"
                           z3="1.28305"
                           zFract="0.15506023"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81084"
                           xFract="0.65739184"
                           y3="5.73979"
                           yFract="0.64935382"
                           z3="2.96526"
                           zFract="0.35836007"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50512"
                           xFract="0.8490691"
                           y3="7.39557"
                           yFract="0.83667549"
                           z3="4.1935"
                           zFract="0.50679636"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0864"
                           xFract="0.68856649"
                           y3="5.68577"
                           yFract="0.64324243"
                           z3="5.45406"
                           zFract="0.65913861"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17659"
                           xFract="0.81190185"
                           y3="7.24931"
                           yFract="0.8201288"
                           z3="6.75685"
                           zFract="0.81658447"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s26s31;s8s16s21s26s28s31s32;s21s23s33;s10s12s16s17s18s28s30s34;s23s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.378">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.40513"
                           xFract="0.95088901"
                           y3="0.04749"
                           yFract="0.00537264"
                           z3="8.05027"
                           zFract="0.97289794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42509"
                           xFract="0.16122326"
                           y3="1.17828"
                           yFract="0.13330115"
                           z3="1.26914"
                           zFract="0.15337917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03447"
                           xFract="0.00389966"
                           y3="0.15499"
                           yFract="0.01753433"
                           z3="2.92346"
                           zFract="0.35330843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66458"
                           xFract="0.18831723"
                           y3="1.43377"
                           yFract="0.16220524"
                           z3="3.9620"
                           zFract="0.47881893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70645"
                           xFract="0.98497794"
                           y3="0.3273"
                           yFract="0.0370281"
                           z3="5.56761"
                           zFract="0.67286145"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39922"
                           xFract="0.15829653"
                           y3="1.43513"
                           yFract="0.1623591"
                           z3="6.86841"
                           zFract="0.83006681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77975"
                           xFract="0.99327051"
                           y3="2.95144"
                           yFract="0.33390226"
                           z3="0.12498"
                           zFract="0.01510419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66368"
                           xFract="0.18821541"
                           y3="4.45523"
                           yFract="0.504029"
                           z3="1.47532"
                           zFract="0.1782966"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28836"
                           xFract="0.03262274"
                           y3="2.83438"
                           yFract="0.32065903"
                           z3="2.6894"
                           zFract="0.32502161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54965"
                           xFract="0.17531497"
                           y3="4.32176"
                           yFract="0.48892927"
                           z3="4.01864"
                           zFract="0.48566403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02853"
                           xFract="0.00322766"
                           y3="2.61453"
                           yFract="0.29578696"
                           z3="5.25953"
                           zFract="0.63562911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41491"
                           xFract="0.16007157"
                           y3="4.38341"
                           yFract="0.49590386"
                           z3="6.88645"
                           zFract="0.832247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17808"
                           xFract="0.02014654"
                           y3="5.83827"
                           yFract="0.66049505"
                           z3="8.08714"
                           zFract="0.97735379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26005"
                           xFract="0.14255195"
                           y3="7.58004"
                           yFract="0.85754494"
                           z3="1.15438"
                           zFract="0.13951009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24357"
                           xFract="0.02755556"
                           y3="6.05897"
                           yFract="0.68546328"
                           z3="2.69798"
                           zFract="0.32605853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32534"
                           xFract="0.14993834"
                           y3="7.51134"
                           yFract="0.84977278"
                           z3="4.26077"
                           zFract="0.51492613"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12779"
                           xFract="0.01445714"
                           y3="5.70683"
                           yFract="0.64562499"
                           z3="5.52035"
                           zFract="0.66714994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20366"
                           xFract="0.13617244"
                           y3="7.47285"
                           yFract="0.84541833"
                           z3="6.67667"
                           zFract="0.80689449"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00804"
                           xFract="0.34030553"
                           y3="0.02677"
                           yFract="0.00302854"
                           z3="7.9612"
                           zFract="0.96213358"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47453"
                           xFract="0.50621244"
                           y3="1.26244"
                           yFract="0.14282234"
                           z3="1.50971"
                           zFract="0.18245273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0009"
                           xFract="0.33949776"
                           y3="8.65301"
                           yFract="0.97893217"
                           z3="2.82278"
                           zFract="0.34114096"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33768"
                           xFract="0.49073033"
                           y3="1.53487"
                           yFract="0.17364288"
                           z3="4.3140"
                           zFract="0.52135913"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08635"
                           xFract="0.34916489"
                           y3="8.79541"
                           yFract="0.99504216"
                           z3="5.6056"
                           zFract="0.67745265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54461"
                           xFract="0.51414073"
                           y3="1.61434"
                           yFract="0.18263348"
                           z3="6.89354"
                           zFract="0.83310385"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07234"
                           xFract="0.34757991"
                           y3="2.93976"
                           yFract="0.33258087"
                           z3="8.23342"
                           zFract="0.99503214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2717"
                           xFract="0.48326588"
                           y3="4.5134"
                           yFract="0.51060988"
                           z3="1.4818"
                           zFract="0.17907973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9015"
                           xFract="0.32825244"
                           y3="2.72149"
                           yFract="0.30788756"
                           z3="2.70928"
                           zFract="0.32742417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02175"
                           xFract="0.45498855"
                           y3="4.3611"
                           yFract="0.49337988"
                           z3="4.06398"
                           zFract="0.4911435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74346"
                           xFract="0.31037307"
                           y3="2.86093"
                           yFract="0.32366268"
                           z3="5.61512"
                           zFract="0.67860317"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21835"
                           xFract="0.47723029"
                           y3="4.44865"
                           yFract="0.50328459"
                           z3="6.74766"
                           zFract="0.81547383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76174"
                           xFract="0.31244112"
                           y3="6.11495"
                           yFract="0.69179641"
                           z3="0.15946"
                           zFract="0.01927119"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64863"
                           xFract="0.52590872"
                           y3="7.05649"
                           yFract="0.7983147"
                           z3="1.31078"
                           zFract="0.15841148"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97858"
                           xFract="0.33697266"
                           y3="6.26418"
                           yFract="0.7086791"
                           z3="2.84953"
                           zFract="0.34437378"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59309"
                           xFract="0.51962537"
                           y3="7.37721"
                           yFract="0.83459838"
                           z3="4.46858"
                           zFract="0.54004056"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72763"
                           xFract="0.30858219"
                           y3="6.03583"
                           yFract="0.68284541"
                           z3="5.55452"
                           zFract="0.67127948"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45898"
                           xFract="0.50445324"
                           y3="6.96607"
                           yFract="0.7880853"
                           z3="6.97025"
                           zFract="0.84237447"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94023"
                           xFract="0.67202999"
                           y3="8.7769"
                           yFract="0.99294809"
                           z3="8.26419"
                           zFract="0.99875078"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15783"
                           xFract="0.80977949"
                           y3="1.56364"
                           yFract="0.17689769"
                           z3="1.60396"
                           zFract="0.19384311"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91641"
                           xFract="0.66933519"
                           y3="8.68382"
                           yFract="0.98241776"
                           z3="2.91195"
                           zFract="0.35191741"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27772"
                           xFract="0.82334288"
                           y3="1.76319"
                           yFract="0.19947318"
                           z3="3.99051"
                           zFract="0.48226444"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13194"
                           xFract="0.69371852"
                           y3="0.10894"
                           yFract="0.0123246"
                           z3="5.52249"
                           zFract="0.66740857"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31627"
                           xFract="0.82770412"
                           y3="1.72465"
                           yFract="0.19511307"
                           z3="6.96066"
                           zFract="0.84121549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80758"
                           xFract="0.65702303"
                           y3="3.17831"
                           yFract="0.35956851"
                           z3="0.29824"
                           zFract="0.03604315"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32685"
                           xFract="0.82890106"
                           y3="4.7622"
                           yFract="0.53875712"
                           z3="1.4368"
                           zFract="0.17364135"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75704"
                           xFract="0.65130534"
                           y3="3.11908"
                           yFract="0.3528677"
                           z3="3.00239"
                           zFract="0.36284734"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62624"
                           xFract="0.86277164"
                           y3="4.50415"
                           yFract="0.50956341"
                           z3="4.01173"
                           zFract="0.48482894"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8669"
                           xFract="0.66373402"
                           y3="3.07027"
                           yFract="0.34734573"
                           z3="5.55752"
                           zFract="0.67164204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57783"
                           xFract="0.85729492"
                           y3="4.32721"
                           yFract="0.48954584"
                           z3="6.77886"
                           zFract="0.81924444"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.98943"
                           xFract="0.67759608"
                           y3="5.55488"
                           yFract="0.62843458"
                           z3="8.06433"
                           zFract="0.97459714"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55879"
                           xFract="0.85514089"
                           y3="7.18554"
                           yFract="0.81291438"
                           z3="1.28851"
                           zFract="0.15572009"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81672"
                           xFract="0.65805706"
                           y3="5.74277"
                           yFract="0.64969095"
                           z3="2.95816"
                           zFract="0.35750202"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50938"
                           xFract="0.84955104"
                           y3="7.37637"
                           yFract="0.83450335"
                           z3="4.18676"
                           zFract="0.50598181"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09421"
                           xFract="0.68945005"
                           y3="5.69598"
                           yFract="0.6443975"
                           z3="5.46865"
                           zFract="0.66090185"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18092"
                           xFract="0.81239171"
                           y3="7.24887"
                           yFract="0.82007903"
                           z3="6.75458"
                           zFract="0.81631014"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s26s31;s8s10s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s34;s23s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.379">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.40052"
                           xFract="0.95036747"
                           y3="0.05219"
                           yFract="0.00590436"
                           z3="8.05719"
                           zFract="0.97373425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42011"
                           xFract="0.16065986"
                           y3="1.17921"
                           yFract="0.13340636"
                           z3="1.24957"
                           zFract="0.15101408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03141"
                           xFract="0.00355348"
                           y3="0.14365"
                           yFract="0.01625141"
                           z3="2.9163"
                           zFract="0.35244312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66244"
                           xFract="0.18807513"
                           y3="1.43331"
                           yFract="0.1621532"
                           z3="3.96719"
                           zFract="0.47944615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69974"
                           xFract="0.98421882"
                           y3="0.32474"
                           yFract="0.03673848"
                           z3="5.56506"
                           zFract="0.67255327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37721"
                           xFract="0.1558065"
                           y3="1.42929"
                           yFract="0.16169841"
                           z3="6.87008"
                           zFract="0.83026864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78131"
                           xFract="0.993447"
                           y3="2.94409"
                           yFract="0.33307074"
                           z3="0.13404"
                           zFract="0.01619911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67489"
                           xFract="0.18948362"
                           y3="4.4531"
                           yFract="0.50378803"
                           z3="1.48369"
                           zFract="0.17930814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29193"
                           xFract="0.03302662"
                           y3="2.82765"
                           yFract="0.31989765"
                           z3="2.68201"
                           zFract="0.32412851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55849"
                           xFract="0.17631506"
                           y3="4.32809"
                           yFract="0.4896454"
                           z3="3.99739"
                           zFract="0.48309591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02518"
                           xFract="0.00284866"
                           y3="2.60081"
                           yFract="0.29423479"
                           z3="5.25424"
                           zFract="0.6349898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41922"
                           xFract="0.16055917"
                           y3="4.38237"
                           yFract="0.4957862"
                           z3="6.9053"
                           zFract="0.83452508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18364"
                           xFract="0.02077556"
                           y3="5.83643"
                           yFract="0.66028689"
                           z3="8.10441"
                           zFract="0.97944092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25509"
                           xFract="0.14199082"
                           y3="7.57505"
                           yFract="0.85698042"
                           z3="1.1604"
                           zFract="0.14023763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25067"
                           xFract="0.02835879"
                           y3="6.06407"
                           yFract="0.68604025"
                           z3="2.70109"
                           zFract="0.32643438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32393"
                           xFract="0.14977882"
                           y3="7.51592"
                           yFract="0.85029092"
                           z3="4.26594"
                           zFract="0.51555094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12712"
                           xFract="0.01438134"
                           y3="5.71034"
                           yFract="0.64602208"
                           z3="5.51728"
                           zFract="0.66677892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21131"
                           xFract="0.1370379"
                           y3="7.47799"
                           yFract="0.84599983"
                           z3="6.68115"
                           zFract="0.80743591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00862"
                           xFract="0.34037114"
                           y3="0.04946"
                           yFract="0.00559551"
                           z3="7.95231"
                           zFract="0.9610592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47678"
                           xFract="0.50646699"
                           y3="1.25902"
                           yFract="0.14243543"
                           z3="1.50648"
                           zFract="0.18206238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00848"
                           xFract="0.3403553"
                           y3="8.65198"
                           yFract="0.97881564"
                           z3="2.82521"
                           zFract="0.34143464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34284"
                           xFract="0.49131409"
                           y3="1.53532"
                           yFract="0.17369379"
                           z3="4.32233"
                           zFract="0.52236583"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10372"
                           xFract="0.35112999"
                           y3="8.79144"
                           yFract="0.99459303"
                           z3="5.61092"
                           zFract="0.67809558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52861"
                           xFract="0.51233062"
                           y3="1.61018"
                           yFract="0.18216285"
                           z3="6.89521"
                           zFract="0.83330567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06181"
                           xFract="0.34638863"
                           y3="2.93575"
                           yFract="0.33212721"
                           z3="8.21902"
                           zFract="0.99329186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26415"
                           xFract="0.48241174"
                           y3="4.51885"
                           yFract="0.51122645"
                           z3="1.48234"
                           zFract="0.17914499"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90347"
                           xFract="0.32847531"
                           y3="2.69593"
                           yFract="0.3049959"
                           z3="2.71293"
                           zFract="0.32786528"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02212"
                           xFract="0.45503041"
                           y3="4.36462"
                           yFract="0.49377811"
                           z3="4.0627"
                           zFract="0.49098881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74591"
                           xFract="0.31065024"
                           y3="2.85936"
                           yFract="0.32348506"
                           z3="5.62792"
                           zFract="0.68015008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22994"
                           xFract="0.47854149"
                           y3="4.45232"
                           yFract="0.50369978"
                           z3="6.74608"
                           zFract="0.81528289"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76974"
                           xFract="0.31334617"
                           y3="6.10708"
                           yFract="0.69090606"
                           z3="0.15449"
                           zFract="0.01867055"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6393"
                           xFract="0.5248532"
                           y3="7.06737"
                           yFract="0.79954557"
                           z3="1.29894"
                           zFract="0.15698058"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95715"
                           xFract="0.33454824"
                           y3="6.25683"
                           yFract="0.70784758"
                           z3="2.86869"
                           zFract="0.34668932"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59721"
                           xFract="0.52009148"
                           y3="7.39091"
                           yFract="0.83614829"
                           z3="4.47021"
                           zFract="0.54023755"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7165"
                           xFract="0.30732303"
                           y3="6.04556"
                           yFract="0.68394618"
                           z3="5.5493"
                           zFract="0.67064863"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45782"
                           xFract="0.50432201"
                           y3="6.97448"
                           yFract="0.78903674"
                           z3="6.96793"
                           zFract="0.84209409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95089"
                           xFract="0.67323598"
                           y3="8.76658"
                           yFract="0.99178057"
                           z3="8.26287"
                           zFract="0.99859126"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16306"
                           xFract="0.81037117"
                           y3="1.55712"
                           yFract="0.17616007"
                           z3="1.60418"
                           zFract="0.1938697"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90498"
                           xFract="0.66804209"
                           y3="8.68881"
                           yFract="0.98298229"
                           z3="2.91113"
                           zFract="0.35181831"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2652"
                           xFract="0.82192647"
                           y3="1.78307"
                           yFract="0.20172224"
                           z3="3.9791"
                           zFract="0.48088551"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14002"
                           xFract="0.69463263"
                           y3="0.09586"
                           yFract="0.01084483"
                           z3="5.50579"
                           zFract="0.66539033"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3178"
                           xFract="0.82787721"
                           y3="1.71739"
                           yFract="0.19429173"
                           z3="6.96361"
                           zFract="0.841572"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80438"
                           xFract="0.65666101"
                           y3="3.18487"
                           yFract="0.36031065"
                           z3="0.31785"
                           zFract="0.03841307"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34247"
                           xFract="0.83066818"
                           y3="4.77035"
                           yFract="0.53967915"
                           z3="1.43671"
                           zFract="0.17363048"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75371"
                           xFract="0.65092861"
                           y3="3.11369"
                           yFract="0.35225792"
                           z3="2.99362"
                           zFract="0.36178746"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61652"
                           xFract="0.861672"
                           y3="4.50907"
                           yFract="0.51012002"
                           z3="4.01744"
                           zFract="0.48551901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86985"
                           xFract="0.66406776"
                           y3="3.08158"
                           yFract="0.34862525"
                           z3="5.54711"
                           zFract="0.67038396"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5704"
                           xFract="0.85645435"
                           y3="4.32139"
                           yFract="0.48888741"
                           z3="6.77553"
                           zFract="0.818842"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99525"
                           xFract="0.67825451"
                           y3="5.5554"
                           yFract="0.62849341"
                           z3="8.06234"
                           zFract="0.97435664"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5539"
                           xFract="0.85458767"
                           y3="7.19293"
                           yFract="0.81375042"
                           z3="1.29428"
                           zFract="0.15641741"/>
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                           id="a51"
                           x3="5.82254"
                           xFract="0.65871549"
                           y3="5.74668"
                           yFract="0.65013329"
                           z3="2.95146"
                           zFract="0.35669231"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5137"
                           xFract="0.85003977"
                           y3="7.35628"
                           yFract="0.83223053"
                           z3="4.17996"
                           zFract="0.50516001"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10072"
                           xFract="0.69018654"
                           y3="5.7055"
                           yFract="0.64547452"
                           z3="5.48266"
                           zFract="0.662595"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18672"
                           xFract="0.81304787"
                           y3="7.24836"
                           yFract="0.82002133"
                           z3="6.75306"
                           zFract="0.81612644"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;;;s2s4s8;s8s9;s4s6s9s10;;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s26s31;s8s10s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s34;s23s30s34s35;s36;s7;s32s34;s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s43;s22s26s28s38s40s43;s44s45;s22s24s30s40s42s45;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.380">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.39747"
                           xFract="0.95002242"
                           y3="0.05666"
                           yFract="0.00641006"
                           z3="8.06541"
                           zFract="0.97472766"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41572"
                           xFract="0.16016321"
                           y3="1.18086"
                           yFract="0.13359303"
                           z3="1.22926"
                           zFract="0.14855955"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02685"
                           xFract="0.00303759"
                           y3="0.13178"
                           yFract="0.01490853"
                           z3="2.9081"
                           zFract="0.35145213"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65995"
                           xFract="0.18779343"
                           y3="1.43084"
                           yFract="0.16187376"
                           z3="3.97487"
                           zFract="0.4803743"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69213"
                           xFract="0.98335789"
                           y3="0.31998"
                           yFract="0.03619997"
                           z3="5.56112"
                           zFract="0.67207711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35541"
                           xFract="0.15334022"
                           y3="1.42365"
                           yFract="0.16106035"
                           z3="6.8733"
                           zFract="0.83065778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78343"
                           xFract="0.99368684"
                           y3="2.93698"
                           yFract="0.33226637"
                           z3="0.14378"
                           zFract="0.01737622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68577"
                           xFract="0.1907145"
                           y3="4.45075"
                           yFract="0.50352217"
                           z3="1.49151"
                           zFract="0.18025321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29387"
                           xFract="0.0332461"
                           y3="2.82128"
                           yFract="0.319177"
                           z3="2.6737"
                           zFract="0.32312422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56717"
                           xFract="0.17729705"
                           y3="4.33515"
                           yFract="0.49044411"
                           z3="3.97681"
                           zFract="0.48060876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02313"
                           xFract="0.00261674"
                           y3="2.59049"
                           yFract="0.29306727"
                           z3="5.2502"
                           zFract="0.63450155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4248"
                           xFract="0.16119045"
                           y3="4.37971"
                           yFract="0.49548527"
                           z3="6.92446"
                           zFract="0.83684062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18796"
                           xFract="0.02126429"
                           y3="5.83496"
                           yFract="0.66012059"
                           z3="8.12304"
                           zFract="0.98169241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25044"
                           xFract="0.14146475"
                           y3="7.5709"
                           yFract="0.85651092"
                           z3="1.16679"
                           zFract="0.14100988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25774"
                           xFract="0.02915864"
                           y3="6.06834"
                           yFract="0.68652333"
                           z3="2.7047"
                           zFract="0.32687066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32277"
                           xFract="0.14964759"
                           y3="7.52102"
                           yFract="0.85086789"
                           z3="4.27109"
                           zFract="0.51617333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12617"
                           xFract="0.01427386"
                           y3="5.71504"
                           yFract="0.6465538"
                           z3="5.5132"
                           zFract="0.66628584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21942"
                           xFract="0.1379554"
                           y3="7.48427"
                           yFract="0.84671029"
                           z3="6.68729"
                           zFract="0.80817795"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00967"
                           xFract="0.34048993"
                           y3="0.0713"
                           yFract="0.00806631"
                           z3="7.94525"
                           zFract="0.96020598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47916"
                           xFract="0.50673625"
                           y3="1.25609"
                           yFract="0.14210395"
                           z3="1.50251"
                           zFract="0.18158259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01664"
                           xFract="0.34127846"
                           y3="8.65114"
                           yFract="0.97872061"
                           z3="2.82717"
                           zFract="0.34167151"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34883"
                           xFract="0.49199175"
                           y3="1.53532"
                           yFract="0.17369379"
                           z3="4.32997"
                           zFract="0.52328915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12037"
                           xFract="0.35301364"
                           y3="8.78751"
                           yFract="0.99414842"
                           z3="5.61594"
                           zFract="0.67870227"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51329"
                           xFract="0.51059744"
                           y3="1.6056"
                           yFract="0.18164471"
                           z3="6.89705"
                           zFract="0.83352804"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05038"
                           xFract="0.34509553"
                           y3="2.93123"
                           yFract="0.33161586"
                           z3="8.20552"
                           zFract="0.99166035"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25601"
                           xFract="0.48149084"
                           y3="4.52471"
                           yFract="0.51188941"
                           z3="1.4830"
                           zFract="0.17922475"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90688"
                           xFract="0.32886109"
                           y3="2.67141"
                           yFract="0.30222191"
                           z3="2.71449"
                           zFract="0.32805381"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02308"
                           xFract="0.45513901"
                           y3="4.36878"
                           yFract="0.49424874"
                           z3="4.06253"
                           zFract="0.49096826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74906"
                           xFract="0.3110066"
                           y3="2.85799"
                           yFract="0.32333007"
                           z3="5.6403"
                           zFract="0.68164624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24161"
                           xFract="0.47986174"
                           y3="4.4563"
                           yFract="0.50415005"
                           z3="6.74478"
                           zFract="0.81512578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77782"
                           xFract="0.31426028"
                           y3="6.09851"
                           yFract="0.68993652"
                           z3="0.14834"
                           zFract="0.01792731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63021"
                           xFract="0.52382483"
                           y3="7.07959"
                           yFract="0.80092804"
                           z3="1.28697"
                           zFract="0.15553397"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9351"
                           xFract="0.33205368"
                           y3="6.24862"
                           yFract="0.70691876"
                           z3="2.88786"
                           zFract="0.34900607"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60123"
                           xFract="0.52054627"
                           y3="7.40382"
                           yFract="0.83760883"
                           z3="4.47102"
                           zFract="0.54033544"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70592"
                           xFract="0.30612609"
                           y3="6.05453"
                           yFract="0.68496098"
                           z3="5.54361"
                           zFract="0.66996098"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45707"
                           xFract="0.50423716"
                           y3="6.98457"
                           yFract="0.79017824"
                           z3="6.96518"
                           zFract="0.84176174"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96102"
                           xFract="0.674382"
                           y3="8.75635"
                           yFract="0.99062323"
                           z3="8.26156"
                           zFract="0.99843294"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1687"
                           xFract="0.81100924"
                           y3="1.55029"
                           yFract="0.17538738"
                           z3="1.60324"
                           zFract="0.1937561"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89357"
                           xFract="0.66675125"
                           y3="8.69386"
                           yFract="0.98355361"
                           z3="2.90979"
                           zFract="0.35165637"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25198"
                           xFract="0.82043087"
                           y3="1.80101"
                           yFract="0.20375183"
                           z3="3.96783"
                           zFract="0.4795235"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14721"
                           xFract="0.69544605"
                           y3="0.08356"
                           yFract="0.00945331"
                           z3="5.48907"
                           zFract="0.66336967"/>
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                           id="a42"
                           x3="7.31783"
                           xFract="0.82788061"
                           y3="1.7111"
                           yFract="0.19358013"
                           z3="6.96663"
                           zFract="0.84193698"/>
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                           id="a43"
                           x3="5.80143"
                           xFract="0.65632727"
                           y3="3.19026"
                           yFract="0.36092043"
                           z3="0.33652"
                           zFract="0.0406694"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35984"
                           xFract="0.83263328"
                           y3="4.77655"
                           yFract="0.54038057"
                           z3="1.43738"
                           zFract="0.17371145"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74961"
                           xFract="0.65046477"
                           y3="3.10908"
                           yFract="0.35173638"
                           z3="2.9831"
                           zFract="0.36051609"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.86057575"
                           y3="4.51282"
                           yFract="0.51054427"
                           z3="4.02277"
                           zFract="0.48616316"/>
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                           id="a47"
                           x3="5.87282"
                           xFract="0.66440376"
                           y3="3.09355"
                           yFract="0.34997944"
                           z3="5.53601"
                           zFract="0.6690425"/>
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                           id="a48"
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                           xFract="0.85562509"
                           y3="4.3143"
                           yFract="0.48808531"
                           z3="6.77266"
                           zFract="0.81849516"/>
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                           x3="6.00045"
                           xFract="0.6788428"
                           y3="5.55685"
                           yFract="0.62865745"
                           z3="8.06049"
                           zFract="0.97413306"/>
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                           x3="7.5475"
                           xFract="0.85386363"
                           y3="7.20126"
                           yFract="0.81469281"
                           z3="1.30037"
                           zFract="0.1571534"/>
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                           id="a51"
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                           xFract="0.65935355"
                           y3="5.75155"
                           yFract="0.65068425"
                           z3="2.94516"
                           zFract="0.35593093"/>
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                           id="a52"
                           x3="7.51802"
                           xFract="0.8505285"
                           y3="7.33542"
                           yFract="0.8298706"
                           z3="4.17305"
                           zFract="0.50432492"/>
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                           id="a53"
                           x3="6.1058"
                           xFract="0.69076125"
                           y3="5.71429"
                           yFract="0.64646895"
                           z3="5.49588"
                           zFract="0.66419267"/>
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                           id="a54"
                           x3="7.19409"
                           xFract="0.81388166"
                           y3="7.24787"
                           yFract="0.81996589"
                           z3="6.75239"
                           zFract="0.81604547"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.381">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.39605"
                           xFract="0.94986177"
                           y3="0.06079"
                           yFract="0.00687729"
                           z3="8.07491"
                           zFract="0.97587576"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41193"
                           xFract="0.15973444"
                           y3="1.18314"
                           yFract="0.13385097"
                           z3="1.20839"
                           zFract="0.14603736"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02086"
                           xFract="0.00235993"
                           y3="0.11953"
                           yFract="0.01352267"
                           z3="2.89894"
                           zFract="0.35034511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65704"
                           xFract="0.18746422"
                           y3="1.42624"
                           yFract="0.16135336"
                           z3="3.98504"
                           zFract="0.48160338"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68358"
                           xFract="0.98239061"
                           y3="0.31294"
                           yFract="0.03540352"
                           z3="5.55575"
                           zFract="0.67142813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33392"
                           xFract="0.15090901"
                           y3="1.41828"
                           yFract="0.16045283"
                           z3="6.8780"
                           zFract="0.83122579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78603"
                           xFract="0.99398098"
                           y3="2.93019"
                           yFract="0.3314982"
                           z3="0.1541"
                           zFract="0.01862342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69628"
                           xFract="0.19190352"
                           y3="4.44815"
                           yFract="0.50322802"
                           z3="1.49871"
                           zFract="0.18112335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29423"
                           xFract="0.03328682"
                           y3="2.81527"
                           yFract="0.31849707"
                           z3="2.66457"
                           zFract="0.32202084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57565"
                           xFract="0.17825641"
                           y3="4.34279"
                           yFract="0.49130844"
                           z3="3.95708"
                           zFract="0.47822433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02232"
                           xFract="0.00252511"
                           y3="2.58369"
                           yFract="0.29229797"
                           z3="5.24735"
                           zFract="0.63415712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43151"
                           xFract="0.16194956"
                           y3="4.3756"
                           yFract="0.4950203"
                           z3="6.94376"
                           zFract="0.83917308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19102"
                           xFract="0.02161047"
                           y3="5.83385"
                           yFract="0.65999501"
                           z3="8.14285"
                           zFract="0.9840865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2463"
                           xFract="0.14099639"
                           y3="7.56764"
                           yFract="0.85614211"
                           z3="1.17343"
                           zFract="0.14181234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26473"
                           xFract="0.02994943"
                           y3="6.07171"
                           yFract="0.68690458"
                           z3="2.70879"
                           zFract="0.32736495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32182"
                           xFract="0.14954012"
                           y3="7.52677"
                           yFract="0.8515184"
                           z3="4.27623"
                           zFract="0.51679451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12505"
                           xFract="0.01414715"
                           y3="5.72077"
                           yFract="0.64720205"
                           z3="5.50832"
                           zFract="0.66569608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22789"
                           xFract="0.13891363"
                           y3="7.49167"
                           yFract="0.84754747"
                           z3="6.69514"
                           zFract="0.80912664"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01112"
                           xFract="0.34065397"
                           y3="0.09214"
                           yFract="0.01042398"
                           z3="7.94016"
                           zFract="0.95959084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48171"
                           xFract="0.50702473"
                           y3="1.25363"
                           yFract="0.14182565"
                           z3="1.49775"
                           zFract="0.18100733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02531"
                           xFract="0.34225931"
                           y3="8.65049"
                           yFract="0.97864707"
                           z3="2.82867"
                           zFract="0.34185279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35564"
                           xFract="0.49276218"
                           y3="1.5349"
                           yFract="0.17364628"
                           z3="4.3369"
                           zFract="0.52412666"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13613"
                           xFract="0.3547966"
                           y3="8.78367"
                           yFract="0.99371399"
                           z3="5.62061"
                           zFract="0.67926665"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4990"
                           xFract="0.50898078"
                           y3="1.60074"
                           yFract="0.18109489"
                           z3="6.89896"
                           zFract="0.83375887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03811"
                           xFract="0.3437074"
                           y3="2.92627"
                           yFract="0.33105472"
                           z3="8.19305"
                           zFract="0.99015331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2473"
                           xFract="0.48050546"
                           y3="4.53099"
                           yFract="0.51259988"
                           z3="1.48379"
                           zFract="0.17932023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91177"
                           xFract="0.32941431"
                           y3="2.64809"
                           yFract="0.29958367"
                           z3="2.71394"
                           zFract="0.32798734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02466"
                           xFract="0.45531776"
                           y3="4.37352"
                           yFract="0.49478498"
                           z3="4.06346"
                           zFract="0.49108066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7528"
                           xFract="0.31142972"
                           y3="2.85685"
                           yFract="0.3232011"
                           z3="5.65215"
                           zFract="0.68307835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2533"
                           xFract="0.48118426"
                           y3="4.46059"
                           yFract="0.50463538"
                           z3="6.74377"
                           zFract="0.81500372"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78588"
                           xFract="0.31517212"
                           y3="6.08931"
                           yFract="0.68889571"
                           z3="0.14106"
                           zFract="0.0170475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6213"
                           xFract="0.52281683"
                           y3="7.09305"
                           yFract="0.8024508"
                           z3="1.27503"
                           zFract="0.15409099"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91262"
                           xFract="0.32951047"
                           y3="6.23972"
                           yFract="0.70591189"
                           z3="2.90687"
                           zFract="0.35130348"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60514"
                           xFract="0.52098861"
                           y3="7.41569"
                           yFract="0.8389517"
                           z3="4.47092"
                           zFract="0.54032335"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69604"
                           xFract="0.30500835"
                           y3="6.06258"
                           yFract="0.68587169"
                           z3="5.53754"
                           zFract="0.6692274"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45673"
                           xFract="0.5041987"
                           y3="6.99626"
                           yFract="0.79150076"
                           z3="6.96201"
                           zFract="0.84137864"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97051"
                           xFract="0.67545563"
                           y3="8.74631"
                           yFract="0.98948738"
                           z3="8.26025"
                           zFract="0.99827462"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1747"
                           xFract="0.81168803"
                           y3="1.54314"
                           yFract="0.17457849"
                           z3="1.60109"
                           zFract="0.19349626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8823"
                           xFract="0.66547625"
                           y3="8.69895"
                           yFract="0.98412945"
                           z3="2.90792"
                           zFract="0.35143037"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23828"
                           xFract="0.81888096"
                           y3="1.81685"
                           yFract="0.20554384"
                           z3="3.95684"
                           zFract="0.47819533"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15356"
                           xFract="0.69616444"
                           y3="0.07218"
                           yFract="0.00816587"
                           z3="5.47243"
                           zFract="0.66135867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31626"
                           xFract="0.82770299"
                           y3="1.70588"
                           yFract="0.19298958"
                           z3="6.96964"
                           zFract="0.84230075"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79877"
                           xFract="0.65602634"
                           y3="3.19445"
                           yFract="0.36139446"
                           z3="0.35417"
                           zFract="0.04280245"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37885"
                           xFract="0.83478392"
                           y3="4.78078"
                           yFract="0.54085911"
                           z3="1.43881"
                           zFract="0.17388427"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74458"
                           xFract="0.64989572"
                           y3="3.10542"
                           yFract="0.35132232"
                           z3="2.97075"
                           zFract="0.35902356"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59723"
                           xFract="0.85948968"
                           y3="4.51536"
                           yFract="0.51083162"
                           z3="4.02769"
                           zFract="0.48675775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87574"
                           xFract="0.66473411"
                           y3="3.10605"
                           yFract="0.35139359"
                           z3="5.52433"
                           zFract="0.66763094"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55603"
                           xFract="0.85482865"
                           y3="4.30599"
                           yFract="0.48714518"
                           z3="6.77033"
                           zFract="0.81821357"/>
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                           x3="6.00499"
                           xFract="0.67935642"
                           y3="5.55926"
                           yFract="0.6289301"
                           z3="8.0589"
                           zFract="0.9739409"/>
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                           id="a50"
                           x3="7.53961"
                           xFract="0.85297102"
                           y3="7.21046"
                           yFract="0.81573363"
                           z3="1.30683"
                           zFract="0.15793411"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83355"
                           xFract="0.65996107"
                           y3="5.75741"
                           yFract="0.6513472"
                           z3="2.93921"
                           zFract="0.35521186"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52226"
                           xFract="0.85100818"
                           y3="7.31393"
                           yFract="0.82743939"
                           z3="4.16601"
                           zFract="0.50347412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10931"
                           xFract="0.69115835"
                           y3="5.72231"
                           yFract="0.64737627"
                           z3="5.50816"
                           zFract="0.66567675"/>
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                           id="a54"
                           x3="7.20314"
                           xFract="0.8149055"
                           y3="7.24747"
                           yFract="0.81992064"
                           z3="6.75264"
                           zFract="0.81607568"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.382">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.39631"
                           xFract="0.94989119"
                           y3="0.06451"
                           yFract="0.00729814"
                           z3="8.08566"
                           zFract="0.97717493"/>
                     <atom elementType="Cu"
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                           x3="1.40874"
                           xFract="0.15937355"
                           y3="1.18598"
                           yFract="0.13417227"
                           z3="1.18717"
                           zFract="0.14347286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0135"
                           xFract="0.00152728"
                           y3="0.10705"
                           yFract="0.01211078"
                           z3="2.88886"
                           zFract="0.34912692"/>
                     <atom elementType="Cu"
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                           x3="1.65367"
                           xFract="0.18708296"
                           y3="1.41945"
                           yFract="0.16058519"
                           z3="3.99765"
                           zFract="0.48312733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67408"
                           xFract="0.98131586"
                           y3="0.30362"
                           yFract="0.03434913"
                           z3="5.54894"
                           zFract="0.67060513"/>
                     <atom elementType="Cu"
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                           x3="1.31287"
                           xFract="0.14852758"
                           y3="1.41322"
                           yFract="0.15988038"
                           z3="6.88409"
                           zFract="0.83196179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78904"
                           xFract="0.99432151"
                           y3="2.92381"
                           yFract="0.33077642"
                           z3="0.16488"
                           zFract="0.01992622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7064"
                           xFract="0.19304841"
                           y3="4.44529"
                           yFract="0.50290447"
                           z3="1.50518"
                           zFract="0.18190527"/>
                     <atom elementType="Cu"
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                           x3="0.29307"
                           xFract="0.03315559"
                           y3="2.8096"
                           yFract="0.31785561"
                           z3="2.65476"
                           zFract="0.32083527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58384"
                           xFract="0.17918296"
                           y3="4.3508"
                           yFract="0.49221462"
                           z3="3.9384"
                           zFract="0.4759668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02268"
                           xFract="0.00256583"
                           y3="2.58045"
                           yFract="0.29193142"
                           z3="5.24563"
                           zFract="0.63394925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43917"
                           xFract="0.16281615"
                           y3="4.37021"
                           yFract="0.49441052"
                           z3="6.96305"
                           zFract="0.84150433"/>
                     <atom elementType="Cu"
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                           xFract="0.0218175"
                           y3="5.83307"
                           yFract="0.65990677"
                           z3="8.16365"
                           zFract="0.98660024"/>
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                           x3="1.24282"
                           xFract="0.14060269"
                           y3="7.56529"
                           yFract="0.85587625"
                           z3="1.18024"
                           zFract="0.14263535"/>
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                           xFract="0.03072099"
                           y3="6.07416"
                           yFract="0.68718176"
                           z3="2.71332"
                           zFract="0.32791241"/>
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                           y3="7.53327"
                           yFract="0.85225376"
                           z3="4.28134"
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                           xFract="0.01401479"
                           y3="5.72737"
                           yFract="0.64794872"
                           z3="5.50287"
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                           x3="1.23663"
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                           y3="7.50014"
                           yFract="0.8485057"
                           z3="6.70473"
                           zFract="0.81028562"/>
                     <atom elementType="Cu"
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                           xFract="0.34085761"
                           y3="0.11182"
                           yFract="0.01265042"
                           z3="7.93716"
                           zFract="0.95922828"/>
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                           x3="4.48443"
                           xFract="0.50733245"
                           y3="1.25164"
                           yFract="0.14160051"
                           z3="1.49212"
                           zFract="0.18032693"/>
                     <atom elementType="Cu"
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                           xFract="0.34328995"
                           y3="8.65002"
                           yFract="0.9785939"
                           z3="2.8297"
                           zFract="0.34197726"/>
                     <atom elementType="Cu"
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                           x3="4.36326"
                           xFract="0.49362425"
                           y3="1.53409"
                           yFract="0.17355464"
                           z3="4.34313"
                           zFract="0.52487957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15086"
                           xFract="0.35646303"
                           y3="8.77994"
                           yFract="0.99329201"
                           z3="5.6249"
                           zFract="0.67978511"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.50751912"
                           y3="1.59572"
                           yFract="0.18052697"
                           z3="6.90086"
                           zFract="0.83398849"/>
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                           xFract="0.34223329"
                           y3="2.92091"
                           yFract="0.33044834"
                           z3="8.18176"
                           zFract="0.98878888"/>
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                           xFract="0.47945673"
                           y3="4.53768"
                           yFract="0.51335673"
                           z3="1.48473"
                           zFract="0.17943383"/>
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                           id="a27"
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                           xFract="0.3301327"
                           y3="2.62608"
                           yFract="0.29709363"
                           z3="2.71128"
                           zFract="0.32766587"/>
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                           xFract="0.45556778"
                           y3="4.37873"
                           yFract="0.4953744"
                           z3="4.06546"
                           zFract="0.49132236"/>
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                           xFract="0.311906"
                           y3="2.85594"
                           yFract="0.32309815"
                           z3="5.66335"
                           zFract="0.6844319"/>
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                           xFract="0.48249659"
                           y3="4.46518"
                           yFract="0.50515466"
                           z3="6.74306"
                           zFract="0.81491791"/>
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                           xFract="0.316067"
                           y3="6.07954"
                           yFract="0.68779041"
                           z3="0.13266"
                           zFract="0.01603234"/>
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                           y3="7.10767"
                           yFract="0.80410479"
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                           y3="6.23029"
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                           z3="2.92554"
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s26s31;s8s10s15s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s7;s32s34;s5s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.383">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.39824"
                           xFract="0.95010953"
                           y3="0.06776"
                           yFract="0.00766582"
                           z3="8.0976"
                           zFract="0.97861791"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40615"
                           xFract="0.15908054"
                           y3="1.1893"
                           yFract="0.13454787"
                           z3="1.16581"
                           zFract="0.14089144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00486"
                           xFract="0.00054982"
                           y3="0.09447"
                           yFract="0.01068758"
                           z3="2.87793"
                           zFract="0.347806"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64983"
                           xFract="0.18664854"
                           y3="1.41049"
                           yFract="0.15957153"
                           z3="4.01254"
                           zFract="0.48492683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66362"
                           xFract="0.9801325"
                           y3="0.29209"
                           yFract="0.03304472"
                           z3="5.54071"
                           zFract="0.66961051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29235"
                           xFract="0.14620612"
                           y3="1.40853"
                           yFract="0.15934979"
                           z3="6.89142"
                           zFract="0.83284764"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79236"
                           xFract="0.99469711"
                           y3="2.91793"
                           yFract="0.3301112"
                           z3="0.1760"
                           zFract="0.0212701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71608"
                           xFract="0.19414353"
                           y3="4.44212"
                           yFract="0.50254584"
                           z3="1.51083"
                           zFract="0.18258809"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29048"
                           xFract="0.03286258"
                           y3="2.80427"
                           yFract="0.31725262"
                           z3="2.64445"
                           zFract="0.31958928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59167"
                           xFract="0.18006878"
                           y3="4.35897"
                           yFract="0.49313891"
                           z3="3.92097"
                           zFract="0.47386034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02408"
                           xFract="0.00272422"
                           y3="2.58075"
                           yFract="0.29196536"
                           z3="5.24498"
                           zFract="0.6338707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44759"
                           xFract="0.16376872"
                           y3="4.36374"
                           yFract="0.49367855"
                           z3="6.98218"
                           zFract="0.84381624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19348"
                           xFract="0.02188878"
                           y3="5.8326"
                           yFract="0.65985359"
                           z3="8.1852"
                           zFract="0.98920462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24018"
                           xFract="0.14030402"
                           y3="7.56389"
                           yFract="0.85571786"
                           z3="1.18712"
                           zFract="0.14346682"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27813"
                           xFract="0.0314654"
                           y3="6.07564"
                           yFract="0.68734919"
                           z3="2.71823"
                           zFract="0.3285058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32048"
                           xFract="0.14938852"
                           y3="7.54063"
                           yFract="0.85308641"
                           z3="4.28641"
                           zFract="0.5180248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12276"
                           xFract="0.01388808"
                           y3="5.73467"
                           yFract="0.64877458"
                           z3="5.49705"
                           zFract="0.66433407"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24555"
                           xFract="0.14091154"
                           y3="7.50959"
                           yFract="0.8495748"
                           z3="6.71605"
                           zFract="0.81165368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01496"
                           xFract="0.3410884"
                           y3="0.1302"
                           yFract="0.01472978"
                           z3="7.93637"
                           zFract="0.95913281"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48735"
                           xFract="0.5076628"
                           y3="1.2501"
                           yFract="0.14142629"
                           z3="1.48554"
                           zFract="0.17953172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04392"
                           xFract="0.3443647"
                           y3="8.64974"
                           yFract="0.97856222"
                           z3="2.83025"
                           zFract="0.34204373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37168"
                           xFract="0.49457682"
                           y3="1.53291"
                           yFract="0.17342115"
                           z3="4.34863"
                           zFract="0.52554426"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16439"
                           xFract="0.35799371"
                           y3="8.77638"
                           yFract="0.99288926"
                           z3="5.62878"
                           zFract="0.68025402"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47488"
                           xFract="0.50625204"
                           y3="1.5907"
                           yFract="0.17995904"
                           z3="6.90264"
                           zFract="0.83420361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01138"
                           xFract="0.34068339"
                           y3="2.91522"
                           yFract="0.32980461"
                           z3="8.17177"
                           zFract="0.98758156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22825"
                           xFract="0.4783503"
                           y3="4.54478"
                           yFract="0.51415997"
                           z3="1.48586"
                           zFract="0.17957039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92584"
                           xFract="0.33100608"
                           y3="2.60543"
                           yFract="0.29475746"
                           z3="2.7066"
                           zFract="0.32710028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02973"
                           xFract="0.45589134"
                           y3="4.38435"
                           yFract="0.4960102"
                           z3="4.06852"
                           zFract="0.49169217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7616"
                           xFract="0.31242528"
                           y3="2.85526"
                           yFract="0.32302122"
                           z3="5.67378"
                           zFract="0.68569239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27631"
                           xFract="0.48378742"
                           y3="4.47005"
                           yFract="0.50570561"
                           z3="6.74267"
                           zFract="0.81487078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80145"
                           xFract="0.31693359"
                           y3="6.06929"
                           yFract="0.6866308"
                           z3="0.12317"
                           zFract="0.01488544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60386"
                           xFract="0.5208438"
                           y3="7.12334"
                           yFract="0.80587757"
                           z3="1.25188"
                           zFract="0.15129325"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86729"
                           xFract="0.3243822"
                           y3="6.22054"
                           yFract="0.70374202"
                           z3="2.94371"
                           zFract="0.3557557"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61245"
                           xFract="0.52181561"
                           y3="7.43541"
                           yFract="0.84118267"
                           z3="4.46765"
                           zFract="0.53992816"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67886"
                           xFract="0.30306474"
                           y3="6.0755"
                           yFract="0.68733335"
                           z3="5.52471"
                           zFract="0.66767686"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45737"
                           xFract="0.5042711"
                           y3="7.02418"
                           yFract="0.7946594"
                           z3="6.95449"
                           zFract="0.84046983"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98726"
                           xFract="0.67735059"
                           y3="8.72703"
                           yFract="0.9873062"
                           z3="8.25753"
                           zFract="0.9979459"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18758"
                           xFract="0.81314517"
                           y3="1.5279"
                           yFract="0.17285435"
                           z3="1.59303"
                           zFract="0.19252219"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8606"
                           xFract="0.66302129"
                           y3="8.70904"
                           yFract="0.98527095"
                           z3="2.90263"
                           zFract="0.35079106"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21049"
                           xFract="0.81573702"
                           y3="1.84161"
                           yFract="0.20834499"
                           z3="3.93632"
                           zFract="0.47571543"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16406"
                           xFract="0.69735232"
                           y3="0.05253"
                           yFract="0.00594282"
                           z3="5.43987"
                           zFract="0.65742371"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30807"
                           xFract="0.82677644"
                           y3="1.69888"
                           yFract="0.19219766"
                           z3="6.97533"
                           zFract="0.8429884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79444"
                           xFract="0.65553648"
                           y3="3.19927"
                           yFract="0.36193975"
                           z3="0.38623"
                           zFract="0.04667699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4213"
                           xFract="0.83958637"
                           y3="4.7833"
                           yFract="0.54114421"
                           z3="1.44381"
                           zFract="0.17448853"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73109"
                           xFract="0.64836957"
                           y3="3.10157"
                           yFract="0.35088676"
                           z3="2.94033"
                           zFract="0.35534721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5785"
                           xFract="0.85737072"
                           y3="4.51668"
                           yFract="0.51098096"
                           z3="4.03618"
                           zFract="0.48778379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88106"
                           xFract="0.66533597"
                           y3="3.13216"
                           yFract="0.35434747"
                           z3="5.49964"
                           zFract="0.66464708"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54357"
                           xFract="0.85341902"
                           y3="4.28593"
                           yFract="0.48487575"
                           z3="6.76754"
                           zFract="0.81787639"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01214"
                           xFract="0.68016531"
                           y3="5.56698"
                           yFract="0.62980348"
                           z3="8.0570"
                           zFract="0.97371128"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51958"
                           xFract="0.85070498"
                           y3="7.23114"
                           yFract="0.8180732"
                           z3="1.32101"
                           zFract="0.1596478"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84311"
                           xFract="0.66104261"
                           y3="5.77201"
                           yFract="0.65299893"
                           z3="2.92814"
                           zFract="0.35387402"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5302"
                           xFract="0.85190645"
                           y3="7.26958"
                           yFract="0.82242199"
                           z3="4.15144"
                           zFract="0.50171329"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11134"
                           xFract="0.691388"
                           y3="5.7360"
                           yFract="0.64892505"
                           z3="5.52938"
                           zFract="0.66824124"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22663"
                           xFract="0.81756297"
                           y3="7.24727"
                           yFract="0.81989801"
                           z3="6.75607"
                           zFract="0.81649021"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s26s31;s8s10s15s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s7;s32s34;s5s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.384">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.40183"
                           xFract="0.95051568"
                           y3="0.07052"
                           yFract="0.00797807"
                           z3="8.11064"
                           zFract="0.98019383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40419"
                           xFract="0.1588588"
                           y3="1.19302"
                           yFract="0.13496872"
                           z3="1.14456"
                           zFract="0.13832332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83428"
                           xFract="0.9994396"
                           y3="0.08193"
                           yFract="0.0092689"
                           z3="2.86625"
                           zFract="0.34639444"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64558"
                           xFract="0.18616773"
                           y3="1.39947"
                           yFract="0.15832481"
                           z3="4.02953"
                           zFract="0.48698012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65223"
                           xFract="0.97884392"
                           y3="0.27849"
                           yFract="0.03150613"
                           z3="5.53113"
                           zFract="0.66845274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2724"
                           xFract="0.14394913"
                           y3="1.40422"
                           yFract="0.15886219"
                           z3="6.89982"
                           zFract="0.8338628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79589"
                           xFract="0.99509646"
                           y3="2.91264"
                           yFract="0.32951273"
                           z3="0.18732"
                           zFract="0.02263815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72527"
                           xFract="0.19518321"
                           y3="4.43864"
                           yFract="0.50215214"
                           z3="1.51554"
                           zFract="0.1831573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28657"
                           xFract="0.03242023"
                           y3="2.79925"
                           yFract="0.3166847"
                           z3="2.63382"
                           zFract="0.31830461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59905"
                           xFract="0.18090369"
                           y3="4.36702"
                           yFract="0.49404963"
                           z3="3.90499"
                           zFract="0.47192911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02638"
                           xFract="0.00298442"
                           y3="2.58448"
                           yFract="0.29238734"
                           z3="5.24531"
                           zFract="0.63391058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45655"
                           xFract="0.16478239"
                           y3="4.35643"
                           yFract="0.49285156"
                           z3="7.00101"
                           zFract="0.8460919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19298"
                           xFract="0.02183221"
                           y3="5.83241"
                           yFract="0.6598321"
                           z3="8.20726"
                           zFract="0.99187063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23853"
                           xFract="0.14011735"
                           y3="7.56343"
                           yFract="0.85566582"
                           z3="1.19401"
                           zFract="0.14429949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2844"
                           xFract="0.03217474"
                           y3="6.07616"
                           yFract="0.68740802"
                           z3="2.72349"
                           zFract="0.32914149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32002"
                           xFract="0.14933648"
                           y3="7.54895"
                           yFract="0.85402767"
                           z3="4.29144"
                           zFract="0.51863269"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12179"
                           xFract="0.01377834"
                           y3="5.7425"
                           yFract="0.6496604"
                           z3="5.49111"
                           zFract="0.66361621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25458"
                           xFract="0.14193312"
                           y3="7.51994"
                           yFract="0.85074571"
                           z3="6.72907"
                           zFract="0.81322718"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01717"
                           xFract="0.34133842"
                           y3="0.1471"
                           yFract="0.01664171"
                           z3="7.93785"
                           zFract="0.95931167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49048"
                           xFract="0.5080169"
                           y3="1.24899"
                           yFract="0.14130071"
                           z3="1.47795"
                           zFract="0.17861445"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05373"
                           xFract="0.34547453"
                           y3="8.64963"
                           yFract="0.97854978"
                           z3="2.83035"
                           zFract="0.34205582"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38086"
                           xFract="0.49561537"
                           y3="1.53141"
                           yFract="0.17325145"
                           z3="4.3534"
                           zFract="0.52612073"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17656"
                           xFract="0.35937053"
                           y3="8.77303"
                           yFract="0.99251027"
                           z3="5.63224"
                           zFract="0.68067217"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4657"
                           xFract="0.50521349"
                           y3="1.58583"
                           yFract="0.17940809"
                           z3="6.90423"
                           zFract="0.83439576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99713"
                           xFract="0.33907126"
                           y3="2.90921"
                           yFract="0.32912469"
                           z3="8.16323"
                           zFract="0.98654948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21803"
                           xFract="0.47719409"
                           y3="4.55228"
                           yFract="0.51500846"
                           z3="1.48717"
                           zFract="0.17972871"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93477"
                           xFract="0.33201635"
                           y3="2.58619"
                           yFract="0.2925808"
                           z3="2.70006"
                           zFract="0.3263099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03327"
                           xFract="0.45629183"
                           y3="4.39029"
                           yFract="0.49668221"
                           z3="4.0726"
                           zFract="0.49218525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76646"
                           xFract="0.3129751"
                           y3="2.85482"
                           yFract="0.32297144"
                           z3="5.68332"
                           zFract="0.68684533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28744"
                           xFract="0.48504658"
                           y3="4.47518"
                           yFract="0.50628598"
                           z3="6.74263"
                           zFract="0.81486594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80876"
                           xFract="0.31776058"
                           y3="6.05864"
                           yFract="0.68542595"
                           z3="0.11262"
                           zFract="0.01361045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59523"
                           xFract="0.51986747"
                           y3="7.13996"
                           yFract="0.80775782"
                           z3="1.24095"
                           zFract="0.14997232"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8449"
                           xFract="0.32184917"
                           y3="6.21068"
                           yFract="0.70262653"
                           z3="2.96118"
                           zFract="0.357867"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61576"
                           xFract="0.52219007"
                           y3="7.44282"
                           yFract="0.84202097"
                           z3="4.46433"
                           zFract="0.53952693"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67176"
                           xFract="0.3022615"
                           y3="6.08018"
                           yFract="0.68786281"
                           z3="5.51819"
                           zFract="0.6668889"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45835"
                           xFract="0.50438197"
                           y3="7.04023"
                           yFract="0.79647517"
                           z3="6.95018"
                           zFract="0.83994895"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99437"
                           xFract="0.67815496"
                           y3="8.71796"
                           yFract="0.98628009"
                           z3="8.25606"
                           zFract="0.99776825"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19434"
                           xFract="0.81390994"
                           y3="1.51982"
                           yFract="0.17194025"
                           z3="1.5871"
                           zFract="0.19180553"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85038"
                           xFract="0.66186508"
                           y3="8.71397"
                           yFract="0.98582869"
                           z3="2.8992"
                           zFract="0.35037654"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19692"
                           xFract="0.81420182"
                           y3="1.85037"
                           yFract="0.20933602"
                           z3="3.92709"
                           zFract="0.47459996"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16838"
                           xFract="0.69784105"
                           y3="0.0444"
                           yFract="0.00502306"
                           z3="5.4242"
                           zFract="0.65552994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30146"
                           xFract="0.82602864"
                           y3="1.69711"
                           yFract="0.19199742"
                           z3="6.97789"
                           zFract="0.84329778"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79281"
                           xFract="0.65535207"
                           y3="3.19997"
                           yFract="0.36201895"
                           z3="0.40049"
                           zFract="0.04840035"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44437"
                           xFract="0.84219633"
                           y3="4.78162"
                           yFract="0.54095414"
                           z3="1.44734"
                           zFract="0.17491514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72242"
                           xFract="0.64738871"
                           y3="3.10161"
                           yFract="0.35089128"
                           z3="2.92224"
                           zFract="0.35316099"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56947"
                           xFract="0.85634914"
                           y3="4.51544"
                           yFract="0.51084067"
                           z3="4.0397"
                           zFract="0.48820919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8833"
                           xFract="0.66558939"
                           y3="3.14553"
                           yFract="0.35586004"
                           z3="5.48678"
                           zFract="0.66309291"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53846"
                           xFract="0.85284092"
                           y3="4.27436"
                           yFract="0.48356682"
                           z3="6.7672"
                           zFract="0.8178353"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01482"
                           xFract="0.6804685"
                           y3="5.57226"
                           yFract="0.63040081"
                           z3="8.05697"
                           zFract="0.97370766"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50753"
                           xFract="0.84934174"
                           y3="7.24237"
                           yFract="0.81934367"
                           z3="1.32881"
                           zFract="0.16059045"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84717"
                           xFract="0.66150193"
                           y3="5.78069"
                           yFract="0.65398091"
                           z3="2.92287"
                           zFract="0.35323712"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53369"
                           xFract="0.85230128"
                           y3="7.24704"
                           yFract="0.81987199"
                           z3="4.14391"
                           zFract="0.50080327"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10979"
                           xFract="0.69121265"
                           y3="5.74163"
                           yFract="0.64956198"
                           z3="5.53813"
                           zFract="0.66929871"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24114"
                           xFract="0.81920452"
                           y3="7.24757"
                           yFract="0.81993195"
                           z3="6.75925"
                           zFract="0.81687452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s21s26s31;s8s10s15s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s5s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s44;s26s28s32s34s44s45s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.385">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.40701"
                           xFract="0.9511017"
                           y3="0.07275"
                           yFract="0.00823035"
                           z3="8.12469"
                           zFract="0.98189181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40286"
                           xFract="0.15870833"
                           y3="1.19707"
                           yFract="0.1354269"
                           z3="1.1237"
                           zFract="0.13580233"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82337"
                           xFract="0.99820533"
                           y3="0.06956"
                           yFract="0.00786946"
                           z3="2.8539"
                           zFract="0.3449019"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64097"
                           xFract="0.18564619"
                           y3="1.38649"
                           yFract="0.15685636"
                           z3="4.04835"
                           zFract="0.48925457"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63999"
                           xFract="0.97745919"
                           y3="0.26305"
                           yFract="0.02975937"
                           z3="5.5203"
                           zFract="0.6671439"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25309"
                           xFract="0.14176455"
                           y3="1.40033"
                           yFract="0.15842211"
                           z3="6.90906"
                           zFract="0.83497948"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79953"
                           xFract="0.99550826"
                           y3="2.90804"
                           yFract="0.32899233"
                           z3="0.19866"
                           zFract="0.02400862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73389"
                           xFract="0.19615841"
                           y3="4.43482"
                           yFract="0.50171997"
                           z3="1.5192"
                           zFract="0.18359963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28148"
                           xFract="0.03184439"
                           y3="2.79451"
                           yFract="0.31614845"
                           z3="2.6231"
                           zFract="0.31700907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60587"
                           xFract="0.18167525"
                           y3="4.37466"
                           yFract="0.49491395"
                           z3="3.89067"
                           zFract="0.4701985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02944"
                           xFract="0.00333061"
                           y3="2.5915"
                           yFract="0.29318153"
                           z3="5.24656"
                           zFract="0.63406165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46581"
                           xFract="0.16582999"
                           y3="4.3485"
                           yFract="0.49195442"
                           z3="7.0194"
                           zFract="0.84831438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19144"
                           xFract="0.02165799"
                           y3="5.83246"
                           yFract="0.65983776"
                           z3="8.22959"
                           zFract="0.99456927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23802"
                           xFract="0.14005966"
                           y3="7.56393"
                           yFract="0.85572239"
                           z3="1.20083"
                           zFract="0.14512371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29027"
                           xFract="0.03283882"
                           y3="6.07571"
                           yFract="0.68735711"
                           z3="2.7290"
                           zFract="0.32980738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31966"
                           xFract="0.14929575"
                           y3="7.55831"
                           yFract="0.85508659"
                           z3="4.29641"
                           zFract="0.51923332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12106"
                           xFract="0.01369576"
                           y3="5.75069"
                           yFract="0.65058695"
                           z3="5.48524"
                           zFract="0.6629068"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26367"
                           xFract="0.14296149"
                           y3="7.53107"
                           yFract="0.85200487"
                           z3="6.74375"
                           zFract="0.8150013"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01947"
                           xFract="0.34159862"
                           y3="0.16234"
                           yFract="0.01836585"
                           z3="7.94164"
                           zFract="0.9597697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49384"
                           xFract="0.50839702"
                           y3="1.2483"
                           yFract="0.14122265"
                           z3="1.46929"
                           zFract="0.17756786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06378"
                           xFract="0.3466115"
                           y3="8.64969"
                           yFract="0.97855657"
                           z3="2.83001"
                           zFract="0.34201473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39076"
                           xFract="0.49673538"
                           y3="1.52964"
                           yFract="0.1730512"
                           z3="4.35743"
                           zFract="0.52660776"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18725"
                           xFract="0.36057991"
                           y3="8.76993"
                           yFract="0.99215956"
                           z3="5.63527"
                           zFract="0.68103835"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45883"
                           xFract="0.50443627"
                           y3="1.58126"
                           yFract="0.17889108"
                           z3="6.90555"
                           zFract="0.83455529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98251"
                           xFract="0.33741727"
                           y3="2.90289"
                           yFract="0.3284097"
                           z3="8.15626"
                           zFract="0.98570714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20746"
                           xFract="0.47599829"
                           y3="4.56016"
                           yFract="0.51589994"
                           z3="1.48866"
                           zFract="0.17990878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94471"
                           xFract="0.33314088"
                           y3="2.56834"
                           yFract="0.29056139"
                           z3="2.69184"
                           zFract="0.32531649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03748"
                           xFract="0.45676811"
                           y3="4.39647"
                           yFract="0.49738136"
                           z3="4.07767"
                           zFract="0.49279798"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7715"
                           xFract="0.31354529"
                           y3="2.8546"
                           yFract="0.32294655"
                           z3="5.69185"
                           zFract="0.6878762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29817"
                           xFract="0.48626049"
                           y3="4.48051"
                           yFract="0.50688897"
                           z3="6.74296"
                           zFract="0.81490583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81567"
                           xFract="0.31854233"
                           y3="6.04768"
                           yFract="0.68418602"
                           z3="0.10105"
                           zFract="0.01221218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5866"
                           xFract="0.51889115"
                           y3="7.15742"
                           yFract="0.80973311"
                           z3="1.23059"
                           zFract="0.14872029"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82303"
                           xFract="0.31937498"
                           y3="6.20097"
                           yFract="0.70152802"
                           z3="2.97776"
                           zFract="0.35987074"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61875"
                           xFract="0.52252834"
                           y3="7.44834"
                           yFract="0.84264546"
                           z3="4.45981"
                           zFract="0.53898068"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66576"
                           xFract="0.30158271"
                           y3="6.0836"
                           yFract="0.68824972"
                           z3="5.5118"
                           zFract="0.66611665"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45978"
                           xFract="0.50454375"
                           y3="7.05754"
                           yFract="0.79843348"
                           z3="6.94555"
                           zFract="0.8393894"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00056"
                           xFract="0.67885524"
                           y3="8.70938"
                           yFract="0.98530942"
                           z3="8.25444"
                           zFract="0.99757247"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20121"
                           xFract="0.81468716"
                           y3="1.51148"
                           yFract="0.17099673"
                           z3="1.57991"
                           zFract="0.1909366"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84072"
                           xFract="0.66077223"
                           y3="8.71877"
                           yFract="0.98637173"
                           z3="2.89524"
                           zFract="0.34989796"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18388"
                           xFract="0.81272658"
                           y3="1.85668"
                           yFract="0.21004989"
                           z3="3.91875"
                           zFract="0.47359204"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17218"
                           xFract="0.69827095"
                           y3="0.03745"
                           yFract="0.00423679"
                           z3="5.4091"
                           zFract="0.65370506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29323"
                           xFract="0.82509756"
                           y3="1.69647"
                           yFract="0.19192501"
                           z3="6.98019"
                           zFract="0.84357574"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79158"
                           xFract="0.65521292"
                           y3="3.19965"
                           yFract="0.36198274"
                           z3="0.41346"
                           zFract="0.04996781"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46835"
                           xFract="0.84490923"
                           y3="4.7780"
                           yFract="0.54054461"
                           z3="1.45153"
                           zFract="0.17542151"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71239"
                           xFract="0.646254"
                           y3="3.10304"
                           yFract="0.35105306"
                           z3="2.90231"
                           zFract="0.35075239"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56073"
                           xFract="0.85536037"
                           y3="4.51294"
                           yFract="0.51055784"
                           z3="4.04271"
                           zFract="0.48857296"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88515"
                           xFract="0.66579868"
                           y3="3.15897"
                           yFract="0.35738054"
                           z3="5.47366"
                           zFract="0.66150732"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53427"
                           xFract="0.85236689"
                           y3="4.26193"
                           yFract="0.48216059"
                           z3="6.7676"
                           zFract="0.81788364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01697"
                           xFract="0.68071174"
                           y3="5.57847"
                           yFract="0.63110336"
                           z3="8.05773"
                           zFract="0.97379951"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.49424"
                           xFract="0.84783822"
                           y3="7.25398"
                           yFract="0.82065713"
                           z3="1.33714"
                           zFract="0.16159716"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85068"
                           xFract="0.66189902"
                           y3="5.79021"
                           yFract="0.65505793"
                           z3="2.91766"
                           zFract="0.35260748"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53675"
                           xFract="0.85264746"
                           y3="7.22447"
                           yFract="0.81731861"
                           z3="4.13623"
                           zFract="0.49987512"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10654"
                           xFract="0.69084497"
                           y3="5.74649"
                           yFract="0.6501118"
                           z3="5.54558"
                           zFract="0.67019906"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25748"
                           xFract="0.82105309"
                           y3="7.24817"
                           yFract="0.81999983"
                           z3="6.76338"
                           zFract="0.81737364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s9s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s21s26s31;s8s10s15s16s21s26s28s32;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s5s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s44;s26s28s32s34s44s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.386">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.41367"
                           xFract="0.95185516"
                           y3="0.07445"
                           yFract="0.00842268"
                           z3="8.13961"
                           zFract="0.98369494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40218"
                           xFract="0.1586314"
                           y3="1.20138"
                           yFract="0.1359145"
                           z3="1.10351"
                           zFract="0.13336231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8115"
                           xFract="0.99686245"
                           y3="0.0575"
                           yFract="0.00650509"
                           z3="2.84099"
                           zFract="0.34334169"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63611"
                           xFract="0.18509637"
                           y3="1.37175"
                           yFract="0.1551888"
                           z3="4.06871"
                           zFract="0.49171513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62695"
                           xFract="0.97598395"
                           y3="0.24604"
                           yFract="0.02783499"
                           z3="5.50835"
                           zFract="0.66569971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23445"
                           xFract="0.13965577"
                           y3="1.39686"
                           yFract="0.15802954"
                           z3="6.91888"
                           zFract="0.83616626"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80318"
                           xFract="0.9959212"
                           y3="2.90423"
                           yFract="0.32856129"
                           z3="0.20985"
                           zFract="0.02536097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74188"
                           xFract="0.19706234"
                           y3="4.43066"
                           yFract="0.50124934"
                           z3="1.52171"
                           zFract="0.18390297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27534"
                           xFract="0.03114976"
                           y3="2.79002"
                           yFract="0.31564049"
                           z3="2.61254"
                           zFract="0.31573286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61203"
                           xFract="0.18237215"
                           y3="4.38156"
                           yFract="0.49569456"
                           z3="3.8782"
                           zFract="0.46869146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03309"
                           xFract="0.00374354"
                           y3="2.60161"
                           yFract="0.29432529"
                           z3="5.24864"
                           zFract="0.63431302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47512"
                           xFract="0.16688325"
                           y3="4.34022"
                           yFract="0.49101769"
                           z3="7.0372"
                           zFract="0.85046556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18899"
                           xFract="0.02138081"
                           y3="5.83274"
                           yFract="0.65986943"
                           z3="8.25193"
                           zFract="0.99726913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23877"
                           xFract="0.1401445"
                           y3="7.56536"
                           yFract="0.85588417"
                           z3="1.20753"
                           zFract="0.14593342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29568"
                           xFract="0.03345086"
                           y3="6.07433"
                           yFract="0.68720099"
                           z3="2.73469"
                           zFract="0.33049504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31941"
                           xFract="0.14926747"
                           y3="7.56877"
                           yFract="0.85626995"
                           z3="4.3013"
                           zFract="0.5198243"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12063"
                           xFract="0.01364711"
                           y3="5.75906"
                           yFract="0.65153387"
                           z3="5.47966"
                           zFract="0.66223244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27275"
                           xFract="0.14398873"
                           y3="7.54288"
                           yFract="0.85334096"
                           z3="6.75999"
                           zFract="0.81696395"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02178"
                           xFract="0.34185996"
                           y3="0.17578"
                           yFract="0.01988634"
                           z3="7.94774"
                           zFract="0.9605069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49748"
                           xFract="0.50880882"
                           y3="1.24799"
                           yFract="0.14118758"
                           z3="1.4595"
                           zFract="0.17638471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07398"
                           xFract="0.34776545"
                           y3="8.64991"
                           yFract="0.97858146"
                           z3="2.82924"
                           zFract="0.34192167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40133"
                           xFract="0.49793118"
                           y3="1.52763"
                           yFract="0.17282381"
                           z3="4.36071"
                           zFract="0.52700416"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19634"
                           xFract="0.36160828"
                           y3="8.76712"
                           yFract="0.99184166"
                           z3="5.63788"
                           zFract="0.68135378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45451"
                           xFract="0.50394754"
                           y3="1.57712"
                           yFract="0.17842271"
                           z3="6.90654"
                           zFract="0.83467493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96768"
                           xFract="0.33573952"
                           y3="2.89627"
                           yFract="0.32766076"
                           z3="8.15097"
                           zFract="0.98506783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19665"
                           xFract="0.47477533"
                           y3="4.5684"
                           yFract="0.51683214"
                           z3="1.49033"
                           zFract="0.1801106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95541"
                           xFract="0.33435139"
                           y3="2.55186"
                           yFract="0.28869698"
                           z3="2.6822"
                           zFract="0.32415147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04238"
                           xFract="0.45732246"
                           y3="4.40284"
                           yFract="0.49810201"
                           z3="4.08369"
                           zFract="0.49352551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77667"
                           xFract="0.31413018"
                           y3="2.85458"
                           yFract="0.32294429"
                           z3="5.69926"
                           zFract="0.68877172"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30839"
                           xFract="0.4874167"
                           y3="4.48602"
                           yFract="0.50751233"
                           z3="6.7437"
                           zFract="0.81499526"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8221"
                           xFract="0.31926976"
                           y3="6.03651"
                           yFract="0.68292234"
                           z3="0.08847"
                           zFract="0.01069185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57791"
                           xFract="0.51790803"
                           y3="7.17557"
                           yFract="0.81178645"
                           z3="1.22089"
                           zFract="0.14754802"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80193"
                           xFract="0.31698789"
                           y3="6.19167"
                           yFract="0.7004759"
                           z3="2.99325"
                           zFract="0.36174275"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62136"
                           xFract="0.52282361"
                           y3="7.45181"
                           yFract="0.84303803"
                           z3="4.45406"
                           zFract="0.53828577"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66088"
                           xFract="0.30103063"
                           y3="6.08573"
                           yFract="0.68849069"
                           z3="5.50567"
                           zFract="0.66537582"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46166"
                           xFract="0.50475644"
                           y3="7.07598"
                           yFract="0.80051964"
                           z3="6.94063"
                           zFract="0.83879481"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0058"
                           xFract="0.67944805"
                           y3="8.70137"
                           yFract="0.98440323"
                           z3="8.25263"
                           zFract="0.99735372"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20809"
                           xFract="0.8154655"
                           y3="1.50291"
                           yFract="0.17002719"
                           z3="1.57152"
                           zFract="0.18992265"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83172"
                           xFract="0.65975404"
                           y3="8.72342"
                           yFract="0.98689779"
                           z3="2.89075"
                           zFract="0.34935533"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17156"
                           xFract="0.81133279"
                           y3="1.86055"
                           yFract="0.21048771"
                           z3="3.91138"
                           zFract="0.47270136"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17555"
                           xFract="0.69865221"
                           y3="0.03167"
                           yFract="0.00358289"
                           z3="5.3947"
                           zFract="0.65196478"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28348"
                           xFract="0.82399452"
                           y3="1.69685"
                           yFract="0.191968"
                           z3="6.9822"
                           zFract="0.84381866"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79074"
                           xFract="0.65511789"
                           y3="3.19839"
                           yFract="0.3618402"
                           z3="0.42505"
                           zFract="0.0513685"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4930"
                           xFract="0.84769794"
                           y3="4.77249"
                           yFract="0.53992125"
                           z3="1.45636"
                           zFract="0.17600523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70103"
                           xFract="0.64496882"
                           y3="3.10586"
                           yFract="0.3513721"
                           z3="2.88065"
                           zFract="0.34813472"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5523"
                           xFract="0.85440666"
                           y3="4.5092"
                           yFract="0.51013473"
                           z3="4.0452"
                           zFract="0.48887388"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88656"
                           xFract="0.6659582"
                           y3="3.17238"
                           yFract="0.35889764"
                           z3="5.46034"
                           zFract="0.65989756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53108"
                           xFract="0.852006"
                           y3="4.24881"
                           yFract="0.48067629"
                           z3="6.76879"
                           zFract="0.81802745"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01866"
                           xFract="0.68090293"
                           y3="5.58554"
                           yFract="0.63190321"
                           z3="8.05942"
                           zFract="0.97400375"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47978"
                           xFract="0.84620233"
                           y3="7.2658"
                           yFract="0.82199435"
                           z3="1.34603"
                           zFract="0.16267154"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8536"
                           xFract="0.66222937"
                           y3="5.8005"
                           yFract="0.65622206"
                           z3="2.91242"
                           zFract="0.35197421"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53925"
                           xFract="0.85293029"
                           y3="7.20207"
                           yFract="0.81478445"
                           z3="4.12841"
                           zFract="0.49893005"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10166"
                           xFract="0.69029289"
                           y3="5.7506"
                           yFract="0.65057677"
                           z3="5.5517"
                           zFract="0.67093868"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27561"
                           xFract="0.82310418"
                           y3="7.24907"
                           yFract="0.82010165"
                           z3="6.76839"
                           zFract="0.81797911"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s21s26s31;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s39s44;s26s28s32s34s44s46;s39s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.387">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.42166"
                           xFract="0.95275908"
                           y3="0.07564"
                           yFract="0.0085573"
                           z3="8.15524"
                           zFract="0.98558387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40216"
                           xFract="0.15862914"
                           y3="1.20588"
                           yFract="0.13642359"
                           z3="1.08434"
                           zFract="0.13104556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79878"
                           xFract="0.99542342"
                           y3="0.04587"
                           yFract="0.00518936"
                           z3="2.82765"
                           zFract="0.34172952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63109"
                           xFract="0.18452844"
                           y3="1.35545"
                           yFract="0.15334474"
                           z3="4.0903"
                           zFract="0.49432435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61325"
                           xFract="0.97443404"
                           y3="0.2278"
                           yFract="0.02577147"
                           z3="5.49543"
                           zFract="0.66413829"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21653"
                           xFract="0.13762845"
                           y3="1.39381"
                           yFract="0.15768449"
                           z3="6.9290"
                           zFract="0.83738929"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80672"
                           xFract="0.99632168"
                           y3="2.90129"
                           yFract="0.32822869"
                           z3="0.2207"
                           zFract="0.02667222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74917"
                           xFract="0.19788707"
                           y3="4.42615"
                           yFract="0.50073912"
                           z3="1.52298"
                           zFract="0.18405645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26832"
                           xFract="0.03035557"
                           y3="2.78574"
                           yFract="0.31515629"
                           z3="2.60239"
                           zFract="0.31450621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61741"
                           xFract="0.1829808"
                           y3="4.38737"
                           yFract="0.49635186"
                           z3="3.86781"
                           zFract="0.4674358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03721"
                           xFract="0.00420964"
                           y3="2.61459"
                           yFract="0.29579375"
                           z3="5.25148"
                           zFract="0.63465624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48423"
                           xFract="0.16791388"
                           y3="4.33182"
                           yFract="0.49006738"
                           z3="7.05426"
                           zFract="0.85252731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18575"
                           xFract="0.02101427"
                           y3="5.83324"
                           yFract="0.659926"
                           z3="8.27401"
                           zFract="0.99993756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24091"
                           xFract="0.14038661"
                           y3="7.56769"
                           yFract="0.85614776"
                           z3="1.21407"
                           zFract="0.1467238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30057"
                           xFract="0.03400408"
                           y3="6.07204"
                           yFract="0.68694192"
                           z3="2.74048"
                           zFract="0.33119477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31924"
                           xFract="0.14924824"
                           y3="7.58035"
                           yFract="0.85758002"
                           z3="4.30611"
                           zFract="0.5204056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1206"
                           xFract="0.01364372"
                           y3="5.76745"
                           yFract="0.65248305"
                           z3="5.47454"
                           zFract="0.66161367"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28178"
                           xFract="0.14501031"
                           y3="7.55522"
                           yFract="0.85473701"
                           z3="6.77768"
                           zFract="0.81910184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02407"
                           xFract="0.34211903"
                           y3="0.18727"
                           yFract="0.02118623"
                           z3="7.95609"
                           zFract="0.96151602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50141"
                           xFract="0.50925343"
                           y3="1.24802"
                           yFract="0.14119098"
                           z3="1.44855"
                           zFract="0.17506137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08425"
                           xFract="0.34892731"
                           y3="8.65029"
                           yFract="0.97862445"
                           z3="2.82807"
                           zFract="0.34178027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4125"
                           xFract="0.49919487"
                           y3="1.52544"
                           yFract="0.17257605"
                           z3="4.36321"
                           zFract="0.52730629"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.20374"
                           xFract="0.36244545"
                           y3="8.76467"
                           yFract="0.99156448"
                           z3="5.64007"
                           zFract="0.68161844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45293"
                           xFract="0.50376879"
                           y3="1.57354"
                           yFract="0.1780177"
                           z3="6.90715"
                           zFract="0.83474865"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95287"
                           xFract="0.33406403"
                           y3="2.88931"
                           yFract="0.32687337"
                           z3="8.14749"
                           zFract="0.98464726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18573"
                           xFract="0.47353993"
                           y3="4.57697"
                           yFract="0.51780168"
                           z3="1.49218"
                           zFract="0.18033418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9666"
                           xFract="0.33561734"
                           y3="2.53671"
                           yFract="0.28698303"
                           z3="2.67141"
                           zFract="0.32284747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04796"
                           xFract="0.45795374"
                           y3="4.40933"
                           yFract="0.49883624"
                           z3="4.0906"
                           zFract="0.4943606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78188"
                           xFract="0.3147196"
                           y3="2.85474"
                           yFract="0.32296239"
                           z3="5.70546"
                           zFract="0.68952101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31801"
                           xFract="0.48850503"
                           y3="4.49163"
                           yFract="0.508147"
                           z3="6.74489"
                           zFract="0.81513907"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8280"
                           xFract="0.31993724"
                           y3="6.02526"
                           yFract="0.6816496"
                           z3="0.07493"
                           zFract="0.0090555"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56911"
                           xFract="0.51691247"
                           y3="7.1943"
                           yFract="0.81390541"
                           z3="1.21194"
                           zFract="0.14646638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78188"
                           xFract="0.3147196"
                           y3="6.18307"
                           yFract="0.69950296"
                           z3="3.00745"
                           zFract="0.36345886"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62353"
                           xFract="0.52306911"
                           y3="7.45312"
                           yFract="0.84318623"
                           z3="4.44706"
                           zFract="0.5374398"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65716"
                           xFract="0.30060978"
                           y3="6.08656"
                           yFract="0.68858459"
                           z3="5.49997"
                           zFract="0.66468696"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46401"
                           xFract="0.5050223"
                           y3="7.0954"
                           yFract="0.80271666"
                           z3="6.93547"
                           zFract="0.83817121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01009"
                           xFract="0.67993339"
                           y3="8.69402"
                           yFract="0.98357171"
                           z3="8.25056"
                           zFract="0.99710356"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21488"
                           xFract="0.81623367"
                           y3="1.49417"
                           yFract="0.16903841"
                           z3="1.56199"
                           zFract="0.18877092"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82347"
                           xFract="0.6588207"
                           y3="8.72787"
                           yFract="0.98740123"
                           z3="2.88573"
                           zFract="0.34874865"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1601"
                           xFract="0.8100363"
                           y3="1.86206"
                           yFract="0.21065854"
                           z3="3.90505"
                           zFract="0.47193636"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17855"
                           xFract="0.6989916"
                           y3="0.02705"
                           yFract="0.00306022"
                           z3="5.38114"
                           zFract="0.65032602"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27232"
                           xFract="0.82273197"
                           y3="1.69816"
                           yFract="0.19211621"
                           z3="6.9839"
                           zFract="0.84402411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7903"
                           xFract="0.65506811"
                           y3="3.19631"
                           yFract="0.36160488"
                           z3="0.43512"
                           zFract="0.05258549"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51801"
                           xFract="0.85052737"
                           y3="4.76513"
                           yFract="0.5390886"
                           z3="1.46183"
                           zFract="0.1766663"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68841"
                           xFract="0.64354109"
                           y3="3.11003"
                           yFract="0.35184386"
                           z3="2.85749"
                           zFract="0.34533576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54424"
                           xFract="0.85349482"
                           y3="4.50425"
                           yFract="0.50957473"
                           z3="4.04716"
                           zFract="0.48911076"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88744"
                           xFract="0.66605775"
                           y3="3.18565"
                           yFract="0.3603989"
                           z3="5.4469"
                           zFract="0.6582733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52893"
                           xFract="0.85176277"
                           y3="4.23516"
                           yFract="0.47913204"
                           z3="6.7708"
                           zFract="0.81827037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01996"
                           xFract="0.68105"
                           y3="5.59342"
                           yFract="0.63279469"
                           z3="8.06213"
                           zFract="0.97433126"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46426"
                           xFract="0.84444652"
                           y3="7.27763"
                           yFract="0.8233327"
                           z3="1.35548"
                           zFract="0.1638136"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8559"
                           xFract="0.66248957"
                           y3="5.81145"
                           yFract="0.65746085"
                           z3="2.90705"
                           zFract="0.35132523"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5411"
                           xFract="0.85313958"
                           y3="7.18003"
                           yFract="0.81229102"
                           z3="4.12049"
                           zFract="0.49797289"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09526"
                           xFract="0.68956884"
                           y3="5.75403"
                           yFract="0.65096481"
                           z3="5.55652"
                           zFract="0.67152119"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29542"
                           xFract="0.82534532"
                           y3="7.25023"
                           yFract="0.82023289"
                           z3="6.7742"
                           zFract="0.81868127"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8s9;s4s6s9;;s12;;s8s10s14;s15;s10s12s16;s13s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s21s26s31;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s39s44;s26s28s32s34s44s46s50;s39s46s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.388">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.43081"
                           xFract="0.95379424"
                           y3="0.07633"
                           yFract="0.00863536"
                           z3="8.17142"
                           zFract="0.98753927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40284"
                           xFract="0.15870607"
                           y3="1.21051"
                           yFract="0.13694739"
                           z3="1.06652"
                           zFract="0.12889196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78532"
                           xFract="0.99390066"
                           y3="0.03479"
                           yFract="0.00393586"
                           z3="2.81401"
                           zFract="0.34008108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62603"
                           xFract="0.183956"
                           y3="1.3378"
                           yFract="0.15134796"
                           z3="4.11281"
                           zFract="0.49704474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5990"
                           xFract="0.97282191"
                           y3="0.20867"
                           yFract="0.02360725"
                           z3="5.48174"
                           zFract="0.66248381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19937"
                           xFract="0.1356871"
                           y3="1.39118"
                           yFract="0.15738695"
                           z3="6.93909"
                           zFract="0.83860869"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81004"
                           xFract="0.99669728"
                           y3="2.8993"
                           yFract="0.32800355"
                           z3="0.2310"
                           zFract="0.027917"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75567"
                           xFract="0.19862243"
                           y3="4.42127"
                           yFract="0.50018704"
                           z3="1.52295"
                           zFract="0.18405282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26057"
                           xFract="0.0294788"
                           y3="2.78165"
                           yFract="0.31469358"
                           z3="2.59291"
                           zFract="0.31336052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6219"
                           xFract="0.18348876"
                           y3="4.39174"
                           yFract="0.49684625"
                           z3="3.85967"
                           zFract="0.46645206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04164"
                           xFract="0.00471082"
                           y3="2.63016"
                           yFract="0.29755521"
                           z3="5.25498"
                           zFract="0.63507923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49287"
                           xFract="0.16889134"
                           y3="4.32355"
                           yFract="0.48913178"
                           z3="7.07044"
                           zFract="0.85448271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18186"
                           xFract="0.02057418"
                           y3="5.83397"
                           yFract="0.66000859"
                           z3="0.02106"
                           zFract="0.00254516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24454"
                           xFract="0.14079728"
                           y3="7.57084"
                           yFract="0.85650413"
                           z3="1.22042"
                           zFract="0.14749122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30488"
                           xFract="0.03449168"
                           y3="6.06892"
                           yFract="0.68658894"
                           z3="2.74626"
                           zFract="0.3318933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31918"
                           xFract="0.14924145"
                           y3="7.59302"
                           yFract="0.8590134"
                           z3="4.3108"
                           zFract="0.5209724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12101"
                           xFract="0.0136901"
                           y3="5.7757"
                           yFract="0.65341638"
                           z3="5.47005"
                           zFract="0.66107105"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29072"
                           xFract="0.14602171"
                           y3="7.56795"
                           yFract="0.85617718"
                           z3="6.79666"
                           zFract="0.82139562"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02632"
                           xFract="0.34237358"
                           y3="0.1967"
                           yFract="0.02225306"
                           z3="7.96659"
                           zFract="0.96278498"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50569"
                           xFract="0.50973764"
                           y3="1.24834"
                           yFract="0.14122718"
                           z3="1.43639"
                           zFract="0.1735918"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09449"
                           xFract="0.35008579"
                           y3="8.65084"
                           yFract="0.97868667"
                           z3="2.82652"
                           zFract="0.34159295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42417"
                           xFract="0.50051512"
                           y3="1.52312"
                           yFract="0.17231358"
                           z3="4.36493"
                           zFract="0.52751416"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.20938"
                           xFract="0.36308352"
                           y3="8.76261"
                           yFract="0.99133143"
                           z3="5.64184"
                           zFract="0.68183235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45422"
                           xFract="0.50391473"
                           y3="1.57061"
                           yFract="0.17768622"
                           z3="6.90736"
                           zFract="0.83477403"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9383"
                           xFract="0.3324157"
                           y3="2.88199"
                           yFract="0.32604524"
                           z3="8.14589"
                           zFract="0.98445389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17482"
                           xFract="0.47230566"
                           y3="4.58585"
                           yFract="0.5188063"
                           z3="1.49417"
                           zFract="0.18057468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97802"
                           xFract="0.3369093"
                           y3="2.52288"
                           yFract="0.28541841"
                           z3="2.65976"
                           zFract="0.32143953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05418"
                           xFract="0.45865742"
                           y3="4.41591"
                           yFract="0.49958065"
                           z3="4.09832"
                           zFract="0.49529359"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78708"
                           xFract="0.31530788"
                           y3="2.85506"
                           yFract="0.32299859"
                           z3="5.71035"
                           zFract="0.69011198"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32691"
                           xFract="0.4895119"
                           y3="4.49729"
                           yFract="0.50878733"
                           z3="6.74656"
                           zFract="0.8153409"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83336"
                           xFract="0.32054363"
                           y3="6.01405"
                           yFract="0.68038139"
                           z3="0.06049"
                           zFract="0.00731039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56016"
                           xFract="0.51589994"
                           y3="7.21346"
                           yFract="0.81607302"
                           z3="1.20379"
                           zFract="0.14548143"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76317"
                           xFract="0.3126029"
                           y3="6.17544"
                           yFract="0.69863976"
                           z3="3.02016"
                           zFract="0.3649949"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62518"
                           xFract="0.52325578"
                           y3="7.45219"
                           yFract="0.84308102"
                           z3="4.43884"
                           zFract="0.53644639"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6546"
                           xFract="0.30032016"
                           y3="6.08614"
                           yFract="0.68853708"
                           z3="5.49486"
                           zFract="0.6640694"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46681"
                           xFract="0.50533907"
                           y3="7.11564"
                           yFract="0.80500645"
                           z3="6.93012"
                           zFract="0.83752464"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01342"
                           xFract="0.68031012"
                           y3="8.68742"
                           yFract="0.98282504"
                           z3="8.24817"
                           zFract="0.99681472"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22147"
                           xFract="0.81697921"
                           y3="1.48533"
                           yFract="0.16803833"
                           z3="1.5514"
                           zFract="0.18749109"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81605"
                           xFract="0.65798126"
                           y3="8.73212"
                           yFract="0.98788204"
                           z3="2.88018"
                           zFract="0.34807792"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14961"
                           xFract="0.80884955"
                           y3="1.86132"
                           yFract="0.21057482"
                           z3="3.89977"
                           zFract="0.47129826"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18122"
                           xFract="0.69929367"
                           y3="0.02353"
                           yFract="0.002662"
                           z3="5.36855"
                           zFract="0.64880448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25989"
                           xFract="0.82132574"
                           y3="1.70027"
                           yFract="0.19235491"
                           z3="6.98527"
                           zFract="0.84418968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79027"
                           xFract="0.65506472"
                           y3="3.19354"
                           yFract="0.36129151"
                           z3="0.44356"
                           zFract="0.05360548"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54305"
                           xFract="0.85336019"
                           y3="4.75594"
                           yFract="0.53804892"
                           z3="1.46795"
                           zFract="0.17740592"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67469"
                           xFract="0.64198892"
                           y3="3.11545"
                           yFract="0.35245703"
                           z3="2.83311"
                           zFract="0.34238937"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53658"
                           xFract="0.85262823"
                           y3="4.49815"
                           yFract="0.50888462"
                           z3="4.04856"
                           zFract="0.48927995"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88775"
                           xFract="0.66609282"
                           y3="3.19866"
                           yFract="0.36187074"
                           z3="5.43338"
                           zFract="0.65663937"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52785"
                           xFract="0.85164059"
                           y3="4.22118"
                           yFract="0.47755046"
                           z3="6.77364"
                           zFract="0.81861359"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02097"
                           xFract="0.68116427"
                           y3="5.60206"
                           yFract="0.63377215"
                           z3="8.06595"
                           zFract="0.97479292"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4478"
                           xFract="0.84258437"
                           y3="7.28929"
                           yFract="0.82465182"
                           z3="1.36549"
                           zFract="0.16502334"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85754"
                           xFract="0.66267511"
                           y3="5.82295"
                           yFract="0.65876187"
                           z3="2.90147"
                           zFract="0.35065087"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.54219"
                           xFract="0.8532629"
                           y3="7.15854"
                           yFract="0.80985981"
                           z3="4.11252"
                           zFract="0.4970097"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08748"
                           xFract="0.68868867"
                           y3="5.75685"
                           yFract="0.65128385"
                           z3="5.5601"
                           zFract="0.67195384"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31678"
                           xFract="0.82776182"
                           y3="7.25158"
                           yFract="0.82038561"
                           z3="6.7807"
                           zFract="0.81946681"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;s4s6s9;;s8;s13;s8s10s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s39s44;s26s28s32s34s44s46s50;s39s46s51;s30s34s36s46s47s48s49s51s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.389">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.44089"
                           xFract="0.95493461"
                           y3="0.0765"
                           yFract="0.0086546"
                           z3="8.18797"
                           zFract="0.98953938"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4042"
                           xFract="0.15885993"
                           y3="1.21522"
                           yFract="0.13748025"
                           z3="1.0504"
                           zFract="0.12694382"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77128"
                           xFract="0.99231229"
                           y3="0.02439"
                           yFract="0.00275929"
                           z3="2.80024"
                           zFract="0.33841694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62101"
                           xFract="0.18338807"
                           y3="1.31909"
                           yFract="0.14923127"
                           z3="4.13592"
                           zFract="0.49983765"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58435"
                           xFract="0.97116452"
                           y3="0.18902"
                           yFract="0.02138421"
                           z3="5.46747"
                           zFract="0.66075924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.1830"
                           xFract="0.13383513"
                           y3="1.38896"
                           yFract="0.1571358"
                           z3="6.94882"
                           zFract="0.83978459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81303"
                           xFract="0.99703555"
                           y3="2.89835"
                           yFract="0.32789608"
                           z3="0.24054"
                           zFract="0.02906994"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76129"
                           xFract="0.19925823"
                           y3="4.41605"
                           yFract="0.49959649"
                           z3="1.52159"
                           zFract="0.18388846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25225"
                           xFract="0.02853754"
                           y3="2.77771"
                           yFract="0.31424784"
                           z3="2.58435"
                           zFract="0.31232602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62539"
                           xFract="0.18388359"
                           y3="4.39433"
                           yFract="0.49713926"
                           z3="3.85394"
                           zFract="0.46575957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04628"
                           xFract="0.00523575"
                           y3="2.64806"
                           yFract="0.29958027"
                           z3="5.25906"
                           zFract="0.63557231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5008"
                           xFract="0.16978848"
                           y3="4.31565"
                           yFract="0.48823804"
                           z3="7.08559"
                           zFract="0.85631363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17749"
                           xFract="0.0200798"
                           y3="5.83495"
                           yFract="0.66011945"
                           z3="0.04188"
                           zFract="0.00506132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24971"
                           xFract="0.14138217"
                           y3="7.57475"
                           yFract="0.85694648"
                           z3="1.22655"
                           zFract="0.14823204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30858"
                           xFract="0.03491027"
                           y3="6.06504"
                           yFract="0.68614999"
                           z3="2.75194"
                           zFract="0.33257975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31924"
                           xFract="0.14924824"
                           y3="7.60669"
                           yFract="0.86055991"
                           z3="4.31535"
                           zFract="0.52152228"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12193"
                           xFract="0.01379418"
                           y3="5.78365"
                           yFract="0.65431578"
                           z3="5.46631"
                           zFract="0.66061906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29953"
                           xFract="0.1470184"
                           y3="7.58092"
                           yFract="0.8576445"
                           z3="6.81674"
                           zFract="0.82382235"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02853"
                           xFract="0.3426236"
                           y3="0.2040"
                           yFract="0.02307892"
                           z3="7.97906"
                           zFract="0.96429201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51033"
                           xFract="0.51026257"
                           y3="1.24892"
                           yFract="0.14129279"
                           z3="1.42304"
                           zFract="0.17197842"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1046"
                           xFract="0.35122955"
                           y3="8.65157"
                           yFract="0.97876926"
                           z3="2.82463"
                           zFract="0.34136454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43626"
                           xFract="0.50188288"
                           y3="1.52072"
                           yFract="0.17204207"
                           z3="4.36586"
                           zFract="0.52762655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21323"
                           xFract="0.36351908"
                           y3="8.7610"
                           yFract="0.99114929"
                           z3="5.64322"
                           zFract="0.68199913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45841"
                           xFract="0.50438876"
                           y3="1.56841"
                           yFract="0.17743733"
                           z3="6.90717"
                           zFract="0.83475107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92421"
                           xFract="0.33082167"
                           y3="2.87427"
                           yFract="0.32517186"
                           z3="8.14623"
                           zFract="0.98449498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16406"
                           xFract="0.47108836"
                           y3="4.5950"
                           yFract="0.51984145"
                           z3="1.49629"
                           zFract="0.18083089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98941"
                           xFract="0.33819788"
                           y3="2.51033"
                           yFract="0.28399861"
                           z3="2.64753"
                           zFract="0.3199615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06104"
                           xFract="0.4594335"
                           y3="4.42252"
                           yFract="0.50032845"
                           z3="4.10678"
                           zFract="0.496316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79222"
                           xFract="0.31588938"
                           y3="2.8555"
                           yFract="0.32304837"
                           z3="5.71386"
                           zFract="0.69053617"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33502"
                           xFract="0.4904294"
                           y3="4.50292"
                           yFract="0.50942426"
                           z3="6.74875"
                           zFract="0.81560556"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83816"
                           xFract="0.32108666"
                           y3="6.00302"
                           yFract="0.67913355"
                           z3="0.04519"
                           zFract="0.00546134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55099"
                           xFract="0.51486252"
                           y3="7.23291"
                           yFract="0.81827344"
                           z3="1.19647"
                           zFract="0.14459679"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74607"
                           xFract="0.31066834"
                           y3="6.16906"
                           yFract="0.69791798"
                           z3="3.03121"
                           zFract="0.36633032"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62625"
                           xFract="0.52337683"
                           y3="7.4490"
                           yFract="0.84272013"
                           z3="4.42943"
                           zFract="0.53530917"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65316"
                           xFract="0.30015725"
                           y3="6.08451"
                           yFract="0.68835267"
                           z3="5.49049"
                           zFract="0.66354128"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47008"
                           xFract="0.50570901"
                           y3="7.13653"
                           yFract="0.80736978"
                           z3="6.92462"
                           zFract="0.83685995"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01582"
                           xFract="0.68058164"
                           y3="8.68165"
                           yFract="0.98217227"
                           z3="8.24536"
                           zFract="0.99647512"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22773"
                           xFract="0.81768742"
                           y3="1.47647"
                           yFract="0.16703598"
                           z3="1.53986"
                           zFract="0.18609645"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80952"
                           xFract="0.65724251"
                           y3="8.73614"
                           yFract="0.98833683"
                           z3="2.87414"
                           zFract="0.34734796"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14013"
                           xFract="0.80777705"
                           y3="1.85849"
                           yFract="0.21025466"
                           z3="3.89551"
                           zFract="0.47078342"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18357"
                           xFract="0.69955953"
                           y3="0.02103"
                           yFract="0.00237917"
                           z3="5.35703"
                           zFract="0.64741226"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24635"
                           xFract="0.81979393"
                           y3="1.70303"
                           yFract="0.19266716"
                           z3="6.98631"
                           zFract="0.84431536"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79064"
                           xFract="0.65510658"
                           y3="3.19023"
                           yFract="0.36091704"
                           z3="0.45019"
                           zFract="0.05440674"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56778"
                           xFract="0.85615795"
                           y3="4.7450"
                           yFract="0.53681125"
                           z3="1.47473"
                           zFract="0.1782253"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66004"
                           xFract="0.64033154"
                           y3="3.12199"
                           yFract="0.35319691"
                           z3="2.80785"
                           zFract="0.33933663"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52936"
                           xFract="0.85181142"
                           y3="4.49098"
                           yFract="0.50807347"
                           z3="4.0494"
                           zFract="0.48938147"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88744"
                           xFract="0.66605775"
                           y3="3.21131"
                           yFract="0.36330186"
                           z3="5.41986"
                           zFract="0.65500544"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52782"
                           xFract="0.85163719"
                           y3="4.20708"
                           yFract="0.4759553"
                           z3="6.77731"
                           zFract="0.81905712"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02175"
                           xFract="0.68125251"
                           y3="5.61138"
                           yFract="0.63482654"
                           z3="8.07094"
                           zFract="0.97539597"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4305"
                           xFract="0.84062719"
                           y3="7.30055"
                           yFract="0.82592569"
                           z3="1.37604"
                           zFract="0.16629833"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85851"
                           xFract="0.66278484"
                           y3="5.83487"
                           yFract="0.6601104"
                           z3="2.89559"
                           zFract="0.34994026"/>
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                           id="a52"
                           x3="7.54245"
                           xFract="0.85329231"
                           y3="7.13781"
                           yFract="0.80751459"
                           z3="4.10454"
                           zFract="0.49604529"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07849"
                           xFract="0.68767162"
                           y3="5.75915"
                           yFract="0.65154405"
                           z3="5.5625"
                           zFract="0.67224389"/>
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                           id="a54"
                           x3="7.33951"
                           xFract="0.83033331"
                           y3="7.25304"
                           yFract="0.82055079"
                           z3="6.7878"
                           zFract="0.82032487"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;s4s6s9;;s8;s13;s8s10s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s34s35;s36;s3s7;s32s34;s3s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s39s44;s26s28s32s34s44s46s50;s39s46s51;s30s34s36s46s47s48s49s51s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.390">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.45169"
                           xFract="0.95615644"
                           y3="0.07617"
                           yFract="0.00861726"
                           z3="8.20472"
                           zFract="0.99156367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40627"
                           xFract="0.15909411"
                           y3="1.21997"
                           yFract="0.13801762"
                           z3="1.03637"
                           zFract="0.12524825"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75679"
                           xFract="0.990673"
                           y3="0.01475"
                           yFract="0.0016687"
                           z3="2.78649"
                           zFract="0.33675521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61612"
                           xFract="0.18283486"
                           y3="1.29957"
                           yFract="0.14702293"
                           z3="4.15933"
                           zFract="0.50266682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56947"
                           xFract="0.96948112"
                           y3="0.16921"
                           yFract="0.01914306"
                           z3="5.45282"
                           zFract="0.65898875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16746"
                           xFract="0.13207706"
                           y3="1.38715"
                           yFract="0.15693103"
                           z3="6.95783"
                           zFract="0.84087347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8156"
                           xFract="0.9973263"
                           y3="2.89847"
                           yFract="0.32790965"
                           z3="0.24912"
                           zFract="0.03010686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76594"
                           xFract="0.19978429"
                           y3="4.41049"
                           yFract="0.49896747"
                           z3="1.51891"
                           zFract="0.18356458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24351"
                           xFract="0.02754877"
                           y3="2.77389"
                           yFract="0.31381567"
                           z3="2.57696"
                           zFract="0.31143292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62779"
                           xFract="0.18415511"
                           y3="4.39483"
                           yFract="0.49719583"
                           z3="3.85074"
                           zFract="0.46537284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05104"
                           xFract="0.00577426"
                           y3="2.66798"
                           yFract="0.30183386"
                           z3="5.26363"
                           zFract="0.6361246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50779"
                           xFract="0.17057927"
                           y3="4.30833"
                           yFract="0.48740991"
                           z3="7.09956"
                           zFract="0.85800195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17278"
                           xFract="0.01954694"
                           y3="5.83623"
                           yFract="0.66026426"
                           z3="0.06171"
                           zFract="0.00745783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2565"
                           xFract="0.14215033"
                           y3="7.57931"
                           yFract="0.85746236"
                           z3="1.23247"
                           zFract="0.14894749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31164"
                           xFract="0.03525645"
                           y3="6.06048"
                           yFract="0.68563411"
                           z3="2.75744"
                           zFract="0.33324444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31946"
                           xFract="0.14927312"
                           y3="7.62123"
                           yFract="0.86220485"
                           z3="4.31973"
                           zFract="0.52205161"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12339"
                           xFract="0.01395936"
                           y3="5.79118"
                           yFract="0.65516767"
                           z3="5.46344"
                           zFract="0.66027221"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30817"
                           xFract="0.14799586"
                           y3="7.59398"
                           yFract="0.859122"
                           z3="6.83772"
                           zFract="0.82635784"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03074"
                           xFract="0.34287362"
                           y3="0.20909"
                           yFract="0.02365477"
                           z3="7.99329"
                           zFract="0.96601175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51539"
                           xFract="0.51083502"
                           y3="1.2497"
                           yFract="0.14138104"
                           z3="1.40851"
                           zFract="0.17022243"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1145"
                           xFract="0.35234956"
                           y3="8.6525"
                           yFract="0.97887447"
                           z3="2.82243"
                           zFract="0.34109866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44866"
                           xFract="0.50328572"
                           y3="1.51829"
                           yFract="0.17176716"
                           z3="4.36599"
                           zFract="0.52764227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21528"
                           xFract="0.363751"
                           y3="8.75988"
                           yFract="0.99102258"
                           z3="5.64421"
                           zFract="0.68211877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46548"
                           xFract="0.5051886"
                           y3="1.56696"
                           yFract="0.17727329"
                           z3="6.90658"
                           zFract="0.83467977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91087"
                           xFract="0.32931249"
                           y3="2.86609"
                           yFract="0.32424644"
                           z3="8.14851"
                           zFract="0.98477053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15359"
                           xFract="0.46990387"
                           y3="4.60441"
                           yFract="0.52090603"
                           z3="1.49851"
                           zFract="0.18109918"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00051"
                           xFract="0.33945364"
                           y3="2.49905"
                           yFract="0.28272248"
                           z3="2.63501"
                           zFract="0.31844843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06846"
                           xFract="0.46027294"
                           y3="4.42916"
                           yFract="0.50107965"
                           z3="4.11588"
                           zFract="0.49741576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79725"
                           xFract="0.31645843"
                           y3="2.85603"
                           yFract="0.32310833"
                           z3="5.71597"
                           zFract="0.69079117"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34226"
                           xFract="0.49124848"
                           y3="4.50846"
                           yFract="0.51005101"
                           z3="6.75149"
                           zFract="0.8159367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8424"
                           xFract="0.32156634"
                           y3="5.99232"
                           yFract="0.67792303"
                           z3="0.0291"
                           zFract="0.00351682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54157"
                           xFract="0.51379681"
                           y3="7.25247"
                           yFract="0.8204863"
                           z3="1.19002"
                           zFract="0.14381729"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7308"
                           xFract="0.30894081"
                           y3="6.16415"
                           yFract="0.6973625"
                           z3="3.04045"
                           zFract="0.367447"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62669"
                           xFract="0.52342661"
                           y3="7.44356"
                           yFract="0.84210469"
                           z3="4.41893"
                           zFract="0.53404021"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65282"
                           xFract="0.30011878"
                           y3="6.08175"
                           yFract="0.68804043"
                           z3="5.48699"
                           zFract="0.66311829"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47382"
                           xFract="0.50613212"
                           y3="7.15789"
                           yFract="0.80978628"
                           z3="6.91905"
                           zFract="0.8361868"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01735"
                           xFract="0.68075473"
                           y3="8.67676"
                           yFract="0.98161905"
                           z3="8.24208"
                           zFract="0.99607873"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23353"
                           xFract="0.81834358"
                           y3="1.46767"
                           yFract="0.16604042"
                           z3="1.5275"
                           zFract="0.1846027"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80393"
                           xFract="0.6566101"
                           y3="8.73991"
                           yFract="0.98876334"
                           z3="2.86761"
                           zFract="0.3465588"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13169"
                           xFract="0.80682222"
                           y3="1.85374"
                           yFract="0.20971728"
                           z3="3.8922"
                           zFract="0.4703834"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18559"
                           xFract="0.69978805"
                           y3="0.01945"
                           yFract="0.00220042"
                           z3="5.34671"
                           zFract="0.64616506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23187"
                           xFract="0.81815578"
                           y3="1.70629"
                           yFract="0.19303597"
                           z3="6.98703"
                           zFract="0.84440238"/>
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                           id="a43"
                           x3="5.79141"
                           xFract="0.65519369"
                           y3="3.18651"
                           yFract="0.36049619"
                           z3="0.45486"
                           zFract="0.05497112"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59187"
                           xFract="0.8588833"
                           y3="4.73236"
                           yFract="0.53538126"
                           z3="1.48219"
                           zFract="0.17912686"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.6447"
                           xFract="0.6385961"
                           y3="3.12947"
                           yFract="0.35404314"
                           z3="2.78212"
                           zFract="0.33622709"/>
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                           x3="7.52262"
                           xFract="0.85104891"
                           y3="4.48285"
                           yFract="0.5071537"
                           z3="4.04967"
                           zFract="0.4894141"/>
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                           id="a47"
                           x3="5.88648"
                           xFract="0.66594915"
                           y3="3.22349"
                           yFract="0.36467981"
                           z3="5.40641"
                           zFract="0.65337997"/>
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                           id="a48"
                           x3="7.5288"
                           xFract="0.85174806"
                           y3="4.19309"
                           yFract="0.47437258"
                           z3="6.78183"
                           zFract="0.81960338"/>
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                           id="a49"
                           x3="6.02238"
                           xFract="0.68132378"
                           y3="5.62131"
                           yFract="0.63594994"
                           z3="8.07712"
                           zFract="0.97614284"/>
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                           id="a50"
                           x3="7.4125"
                           xFract="0.83859081"
                           y3="7.31124"
                           yFract="0.82713507"
                           z3="1.38707"
                           zFract="0.16763134"/>
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                           x3="5.8588"
                           xFract="0.66281765"
                           y3="5.84704"
                           yFract="0.66148722"
                           z3="2.88933"
                           zFract="0.34918372"/>
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                           id="a52"
                           x3="7.54178"
                           xFract="0.85321651"
                           y3="7.11802"
                           yFract="0.80527571"
                           z3="4.09662"
                           zFract="0.49508814"/>
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                           id="a53"
                           x3="6.0685"
                           xFract="0.68654143"
                           y3="5.7610"
                           yFract="0.65175334"
                           z3="5.56383"
                           zFract="0.67240462"/>
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                           id="a54"
                           x3="7.36339"
                           xFract="0.8330349"
                           y3="7.25451"
                           yFract="0.82071709"
                           z3="6.79538"
                           zFract="0.82124093"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.391">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.46295"
                           xFract="0.9574303"
                           y3="0.07531"
                           yFract="0.00851997"
                           z3="8.2215"
                           zFract="0.99359158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40902"
                           xFract="0.15940522"
                           y3="1.22472"
                           yFract="0.138555"
                           z3="1.02474"
                           zFract="0.12384273"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7420"
                           xFract="0.98899978"
                           y3="0.00597"
                           yFract="0.0006754"
                           z3="2.77293"
                           zFract="0.33511645"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61141"
                           xFract="0.18230201"
                           y3="1.27955"
                           yFract="0.14475803"
                           z3="4.18277"
                           zFract="0.50549961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55449"
                           xFract="0.9677864"
                           y3="0.14958"
                           yFract="0.01692228"
                           z3="5.43801"
                           zFract="0.65719892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15277"
                           xFract="0.13041515"
                           y3="1.38575"
                           yFract="0.15677264"
                           z3="6.96581"
                           zFract="0.84183788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81766"
                           xFract="0.99755935"
                           y3="2.89969"
                           yFract="0.32804768"
                           z3="0.25657"
                           zFract="0.03100721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76955"
                           xFract="0.2001927"
                           y3="4.40464"
                           yFract="0.49830565"
                           z3="1.51497"
                           zFract="0.18308842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23449"
                           xFract="0.02652832"
                           y3="2.77016"
                           yFract="0.31339369"
                           z3="2.57095"
                           zFract="0.31070659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62907"
                           xFract="0.18429992"
                           y3="4.39301"
                           yFract="0.49698993"
                           z3="3.85012"
                           zFract="0.46529791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05585"
                           xFract="0.00631842"
                           y3="2.68963"
                           yFract="0.30428317"
                           z3="5.26859"
                           zFract="0.63672403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51361"
                           xFract="0.1712377"
                           y3="4.30175"
                           yFract="0.4866655"
                           z3="7.11222"
                           zFract="0.85953194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16789"
                           xFract="0.01899373"
                           y3="5.83786"
                           yFract="0.66044867"
                           z3="0.08034"
                           zFract="0.00970932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26493"
                           xFract="0.14310404"
                           y3="7.58441"
                           yFract="0.85803933"
                           z3="1.23817"
                           zFract="0.14963635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31407"
                           xFract="0.03553136"
                           y3="6.05535"
                           yFract="0.68505374"
                           z3="2.76269"
                           zFract="0.33387892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31988"
                           xFract="0.14932064"
                           y3="7.63645"
                           yFract="0.86392672"
                           z3="4.32388"
                           zFract="0.52255315"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12544"
                           xFract="0.01419128"
                           y3="5.79816"
                           yFract="0.65595733"
                           z3="5.46152"
                           zFract="0.66004017"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31661"
                           xFract="0.1489507"
                           y3="7.60698"
                           yFract="0.86059272"
                           z3="6.85939"
                           zFract="0.82897672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0330"
                           xFract="0.3431293"
                           y3="0.21199"
                           yFract="0.02398285"
                           z3="8.00902"
                           zFract="0.96791277"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52087"
                           xFract="0.51145498"
                           y3="1.25065"
                           yFract="0.14148851"
                           z3="1.39286"
                           zFract="0.16833108"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1241"
                           xFract="0.35343562"
                           y3="8.65365"
                           yFract="0.97900457"
                           z3="2.81997"
                           zFract="0.34080137"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46125"
                           xFract="0.50471005"
                           y3="1.51588"
                           yFract="0.17149451"
                           z3="4.36531"
                           zFract="0.52756009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21558"
                           xFract="0.36378494"
                           y3="8.7593"
                           yFract="0.99095696"
                           z3="5.64483"
                           zFract="0.6821937"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47535"
                           xFract="0.50630521"
                           y3="1.56627"
                           yFract="0.17719523"
                           z3="6.90564"
                           zFract="0.83456617"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89852"
                           xFract="0.32791531"
                           y3="2.85739"
                           yFract="0.32326219"
                           z3="8.15269"
                           zFract="0.98527569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14355"
                           xFract="0.46876802"
                           y3="4.61404"
                           yFract="0.52199549"
                           z3="1.50078"
                           zFract="0.18137352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01111"
                           xFract="0.34065284"
                           y3="2.48903"
                           yFract="0.2815889"
                           z3="2.62244"
                           zFract="0.31692931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07638"
                           xFract="0.46116895"
                           y3="4.43582"
                           yFract="0.50183311"
                           z3="4.1255"
                           zFract="0.49857837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80217"
                           xFract="0.31701504"
                           y3="2.85662"
                           yFract="0.32317508"
                           z3="5.71667"
                           zFract="0.69087577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34855"
                           xFract="0.49196008"
                           y3="4.51383"
                           yFract="0.51065853"
                           z3="6.75482"
                           zFract="0.81633914"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84612"
                           xFract="0.32198719"
                           y3="5.98209"
                           yFract="0.67676569"
                           z3="0.01231"
                           zFract="0.0014877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53184"
                           xFract="0.51269604"
                           y3="7.27198"
                           yFract="0.82269351"
                           z3="1.18444"
                           zFract="0.14314293"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71757"
                           xFract="0.30744408"
                           y3="6.16091"
                           yFract="0.69699596"
                           z3="3.04775"
                           zFract="0.36832923"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62644"
                           xFract="0.52339832"
                           y3="7.43595"
                           yFract="0.84124376"
                           z3="4.40742"
                           zFract="0.5326492"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65352"
                           xFract="0.30019798"
                           y3="6.07796"
                           yFract="0.68761166"
                           z3="5.48449"
                           zFract="0.66281616"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47802"
                           xFract="0.50660728"
                           y3="7.1795"
                           yFract="0.81223106"
                           z3="6.91346"
                           zFract="0.83551123"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01808"
                           xFract="0.68083731"
                           y3="8.67282"
                           yFract="0.98117331"
                           z3="8.23824"
                           zFract="0.99561465"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23875"
                           xFract="0.81893413"
                           y3="1.45903"
                           yFract="0.16506295"
                           z3="1.51446"
                           zFract="0.18302678"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79931"
                           xFract="0.65608743"
                           y3="8.74344"
                           yFract="0.98916269"
                           z3="2.86066"
                           zFract="0.34571887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12429"
                           xFract="0.80598504"
                           y3="1.8473"
                           yFract="0.20898871"
                           z3="3.88976"
                           zFract="0.47008852"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18724"
                           xFract="0.69997472"
                           y3="0.01866"
                           yFract="0.00211104"
                           z3="5.33765"
                           zFract="0.64507013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21664"
                           xFract="0.81643278"
                           y3="1.7099"
                           yFract="0.19344437"
                           z3="6.98744"
                           zFract="0.84445193"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79257"
                           xFract="0.65532492"
                           y3="3.18254"
                           yFract="0.36004706"
                           z3="0.45738"
                           zFract="0.05527567"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61498"
                           xFract="0.86149778"
                           y3="4.71811"
                           yFract="0.53376913"
                           z3="1.49034"
                           zFract="0.18011181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62893"
                           xFract="0.636812"
                           y3="3.13771"
                           yFract="0.35497535"
                           z3="2.75636"
                           zFract="0.33311392"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51638"
                           xFract="0.85034296"
                           y3="4.47387"
                           yFract="0.50613778"
                           z3="4.04936"
                           zFract="0.48937663"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88486"
                           xFract="0.66576587"
                           y3="3.23511"
                           yFract="0.3659944"
                           z3="5.39313"
                           zFract="0.65177505"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53072"
                           xFract="0.85196527"
                           y3="4.17941"
                           yFract="0.47282493"
                           z3="6.78715"
                           zFract="0.82024631"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02293"
                           xFract="0.681386"
                           y3="5.63179"
                           yFract="0.63713556"
                           z3="8.08449"
                           zFract="0.97703353"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39393"
                           xFract="0.83648995"
                           y3="7.32115"
                           yFract="0.82825621"
                           z3="1.39852"
                           zFract="0.16901511"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85839"
                           xFract="0.66277127"
                           y3="5.8593"
                           yFract="0.66287422"
                           z3="2.88263"
                           zFract="0.34837401"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.54014"
                           xFract="0.85303098"
                           y3="7.09936"
                           yFract="0.80316466"
                           z3="4.08883"
                           zFract="0.49414669"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05773"
                           xFract="0.685323"
                           y3="5.7625"
                           yFract="0.65192304"
                           z3="5.56418"
                           zFract="0.67244692"/>
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                           id="a54"
                           x3="7.3882"
                           xFract="0.8358417"
                           y3="7.25588"
                           yFract="0.82087208"
                           z3="6.80334"
                           zFract="0.82220292"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.392">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.47443"
                           xFract="0.95872906"
                           y3="0.07391"
                           yFract="0.00836158"
                           z3="8.23814"
                           zFract="0.99560257"/>
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                           xFract="0.15978987"
                           y3="1.22945"
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                           z3="1.01583"
                           zFract="0.12276593"/>
                     <atom elementType="Cu"
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                           xFract="0.98731072"
                           y3="8.83735"
                           yFract="0.99978692"
                           z3="2.75973"
                           zFract="0.33352119"/>
                     <atom elementType="Cu"
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                           x3="1.60693"
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                           y3="1.25932"
                           yFract="0.14246937"
                           z3="4.20601"
                           zFract="0.50830823"/>
                     <atom elementType="Cu"
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                           xFract="0.96609847"
                           y3="0.13045"
                           yFract="0.01475807"
                           z3="5.42324"
                           zFract="0.65541392"/>
                     <atom elementType="Cu"
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                           x3="1.13898"
                           xFract="0.12885506"
                           y3="1.38476"
                           yFract="0.15666064"
                           z3="6.97246"
                           zFract="0.84264155"/>
                     <atom elementType="Cu"
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                           x3="8.81916"
                           xFract="0.99772905"
                           y3="2.90202"
                           yFract="0.32831127"
                           z3="0.2627"
                           zFract="0.03174804"/>
                     <atom elementType="Cu"
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                           x3="1.77206"
                           xFract="0.20047666"
                           y3="4.39851"
                           yFract="0.49761215"
                           z3="1.50984"
                           zFract="0.18246844"/>
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                           xFract="0.0254909"
                           y3="2.76648"
                           yFract="0.31297736"
                           z3="2.56652"
                           zFract="0.31017122"/>
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                           x3="1.6292"
                           xFract="0.18431462"
                           y3="4.3887"
                           yFract="0.49650233"
                           z3="3.85208"
                           zFract="0.46553479"/>
                     <atom elementType="Cu"
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                           x3="0.06069"
                           xFract="0.00686598"
                           y3="2.71272"
                           yFract="0.30689539"
                           z3="5.27386"
                           zFract="0.63736093"/>
                     <atom elementType="Cu"
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                           xFract="0.17174566"
                           y3="4.29606"
                           yFract="0.48602178"
                           z3="7.12341"
                           zFract="0.86088429"/>
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                           y3="5.83989"
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                           z3="0.09759"
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                           xFract="0.14424441"
                           y3="7.58991"
                           yFract="0.85866156"
                           z3="1.24369"
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                           xFract="0.03573613"
                           y3="6.04973"
                           yFract="0.68441794"
                           z3="2.76759"
                           zFract="0.3344711"/>
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                           y3="7.61975"
                           yFract="0.86203742"
                           z3="6.88152"
                           zFract="0.83165119"/>
                     <atom elementType="Cu"
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                           xFract="0.34340082"
                           y3="0.2127"
                           yFract="0.02406317"
                           z3="8.02593"
                           zFract="0.96995639"/>
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                           y3="1.25172"
                           yFract="0.14160956"
                           z3="1.37615"
                           zFract="0.16631163"/>
                     <atom elementType="Cu"
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                           xFract="0.35447757"
                           y3="8.65506"
                           yFract="0.97916409"
                           z3="2.81729"
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                           xFract="0.50614343"
                           y3="1.51354"
                           yFract="0.17122978"
                           z3="4.36383"
                           zFract="0.52738122"/>
                     <atom elementType="Cu"
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                           xFract="0.36362768"
                           y3="8.7593"
                           yFract="0.99095696"
                           z3="5.64509"
                           zFract="0.68222513"/>
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                           xFract="0.5077171"
                           y3="1.56632"
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                           z3="8.15871"
                           zFract="0.98600323"/>
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                           xFract="0.46769101"
                           y3="4.62389"
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                           z3="1.50307"
                           zFract="0.18165027"/>
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                           y3="2.48025"
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                           yFract="0.5025877"
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                           zFract="0.49979052"/>
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                           y3="2.85723"
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                           y3="4.51896"
                           yFract="0.5112389"
                           z3="6.75875"
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                           zFract="0.99938526"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s21;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s30s31s34s35;s36;s7;s21s32s34;s38;s5s22s40;s1s5s41;s20s26s38;s7s43;s20s22s26s27s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s3s39s44;s26s28s32s34s44s46s50;s3s46s50s51;s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.393">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48589"
                           xFract="0.96002555"
                           y3="0.07195"
                           yFract="0.00813985"
                           z3="8.2545"
                           zFract="0.99757972"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41641"
                           xFract="0.16024127"
                           y3="1.23415"
                           yFract="0.13962183"
                           z3="1.0099"
                           zFract="0.12204928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71216"
                           xFract="0.98562392"
                           y3="8.83047"
                           yFract="0.99900857"
                           z3="2.74706"
                           zFract="0.33198999"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60268"
                           xFract="0.18131436"
                           y3="1.23921"
                           yFract="0.14019428"
                           z3="4.22881"
                           zFract="0.51106367"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52484"
                           xFract="0.96443204"
                           y3="0.11211"
                           yFract="0.01268323"
                           z3="5.40869"
                           zFract="0.65365552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12612"
                           xFract="0.12740019"
                           y3="1.38419"
                           yFract="0.15659616"
                           z3="6.97753"
                           zFract="0.84325428"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82007"
                           xFract="0.997832"
                           y3="2.9054"
                           yFract="0.32869366"
                           z3="0.26738"
                           zFract="0.03231363"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7734"
                           xFract="0.20062826"
                           y3="4.39217"
                           yFract="0.49689489"
                           z3="1.50366"
                           zFract="0.18172157"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21614"
                           xFract="0.02445235"
                           y3="2.76281"
                           yFract="0.31256217"
                           z3="2.56384"
                           zFract="0.30984733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62823"
                           xFract="0.18420489"
                           y3="4.38182"
                           yFract="0.49572398"
                           z3="3.85656"
                           zFract="0.46607621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06553"
                           xFract="0.00741354"
                           y3="2.73695"
                           yFract="0.30963658"
                           z3="5.27932"
                           zFract="0.63802078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52112"
                           xFract="0.17208732"
                           y3="4.29136"
                           yFract="0.48549006"
                           z3="7.13304"
                           zFract="0.8620481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1581"
                           xFract="0.01788617"
                           y3="5.84241"
                           yFract="0.66096342"
                           z3="0.1133"
                           zFract="0.01369263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28672"
                           xFract="0.14556918"
                           y3="7.59569"
                           yFract="0.85931546"
                           z3="1.24906"
                           zFract="0.15095244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31712"
                           xFract="0.03587641"
                           y3="6.04373"
                           yFract="0.68373915"
                           z3="2.77211"
                           zFract="0.33501735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32151"
                           xFract="0.14950504"
                           y3="7.66796"
                           yFract="0.86749151"
                           z3="4.33138"
                           zFract="0.52345955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13135"
                           xFract="0.01485989"
                           y3="5.81009"
                           yFract="0.65730699"
                           z3="5.46072"
                           zFract="0.65994349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33274"
                           xFract="0.15077552"
                           y3="7.63215"
                           yFract="0.86344025"
                           z3="6.90386"
                           zFract="0.83435105"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03803"
                           xFract="0.34369835"
                           y3="0.21129"
                           yFract="0.02390366"
                           z3="8.04374"
                           zFract="0.97210878"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53325"
                           xFract="0.51285555"
                           y3="1.25289"
                           yFract="0.14174193"
                           z3="1.35848"
                           zFract="0.16417616"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14206"
                           xFract="0.35546747"
                           y3="8.65677"
                           yFract="0.97935754"
                           z3="2.81444"
                           zFract="0.34013305"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48653"
                           xFract="0.50757003"
                           y3="1.5113"
                           yFract="0.17097636"
                           z3="4.36154"
                           zFract="0.52710447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21122"
                           xFract="0.36329168"
                           y3="8.75992"
                           yFract="0.99102711"
                           z3="5.64502"
                           zFract="0.68221667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5027"
                           xFract="0.50939937"
                           y3="1.56706"
                           yFract="0.1772846"
                           z3="6.90288"
                           zFract="0.83423261"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87772"
                           xFract="0.32556217"
                           y3="2.83834"
                           yFract="0.32110703"
                           z3="8.16642"
                           zFract="0.986935"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12513"
                           xFract="0.46668413"
                           y3="4.63392"
                           yFract="0.52424455"
                           z3="1.50534"
                           zFract="0.18192461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03011"
                           xFract="0.34280235"
                           y3="2.47269"
                           yFract="0.27974032"
                           z3="2.59812"
                           zFract="0.31399017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09337"
                           xFract="0.46309106"
                           y3="4.44919"
                           yFract="0.50334568"
                           z3="4.14584"
                           zFract="0.50103651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81154"
                           xFract="0.31807509"
                           y3="2.85783"
                           yFract="0.32331197"
                           z3="5.71397"
                           zFract="0.69054947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35813"
                           xFract="0.49304388"
                           y3="4.52376"
                           yFract="0.51178193"
                           z3="6.76333"
                           zFract="0.8173676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85208"
                           xFract="0.32266146"
                           y3="5.9636"
                           yFract="0.67467388"
                           z3="8.25153"
                           zFract="0.99722079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51136"
                           xFract="0.5103791"
                           y3="7.31015"
                           yFract="0.82701175"
                           z3="1.17586"
                           zFract="0.14210601"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69773"
                           xFract="0.30519954"
                           y3="6.15982"
                           yFract="0.69687264"
                           z3="3.05628"
                           zFract="0.3693601"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62371"
                           xFract="0.52308947"
                           y3="7.41475"
                           yFract="0.83884536"
                           z3="4.38192"
                           zFract="0.52956745"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65769"
                           xFract="0.30066974"
                           y3="6.06778"
                           yFract="0.68645997"
                           z3="5.48283"
                           zFract="0.66261554"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48776"
                           xFract="0.50770918"
                           y3="7.22277"
                           yFract="0.81712628"
                           z3="6.90243"
                           zFract="0.83417823"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01751"
                           xFract="0.68077283"
                           y3="8.66786"
                           yFract="0.98061218"
                           z3="8.2286"
                           zFract="0.99444963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24692"
                           xFract="0.81985842"
                           y3="1.44272"
                           yFract="0.16321777"
                           z3="1.48691"
                           zFract="0.17969729"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79304"
                           xFract="0.65537809"
                           y3="8.74972"
                           yFract="0.98987316"
                           z3="2.84568"
                           zFract="0.34390849"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11248"
                           xFract="0.80464896"
                           y3="1.83023"
                           yFract="0.20705755"
                           z3="3.88704"
                           zFract="0.4697598"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18911"
                           xFract="0.70018628"
                           y3="0.01884"
                           yFract="0.00213141"
                           z3="5.32357"
                           zFract="0.64336852"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18471"
                           xFract="0.81282048"
                           y3="1.71756"
                           yFract="0.19431097"
                           z3="6.98739"
                           zFract="0.84444588"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79607"
                           xFract="0.65572088"
                           y3="3.17444"
                           yFract="0.35913069"
                           z3="0.45524"
                           zFract="0.05501704"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65706"
                           xFract="0.86625837"
                           y3="4.68506"
                           yFract="0.53003012"
                           z3="1.50875"
                           zFract="0.18233671"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.59707"
                           xFract="0.63320762"
                           y3="3.1557"
                           yFract="0.35701059"
                           z3="2.70656"
                           zFract="0.32709545"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50554"
                           xFract="0.84911661"
                           y3="4.45392"
                           yFract="0.50388079"
                           z3="4.04697"
                           zFract="0.48908779"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87968"
                           xFract="0.66517985"
                           y3="3.25632"
                           yFract="0.36839393"
                           z3="5.36744"
                           zFract="0.64867034"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53696"
                           xFract="0.85267122"
                           y3="4.15392"
                           yFract="0.4699412"
                           z3="6.80013"
                           zFract="0.82181498"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02405"
                           xFract="0.68151271"
                           y3="5.65411"
                           yFract="0.63966067"
                           z3="8.10268"
                           zFract="0.97923184"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35566"
                           xFract="0.83216039"
                           y3="7.33795"
                           yFract="0.83015682"
                           z3="1.42227"
                           zFract="0.17188536"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85548"
                           xFract="0.66244205"
                           y3="5.88338"
                           yFract="0.66559844"
                           z3="2.86766"
                           zFract="0.34656484"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53378"
                           xFract="0.85231146"
                           y3="7.06601"
                           yFract="0.79939171"
                           z3="4.07397"
                           zFract="0.49235082"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03476"
                           xFract="0.68272436"
                           y3="5.76482"
                           yFract="0.65218551"
                           z3="5.56245"
                           zFract="0.67223785"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43957"
                           xFract="0.84165329"
                           y3="7.2579"
                           yFract="0.82110061"
                           z3="6.82002"
                           zFract="0.82421875"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s21;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s31s34s35;s36;s7;s21s32s34;s22s38;s5s22s40;s1s5s24s41;s20s26s38;s7s43;s20s22s26s27s28s38s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s3s39s44;s26s28s32s34s44s46s50;s3s46s50s51;s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.394">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49714"
                           xFract="0.96129828"
                           y3="0.0694"
                           yFract="0.00785136"
                           z3="8.27045"
                           zFract="0.99950732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42091"
                           xFract="0.16075036"
                           y3="1.23882"
                           yFract="0.14015016"
                           z3="1.00715"
                           zFract="0.12171693"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69741"
                           xFract="0.98395523"
                           y3="8.82461"
                           yFract="0.99834561"
                           z3="2.73507"
                           zFract="0.33054096"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59869"
                           xFract="0.18086297"
                           y3="1.21957"
                           yFract="0.13797237"
                           z3="4.2510"
                           zFract="0.5137454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51044"
                           xFract="0.96280294"
                           y3="0.0948"
                           yFract="0.01072491"
                           z3="5.39453"
                           zFract="0.65194424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.11421"
                           xFract="0.12605278"
                           y3="1.38403"
                           yFract="0.15657806"
                           z3="6.98082"
                           zFract="0.84365188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82037"
                           xFract="0.99786593"
                           y3="2.90977"
                           yFract="0.32918805"
                           z3="0.27053"
                           zFract="0.03269432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77352"
                           xFract="0.20064183"
                           y3="4.38567"
                           yFract="0.49615954"
                           z3="1.49658"
                           zFract="0.18086593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20704"
                           xFract="0.02342285"
                           y3="2.75912"
                           yFract="0.31214471"
                           z3="2.5630"
                           zFract="0.30974581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62623"
                           xFract="0.18397862"
                           y3="4.37241"
                           yFract="0.49465941"
                           z3="3.86341"
                           zFract="0.46690405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07037"
                           xFract="0.0079611"
                           y3="2.76204"
                           yFract="0.31247506"
                           z3="5.28491"
                           zFract="0.63869635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52257"
                           xFract="0.17225136"
                           y3="4.28769"
                           yFract="0.48507487"
                           z3="7.1410"
                           zFract="0.86301009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15343"
                           xFract="0.01735784"
                           y3="5.84545"
                           yFract="0.66130734"
                           z3="0.1274"
                           zFract="0.01539665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30005"
                           xFract="0.14707723"
                           y3="7.6016"
                           yFract="0.85998407"
                           z3="1.25434"
                           zFract="0.15159054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31783"
                           xFract="0.03595674"
                           y3="6.03747"
                           yFract="0.68303094"
                           z3="2.7762"
                           zFract="0.33551164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32282"
                           xFract="0.14965325"
                           y3="7.68365"
                           yFract="0.86926655"
                           z3="4.33463"
                           zFract="0.52385232"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13523"
                           xFract="0.01529884"
                           y3="5.81489"
                           yFract="0.65785003"
                           z3="5.46185"
                           zFract="0.66008005"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34038"
                           xFract="0.15163985"
                           y3="7.64405"
                           yFract="0.86478652"
                           z3="6.92619"
                           zFract="0.83704969"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04097"
                           xFract="0.34403096"
                           y3="0.20786"
                           yFract="0.02351561"
                           z3="8.06209"
                           zFract="0.97432643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54017"
                           xFract="0.51363843"
                           y3="1.25415"
                           yFract="0.14188447"
                           z3="1.33997"
                           zFract="0.16193917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15028"
                           xFract="0.35639742"
                           y3="8.65882"
                           yFract="0.97958946"
                           z3="2.81147"
                           zFract="0.33977412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49897"
                           xFract="0.50897739"
                           y3="1.5092"
                           yFract="0.17073879"
                           z3="4.35847"
                           zFract="0.52673345"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2068"
                           xFract="0.36279164"
                           y3="8.76117"
                           yFract="0.99116852"
                           z3="5.64464"
                           zFract="0.68217074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51971"
                           xFract="0.51132375"
                           y3="1.56842"
                           yFract="0.17743846"
                           z3="6.90117"
                           zFract="0.83402595"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86968"
                           xFract="0.32465258"
                           y3="2.82798"
                           yFract="0.31993498"
                           z3="8.17567"
                           zFract="0.98805289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11692"
                           xFract="0.46575532"
                           y3="4.64414"
                           yFract="0.52540076"
                           z3="1.50752"
                           zFract="0.18218806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03824"
                           xFract="0.34372211"
                           y3="2.46634"
                           yFract="0.27902193"
                           z3="2.58675"
                           zFract="0.31261607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10222"
                           xFract="0.46409228"
                           y3="4.45592"
                           yFract="0.50410706"
                           z3="4.15629"
                           zFract="0.50229943"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81599"
                           xFract="0.31857853"
                           y3="2.85838"
                           yFract="0.32337419"
                           z3="5.71072"
                           zFract="0.6901567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36139"
                           xFract="0.49341269"
                           y3="4.52816"
                           yFract="0.51227971"
                           z3="6.76854"
                           zFract="0.81799724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85442"
                           xFract="0.32292619"
                           y3="5.9556"
                           yFract="0.67376883"
                           z3="8.23322"
                           zFract="0.99500797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50057"
                           xFract="0.5091584"
                           y3="7.32849"
                           yFract="0.82908659"
                           z3="1.17281"
                           zFract="0.14173741"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69122"
                           xFract="0.30446305"
                           y3="6.16198"
                           yFract="0.69711701"
                           z3="3.0575"
                           zFract="0.36950754"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62119"
                           xFract="0.52280438"
                           y3="7.40154"
                           yFract="0.83735089"
                           z3="4.36822"
                           zFract="0.52791177"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66099"
                           xFract="0.30104307"
                           y3="6.06164"
                           yFract="0.68576534"
                           z3="5.48374"
                           zFract="0.66272552"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49328"
                           xFract="0.50833367"
                           y3="7.24406"
                           yFract="0.81953486"
                           z3="6.89706"
                           zFract="0.83352925"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01644"
                           xFract="0.68065178"
                           y3="8.66686"
                           yFract="0.98049904"
                           z3="8.22269"
                           zFract="0.99373539"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24965"
                           xFract="0.82016727"
                           y3="1.43529"
                           yFract="0.1623772"
                           z3="1.47271"
                           zFract="0.17798118"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79135"
                           xFract="0.6551869"
                           y3="8.75248"
                           yFract="0.9901854"
                           z3="2.83782"
                           zFract="0.34295859"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10802"
                           xFract="0.80414439"
                           y3="1.82008"
                           yFract="0.20590926"
                           z3="3.88653"
                           zFract="0.46969817"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18913"
                           xFract="0.70018854"
                           y3="0.01948"
                           yFract="0.00220381"
                           z3="5.31862"
                           zFract="0.6427703"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16837"
                           xFract="0.8109719"
                           y3="1.72135"
                           yFract="0.19473974"
                           z3="6.98694"
                           zFract="0.8443915"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7984"
                           xFract="0.65598448"
                           y3="3.17059"
                           yFract="0.35869513"
                           z3="0.45026"
                           zFract="0.0544152"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6755"
                           xFract="0.86834452"
                           y3="4.66649"
                           yFract="0.52792926"
                           z3="1.51898"
                           zFract="0.18357304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.58144"
                           xFract="0.63143937"
                           y3="3.16506"
                           yFract="0.35806951"
                           z3="2.68342"
                           zFract="0.32429891"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50097"
                           xFract="0.8485996"
                           y3="4.44326"
                           yFract="0.50267481"
                           z3="4.0449"
                           zFract="0.48883763"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87619"
                           xFract="0.66478502"
                           y3="3.26573"
                           yFract="0.36945851"
                           z3="5.35525"
                           zFract="0.64719714"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54101"
                           xFract="0.8531294"
                           y3="4.14253"
                           yFract="0.46865263"
                           z3="6.80769"
                           zFract="0.82272863"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02473"
                           xFract="0.68158964"
                           y3="5.66579"
                           yFract="0.64098205"
                           z3="8.11338"
                           zFract="0.98052497"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3362"
                           xFract="0.82995884"
                           y3="7.34457"
                           yFract="0.83090576"
                           z3="1.43432"
                           zFract="0.17334164"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85295"
                           xFract="0.66215583"
                           y3="5.89482"
                           yFract="0.66689267"
                           z3="2.85929"
                           zFract="0.3455533"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52906"
                           xFract="0.85177748"
                           y3="7.05153"
                           yFract="0.79775356"
                           z3="4.06707"
                           zFract="0.49151694"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02301"
                           xFract="0.68139506"
                           y3="5.76579"
                           yFract="0.65229525"
                           z3="5.56062"
                           zFract="0.67201669"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46562"
                           xFract="0.84460038"
                           y3="7.25836"
                           yFract="0.82115265"
                           z3="6.82858"
                           zFract="0.82525325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s21;s8s10s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s31s34s35;s36;s7;s21s32s34;s5s22s38;s5s22s40;s1s5s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.395">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.50799"
                           xFract="0.96252577"
                           y3="0.06623"
                           yFract="0.00749273"
                           z3="0.01134"
                           zFract="0.00137047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42582"
                           xFract="0.16130584"
                           y3="1.24345"
                           yFract="0.14067396"
                           z3="1.0077"
                           zFract="0.1217834"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68299"
                           xFract="0.98232386"
                           y3="8.81976"
                           yFract="0.99779692"
                           z3="2.72389"
                           zFract="0.32918983"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59493"
                           xFract="0.18043759"
                           y3="1.20074"
                           yFract="0.1358421"
                           z3="4.27241"
                           zFract="0.51633286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.4965"
                           xFract="0.96122588"
                           y3="0.07872"
                           yFract="0.00890575"
                           z3="5.38088"
                           zFract="0.6502946"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.10328"
                           xFract="0.12481625"
                           y3="1.38428"
                           yFract="0.15660634"
                           z3="6.98224"
                           zFract="0.84382349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82009"
                           xFract="0.99783426"
                           y3="2.91501"
                           yFract="0.32978086"
                           z3="0.27206"
                           zFract="0.03287922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77241"
                           xFract="0.20051626"
                           y3="4.37908"
                           yFract="0.495414"
                           z3="1.48879"
                           zFract="0.17992449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19813"
                           xFract="0.02241484"
                           y3="2.75536"
                           yFract="0.31171934"
                           z3="2.5641"
                           zFract="0.30987875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62333"
                           xFract="0.18365054"
                           y3="4.3606"
                           yFract="0.49332332"
                           z3="3.87245"
                           zFract="0.46799656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07523"
                           xFract="0.00851092"
                           y3="2.7877"
                           yFract="0.31537802"
                           z3="5.29052"
                           zFract="0.63937434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52243"
                           xFract="0.17223552"
                           y3="4.28505"
                           yFract="0.4847762"
                           z3="7.14723"
                           zFract="0.863763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1490"
                           xFract="0.01685667"
                           y3="5.84908"
                           yFract="0.66171801"
                           z3="0.13983"
                           zFract="0.01689885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31493"
                           xFract="0.14876064"
                           y3="7.60751"
                           yFract="0.86065268"
                           z3="1.25957"
                           zFract="0.1522226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3181"
                           xFract="0.03598728"
                           y3="6.03102"
                           yFract="0.68230124"
                           z3="2.77983"
                           zFract="0.33595033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32452"
                           xFract="0.14984557"
                           y3="7.69882"
                           yFract="0.87098276"
                           z3="4.33746"
                           zFract="0.52419433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13971"
                           xFract="0.01580567"
                           y3="5.81887"
                           yFract="0.65830029"
                           z3="5.46396"
                           zFract="0.66033505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34769"
                           xFract="0.15246684"
                           y3="7.65533"
                           yFract="0.86606265"
                           z3="6.9483"
                           zFract="0.83972175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04429"
                           xFract="0.34440656"
                           y3="0.20251"
                           yFract="0.02291036"
                           z3="8.08067"
                           zFract="0.97657187"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54758"
                           xFract="0.51447674"
                           y3="1.2555"
                           yFract="0.1420372"
                           z3="1.32078"
                           zFract="0.15962001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1579"
                           xFract="0.35725948"
                           y3="8.66127"
                           yFract="0.97986664"
                           z3="2.80843"
                           zFract="0.33940672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51109"
                           xFract="0.51034855"
                           y3="1.50726"
                           yFract="0.17051931"
                           z3="4.35462"
                           zFract="0.52626817"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.20108"
                           xFract="0.36214452"
                           y3="8.76309"
                           yFract="0.99138573"
                           z3="5.64399"
                           zFract="0.68209219"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53856"
                           xFract="0.51345629"
                           y3="1.57033"
                           yFract="0.17765454"
                           z3="6.8993"
                           zFract="0.83379996"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8634"
                           xFract="0.32394212"
                           y3="2.81711"
                           yFract="0.31870524"
                           z3="8.18622"
                           zFract="0.98932789"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10943"
                           xFract="0.46490796"
                           y3="4.65455"
                           yFract="0.52657846"
                           z3="1.50958"
                           zFract="0.18243702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04537"
                           xFract="0.34452874"
                           y3="2.46117"
                           yFract="0.27843704"
                           z3="2.57612"
                           zFract="0.3113314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11115"
                           xFract="0.46510255"
                           y3="4.46271"
                           yFract="0.50487522"
                           z3="4.16675"
                           zFract="0.50356355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82028"
                           xFract="0.31906386"
                           y3="2.85885"
                           yFract="0.32342737"
                           z3="5.70633"
                           zFract="0.68962615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36363"
                           xFract="0.49366611"
                           y3="4.53209"
                           yFract="0.51272432"
                           z3="6.77442"
                           zFract="0.81870786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85638"
                           xFract="0.32314793"
                           y3="5.94859"
                           yFract="0.67297577"
                           z3="8.21464"
                           zFract="0.99276253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48941"
                           xFract="0.50789585"
                           y3="7.34612"
                           yFract="0.83108111"
                           z3="1.17054"
                           zFract="0.14146308"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68692"
                           xFract="0.30397658"
                           y3="6.1658"
                           yFract="0.69754917"
                           z3="3.05678"
                           zFract="0.36942053"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61786"
                           xFract="0.52242765"
                           y3="7.38688"
                           yFract="0.83569237"
                           z3="4.3541"
                           zFract="0.52620532"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66498"
                           xFract="0.30149447"
                           y3="6.05499"
                           yFract="0.68501302"
                           z3="5.48584"
                           zFract="0.66297931"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49921"
                           xFract="0.50900454"
                           y3="7.26487"
                           yFract="0.82188914"
                           z3="6.89183"
                           zFract="0.83289719"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01501"
                           xFract="0.68049"
                           y3="8.6668"
                           yFract="0.98049226"
                           z3="8.21601"
                           zFract="0.99292809"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25135"
                           xFract="0.82035959"
                           y3="1.42851"
                           yFract="0.16161017"
                           z3="1.45841"
                           zFract="0.17625298"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79057"
                           xFract="0.65509866"
                           y3="8.7550"
                           yFract="0.9904705"
                           z3="2.82982"
                           zFract="0.34199177"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10449"
                           xFract="0.80374503"
                           y3="1.80914"
                           yFract="0.20467159"
                           z3="3.88644"
                           zFract="0.46968729"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18838"
                           xFract="0.70010369"
                           y3="0.02024"
                           yFract="0.00228979"
                           z3="5.3151"
                           zFract="0.6423449"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15203"
                           xFract="0.80912332"
                           y3="1.72496"
                           yFract="0.19514814"
                           z3="6.98623"
                           zFract="0.8443057"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80113"
                           xFract="0.65629333"
                           y3="3.16705"
                           yFract="0.35829464"
                           z3="0.44251"
                           zFract="0.05347859"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69192"
                           xFract="0.87020215"
                           y3="4.64673"
                           yFract="0.52569377"
                           z3="1.52986"
                           zFract="0.18488792"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.56631"
                           xFract="0.62972768"
                           y3="3.17443"
                           yFract="0.35912956"
                           z3="2.66198"
                           zFract="0.32170783"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49699"
                           xFract="0.84814933"
                           y3="4.43236"
                           yFract="0.50144167"
                           z3="4.04225"
                           zFract="0.48851737"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87216"
                           xFract="0.6643291"
                           y3="3.27425"
                           yFract="0.37042239"
                           z3="5.34366"
                           zFract="0.64579646"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5455"
                           xFract="0.85363737"
                           y3="4.13228"
                           yFract="0.46749302"
                           z3="6.81589"
                           zFract="0.82371962"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02551"
                           xFract="0.68167789"
                           y3="5.67773"
                           yFract="0.64233284"
                           z3="8.12506"
                           zFract="0.98193653"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31671"
                           xFract="0.8277539"
                           y3="7.34985"
                           yFract="0.83150309"
                           z3="1.44629"
                           zFract="0.17478825"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84972"
                           xFract="0.66179041"
                           y3="5.90562"
                           yFract="0.66811449"
                           z3="2.85029"
                           zFract="0.34446562"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52334"
                           xFract="0.85113036"
                           y3="7.03863"
                           yFract="0.79629416"
                           z3="4.06062"
                           zFract="0.49073744"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01137"
                           xFract="0.6800782"
                           y3="5.76672"
                           yFract="0.65240046"
                           z3="5.5583"
                           zFract="0.67173631"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49159"
                           xFract="0.84753842"
                           y3="7.25834"
                           yFract="0.82115039"
                           z3="6.83722"
                           zFract="0.82629741"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s31s34s35;s36;s1s7;s21s32s34;s5s22s38;s5s22s40;s5s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44s45;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.396">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5183"
                           xFract="0.96369216"
                           y3="0.06242"
                           yFract="0.0070617"
                           z3="0.02616"
                           zFract="0.00316151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43101"
                           xFract="0.161893"
                           y3="1.24805"
                           yFract="0.14119437"
                           z3="1.01161"
                           zFract="0.12225594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66905"
                           xFract="0.9807468"
                           y3="8.81594"
                           yFract="0.99736476"
                           z3="2.71366"
                           zFract="0.3279535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59137"
                           xFract="0.18003484"
                           y3="1.1831"
                           yFract="0.13384645"
                           z3="4.29288"
                           zFract="0.51880671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.48312"
                           xFract="0.95971217"
                           y3="0.06403"
                           yFract="0.00724384"
                           z3="5.36789"
                           zFract="0.64872472"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.09336"
                           xFract="0.12369398"
                           y3="1.38492"
                           yFract="0.15667874"
                           z3="6.98171"
                           zFract="0.84375944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81927"
                           xFract="0.99774149"
                           y3="2.92099"
                           yFract="0.33045739"
                           z3="0.27198"
                           zFract="0.03286955"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77005"
                           xFract="0.20024926"
                           y3="4.37247"
                           yFract="0.49466619"
                           z3="1.48047"
                           zFract="0.178919"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1895"
                           xFract="0.02143851"
                           y3="2.75147"
                           yFract="0.31127925"
                           z3="2.56716"
                           zFract="0.31024856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61966"
                           xFract="0.18323534"
                           y3="4.34661"
                           yFract="0.4917406"
                           z3="3.88344"
                           zFract="0.46932473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08013"
                           xFract="0.00906527"
                           y3="2.81368"
                           yFract="0.31831719"
                           z3="5.29611"
                           zFract="0.6400499"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5207"
                           xFract="0.1720398"
                           y3="4.28337"
                           yFract="0.48458614"
                           z3="7.15169"
                           zFract="0.86430201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14486"
                           xFract="0.0163883"
                           y3="5.8533"
                           yFract="0.66219543"
                           z3="0.1506"
                           zFract="0.01820044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33129"
                           xFract="0.15061148"
                           y3="7.61328"
                           yFract="0.86130545"
                           z3="1.26482"
                           zFract="0.15285708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31799"
                           xFract="0.03597484"
                           y3="6.02448"
                           yFract="0.68156136"
                           z3="2.7830"
                           zFract="0.33633344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32665"
                           xFract="0.15008654"
                           y3="7.71311"
                           yFract="0.87259942"
                           z3="4.33983"
                           zFract="0.52448076"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14476"
                           xFract="0.01637699"
                           y3="5.82199"
                           yFract="0.65865326"
                           z3="5.4670"
                           zFract="0.66070244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35465"
                           xFract="0.15325424"
                           y3="7.66588"
                           yFract="0.86725619"
                           z3="6.96994"
                           zFract="0.842337"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04806"
                           xFract="0.34483307"
                           y3="0.19538"
                           yFract="0.02210373"
                           z3="8.09917"
                           zFract="0.97880765"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55547"
                           xFract="0.51536935"
                           y3="1.25698"
                           yFract="0.14220464"
                           z3="1.30108"
                           zFract="0.15723921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16489"
                           xFract="0.35805028"
                           y3="8.66418"
                           yFract="0.98019585"
                           z3="2.80538"
                           zFract="0.33903812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5228"
                           xFract="0.51167333"
                           y3="1.5055"
                           yFract="0.1703202"
                           z3="4.35002"
                           zFract="0.52571225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19426"
                           xFract="0.36137296"
                           y3="8.76566"
                           yFract="0.99167648"
                           z3="5.6431"
                           zFract="0.68198463"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5589"
                           xFract="0.51575739"
                           y3="1.5727"
                           yFract="0.17792267"
                           z3="6.89732"
                           zFract="0.83356067"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85897"
                           xFract="0.32344094"
                           y3="2.80582"
                           yFract="0.31742798"
                           z3="8.19786"
                           zFract="0.99073461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10269"
                           xFract="0.46414545"
                           y3="4.66514"
                           yFract="0.52777653"
                           z3="1.51145"
                           zFract="0.18266302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05144"
                           xFract="0.34521545"
                           y3="2.45715"
                           yFract="0.27798225"
                           z3="2.56634"
                           zFract="0.31014946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12004"
                           xFract="0.46610829"
                           y3="4.4696"
                           yFract="0.5056547"
                           z3="4.17706"
                           zFract="0.50480954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82443"
                           xFract="0.31953336"
                           y3="2.85922"
                           yFract="0.32346922"
                           z3="5.70094"
                           zFract="0.68897476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3649"
                           xFract="0.49380979"
                           y3="4.53548"
                           yFract="0.51310784"
                           z3="6.78096"
                           zFract="0.81949823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85803"
                           xFract="0.3233346"
                           y3="5.94266"
                           yFract="0.6723049"
                           z3="8.19593"
                           zFract="0.99050137"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4779"
                           xFract="0.5065937"
                           y3="7.36288"
                           yFract="0.8329772"
                           z3="1.16899"
                           zFract="0.14127575"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68473"
                           xFract="0.30372882"
                           y3="6.17111"
                           yFract="0.6981499"
                           z3="3.05421"
                           zFract="0.36910993"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61373"
                           xFract="0.52196042"
                           y3="7.37104"
                           yFract="0.83390036"
                           z3="4.33973"
                           zFract="0.52446867"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66955"
                           xFract="0.30201148"
                           y3="6.04794"
                           yFract="0.68421544"
                           z3="5.48908"
                           zFract="0.66337087"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50553"
                           xFract="0.50971954"
                           y3="7.28506"
                           yFract="0.82417327"
                           z3="6.88674"
                           zFract="0.83228205"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01335"
                           xFract="0.6803022"
                           y3="8.66763"
                           yFract="0.98058616"
                           z3="8.20855"
                           zFract="0.99202653"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25195"
                           xFract="0.82042747"
                           y3="1.42252"
                           yFract="0.16093251"
                           z3="1.44414"
                           zFract="0.17452841"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79064"
                           xFract="0.65510658"
                           y3="8.75729"
                           yFract="0.99072957"
                           z3="2.82179"
                           zFract="0.34102132"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10184"
                           xFract="0.80344523"
                           y3="1.79763"
                           yFract="0.20336944"
                           z3="3.88669"
                           zFract="0.4697175"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18673"
                           xFract="0.69991702"
                           y3="0.02095"
                           yFract="0.00237012"
                           z3="5.31301"
                           zFract="0.64209232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13586"
                           xFract="0.80729398"
                           y3="1.72827"
                           yFract="0.19552261"
                           z3="6.98526"
                           zFract="0.84418847"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80424"
                           xFract="0.65664517"
                           y3="3.16394"
                           yFract="0.3579428"
                           z3="0.43194"
                           zFract="0.05220117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.70615"
                           xFract="0.87181202"
                           y3="4.62595"
                           yFract="0.52334289"
                           z3="1.54132"
                           zFract="0.18627289"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.55186"
                           xFract="0.62809292"
                           y3="3.18366"
                           yFract="0.36017376"
                           z3="2.64254"
                           zFract="0.31935845"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49359"
                           xFract="0.84776468"
                           y3="4.42138"
                           yFract="0.50019948"
                           z3="4.03902"
                           zFract="0.48812701"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86767"
                           xFract="0.66382113"
                           y3="3.28179"
                           yFract="0.37127541"
                           z3="5.33278"
                           zFract="0.64448158"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55026"
                           xFract="0.85417587"
                           y3="4.12334"
                           yFract="0.46648162"
                           z3="6.82466"
                           zFract="0.8247795"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02643"
                           xFract="0.68178197"
                           y3="5.68986"
                           yFract="0.64370514"
                           z3="8.1376"
                           zFract="0.98345202"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29731"
                           xFract="0.82555914"
                           y3="7.35373"
                           yFract="0.83194205"
                           z3="1.45801"
                           zFract="0.17620464"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84577"
                           xFract="0.66134354"
                           y3="5.91559"
                           yFract="0.66924242"
                           z3="2.84064"
                           zFract="0.34329939"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51669"
                           xFract="0.85037803"
                           y3="7.02734"
                           yFract="0.7950169"
                           z3="4.05472"
                           zFract="0.4900244"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00004"
                           xFract="0.67879641"
                           y3="5.76765"
                           yFract="0.65250567"
                           z3="5.55562"
                           zFract="0.67141242"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51724"
                           xFract="0.85044026"
                           y3="7.25778"
                           yFract="0.82108703"
                           z3="6.84588"
                           zFract="0.827344"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s31s34s35;s36;s1s7;s21s32s34;s5s22s38;s5s22s40;s5s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.397">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52795"
                           xFract="0.96478388"
                           y3="0.05798"
                           yFract="0.00655939"
                           z3="0.04029"
                           zFract="0.00486916"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43637"
                           xFract="0.16249938"
                           y3="1.25261"
                           yFract="0.14171025"
                           z3="1.01882"
                           zFract="0.12312728"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65572"
                           xFract="0.97923875"
                           y3="8.81313"
                           yFract="0.99704686"
                           z3="2.70448"
                           zFract="0.32684407"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58796"
                           xFract="0.17964906"
                           y3="1.16701"
                           yFract="0.13202615"
                           z3="4.31231"
                           zFract="0.52115489"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47039"
                           xFract="0.958272"
                           y3="0.05085"
                           yFract="0.00575276"
                           z3="5.35564"
                           zFract="0.64724427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.08446"
                           xFract="0.12268711"
                           y3="1.38596"
                           yFract="0.1567964"
                           z3="6.97928"
                           zFract="0.84346577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81799"
                           xFract="0.99759668"
                           y3="2.92751"
                           yFract="0.33119501"
                           z3="0.27031"
                           zFract="0.03266773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76646"
                           xFract="0.19984312"
                           y3="4.36591"
                           yFract="0.49392405"
                           z3="1.47182"
                           zFract="0.17787362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18121"
                           xFract="0.02050065"
                           y3="2.7474"
                           yFract="0.31081881"
                           z3="2.57216"
                           zFract="0.31085283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61543"
                           xFract="0.1827568"
                           y3="4.33072"
                           yFract="0.48994293"
                           z3="3.89612"
                           zFract="0.47085714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08509"
                           xFract="0.0096264"
                           y3="2.83973"
                           yFract="0.32126428"
                           z3="5.3016"
                           zFract="0.64071339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51744"
                           xFract="0.17167099"
                           y3="4.28257"
                           yFract="0.48449563"
                           z3="7.15437"
                           zFract="0.86462589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14103"
                           xFract="0.015955"
                           y3="5.85814"
                           yFract="0.66274299"
                           z3="0.15974"
                           zFract="0.01930503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34904"
                           xFract="0.15261957"
                           y3="7.61881"
                           yFract="0.86193107"
                           z3="1.27016"
                           zFract="0.15350244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31762"
                           xFract="0.03593298"
                           y3="6.01792"
                           yFract="0.68081921"
                           z3="2.7857"
                           zFract="0.33665974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32922"
                           xFract="0.15037729"
                           y3="7.72611"
                           yFract="0.87407013"
                           z3="4.3417"
                           zFract="0.52470675"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15035"
                           xFract="0.01700939"
                           y3="5.82424"
                           yFract="0.65890781"
                           z3="5.47089"
                           zFract="0.66117256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36122"
                           xFract="0.15399752"
                           y3="7.67561"
                           yFract="0.86835697"
                           z3="6.99092"
                           zFract="0.84487249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05227"
                           xFract="0.34530935"
                           y3="0.18664"
                           yFract="0.02111495"
                           z3="8.11729"
                           zFract="0.9809975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56384"
                           xFract="0.51631626"
                           y3="1.25863"
                           yFract="0.14239131"
                           z3="1.28104"
                           zFract="0.15481731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17119"
                           xFract="0.35876301"
                           y3="8.66761"
                           yFract="0.98058389"
                           z3="2.80239"
                           zFract="0.33867677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53397"
                           xFract="0.51293701"
                           y3="1.50394"
                           yFract="0.17014371"
                           z3="4.34469"
                           zFract="0.5250681"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18654"
                           xFract="0.36049958"
                           y3="8.76889"
                           yFract="0.9920419"
                           z3="5.64204"
                           zFract="0.68185652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58042"
                           xFract="0.51819199"
                           y3="1.57547"
                           yFract="0.17823604"
                           z3="6.89527"
                           zFract="0.83331292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85647"
                           xFract="0.32315811"
                           y3="2.79422"
                           yFract="0.31611565"
                           z3="8.21029"
                           zFract="0.99223682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09668"
                           xFract="0.46346553"
                           y3="4.67591"
                           yFract="0.52899496"
                           z3="1.51307"
                           zFract="0.1828588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05645"
                           xFract="0.34578224"
                           y3="2.45425"
                           yFract="0.27765417"
                           z3="2.55753"
                           zFract="0.30908475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12875"
                           xFract="0.46709367"
                           y3="4.47661"
                           yFract="0.50644776"
                           z3="4.18709"
                           zFract="0.50602169"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82844"
                           xFract="0.31998702"
                           y3="2.85945"
                           yFract="0.32349524"
                           z3="5.69469"
                           zFract="0.68821943"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36524"
                           xFract="0.49384825"
                           y3="4.53828"
                           yFract="0.51342461"
                           z3="6.78815"
                           zFract="0.82036717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85939"
                           xFract="0.32348846"
                           y3="5.9379"
                           yFract="0.67176639"
                           z3="8.17719"
                           zFract="0.98823659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46609"
                           xFract="0.50525761"
                           y3="7.37863"
                           yFract="0.83475903"
                           z3="1.16811"
                           zFract="0.1411694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68449"
                           xFract="0.30370167"
                           y3="6.17768"
                           yFract="0.69889318"
                           z3="3.04996"
                           zFract="0.36859631"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60879"
                           xFract="0.52140154"
                           y3="7.35427"
                           yFract="0.83200314"
                           z3="4.32525"
                           zFract="0.52271872"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67461"
                           xFract="0.30258393"
                           y3="6.04062"
                           yFract="0.68338731"
                           z3="5.49341"
                           zFract="0.66389417"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5122"
                           xFract="0.51047413"
                           y3="7.30447"
                           yFract="0.82636916"
                           z3="6.8818"
                           zFract="0.83168503"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01161"
                           xFract="0.68010535"
                           y3="8.66927"
                           yFract="0.98077169"
                           z3="8.20029"
                           zFract="0.99102829"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2514"
                           xFract="0.82036525"
                           y3="1.41742"
                           yFract="0.16035553"
                           z3="1.43003"
                           zFract="0.17282318"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79147"
                           xFract="0.65520048"
                           y3="8.75937"
                           yFract="0.99096488"
                           z3="2.81382"
                           zFract="0.34005812"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10005"
                           xFract="0.80324272"
                           y3="1.78575"
                           yFract="0.20202544"
                           z3="3.8872"
                           zFract="0.46977914"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18407"
                           xFract="0.69961609"
                           y3="0.02146"
                           yFract="0.00242781"
                           z3="5.31233"
                           zFract="0.64201014"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12007"
                           xFract="0.80550763"
                           y3="1.73123"
                           yFract="0.19585748"
                           z3="6.98402"
                           zFract="0.84403861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80774"
                           xFract="0.65704113"
                           y3="3.16137"
                           yFract="0.35765205"
                           z3="0.41854"
                           zFract="0.05058175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.71809"
                           xFract="0.87316281"
                           y3="4.60436"
                           yFract="0.52090037"
                           z3="1.55326"
                           zFract="0.18771587"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.53824"
                           xFract="0.62655206"
                           y3="3.19261"
                           yFract="0.3611863"
                           z3="2.62533"
                           zFract="0.31727857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49078"
                           xFract="0.84744678"
                           y3="4.41046"
                           yFract="0.49896408"
                           z3="4.03526"
                           zFract="0.48767261"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86281"
                           xFract="0.66327131"
                           y3="3.28832"
                           yFract="0.37201416"
                           z3="5.32272"
                           zFract="0.6432658"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55513"
                           xFract="0.85472683"
                           y3="4.11587"
                           yFract="0.46563653"
                           z3="6.83392"
                           zFract="0.8258986"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02749"
                           xFract="0.68190189"
                           y3="5.7021"
                           yFract="0.64508987"
                           z3="8.15092"
                           zFract="0.98506178"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27813"
                           xFract="0.82338927"
                           y3="7.35616"
                           yFract="0.83221696"
                           z3="1.46932"
                           zFract="0.17757149"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84113"
                           xFract="0.66081861"
                           y3="5.92456"
                           yFract="0.67025721"
                           z3="2.83031"
                           zFract="0.34205098"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50916"
                           xFract="0.84952615"
                           y3="7.01767"
                           yFract="0.79392291"
                           z3="4.04944"
                           zFract="0.4893863"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98919"
                           xFract="0.67756893"
                           y3="5.76862"
                           yFract="0.65261541"
                           z3="5.5527"
                           zFract="0.67105953"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54236"
                           xFract="0.85328213"
                           y3="7.25663"
                           yFract="0.82095693"
                           z3="6.85452"
                           zFract="0.82838817"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16s17;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10s26;s4s6s10s12s22s24s25s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s33s34;s23s31s34s35;s36;s1s7;s21s32s34;s5s22s38;s5s22s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.398">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53688"
                           xFract="0.96579415"
                           y3="0.05291"
                           yFract="0.00598581"
                           z3="0.0537"
                           zFract="0.0064898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44173"
                           xFract="0.16310577"
                           y3="1.25713"
                           yFract="0.14222161"
                           z3="1.02924"
                           zFract="0.12438657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64313"
                           xFract="0.97781442"
                           y3="8.81128"
                           yFract="0.99683757"
                           z3="2.69645"
                           zFract="0.32587362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58468"
                           xFract="0.17927799"
                           y3="1.15284"
                           yFract="0.13042307"
                           z3="4.33059"
                           zFract="0.52336407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.45838"
                           xFract="0.95691329"
                           y3="0.03928"
                           yFract="0.00444382"
                           z3="5.34422"
                           zFract="0.64586413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.07658"
                           xFract="0.12179563"
                           y3="1.38735"
                           yFract="0.15695365"
                           z3="6.97502"
                           zFract="0.84295093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81633"
                           xFract="0.99740888"
                           y3="2.93438"
                           yFract="0.33197222"
                           z3="0.26712"
                           zFract="0.03228221"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76167"
                           xFract="0.19930122"
                           y3="4.35947"
                           yFract="0.49319548"
                           z3="1.4630"
                           zFract="0.1768077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17332"
                           xFract="0.01960804"
                           y3="2.7431"
                           yFract="0.31033234"
                           z3="2.57903"
                           zFract="0.31168308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61079"
                           xFract="0.18223186"
                           y3="4.31325"
                           yFract="0.48796652"
                           z3="3.91019"
                           zFract="0.47255754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09012"
                           xFract="0.01019545"
                           y3="2.86562"
                           yFract="0.32419327"
                           z3="5.30697"
                           zFract="0.64136236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51273"
                           xFract="0.17113814"
                           y3="4.28253"
                           yFract="0.4844911"
                           z3="7.15527"
                           zFract="0.86473466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1375"
                           xFract="0.01555565"
                           y3="5.86355"
                           yFract="0.66335503"
                           z3="0.16734"
                           zFract="0.02022351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36805"
                           xFract="0.15477021"
                           y3="7.62398"
                           yFract="0.86251596"
                           z3="1.27566"
                           zFract="0.15416713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31706"
                           xFract="0.03586963"
                           y3="6.0114"
                           yFract="0.68008159"
                           z3="2.78797"
                           zFract="0.33693408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33224"
                           xFract="0.15071895"
                           y3="7.73747"
                           yFract="0.87535531"
                           z3="4.34301"
                           zFract="0.52486507"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15644"
                           xFract="0.01769837"
                           y3="5.82564"
                           yFract="0.6590662"
                           z3="5.47552"
                           zFract="0.66173211"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36741"
                           xFract="0.1546978"
                           y3="7.68445"
                           yFract="0.86935705"
                           z3="7.01107"
                           zFract="0.84730768"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05693"
                           xFract="0.34583655"
                           y3="0.17645"
                           yFract="0.01996214"
                           z3="8.13478"
                           zFract="0.98311122"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57266"
                           xFract="0.51731409"
                           y3="1.26049"
                           yFract="0.14260173"
                           z3="1.26088"
                           zFract="0.15238092"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17677"
                           xFract="0.35939428"
                           y3="8.67162"
                           yFract="0.98103755"
                           z3="2.7995"
                           zFract="0.33832751"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54451"
                           xFract="0.51412942"
                           y3="1.50258"
                           yFract="0.16998985"
                           z3="4.33864"
                           zFract="0.52433694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17811"
                           xFract="0.35954588"
                           y3="8.77274"
                           yFract="0.99247746"
                           z3="5.64085"
                           zFract="0.68171271"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60274"
                           xFract="0.5207171"
                           y3="1.57854"
                           yFract="0.17858336"
                           z3="6.89314"
                           zFract="0.8330555"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85589"
                           xFract="0.32309249"
                           y3="2.78244"
                           yFract="0.31478295"
                           z3="8.22325"
                           zFract="0.99380307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09137"
                           xFract="0.46286479"
                           y3="4.68686"
                           yFract="0.53023376"
                           z3="1.51438"
                           zFract="0.18301711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06042"
                           xFract="0.34623138"
                           y3="2.45243"
                           yFract="0.27744827"
                           z3="2.54974"
                           zFract="0.30814331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13716"
                           xFract="0.46804511"
                           y3="4.48378"
                           yFract="0.50725892"
                           z3="4.19669"
                           zFract="0.50718188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83236"
                           xFract="0.3204305"
                           y3="2.85951"
                           yFract="0.32350203"
                           z3="5.68771"
                           zFract="0.68737587"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36472"
                           xFract="0.49378942"
                           y3="4.54042"
                           yFract="0.51366671"
                           z3="6.79599"
                           zFract="0.82131465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86052"
                           xFract="0.3236163"
                           y3="5.93438"
                           yFract="0.67136817"
                           z3="8.15856"
                           zFract="0.9859851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45405"
                           xFract="0.5038955"
                           y3="7.39324"
                           yFract="0.83641189"
                           z3="1.16783"
                           zFract="0.14113557"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68601"
                           xFract="0.30387363"
                           y3="6.18524"
                           yFract="0.69974846"
                           z3="3.04416"
                           zFract="0.36789536"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60305"
                           xFract="0.52075217"
                           y3="7.33682"
                           yFract="0.83002898"
                           z3="4.31084"
                           zFract="0.52097723"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68006"
                           xFract="0.3032005"
                           y3="6.03315"
                           yFract="0.68254221"
                           z3="5.49876"
                           zFract="0.66454073"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51918"
                           xFract="0.51126379"
                           y3="7.32299"
                           yFract="0.82846437"
                           z3="6.87697"
                           zFract="0.83110131"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00993"
                           xFract="0.67991529"
                           y3="8.67164"
                           yFract="0.98103982"
                           z3="8.19127"
                           zFract="0.98993819"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24967"
                           xFract="0.82016953"
                           y3="1.41333"
                           yFract="0.15989282"
                           z3="1.41616"
                           zFract="0.17114695"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79297"
                           xFract="0.65537017"
                           y3="8.76127"
                           yFract="0.99117983"
                           z3="2.80605"
                           zFract="0.3391191"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0991"
                           xFract="0.80313525"
                           y3="1.77367"
                           yFract="0.2006588"
                           z3="3.88788"
                           zFract="0.46986132"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18028"
                           xFract="0.69918732"
                           y3="0.02161"
                           yFract="0.00244478"
                           z3="5.31305"
                           zFract="0.64209715"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10483"
                           xFract="0.8037835"
                           y3="1.73376"
                           yFract="0.1961437"
                           z3="6.98249"
                           zFract="0.84385371"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81159"
                           xFract="0.65747669"
                           y3="3.15943"
                           yFract="0.35743258"
                           z3="0.40239"
                           zFract="0.04862997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.72765"
                           xFract="0.87424436"
                           y3="4.58216"
                           yFract="0.51838884"
                           z3="1.56559"
                           zFract="0.18920599"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.5256"
                           xFract="0.62512208"
                           y3="3.20117"
                           yFract="0.3621547"
                           z3="2.6105"
                           zFract="0.31548632"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48854"
                           xFract="0.84719337"
                           y3="4.39976"
                           yFract="0.49775357"
                           z3="4.03097"
                           zFract="0.48715415"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85768"
                           xFract="0.66269094"
                           y3="3.29377"
                           yFract="0.37263073"
                           z3="5.31358"
                           zFract="0.6421612"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55997"
                           xFract="0.85527439"
                           y3="4.1100"
                           yFract="0.46497244"
                           z3="6.8436"
                           zFract="0.82706846"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0287"
                           xFract="0.68203878"
                           y3="5.7144"
                           yFract="0.64648139"
                           z3="8.16492"
                           zFract="0.98675372"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2593"
                           xFract="0.82125899"
                           y3="7.35714"
                           yFract="0.83232783"
                           z3="1.48004"
                           zFract="0.17886703"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8358"
                           xFract="0.66021562"
                           y3="5.93236"
                           yFract="0.67113964"
                           z3="2.81933"
                           zFract="0.34072402"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50084"
                           xFract="0.84858489"
                           y3="7.00961"
                           yFract="0.79301107"
                           z3="4.04484"
                           zFract="0.48883038"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97897"
                           xFract="0.67641272"
                           y3="5.76966"
                           yFract="0.65273307"
                           z3="5.54966"
                           zFract="0.67069214"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56673"
                           xFract="0.85603916"
                           y3="7.25486"
                           yFract="0.82075669"
                           z3="6.86311"
                           zFract="0.82942629"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10;s4s6s10s12s22s24s25s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.399">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54505"
                           xFract="0.96671844"
                           y3="0.04724"
                           yFract="0.00534435"
                           z3="0.06634"
                           zFract="0.00801738"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44696"
                           xFract="0.16369745"
                           y3="1.26158"
                           yFract="0.14272505"
                           z3="1.0427"
                           zFract="0.12601325"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63138"
                           xFract="0.97648512"
                           y3="8.81036"
                           yFract="0.99673348"
                           z3="2.68962"
                           zFract="0.3250482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58144"
                           xFract="0.17891144"
                           y3="1.14095"
                           yFract="0.12907793"
                           z3="4.3476"
                           zFract="0.52541978"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.44715"
                           xFract="0.95564282"
                           y3="0.02936"
                           yFract="0.00332155"
                           z3="5.33365"
                           zFract="0.64458672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.06974"
                           xFract="0.12102181"
                           y3="1.38908"
                           yFract="0.15714937"
                           z3="6.96907"
                           zFract="0.84223186"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81441"
                           xFract="0.99719167"
                           y3="2.94139"
                           yFract="0.33276528"
                           z3="0.26252"
                           zFract="0.03172629"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75572"
                           xFract="0.19862808"
                           y3="4.35322"
                           yFract="0.4924884"
                           z3="1.4542"
                           zFract="0.17574419"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1659"
                           xFract="0.0187686"
                           y3="2.73849"
                           yFract="0.3098108"
                           z3="2.58771"
                           zFract="0.31273209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60595"
                           xFract="0.18168431"
                           y3="4.29455"
                           yFract="0.48585095"
                           z3="3.92535"
                           zFract="0.47438967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09524"
                           xFract="0.01077469"
                           y3="2.89113"
                           yFract="0.32707927"
                           z3="5.31219"
                           zFract="0.64199322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5067"
                           xFract="0.17045596"
                           y3="4.28312"
                           yFract="0.48455785"
                           z3="7.15445"
                           zFract="0.86463556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13424"
                           xFract="0.01518684"
                           y3="5.8695"
                           yFract="0.66402816"
                           z3="0.17352"
                           zFract="0.02097038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3882"
                           xFract="0.15704982"
                           y3="7.6287"
                           yFract="0.86304995"
                           z3="1.28138"
                           zFract="0.1548584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31641"
                           xFract="0.03579609"
                           y3="6.00496"
                           yFract="0.67935302"
                           z3="2.78983"
                           zFract="0.33715886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3357"
                           xFract="0.15111039"
                           y3="7.74682"
                           yFract="0.8764131"
                           z3="4.34373"
                           zFract="0.52495208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16299"
                           xFract="0.01843938"
                           y3="5.82621"
                           yFract="0.65913068"
                           z3="5.48081"
                           zFract="0.66237142"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37318"
                           xFract="0.15535057"
                           y3="7.69233"
                           yFract="0.87024853"
                           z3="7.03021"
                           zFract="0.8496208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06197"
                           xFract="0.34640673"
                           y3="0.16502"
                           yFract="0.01866904"
                           z3="8.15142"
                           zFract="0.98512221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58192"
                           xFract="0.51836169"
                           y3="1.26264"
                           yFract="0.14284496"
                           z3="1.24079"
                           zFract="0.14995299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18162"
                           xFract="0.35994297"
                           y3="8.6763"
                           yFract="0.98156701"
                           z3="2.7968"
                           zFract="0.33800121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55431"
                           xFract="0.51523811"
                           y3="1.50143"
                           yFract="0.16985975"
                           z3="4.33192"
                           zFract="0.52352481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16921"
                           xFract="0.35853901"
                           y3="8.77717"
                           yFract="0.99297863"
                           z3="5.63962"
                           zFract="0.68156406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62554"
                           xFract="0.52329651"
                           y3="1.58186"
                           yFract="0.17895896"
                           z3="6.89095"
                           zFract="0.83279084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85723"
                           xFract="0.32324409"
                           y3="2.77062"
                           yFract="0.31344573"
                           z3="8.23644"
                           zFract="0.99539712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.08671"
                           xFract="0.4623376"
                           y3="4.69797"
                           yFract="0.53149065"
                           z3="1.5153"
                           zFract="0.1831283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0634"
                           xFract="0.34656851"
                           y3="2.45164"
                           yFract="0.27735889"
                           z3="2.54305"
                           zFract="0.3073348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14513"
                           xFract="0.46894677"
                           y3="4.49114"
                           yFract="0.50809157"
                           z3="4.20573"
                           zFract="0.50827439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8362"
                           xFract="0.32086493"
                           y3="2.85937"
                           yFract="0.32348619"
                           z3="5.68016"
                           zFract="0.68646343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36343"
                           xFract="0.49364348"
                           y3="4.54187"
                           yFract="0.51383075"
                           z3="6.80445"
                           zFract="0.82233707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86142"
                           xFract="0.32371811"
                           y3="5.93214"
                           yFract="0.67111475"
                           z3="8.14018"
                           zFract="0.98376382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44187"
                           xFract="0.50251755"
                           y3="7.40659"
                           yFract="0.8379222"
                           z3="1.16812"
                           zFract="0.14117061"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68911"
                           xFract="0.30422434"
                           y3="6.19352"
                           yFract="0.70068519"
                           z3="3.03701"
                           zFract="0.36703127"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5965"
                           xFract="0.52001115"
                           y3="7.31895"
                           yFract="0.82800732"
                           z3="4.29662"
                           zFract="0.5192587"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68583"
                           xFract="0.30385327"
                           y3="6.02561"
                           yFract="0.6816892"
                           z3="5.50503"
                           zFract="0.66529848"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52643"
                           xFract="0.51208399"
                           y3="7.3405"
                           yFract="0.83044531"
                           z3="6.87222"
                           zFract="0.83052726"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00843"
                           xFract="0.67974559"
                           y3="8.67462"
                           yFract="0.98137695"
                           z3="8.18152"
                           zFract="0.98875988"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24675"
                           xFract="0.81983919"
                           y3="1.41034"
                           yFract="0.15955456"
                           z3="1.40265"
                           zFract="0.16951423"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79505"
                           xFract="0.65560549"
                           y3="8.76301"
                           yFract="0.99137668"
                           z3="2.79856"
                           zFract="0.33821391"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09895"
                           xFract="0.80311828"
                           y3="1.76155"
                           yFract="0.19928764"
                           z3="3.8887"
                           zFract="0.46996042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17527"
                           xFract="0.69862053"
                           y3="0.02125"
                           yFract="0.00240405"
                           z3="5.31512"
                           zFract="0.64234732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09036"
                           xFract="0.80214648"
                           y3="1.73584"
                           yFract="0.19637902"
                           z3="6.98066"
                           zFract="0.84363254"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81577"
                           xFract="0.65794958"
                           y3="3.15825"
                           yFract="0.35729908"
                           z3="0.38364"
                           zFract="0.04636398"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.73479"
                           xFract="0.87505212"
                           y3="4.55957"
                           yFract="0.51583319"
                           z3="1.57819"
                           zFract="0.19072873"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51406"
                           xFract="0.62381653"
                           y3="3.20924"
                           yFract="0.36306768"
                           z3="2.59809"
                           zFract="0.31398654"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48684"
                           xFract="0.84700104"
                           y3="4.38942"
                           yFract="0.49658378"
                           z3="4.0262"
                           zFract="0.48657768"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85238"
                           xFract="0.66209135"
                           y3="3.2981"
                           yFract="0.37312059"
                           z3="5.30547"
                           zFract="0.64118109"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5646"
                           xFract="0.85579819"
                           y3="4.10585"
                           yFract="0.46450295"
                           z3="6.85361"
                           zFract="0.82827819"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03002"
                           xFract="0.68218811"
                           y3="5.7267"
                           yFract="0.64787292"
                           z3="8.17947"
                           zFract="0.98851213"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24095"
                           xFract="0.81918302"
                           y3="7.35669"
                           yFract="0.83227692"
                           z3="1.4900"
                           zFract="0.18007072"/>
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                           id="a51"
                           x3="5.82981"
                           xFract="0.65953796"
                           y3="5.93882"
                           yFract="0.67187047"
                           z3="2.80769"
                           zFract="0.33931729"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49182"
                           xFract="0.84756444"
                           y3="7.00311"
                           yFract="0.79227571"
                           z3="4.04099"
                           zFract="0.48836509"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9695"
                           xFract="0.67534136"
                           y3="5.77077"
                           yFract="0.65285864"
                           z3="5.5466"
                           zFract="0.67032233"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.59017"
                           xFract="0.85869097"
                           y3="7.25244"
                           yFract="0.82048291"
                           z3="6.87161"
                           zFract="0.83045354"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s8;s8s9;s4s6s10;;s8;s13;s8s10s13s14;s15;s10s12s16;s16;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s4s8s20s22s26;s10;s4s6s10s12s22s24s25s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.400">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55246"
                           xFract="0.96755675"
                           y3="0.04103"
                           yFract="0.00464181"
                           z3="0.07822"
                           zFract="0.00945311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45192"
                           xFract="0.16425859"
                           y3="1.26594"
                           yFract="0.1432183"
                           z3="1.05898"
                           zFract="0.12798073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62056"
                           xFract="0.97526103"
                           y3="8.8103"
                           yFract="0.9967267"
                           z3="2.68403"
                           zFract="0.32437263"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57818"
                           xFract="0.17854263"
                           y3="1.13165"
                           yFract="0.12802581"
                           z3="4.36328"
                           zFract="0.52731475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.43675"
                           xFract="0.95446624"
                           y3="0.02111"
                           yFract="0.00238822"
                           z3="5.32399"
                           zFract="0.64341928"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.06392"
                           xFract="0.12036338"
                           y3="1.3911"
                           yFract="0.1573779"
                           z3="6.96163"
                           zFract="0.84133272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81234"
                           xFract="0.99695748"
                           y3="2.9483"
                           yFract="0.33354702"
                           z3="0.25664"
                           zFract="0.03101567"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74867"
                           xFract="0.1978305"
                           y3="4.3472"
                           yFract="0.49180735"
                           z3="1.44554"
                           zFract="0.17469761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15899"
                           xFract="0.01798685"
                           y3="2.73354"
                           yFract="0.3092508"
                           z3="2.59806"
                           zFract="0.31398291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60108"
                           xFract="0.18113335"
                           y3="4.27498"
                           yFract="0.48363696"
                           z3="3.94129"
                           zFract="0.47631607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10043"
                           xFract="0.01136184"
                           y3="2.91607"
                           yFract="0.32990078"
                           z3="5.31727"
                           zFract="0.64260715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49949"
                           xFract="0.16964027"
                           y3="4.28418"
                           yFract="0.48467777"
                           z3="7.15196"
                           zFract="0.86433464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13125"
                           xFract="0.01484857"
                           y3="5.87592"
                           yFract="0.66475447"
                           z3="0.17845"
                           zFract="0.02156619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40934"
                           xFract="0.15944143"
                           y3="7.63287"
                           yFract="0.86352171"
                           z3="1.28738"
                           zFract="0.15558352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31574"
                           xFract="0.03572029"
                           y3="5.99866"
                           yFract="0.67864029"
                           z3="2.79132"
                           zFract="0.33733893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33958"
                           xFract="0.15154934"
                           y3="7.75388"
                           yFract="0.87721181"
                           z3="4.34382"
                           zFract="0.52496296"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16992"
                           xFract="0.01922339"
                           y3="5.82596"
                           yFract="0.6591024"
                           z3="5.48663"
                           zFract="0.66307479"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37852"
                           xFract="0.1559547"
                           y3="7.69921"
                           yFract="0.87102688"
                           z3="7.04818"
                           zFract="0.85179253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06733"
                           xFract="0.34701312"
                           y3="0.15255"
                           yFract="0.01725828"
                           z3="8.16701"
                           zFract="0.9870063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59158"
                           xFract="0.51945454"
                           y3="1.26514"
                           yFract="0.14312779"
                           z3="1.22098"
                           zFract="0.14755889"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18572"
                           xFract="0.36040682"
                           y3="8.68171"
                           yFract="0.98217905"
                           z3="2.79434"
                           zFract="0.33770391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5633"
                           xFract="0.51625517"
                           y3="1.50049"
                           yFract="0.16975341"
                           z3="4.32454"
                           zFract="0.52263292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16005"
                           xFract="0.35750272"
                           y3="8.78216"
                           yFract="0.99354316"
                           z3="5.63843"
                           zFract="0.68142025"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64845"
                           xFract="0.52588836"
                           y3="1.58536"
                           yFract="0.17935492"
                           z3="6.88866"
                           zFract="0.83251408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86042"
                           xFract="0.32360498"
                           y3="2.75893"
                           yFract="0.31212322"
                           z3="8.24958"
                           zFract="0.99698512"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.08263"
                           xFract="0.46187602"
                           y3="4.70924"
                           yFract="0.53276565"
                           z3="1.51579"
                           zFract="0.18318752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06544"
                           xFract="0.3467993"
                           y3="2.45185"
                           yFract="0.27738265"
                           z3="2.53749"
                           zFract="0.30666286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15255"
                           xFract="0.46978621"
                           y3="4.49872"
                           yFract="0.50894911"
                           z3="4.2141"
                           zFract="0.50928593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8400"
                           xFract="0.32129483"
                           y3="2.85902"
                           yFract="0.3234466"
                           z3="5.6722"
                           zFract="0.68550145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36147"
                           xFract="0.49342174"
                           y3="4.54257"
                           yFract="0.51390994"
                           z3="6.81351"
                           zFract="0.82343199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86214"
                           xFract="0.32379957"
                           y3="5.9312"
                           yFract="0.67100841"
                           z3="8.12219"
                           zFract="0.98158968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42964"
                           xFract="0.50113395"
                           y3="7.41854"
                           yFract="0.83927413"
                           z3="1.16891"
                           zFract="0.14126609"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69356"
                           xFract="0.30472778"
                           y3="6.20227"
                           yFract="0.70167509"
                           z3="3.02866"
                           zFract="0.36602214"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58917"
                           xFract="0.5191819"
                           y3="7.30093"
                           yFract="0.82596868"
                           z3="4.28272"
                           zFract="0.51757885"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69183"
                           xFract="0.30453206"
                           y3="6.01812"
                           yFract="0.68084184"
                           z3="5.51212"
                           zFract="0.66615532"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53389"
                           xFract="0.51292796"
                           y3="7.3569"
                           yFract="0.83230067"
                           z3="6.86752"
                           zFract="0.82995926"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00726"
                           xFract="0.67961323"
                           y3="8.67808"
                           yFract="0.98176839"
                           z3="8.17111"
                           zFract="0.9875018"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24266"
                           xFract="0.81937648"
                           y3="1.40854"
                           yFract="0.15935092"
                           z3="1.38956"
                           zFract="0.16793226"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79758"
                           xFract="0.65589171"
                           y3="8.76461"
                           yFract="0.9915577"
                           z3="2.79147"
                           zFract="0.33735706"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09956"
                           xFract="0.80318729"
                           y3="1.74953"
                           yFract="0.1979278"
                           z3="3.88961"
                           zFract="0.47007039"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16899"
                           xFract="0.69791006"
                           y3="0.02027"
                           yFract="0.00229319"
                           z3="5.31852"
                           zFract="0.64275822"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07685"
                           xFract="0.80061806"
                           y3="1.73744"
                           yFract="0.19656003"
                           z3="6.97849"
                           zFract="0.84337029"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82023"
                           xFract="0.65845415"
                           y3="3.1579"
                           yFract="0.35725948"
                           z3="0.36251"
                           zFract="0.04381036"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.7395"
                           xFract="0.87558497"
                           y3="4.53683"
                           yFract="0.51326057"
                           z3="1.59091"
                           zFract="0.19226598"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.50369"
                           xFract="0.62264335"
                           y3="3.21673"
                           yFract="0.36391504"
                           z3="2.58807"
                           zFract="0.31277559"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48565"
                           xFract="0.84686642"
                           y3="4.37954"
                           yFract="0.49546604"
                           z3="4.02102"
                           zFract="0.48595166"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84701"
                           xFract="0.66148383"
                           y3="3.3013"
                           yFract="0.37348261"
                           z3="5.29848"
                           zFract="0.64033632"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5689"
                           xFract="0.85628465"
                           y3="4.10353"
                           yFract="0.46424048"
                           z3="6.86385"
                           zFract="0.82951573"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03144"
                           xFract="0.68234876"
                           y3="5.73893"
                           yFract="0.64925652"
                           z3="8.19448"
                           zFract="0.99032613"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22324"
                           xFract="0.81717945"
                           y3="7.35486"
                           yFract="0.83206988"
                           z3="1.49903"
                           zFract="0.18116202"/>
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                           id="a51"
                           x3="5.82318"
                           xFract="0.65878789"
                           y3="5.94382"
                           yFract="0.67243613"
                           z3="2.79543"
                           zFract="0.33783564"/>
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                           id="a52"
                           x3="7.48222"
                           xFract="0.84647837"
                           y3="6.9981"
                           yFract="0.79170892"
                           z3="4.03793"
                           zFract="0.48799528"/>
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                           id="a53"
                           x3="5.96088"
                           xFract="0.67436617"
                           y3="5.77196"
                           yFract="0.65299327"
                           z3="5.54362"
                           zFract="0.66996219"/>
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                           id="a54"
                           x3="7.61253"
                           xFract="0.8612206"
                           y3="7.24939"
                           yFract="0.82013785"
                           z3="6.87998"
                           zFract="0.83146508"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s8;s8s9;s4s6s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;s6;;s14s16;;s16s18;s19s22;s6s12s19s24;s8;s2s8s20s22s26;s10;s4s6s10s12s22s24s25s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s24s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s48s49s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.401">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55913"
                           xFract="0.96831134"
                           y3="0.03431"
                           yFract="0.00388156"
                           z3="0.08936"
                           zFract="0.01079941"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45648"
                           xFract="0.16477447"
                           y3="1.27014"
                           yFract="0.14369345"
                           z3="1.07783"
                           zFract="0.13025881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61074"
                           xFract="0.97415008"
                           y3="8.81104"
                           yFract="0.99681041"
                           z3="2.67968"
                           zFract="0.32384692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57482"
                           xFract="0.17816251"
                           y3="1.1252"
                           yFract="0.12729611"
                           z3="4.37754"
                           zFract="0.52903812"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.42721"
                           xFract="0.95338696"
                           y3="0.01451"
                           yFract="0.00164155"
                           z3="5.31524"
                           zFract="0.64236182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05912"
                           xFract="0.11982034"
                           y3="1.39336"
                           yFract="0.15763358"
                           z3="6.95289"
                           zFract="0.84027646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81024"
                           xFract="0.99671991"
                           y3="2.95489"
                           yFract="0.33429256"
                           z3="0.24964"
                           zFract="0.0301697"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74059"
                           xFract="0.1969164"
                           y3="4.34149"
                           yFract="0.49116137"
                           z3="1.43717"
                           zFract="0.17368607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15265"
                           xFract="0.0172696"
                           y3="2.72816"
                           yFract="0.30864215"
                           z3="2.60995"
                           zFract="0.31541985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59638"
                           xFract="0.18060163"
                           y3="4.25489"
                           yFract="0.48136414"
                           z3="3.9577"
                           zFract="0.47829926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10564"
                           xFract="0.01195126"
                           y3="2.94023"
                           yFract="0.33263405"
                           z3="5.32223"
                           zFract="0.64320658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49127"
                           xFract="0.16871033"
                           y3="4.28559"
                           yFract="0.48483729"
                           z3="7.14788"
                           zFract="0.86384156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12847"
                           xFract="0.01453407"
                           y3="5.88272"
                           yFract="0.66552377"
                           z3="0.18228"
                           zFract="0.02202905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43132"
                           xFract="0.16192807"
                           y3="7.63643"
                           yFract="0.86392446"
                           z3="1.29371"
                           zFract="0.15634852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31511"
                           xFract="0.03564902"
                           y3="5.99252"
                           yFract="0.67794566"
                           z3="2.79249"
                           zFract="0.33748033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34384"
                           xFract="0.15203128"
                           y3="7.75839"
                           yFract="0.87772203"
                           z3="4.34326"
                           zFract="0.52489528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1772"
                           xFract="0.02004699"
                           y3="5.82494"
                           yFract="0.658987"
                           z3="5.49287"
                           zFract="0.66382891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38344"
                           xFract="0.15651131"
                           y3="7.70504"
                           yFract="0.87168644"
                           z3="7.06483"
                           zFract="0.85380473"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07289"
                           xFract="0.34764213"
                           y3="0.13927"
                           yFract="0.01575589"
                           z3="8.18139"
                           zFract="0.98874417"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6016"
                           xFract="0.52058813"
                           y3="1.26807"
                           yFract="0.14345927"
                           z3="1.20166"
                           zFract="0.14522402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18907"
                           xFract="0.36078581"
                           y3="8.68793"
                           yFract="0.98288274"
                           z3="2.7922"
                           zFract="0.33744528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57141"
                           xFract="0.51717267"
                           y3="1.49975"
                           yFract="0.16966969"
                           z3="4.31654"
                           zFract="0.52166609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15084"
                           xFract="0.35646077"
                           y3="8.78763"
                           yFract="0.99416199"
                           z3="5.63734"
                           zFract="0.68128852"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67111"
                           xFract="0.52845193"
                           y3="1.58898"
                           yFract="0.17976446"
                           z3="6.88625"
                           zFract="0.83222283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8654"
                           xFract="0.32416838"
                           y3="2.7475"
                           yFract="0.31083012"
                           z3="8.26241"
                           zFract="0.99853567"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.07906"
                           xFract="0.46147214"
                           y3="4.72064"
                           yFract="0.53405536"
                           z3="1.51576"
                           zFract="0.18318389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06663"
                           xFract="0.34693393"
                           y3="2.45302"
                           yFract="0.27751501"
                           z3="2.5331"
                           zFract="0.30613231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15932"
                           xFract="0.47055211"
                           y3="4.50654"
                           yFract="0.5098338"
                           z3="4.22168"
                           zFract="0.51020199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84381"
                           xFract="0.32172586"
                           y3="2.85842"
                           yFract="0.32337872"
                           z3="5.66395"
                           zFract="0.68450441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35895"
                           xFract="0.49313665"
                           y3="4.54249"
                           yFract="0.51390089"
                           z3="6.82313"
                           zFract="0.8245946"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.32385953"
                           y3="5.93158"
                           yFract="0.6710514"
                           z3="8.10471"
                           zFract="0.97947717"/>
                     <atom elementType="Cu"
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                           x3="4.4175"
                           xFract="0.49976053"
                           y3="7.4290"
                           yFract="0.84045749"
                           z3="1.17017"
                           zFract="0.14141836"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.30536245"
                           y3="6.21124"
                           yFract="0.70268989"
                           z3="3.01928"
                           zFract="0.36488854"/>
                     <atom elementType="Cu"
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                           xFract="0.51826553"
                           y3="7.28298"
                           yFract="0.82393796"
                           z3="4.26927"
                           zFract="0.51595338"/>
                     <atom elementType="Cu"
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                           xFract="0.30522782"
                           y3="6.01075"
                           yFract="0.68000806"
                           z3="5.51992"
                           zFract="0.66709798"/>
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                           xFract="0.51378776"
                           y3="7.3721"
                           yFract="0.83402028"
                           z3="6.86282"
                           zFract="0.82939125"/>
                     <atom elementType="Cu"
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                           xFract="0.67953064"
                           y3="8.68189"
                           yFract="0.98219942"
                           z3="8.1601"
                           zFract="0.98617121"/>
                     <atom elementType="Cu"
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                           xFract="0.8187848"
                           y3="1.4080"
                           yFract="0.15928983"
                           z3="1.37698"
                           zFract="0.16641194"/>
                     <atom elementType="Cu"
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                           xFract="0.65621866"
                           y3="8.76611"
                           yFract="0.99172739"
                           z3="2.78488"
                           zFract="0.33656064"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.80333889"
                           y3="1.73774"
                           yFract="0.19659397"
                           z3="3.8906"
                           zFract="0.47019004"/>
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                           xFract="0.697048"
                           y3="0.01856"
                           yFract="0.00209973"
                           z3="5.32317"
                           zFract="0.64332018"/>
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                           xFract="0.79922654"
                           y3="1.73856"
                           yFract="0.19668674"
                           z3="6.97595"
                           zFract="0.84306333"/>
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                           xFract="0.65898474"
                           y3="3.15848"
                           yFract="0.3573251"
                           z3="0.33927"
                           zFract="0.04100174"/>
                     <atom elementType="Cu"
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                           xFract="0.87584857"
                           y3="4.51417"
                           yFract="0.510697"
                           z3="1.6036"
                           zFract="0.1937996"/>
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                           xFract="0.62161385"
                           y3="3.22358"
                           yFract="0.36468999"
                           z3="2.58032"
                           zFract="0.31183898"/>
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                           x3="7.48492"
                           xFract="0.84678383"
                           y3="4.37024"
                           yFract="0.49441391"
                           z3="4.01547"
                           zFract="0.48528093"/>
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                           xFract="0.66088083"
                           y3="3.30335"
                           yFract="0.37371453"
                           z3="5.29266"
                           zFract="0.63963296"/>
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                           xFract="0.85671682"
                           y3="4.1031"
                           yFract="0.46419183"
                           z3="6.87423"
                           zFract="0.83077018"/>
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                           xFract="0.68251732"
                           y3="5.75104"
                           yFract="0.65062655"
                           z3="8.20984"
                           zFract="0.99218243"/>
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                           xFract="0.815263"
                           y3="7.35172"
                           yFract="0.83171465"
                           z3="1.50699"
                           zFract="0.18212401"/>
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                           xFract="0.65796995"
                           y3="5.94722"
                           yFract="0.67282078"
                           z3="2.78258"
                           zFract="0.33628268"/>
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                           x3="7.47212"
                           xFract="0.84533574"
                           y3="6.99451"
                           yFract="0.79130278"
                           z3="4.03568"
                           zFract="0.48772337"/>
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                           x3="5.95321"
                           xFract="0.67349844"
                           y3="5.77321"
                           yFract="0.65313469"
                           z3="5.54083"
                           zFract="0.66962501"/>
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                           xFract="0.86361108"
                           y3="7.24572"
                           yFract="0.81972266"
                           z3="6.88818"
                           zFract="0.83245607"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.402">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56512"
                           xFract="0.968989"
                           y3="0.02718"
                           yFract="0.00307493"
                           z3="0.09978"
                           zFract="0.0120587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46053"
                           xFract="0.16523265"
                           y3="1.27416"
                           yFract="0.14414825"
                           z3="1.09897"
                           zFract="0.13281364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60195"
                           xFract="0.97315565"
                           y3="8.81249"
                           yFract="0.99697445"
                           z3="2.67658"
                           zFract="0.32347228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57129"
                           xFract="0.17776315"
                           y3="1.12176"
                           yFract="0.12690693"
                           z3="4.39031"
                           zFract="0.53058141"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.41857"
                           xFract="0.9524095"
                           y3="0.00952"
                           yFract="0.00107702"
                           z3="5.30742"
                           zFract="0.64141675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.0553"
                           xFract="0.11938818"
                           y3="1.39583"
                           yFract="0.15791301"
                           z3="6.94309"
                           zFract="0.8390921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80822"
                           xFract="0.99649138"
                           y3="2.96092"
                           yFract="0.33497475"
                           z3="0.24169"
                           zFract="0.02920892"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73156"
                           xFract="0.19589481"
                           y3="4.3361"
                           yFract="0.49055158"
                           z3="1.42917"
                           zFract="0.17271924"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14691"
                           xFract="0.01662022"
                           y3="2.72232"
                           yFract="0.30798146"
                           z3="2.62323"
                           zFract="0.31702478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59202"
                           xFract="0.18010838"
                           y3="4.23466"
                           yFract="0.47907548"
                           z3="3.97429"
                           zFract="0.48030421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11082"
                           xFract="0.01253729"
                           y3="2.96344"
                           yFract="0.33525984"
                           z3="5.32713"
                           zFract="0.64379876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4822"
                           xFract="0.16768422"
                           y3="4.28721"
                           yFract="0.48502056"
                           z3="7.14232"
                           zFract="0.86316961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12589"
                           xFract="0.01424219"
                           y3="5.88982"
                           yFract="0.66632701"
                           z3="0.18521"
                           zFract="0.02238315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45396"
                           xFract="0.16448938"
                           y3="7.63932"
                           yFract="0.86425141"
                           z3="1.30041"
                           zFract="0.15715823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31458"
                           xFract="0.03558906"
                           y3="5.98656"
                           yFract="0.67727139"
                           z3="2.79338"
                           zFract="0.33758789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34842"
                           xFract="0.15254943"
                           y3="7.7602"
                           yFract="0.8779268"
                           z3="4.34202"
                           zFract="0.52474542"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18475"
                           xFract="0.02090113"
                           y3="5.8232"
                           yFract="0.65879015"
                           z3="5.4994"
                           zFract="0.66461808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38792"
                           xFract="0.15701814"
                           y3="7.70982"
                           yFract="0.87222721"
                           z3="7.08006"
                           zFract="0.85564532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07855"
                           xFract="0.34828246"
                           y3="0.12543"
                           yFract="0.01419014"
                           z3="8.19441"
                           zFract="0.99031767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61196"
                           xFract="0.52176017"
                           y3="1.27151"
                           yFract="0.14384845"
                           z3="1.18301"
                           zFract="0.14297011"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19169"
                           xFract="0.36108221"
                           y3="8.69502"
                           yFract="0.98368484"
                           z3="2.79043"
                           zFract="0.33723137"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57857"
                           xFract="0.5179827"
                           y3="1.4992"
                           yFract="0.16960747"
                           z3="4.30795"
                           zFract="0.52062797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14179"
                           xFract="0.35543693"
                           y3="8.79353"
                           yFract="0.99482947"
                           z3="5.63646"
                           zFract="0.68118217"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69316"
                           xFract="0.53094649"
                           y3="1.59267"
                           yFract="0.18018191"
                           z3="6.88367"
                           zFract="0.83191103"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87206"
                           xFract="0.32492184"
                           y3="2.73647"
                           yFract="0.30958227"
                           z3="0.00016"
                           zFract="0.00001934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.07591"
                           xFract="0.46111577"
                           y3="4.73212"
                           yFract="0.53535411"
                           z3="1.51516"
                           zFract="0.18311138"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06706"
                           xFract="0.34698257"
                           y3="2.45513"
                           yFract="0.27775372"
                           z3="2.52991"
                           zFract="0.30574679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16533"
                           xFract="0.47123204"
                           y3="4.51464"
                           yFract="0.51075017"
                           z3="4.22838"
                           zFract="0.51101171"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84767"
                           xFract="0.32216255"
                           y3="2.85756"
                           yFract="0.32328142"
                           z3="5.65556"
                           zFract="0.68349045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35597"
                           xFract="0.49279952"
                           y3="4.54159"
                           yFract="0.51379908"
                           z3="6.83326"
                           zFract="0.82581884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86301"
                           xFract="0.32389799"
                           y3="5.93326"
                           yFract="0.67124146"
                           z3="8.08787"
                           zFract="0.97744201"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40556"
                           xFract="0.49840973"
                           y3="7.43785"
                           yFract="0.84145871"
                           z3="1.17185"
                           zFract="0.14162139"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70573"
                           xFract="0.3061046"
                           y3="6.22019"
                           yFract="0.70370242"
                           z3="3.00903"
                           zFract="0.3636498"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57224"
                           xFract="0.51726657"
                           y3="7.26532"
                           yFract="0.82194005"
                           z3="4.25638"
                           zFract="0.51439559"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70422"
                           xFract="0.30593377"
                           y3="6.00358"
                           yFract="0.6791969"
                           z3="5.52832"
                           zFract="0.66811314"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54915"
                           xFract="0.51465435"
                           y3="7.38603"
                           yFract="0.83559621"
                           z3="6.85807"
                           zFract="0.8288172"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00636"
                           xFract="0.67951141"
                           y3="8.68592"
                           yFract="0.98265534"
                           z3="8.14859"
                           zFract="0.9847802"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23113"
                           xFract="0.81807206"
                           y3="1.40876"
                           yFract="0.15937581"
                           z3="1.36494"
                           zFract="0.16495687"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80359"
                           xFract="0.65657164"
                           y3="8.76752"
                           yFract="0.99188691"
                           z3="2.77887"
                           zFract="0.33583432"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10292"
                           xFract="0.80356741"
                           y3="1.72627"
                           yFract="0.19529635"
                           z3="3.89167"
                           zFract="0.47031935"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15242"
                           xFract="0.69603546"
                           y3="0.01604"
                           yFract="0.00181464"
                           z3="5.32903"
                           zFract="0.64402838"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05371"
                           xFract="0.79800019"
                           y3="1.7392"
                           yFract="0.19675914"
                           z3="6.97299"
                           zFract="0.8427056"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82979"
                           xFract="0.65953569"
                           y3="3.16007"
                           yFract="0.35750498"
                           z3="0.31421"
                           zFract="0.03797317"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.74179"
                           xFract="0.87584404"
                           y3="4.4918"
                           yFract="0.50816623"
                           z3="1.61612"
                           zFract="0.19531268"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.48681"
                           xFract="0.62073369"
                           y3="3.22974"
                           yFract="0.36538689"
                           z3="2.57469"
                           zFract="0.31115858"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48458"
                           xFract="0.84674537"
                           y3="4.36162"
                           yFract="0.49343871"
                           z3="4.00965"
                           zFract="0.48457757"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83649"
                           xFract="0.66029368"
                           y3="3.30426"
                           yFract="0.37381748"
                           z3="5.28807"
                           zFract="0.63907825"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57593"
                           xFract="0.85707997"
                           y3="4.10465"
                           yFract="0.46436719"
                           z3="6.88465"
                           zFract="0.83202946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03446"
                           xFract="0.68269042"
                           y3="5.76296"
                           yFract="0.65197508"
                           z3="8.22543"
                           zFract="0.99406653"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19032"
                           xFract="0.81345515"
                           y3="7.34738"
                           yFract="0.83122366"
                           z3="1.51375"
                           zFract="0.18294098"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80815"
                           xFract="0.65708752"
                           y3="5.94891"
                           yFract="0.67301198"
                           z3="2.76923"
                           zFract="0.33466929"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46164"
                           xFract="0.84415012"
                           y3="6.99224"
                           yFract="0.79104597"
                           z3="4.03425"
                           zFract="0.48755055"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94654"
                           xFract="0.67274385"
                           y3="5.77452"
                           yFract="0.65328289"
                           z3="5.53831"
                           zFract="0.66932046"/>
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                           id="a54"
                           x3="7.65342"
                           xFract="0.86584657"
                           y3="7.24147"
                           yFract="0.81924185"
                           z3="6.89616"
                           zFract="0.83342048"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.403">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.57048"
                           xFract="0.96959538"
                           y3="0.01972"
                           yFract="0.00223096"
                           z3="0.10955"
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                     <atom elementType="Cu"
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                           xFract="0.16562409"
                           y3="1.27792"
                           yFract="0.14457362"
                           z3="1.12211"
                           zFract="0.13561017"/>
                     <atom elementType="Cu"
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                           y3="8.8146"
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                           z3="2.67469"
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                     <atom elementType="Cu"
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                           y3="1.12146"
                           yFract="0.12687299"
                           z3="4.40152"
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                     <atom elementType="Cu"
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                           xFract="0.95153386"
                           y3="0.00609"
                           yFract="0.00068897"
                           z3="5.30051"
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                     <atom elementType="Cu"
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                           xFract="0.11906689"
                           y3="1.39844"
                           yFract="0.15820829"
                           z3="6.93244"
                           zFract="0.83780502"/>
                     <atom elementType="Cu"
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                           x3="8.8064"
                           xFract="0.99628548"
                           y3="2.9662"
                           yFract="0.33557208"
                           z3="0.23297"
                           zFract="0.02815508"/>
                     <atom elementType="Cu"
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                           x3="1.72167"
                           xFract="0.19477594"
                           y3="4.33109"
                           yFract="0.48998479"
                           z3="1.42162"
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                     <atom elementType="Cu"
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                           x3="0.14181"
                           xFract="0.01604325"
                           y3="2.71597"
                           yFract="0.30726307"
                           z3="2.63775"
                           zFract="0.31877956"/>
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                           x3="1.58818"
                           xFract="0.17967395"
                           y3="4.21458"
                           yFract="0.47680379"
                           z3="3.99077"
                           zFract="0.48229586"/>
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                           x3="0.11586"
                           xFract="0.01310747"
                           y3="2.98555"
                           yFract="0.33776119"
                           z3="5.33205"
                           zFract="0.64439335"/>
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                           xFract="0.16658119"
                           y3="4.28892"
                           yFract="0.48521402"
                           z3="7.13539"
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                           y3="5.89712"
                           yFract="0.66715287"
                           z3="0.18742"
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                           xFract="0.16710499"
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                           xFract="0.03554267"
                           y3="5.9808"
                           yFract="0.67661975"
                           z3="2.79404"
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                           yFract="0.87264806"
                           z3="7.09377"
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                           y3="0.11131"
                           yFract="0.01259272"
                           z3="8.20596"
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                           yFract="0.14430097"
                           z3="1.16521"
                           zFract="0.14081893"/>
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                           xFract="0.3612983"
                           y3="8.70305"
                           yFract="0.98459329"
                           z3="2.78911"
                           zFract="0.33707185"/>
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                           xFract="0.51868072"
                           y3="1.49882"
                           yFract="0.16956448"
                           z3="4.29881"
                           zFract="0.51952337"/>
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                           xFract="0.35445042"
                           y3="8.79981"
                           yFract="0.99553994"
                           z3="5.63587"
                           zFract="0.68111086"/>
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                           y3="1.59639"
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                           zFract="0.18296273"/>
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                           xFract="0.34695655"
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                           yFract="0.27809425"
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                           yFract="0.51360336"
                           z3="6.84385"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s8;s8s9;s4s6s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s24s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s44s46s50;s3s46s50s51;s28s30s34s36s46s47s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.404">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57529"
                           xFract="0.97013955"
                           y3="0.01202"
                           yFract="0.00135985"
                           z3="0.11873"
                           zFract="0.01434886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4668"
                           xFract="0.16594199"
                           y3="1.28138"
                           yFract="0.14496506"
                           z3="1.14696"
                           zFract="0.13861337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58759"
                           xFract="0.97153107"
                           y3="8.81726"
                           yFract="0.99751409"
                           z3="2.67396"
                           zFract="0.32315564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56333"
                           xFract="0.17686262"
                           y3="1.1243"
                           yFract="0.12719429"
                           z3="4.41111"
                           zFract="0.53309515"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.40402"
                           xFract="0.95076343"
                           y3="0.00413"
                           yFract="0.00046724"
                           z3="5.29451"
                           zFract="0.63985654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05056"
                           xFract="0.11885193"
                           y3="1.40115"
                           yFract="0.15851488"
                           z3="6.92118"
                           zFract="0.83644422"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80488"
                           xFract="0.99611352"
                           y3="2.97051"
                           yFract="0.33605968"
                           z3="0.22367"
                           zFract="0.02703115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71102"
                           xFract="0.19357108"
                           y3="4.32647"
                           yFract="0.48946212"
                           z3="1.41458"
                           zFract="0.170956"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13738"
                           xFract="0.01554207"
                           y3="2.70909"
                           yFract="0.30648472"
                           z3="2.65334"
                           zFract="0.32066366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58502"
                           xFract="0.17931645"
                           y3="4.19499"
                           yFract="0.47458753"
                           z3="4.00686"
                           zFract="0.48424039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12065"
                           xFract="0.01364937"
                           y3="3.00639"
                           yFract="0.34011886"
                           z3="5.33708"
                           zFract="0.64500124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46222"
                           xFract="0.16542385"
                           y3="4.29064"
                           yFract="0.4854086"
                           z3="7.12719"
                           zFract="0.86134111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12123"
                           xFract="0.01371499"
                           y3="5.90452"
                           yFract="0.66799005"
                           z3="0.1891"
                           zFract="0.02285327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50048"
                           xFract="0.16975228"
                           y3="7.64293"
                           yFract="0.86465981"
                           z3="1.31503"
                           zFract="0.1589251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3139"
                           xFract="0.03551213"
                           y3="5.97522"
                           yFract="0.67598848"
                           z3="2.7945"
                           zFract="0.33772324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35835"
                           xFract="0.15367283"
                           y3="7.75549"
                           yFract="0.87739395"
                           z3="4.33752"
                           zFract="0.52420158"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20045"
                           xFract="0.02267731"
                           y3="5.81771"
                           yFract="0.65816906"
                           z3="5.51289"
                           zFract="0.66624838"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39551"
                           xFract="0.15787681"
                           y3="7.71621"
                           yFract="0.87295013"
                           z3="7.10586"
                           zFract="0.85876332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08965"
                           xFract="0.34953823"
                           y3="0.09716"
                           yFract="0.0109919"
                           z3="8.21596"
                           zFract="0.99292205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63348"
                           xFract="0.52419477"
                           y3="1.28014"
                           yFract="0.14482477"
                           z3="1.1484"
                           zFract="0.13878739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19484"
                           xFract="0.36143858"
                           y3="8.71208"
                           yFract="0.98561487"
                           z3="2.78831"
                           zFract="0.33697517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5899"
                           xFract="0.51926448"
                           y3="1.49861"
                           yFract="0.16954072"
                           z3="4.28913"
                           zFract="0.51835352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12483"
                           xFract="0.35351821"
                           y3="8.8064"
                           yFract="0.99628548"
                           z3="5.63563"
                           zFract="0.68108186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73401"
                           xFract="0.53556793"
                           y3="1.6001"
                           yFract="0.18102248"
                           z3="6.87777"
                           zFract="0.831198"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88997"
                           xFract="0.32694803"
                           y3="2.71606"
                           yFract="0.30727325"
                           z3="0.0223"
                           zFract="0.00269502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.07052"
                           xFract="0.46050599"
                           y3="4.75509"
                           yFract="0.53795275"
                           z3="1.51199"
                           zFract="0.18272828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06605"
                           xFract="0.34686831"
                           y3="2.46204"
                           yFract="0.27853546"
                           z3="2.52716"
                           zFract="0.30541445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17483"
                           xFract="0.47230679"
                           y3="4.53165"
                           yFract="0.51267454"
                           z3="4.23886"
                           zFract="0.51227824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8558"
                           xFract="0.32308231"
                           y3="2.85496"
                           yFract="0.32298728"
                           z3="5.63887"
                           zFract="0.68147342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34906"
                           xFract="0.49201778"
                           y3="4.53726"
                           yFract="0.51330921"
                           z3="6.85487"
                           zFract="0.82843047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8631"
                           xFract="0.32390818"
                           y3="5.94041"
                           yFract="0.67205035"
                           z3="8.05658"
                           zFract="0.97366053"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38288"
                           xFract="0.4958439"
                           y3="7.45037"
                           yFract="0.84287512"
                           z3="1.17641"
                           zFract="0.14217248"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72098"
                           xFract="0.30782986"
                           y3="6.23721"
                           yFract="0.70562793"
                           z3="2.9864"
                           zFract="0.3609149"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55258"
                           xFract="0.5150424"
                           y3="7.23165"
                           yFract="0.81813089"
                           z3="4.23267"
                           zFract="0.51153017"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71671"
                           xFract="0.30734679"
                           y3="5.99008"
                           yFract="0.67766962"
                           z3="5.5464"
                           zFract="0.67029816"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56438"
                           xFract="0.51637735"
                           y3="7.40982"
                           yFract="0.83828762"
                           z3="6.84818"
                           zFract="0.82762196"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00809"
                           xFract="0.67970713"
                           y3="8.69405"
                           yFract="0.9835751"
                           z3="8.12444"
                           zFract="0.9818616"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21564"
                           xFract="0.81631965"
                           y3="1.41429"
                           yFract="0.16000143"
                           z3="1.34269"
                           zFract="0.16226789"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81013"
                           xFract="0.65731152"
                           y3="8.7702"
                           yFract="0.9921901"
                           z3="2.76888"
                           zFract="0.334627"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10878"
                           xFract="0.80423037"
                           y3="1.70461"
                           yFract="0.19284591"
                           z3="3.89407"
                           zFract="0.4706094"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13056"
                           xFract="0.6935624"
                           y3="0.00833"
                           yFract="0.00094239"
                           z3="5.34405"
                           zFract="0.64584359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03742"
                           xFract="0.79615727"
                           y3="1.73913"
                           yFract="0.19675122"
                           z3="6.96561"
                           zFract="0.84181371"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83976"
                           xFract="0.66066362"
                           y3="3.16659"
                           yFract="0.3582426"
                           z3="0.25998"
                           zFract="0.03141932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.7349"
                           xFract="0.87506456"
                           y3="4.4487"
                           yFract="0.50329025"
                           z3="1.63994"
                           zFract="0.1981914"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47534"
                           xFract="0.61943606"
                           y3="3.23988"
                           yFract="0.36653404"
                           z3="2.56898"
                           zFract="0.31046851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48482"
                           xFract="0.84677252"
                           y3="4.34669"
                           yFract="0.49174965"
                           z3="3.99756"
                           zFract="0.48311646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82689"
                           xFract="0.65920761"
                           y3="3.30276"
                           yFract="0.37364778"
                           z3="5.28271"
                           zFract="0.63843048"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58013"
                           xFract="0.85755513"
                           y3="4.11385"
                           yFract="0.465408"
                           z3="6.90516"
                           zFract="0.83450816"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03746"
                           xFract="0.68302981"
                           y3="5.78598"
                           yFract="0.65457938"
                           z3="8.2569"
                           zFract="0.99786977"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16182"
                           xFract="0.81023089"
                           y3="7.33558"
                           yFract="0.8298887"
                           z3="1.52329"
                           zFract="0.18409391"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79107"
                           xFract="0.65515522"
                           y3="5.9469"
                           yFract="0.67278458"
                           z3="2.74132"
                           zFract="0.33129629"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43982"
                           xFract="0.84168158"
                           y3="6.99129"
                           yFract="0.79093849"
                           z3="4.0338"
                           zFract="0.48749616"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93639"
                           xFract="0.67159556"
                           y3="5.7772"
                           yFract="0.65358608"
                           z3="5.53443"
                           zFract="0.66885155"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68843"
                           xFract="0.86980732"
                           y3="7.23138"
                           yFract="0.81810035"
                           z3="6.91118"
                           zFract="0.83523569"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s8;s8s9;s4s6s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s24s40;s24s41;s20s26s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s46s50;s3s46s50s51;s28s30s34s36s46s47s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.405">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57961"
                           xFract="0.97062828"
                           y3="0.00419"
                           yFract="0.00047402"
                           z3="0.12737"
                           zFract="0.01539303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46891"
                           xFract="0.1661807"
                           y3="1.28449"
                           yFract="0.1453169"
                           z3="1.17323"
                           zFract="0.14178817"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58201"
                           xFract="0.9708998"
                           y3="8.82042"
                           yFract="0.99787159"
                           z3="2.67436"
                           zFract="0.32320399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55874"
                           xFract="0.17634334"
                           y3="1.13021"
                           yFract="0.1278629"
                           z3="4.41902"
                           zFract="0.53405109"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.39811"
                           xFract="0.95009482"
                           y3="0.00356"
                           yFract="0.00040275"
                           z3="5.28941"
                           zFract="0.63924019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.04958"
                           xFract="0.11874107"
                           y3="1.40389"
                           yFract="0.15882486"
                           z3="6.90951"
                           zFract="0.83503387"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80375"
                           xFract="0.99598568"
                           y3="2.97369"
                           yFract="0.33641944"
                           z3="0.21398"
                           zFract="0.02586009"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69969"
                           xFract="0.1922893"
                           y3="4.32224"
                           yFract="0.48898358"
                           z3="1.40809"
                           zFract="0.17017167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13364"
                           xFract="0.01511896"
                           y3="2.70165"
                           yFract="0.30564302"
                           z3="2.66986"
                           zFract="0.32266015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58272"
                           xFract="0.17905625"
                           y3="4.17616"
                           yFract="0.47245726"
                           z3="4.02228"
                           zFract="0.48610394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12501"
                           xFract="0.01414263"
                           y3="3.02582"
                           yFract="0.34231701"
                           z3="5.34234"
                           zFract="0.64563693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45167"
                           xFract="0.1642303"
                           y3="4.29228"
                           yFract="0.48559414"
                           z3="7.11788"
                           zFract="0.86021597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11914"
                           xFract="0.01347854"
                           y3="5.91192"
                           yFract="0.66882722"
                           z3="0.19045"
                           zFract="0.02301642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52399"
                           xFract="0.17241201"
                           y3="7.6436"
                           yFract="0.86473561"
                           z3="1.32293"
                           zFract="0.15987984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31378"
                           xFract="0.03549855"
                           y3="5.96985"
                           yFract="0.67538096"
                           z3="2.7948"
                           zFract="0.3377595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36358"
                           xFract="0.15426451"
                           y3="7.74911"
                           yFract="0.87667217"
                           z3="4.3343"
                           zFract="0.52381244"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20847"
                           xFract="0.02358462"
                           y3="5.81408"
                           yFract="0.65775839"
                           z3="5.51963"
                           zFract="0.66706293"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39861"
                           xFract="0.15822752"
                           y3="7.71788"
                           yFract="0.87313906"
                           z3="7.11625"
                           zFract="0.86001898"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09484"
                           xFract="0.35012538"
                           y3="0.08326"
                           yFract="0.00941937"
                           z3="8.22433"
                           zFract="0.99393359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.64454"
                           xFract="0.52544601"
                           y3="1.28543"
                           yFract="0.14542324"
                           z3="1.13273"
                           zFract="0.13689363"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19543"
                           xFract="0.36150533"
                           y3="8.72216"
                           yFract="0.98675524"
                           z3="2.78807"
                           zFract="0.33694616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59403"
                           xFract="0.51973172"
                           y3="1.49855"
                           yFract="0.16953393"
                           z3="4.27897"
                           zFract="0.51712565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11721"
                           xFract="0.35265614"
                           y3="8.81326"
                           yFract="0.99706157"
                           z3="5.63579"
                           zFract="0.68110119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75211"
                           xFract="0.53761562"
                           y3="1.60375"
                           yFract="0.18143542"
                           z3="6.87433"
                           zFract="0.83078226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90093"
                           xFract="0.32818796"
                           y3="2.70686"
                           yFract="0.30623244"
                           z3="0.03187"
                           zFract="0.00385158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.06809"
                           xFract="0.46023108"
                           y3="4.76641"
                           yFract="0.53923341"
                           z3="1.50929"
                           zFract="0.18240197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06481"
                           xFract="0.34672803"
                           y3="2.46684"
                           yFract="0.2790785"
                           z3="2.52763"
                           zFract="0.30547125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17822"
                           xFract="0.47269031"
                           y3="4.54054"
                           yFract="0.51368029"
                           z3="4.24253"
                           zFract="0.51272177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86019"
                           xFract="0.32357896"
                           y3="2.85319"
                           yFract="0.32278704"
                           z3="5.63082"
                           zFract="0.68050056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34535"
                           xFract="0.49159806"
                           y3="4.5338"
                           yFract="0.51291778"
                           z3="6.86623"
                           zFract="0.82980336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8628"
                           xFract="0.32387424"
                           y3="5.94579"
                           yFract="0.672659"
                           z3="8.04235"
                           zFract="0.97194079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37244"
                           xFract="0.4946628"
                           y3="7.4539"
                           yFract="0.84327448"
                           z3="1.17928"
                           zFract="0.14251933"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72931"
                           xFract="0.30877225"
                           y3="6.24494"
                           yFract="0.70650244"
                           z3="2.97425"
                           zFract="0.35944654"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54189"
                           xFract="0.51383301"
                           y3="7.21597"
                           yFract="0.81635698"
                           z3="4.22202"
                           zFract="0.51024308"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72285"
                           xFract="0.30804142"
                           y3="5.98385"
                           yFract="0.67696481"
                           z3="5.55586"
                           zFract="0.67144143"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57178"
                           xFract="0.51721453"
                           y3="7.41957"
                           yFract="0.83939066"
                           z3="6.84296"
                           zFract="0.82699111"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01017"
                           xFract="0.67994244"
                           y3="8.69789"
                           yFract="0.98400953"
                           z3="8.11202"
                           zFract="0.98036061"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20666"
                           xFract="0.81530373"
                           y3="1.41907"
                           yFract="0.1605422"
                           z3="1.33253"
                           zFract="0.16104003"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81335"
                           xFract="0.6576758"
                           y3="8.77149"
                           yFract="0.99233604"
                           z3="2.7650"
                           zFract="0.33415809"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11249"
                           xFract="0.80465009"
                           y3="1.69453"
                           yFract="0.19170554"
                           z3="3.89546"
                           zFract="0.47077738"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.11777"
                           xFract="0.69211544"
                           y3="0.00307"
                           yFract="0.00034732"
                           z3="5.35305"
                           zFract="0.64693126"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03252"
                           xFract="0.79560292"
                           y3="1.73848"
                           yFract="0.19667769"
                           z3="6.96106"
                           zFract="0.84126383"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84472"
                           xFract="0.66122475"
                           y3="3.17164"
                           yFract="0.35881392"
                           z3="0.23146"
                           zFract="0.0279726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.72822"
                           xFract="0.87430884"
                           y3="4.42826"
                           yFract="0.50097783"
                           z3="1.65093"
                           zFract="0.19951957"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47169"
                           xFract="0.61902313"
                           y3="3.24385"
                           yFract="0.36698318"
                           z3="2.56848"
                           zFract="0.31040809"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48525"
                           xFract="0.84682116"
                           y3="4.34051"
                           yFract="0.4910505"
                           z3="3.99151"
                           zFract="0.4823853"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82264"
                           xFract="0.6587268"
                           y3="3.30043"
                           yFract="0.37338419"
                           z3="5.28193"
                           zFract="0.63833621"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58093"
                           xFract="0.85764563"
                           y3="4.12159"
                           yFract="0.46628364"
                           z3="6.91504"
                           zFract="0.83570218"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03882"
                           xFract="0.68318367"
                           y3="5.79694"
                           yFract="0.65581931"
                           z3="8.27256"
                           zFract="0.99976232"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.14963"
                           xFract="0.80885181"
                           y3="7.32844"
                           yFract="0.82908094"
                           z3="1.52595"
                           zFract="0.18441538"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78188"
                           xFract="0.65411554"
                           y3="5.9431"
                           yFract="0.67235468"
                           z3="2.72697"
                           zFract="0.32956205"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42863"
                           xFract="0.84041563"
                           y3="6.9924"
                           yFract="0.79106407"
                           z3="4.03472"
                           zFract="0.48760735"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93294"
                           xFract="0.67120526"
                           y3="5.77851"
                           yFract="0.65373429"
                           z3="5.53322"
                           zFract="0.66870532"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.70349"
                           xFract="0.87151109"
                           y3="7.22566"
                           yFract="0.81745323"
                           z3="6.91807"
                           zFract="0.83606837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s8;s8s9;s4s6s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21;s8s10s14s15s16s21s26s28;s21s23s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s1s7s20;s21s32s34;s5s22s38;s5s22s24s40;s24s41;s20s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s30s36s48;s3s39;s26s28s32s34s46s50;s3s46s50s51;s28s30s34s36s46s47s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.406">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58351"
                           xFract="0.97106949"
                           y3="8.83556"
                           yFract="0.99958441"
                           z3="0.13558"
                           zFract="0.01638523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47031"
                           xFract="0.16633908"
                           y3="1.28719"
                           yFract="0.14562236"
                           z3="1.20065"
                           zFract="0.14510196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57747"
                           xFract="0.97038618"
                           y3="8.82398"
                           yFract="0.99827434"
                           z3="2.6758"
                           zFract="0.32337801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55363"
                           xFract="0.17576524"
                           y3="1.13903"
                           yFract="0.12886072"
                           z3="4.42519"
                           zFract="0.53479675"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.3931"
                           xFract="0.94952803"
                           y3="0.00428"
                           yFract="0.0004842"
                           z3="5.28519"
                           zFract="0.63873019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.04948"
                           xFract="0.11872975"
                           y3="1.40662"
                           yFract="0.15913371"
                           z3="6.89763"
                           zFract="0.83359813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80308"
                           xFract="0.99590988"
                           y3="2.9756"
                           yFract="0.33663552"
                           z3="0.20407"
                           zFract="0.02466244"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68779"
                           xFract="0.19094303"
                           y3="4.31841"
                           yFract="0.48855028"
                           z3="1.40215"
                           zFract="0.1694538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13062"
                           xFract="0.0147773"
                           y3="2.69368"
                           yFract="0.30474136"
                           z3="2.68714"
                           zFract="0.32474848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58144"
                           xFract="0.17891144"
                           y3="4.15839"
                           yFract="0.4704469"
                           z3="4.03675"
                           zFract="0.48785268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12877"
                           xFract="0.01456801"
                           y3="3.04369"
                           yFract="0.34433868"
                           z3="5.34797"
                           zFract="0.64631733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4410"
                           xFract="0.16302319"
                           y3="4.29381"
                           yFract="0.48576723"
                           z3="7.10759"
                           zFract="0.8589724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11723"
                           xFract="0.01326246"
                           y3="5.91921"
                           yFract="0.66965196"
                           z3="0.19163"
                           zFract="0.02315903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54738"
                           xFract="0.17505817"
                           y3="7.64349"
                           yFract="0.86472317"
                           z3="1.33122"
                           zFract="0.16088171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3138"
                           xFract="0.03550082"
                           y3="5.96466"
                           yFract="0.6747938"
                           z3="2.79499"
                           zFract="0.33778246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36892"
                           xFract="0.15486863"
                           y3="7.74027"
                           yFract="0.87567208"
                           z3="4.33046"
                           zFract="0.52334836"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21654"
                           xFract="0.0244976"
                           y3="5.80994"
                           yFract="0.65729002"
                           z3="5.52622"
                           zFract="0.66785935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40122"
                           xFract="0.15852279"
                           y3="7.71857"
                           yFract="0.87321712"
                           z3="7.12489"
                           zFract="0.86106315"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09966"
                           xFract="0.35067068"
                           y3="0.06987"
                           yFract="0.00790453"
                           z3="8.23102"
                           zFract="0.99474209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65573"
                           xFract="0.52671196"
                           y3="1.29139"
                           yFract="0.14609751"
                           z3="1.1183"
                           zFract="0.13514972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19543"
                           xFract="0.36150533"
                           y3="8.73333"
                           yFract="0.98801893"
                           z3="2.78847"
                           zFract="0.3369945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59713"
                           xFract="0.52008243"
                           y3="1.49862"
                           yFract="0.16954185"
                           z3="4.26834"
                           zFract="0.51584099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11029"
                           xFract="0.35187327"
                           y3="8.82034"
                           yFract="0.99786254"
                           z3="5.6364"
                           zFract="0.68117491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76825"
                           xFract="0.53944157"
                           y3="1.60732"
                           yFract="0.1818393"
                           z3="6.87048"
                           zFract="0.83031698"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91303"
                           xFract="0.32955686"
                           y3="2.69841"
                           yFract="0.30527647"
                           z3="0.0403"
                           zFract="0.00487037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.06573"
                           xFract="0.45996409"
                           y3="4.77747"
                           yFract="0.54048465"
                           z3="1.50576"
                           zFract="0.18197536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06324"
                           xFract="0.34655041"
                           y3="2.47253"
                           yFract="0.27972222"
                           z3="2.52934"
                           zFract="0.30567791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18068"
                           xFract="0.47296861"
                           y3="4.54965"
                           yFract="0.51471092"
                           z3="4.24511"
                           zFract="0.51303357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86491"
                           xFract="0.32411294"
                           y3="2.85109"
                           yFract="0.32254946"
                           z3="5.62313"
                           zFract="0.6795712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34158"
                           xFract="0.49117155"
                           y3="4.52945"
                           yFract="0.51242565"
                           z3="6.87789"
                           zFract="0.8312125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86223"
                           xFract="0.32380975"
                           y3="5.9523"
                           yFract="0.67339549"
                           z3="8.02921"
                           zFract="0.97035278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3628"
                           xFract="0.49357221"
                           y3="7.45554"
                           yFract="0.84346001"
                           z3="1.18258"
                           zFract="0.14291814"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73791"
                           xFract="0.30974518"
                           y3="6.25192"
                           yFract="0.7072921"
                           z3="2.96165"
                           zFract="0.3579238"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53074"
                           xFract="0.51257159"
                           y3="7.20126"
                           yFract="0.81469281"
                           z3="4.21226"
                           zFract="0.50906356"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72888"
                           xFract="0.3087236"
                           y3="5.97801"
                           yFract="0.67630412"
                           z3="5.56544"
                           zFract="0.6725992"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57892"
                           xFract="0.51802229"
                           y3="7.42781"
                           yFract="0.84032286"
                           z3="6.8375"
                           zFract="0.82633125"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01316"
                           xFract="0.68028071"
                           y3="8.70142"
                           yFract="0.98440889"
                           z3="8.09952"
                           zFract="0.97884995"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19702"
                           xFract="0.81421313"
                           y3="1.42517"
                           yFract="0.16123231"
                           z3="1.32306"
                           zFract="0.15989555"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81645"
                           xFract="0.65802651"
                           y3="8.77275"
                           yFract="0.99247859"
                           z3="2.7619"
                           zFract="0.33378344"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11662"
                           xFract="0.80511732"
                           y3="1.68499"
                           yFract="0.19062626"
                           z3="3.89703"
                           zFract="0.47096712"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10385"
                           xFract="0.69054064"
                           y3="8.83608"
                           yFract="0.99964324"
                           z3="5.36289"
                           zFract="0.64812046"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03015"
                           xFract="0.7953348"
                           y3="1.73747"
                           yFract="0.19656342"
                           z3="6.95585"
                           zFract="0.84063419"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84955"
                           xFract="0.66177118"
                           y3="3.17797"
                           yFract="0.35953004"
                           z3="0.20243"
                           zFract="0.02446424"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.71951"
                           xFract="0.87332346"
                           y3="4.40869"
                           yFract="0.49876384"
                           z3="1.66107"
                           zFract="0.20074502"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46942"
                           xFract="0.61876632"
                           y3="3.24707"
                           yFract="0.36734746"
                           z3="2.56927"
                           zFract="0.31050356"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48579"
                           xFract="0.84688226"
                           y3="4.33523"
                           yFract="0.49045316"
                           z3="3.98565"
                           zFract="0.4816771"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81882"
                           xFract="0.65829464"
                           y3="3.29713"
                           yFract="0.37301085"
                           z3="5.28241"
                           zFract="0.63839422"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58079"
                           xFract="0.85762979"
                           y3="4.13145"
                           yFract="0.46739912"
                           z3="6.92453"
                           zFract="0.83684908"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04003"
                           xFract="0.68332056"
                           y3="5.80745"
                           yFract="0.65700833"
                           z3="0.01349"
                           zFract="0.0016303"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.13901"
                           xFract="0.80765035"
                           y3="7.32068"
                           yFract="0.82820303"
                           z3="1.52718"
                           zFract="0.18456403"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77238"
                           xFract="0.65304079"
                           y3="5.93741"
                           yFract="0.67171096"
                           z3="2.71253"
                           zFract="0.32781694"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41733"
                           xFract="0.83913724"
                           y3="6.99445"
                           yFract="0.79129599"
                           z3="4.03633"
                           zFract="0.48780192"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93059"
                           xFract="0.6709394"
                           y3="5.77976"
                           yFract="0.6538757"
                           z3="5.53258"
                           zFract="0.66862797"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.7168"
                           xFract="0.87301687"
                           y3="7.21957"
                           yFract="0.81676426"
                           z3="6.92443"
                           zFract="0.83683699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s8;s8s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21;s10s14s15s16s21s26s28;s21s23s28s33;s10s12s16s17s18s28s30s31s33s34;s23s31s34s35;s36;s7s20;s21s32s34;s5s22s38;s34s36s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43;s40s44;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s3s39s49;s26s28s32s34s44s46s50;s3s41s46s50s51;s28s30s34s36s46s47s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.407">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58706"
                           xFract="0.97147111"
                           y3="8.82777"
                           yFract="0.99870311"
                           z3="0.14342"
                           zFract="0.01733271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47099"
                           xFract="0.16641601"
                           y3="1.28944"
                           yFract="0.1458769"
                           z3="1.22895"
                           zFract="0.14852209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57393"
                           xFract="0.96998569"
                           y3="8.82785"
                           yFract="0.99871216"
                           z3="2.67821"
                           zFract="0.32366927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54795"
                           xFract="0.17512265"
                           y3="1.15054"
                           yFract="0.13016287"
                           z3="4.42956"
                           zFract="0.53532488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38898"
                           xFract="0.94906193"
                           y3="0.00619"
                           yFract="0.00070029"
                           z3="5.28185"
                           zFract="0.63832654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05024"
                           xFract="0.11881573"
                           y3="1.40928"
                           yFract="0.15943464"
                           z3="6.8857"
                           zFract="0.83215636"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80292"
                           xFract="0.99589178"
                           y3="2.97611"
                           yFract="0.33669322"
                           z3="0.19409"
                           zFract="0.02345633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6754"
                           xFract="0.18954132"
                           y3="4.31495"
                           yFract="0.48815884"
                           z3="1.39679"
                           zFract="0.16880603"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12831"
                           xFract="0.01451596"
                           y3="2.68519"
                           yFract="0.30378087"
                           z3="2.70507"
                           zFract="0.32691538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58134"
                           xFract="0.17890013"
                           y3="4.1419"
                           yFract="0.46858135"
                           z3="4.05005"
                           zFract="0.48946002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13171"
                           xFract="0.01490061"
                           y3="3.05989"
                           yFract="0.34617142"
                           z3="5.35409"
                           zFract="0.64705695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43036"
                           xFract="0.16181946"
                           y3="4.29516"
                           yFract="0.48591996"
                           z3="7.09648"
                           zFract="0.85762972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1155"
                           xFract="0.01306674"
                           y3="5.92629"
                           yFract="0.67045293"
                           z3="0.19282"
                           zFract="0.02330284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57046"
                           xFract="0.17766925"
                           y3="7.64261"
                           yFract="0.86462361"
                           z3="1.33984"
                           zFract="0.16192346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31392"
                           xFract="0.03551439"
                           y3="5.95965"
                           yFract="0.67422701"
                           z3="2.79508"
                           zFract="0.33779334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37433"
                           xFract="0.15548068"
                           y3="7.72919"
                           yFract="0.87441858"
                           z3="4.32607"
                           zFract="0.52281782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22457"
                           xFract="0.02540605"
                           y3="5.80535"
                           yFract="0.65677075"
                           z3="5.53256"
                           zFract="0.66862556"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40332"
                           xFract="0.15876037"
                           y3="7.71833"
                           yFract="0.87318997"
                           z3="7.13173"
                           zFract="0.86188978"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10402"
                           xFract="0.35116393"
                           y3="0.05725"
                           yFract="0.00647681"
                           z3="8.23597"
                           zFract="0.99534032"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66699"
                           xFract="0.52798583"
                           y3="1.29803"
                           yFract="0.14684871"
                           z3="1.10519"
                           zFract="0.13356534"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1949"
                           xFract="0.36144537"
                           y3="8.74561"
                           yFract="0.98940819"
                           z3="2.78954"
                           zFract="0.33712381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59924"
                           xFract="0.52032113"
                           y3="1.4988"
                           yFract="0.16956221"
                           z3="4.25731"
                           zFract="0.51450798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10414"
                           xFract="0.35117751"
                           y3="8.82762"
                           yFract="0.99868614"
                           z3="5.63748"
                           zFract="0.68130544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78213"
                           xFract="0.54101184"
                           y3="1.61077"
                           yFract="0.1822296"
                           z3="6.86616"
                           zFract="0.8297949"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92608"
                           xFract="0.33103323"
                           y3="2.69077"
                           yFract="0.30441214"
                           z3="0.04751"
                           zFract="0.00574172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.06336"
                           xFract="0.45969597"
                           y3="4.78815"
                           yFract="0.5416929"
                           z3="1.50133"
                           zFract="0.18143999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06141"
                           xFract="0.34634338"
                           y3="2.47915"
                           yFract="0.28047115"
                           z3="2.53228"
                           zFract="0.30603321"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18223"
                           xFract="0.47314397"
                           y3="4.55893"
                           yFract="0.51576078"
                           z3="4.24658"
                           zFract="0.51321123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87005"
                           xFract="0.32469444"
                           y3="2.84863"
                           yFract="0.32227116"
                           z3="5.61588"
                           zFract="0.67869501"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33784"
                           xFract="0.49074843"
                           y3="4.52424"
                           yFract="0.51183624"
                           z3="6.88977"
                           zFract="0.83264823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86138"
                           xFract="0.32371359"
                           y3="5.95987"
                           yFract="0.6742519"
                           z3="8.01726"
                           zFract="0.96890859"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3541"
                           xFract="0.49258796"
                           y3="7.45527"
                           yFract="0.84342947"
                           z3="1.18632"
                           zFract="0.14337013"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74662"
                           xFract="0.31073056"
                           y3="6.25803"
                           yFract="0.70798333"
                           z3="2.94869"
                           zFract="0.35635754"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51922"
                           xFract="0.51126831"
                           y3="7.18764"
                           yFract="0.81315195"
                           z3="4.20345"
                           zFract="0.50799885"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73475"
                           xFract="0.30938769"
                           y3="5.97258"
                           yFract="0.67568981"
                           z3="5.57504"
                           zFract="0.67375938"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5857"
                           xFract="0.51878933"
                           y3="7.43449"
                           yFract="0.84107858"
                           z3="6.83178"
                           zFract="0.82563997"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01709"
                           xFract="0.68072531"
                           y3="8.70452"
                           yFract="0.98475959"
                           z3="8.08705"
                           zFract="0.97734291"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18684"
                           xFract="0.81306145"
                           y3="1.43256"
                           yFract="0.16206835"
                           z3="1.31427"
                           zFract="0.15883325"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81936"
                           xFract="0.65835573"
                           y3="8.77397"
                           yFract="0.99261661"
                           z3="2.75959"
                           zFract="0.33350427"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12105"
                           xFract="0.8056185"
                           y3="1.67604"
                           yFract="0.18961373"
                           z3="3.89882"
                           zFract="0.47118345"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.08892"
                           xFract="0.68885158"
                           y3="8.82892"
                           yFract="0.99883321"
                           z3="5.37347"
                           zFract="0.64939908"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03055"
                           xFract="0.79538005"
                           y3="1.73613"
                           yFract="0.19641183"
                           z3="6.94994"
                           zFract="0.83991995"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85421"
                           xFract="0.66229838"
                           y3="3.1856"
                           yFract="0.36039324"
                           z3="0.17318"
                           zFract="0.02092929"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.70888"
                           xFract="0.87212087"
                           y3="4.39005"
                           yFract="0.49665505"
                           z3="1.67022"
                           zFract="0.20185082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.4685"
                           xFract="0.61866224"
                           y3="3.24957"
                           yFract="0.36763029"
                           z3="2.57115"
                           zFract="0.31073076"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48636"
                           xFract="0.84694674"
                           y3="4.3309"
                           yFract="0.4899633"
                           z3="3.98009"
                           zFract="0.48100516"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8155"
                           xFract="0.65791904"
                           y3="3.29294"
                           yFract="0.37253683"
                           z3="5.28409"
                           zFract="0.63859725"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57965"
                           xFract="0.85750082"
                           y3="4.14346"
                           yFract="0.46875784"
                           z3="6.93355"
                           zFract="0.83793917"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04101"
                           xFract="0.68343143"
                           y3="5.81745"
                           yFract="0.65813965"
                           z3="0.02862"
                           zFract="0.00345881"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1301"
                           xFract="0.80664234"
                           y3="7.31249"
                           yFract="0.82727648"
                           z3="1.52704"
                           zFract="0.18454711"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76263"
                           xFract="0.65193775"
                           y3="5.92986"
                           yFract="0.67085681"
                           z3="2.69813"
                           zFract="0.32607666"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40597"
                           xFract="0.83785206"
                           y3="6.99732"
                           yFract="0.79162068"
                           z3="4.03858"
                           zFract="0.48807384"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92931"
                           xFract="0.67079459"
                           y3="5.7809"
                           yFract="0.65400467"
                           z3="5.53257"
                           zFract="0.66862676"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.72831"
                           xFract="0.87431902"
                           y3="7.21318"
                           yFract="0.81604135"
                           z3="6.93017"
                           zFract="0.83753069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s8;s8s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21;s10s14s15s16s21s26s28s32;s21s23s28s33;s10s12s16s17s28s30s31s33s34;s23s31s34s35;s36;s7s20;s21s32s34;s5s22s38;s34s36s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s40s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s3s39s49;s26s28s32s34s44s46s49s50;s3s41s46s50s51;s28s30s34s36s46s47s52;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.408">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59032"
                           xFract="0.97183992"
                           y3="8.82014"
                           yFract="0.99783991"
                           z3="0.15097"
                           zFract="0.01824515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47099"
                           xFract="0.16641601"
                           y3="1.2912"
                           yFract="0.14607601"
                           z3="1.2579"
                           zFract="0.15202078"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57134"
                           xFract="0.96969268"
                           y3="8.83196"
                           yFract="0.99917713"
                           z3="2.68153"
                           zFract="0.3240705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54166"
                           xFract="0.17441105"
                           y3="1.16449"
                           yFract="0.13174106"
                           z3="4.43211"
                           zFract="0.53563305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38573"
                           xFract="0.94869425"
                           y3="0.00917"
                           yFract="0.00103742"
                           z3="5.27938"
                           zFract="0.63802804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05183"
                           xFract="0.11899561"
                           y3="1.4118"
                           yFract="0.15971973"
                           z3="6.8739"
                           zFract="0.8307303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8033"
                           xFract="0.99593477"
                           y3="2.97515"
                           yFract="0.33658461"
                           z3="0.1842"
                           zFract="0.02226109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66262"
                           xFract="0.18809549"
                           y3="4.31184"
                           yFract="0.487807"
                           z3="1.39197"
                           zFract="0.16822352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1267"
                           xFract="0.01433382"
                           y3="2.67622"
                           yFract="0.30276607"
                           z3="2.72351"
                           zFract="0.3291439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58254"
                           xFract="0.17903589"
                           y3="4.12693"
                           yFract="0.46688777"
                           z3="4.06194"
                           zFract="0.49089696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13363"
                           xFract="0.01511783"
                           y3="3.07432"
                           yFract="0.34780391"
                           z3="5.36084"
                           zFract="0.64787271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41995"
                           xFract="0.16064176"
                           y3="4.29634"
                           yFract="0.48605346"
                           z3="7.08471"
                           zFract="0.85620728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1140"
                           xFract="0.01289705"
                           y3="5.93308"
                           yFract="0.6712211"
                           z3="0.19417"
                           zFract="0.02346599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59303"
                           xFract="0.18022264"
                           y3="7.64097"
                           yFract="0.86443808"
                           z3="1.34874"
                           zFract="0.16299905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31412"
                           xFract="0.03553702"
                           y3="5.95482"
                           yFract="0.67368059"
                           z3="2.79511"
                           zFract="0.33779697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37975"
                           xFract="0.15609385"
                           y3="7.71617"
                           yFract="0.8729456"
                           z3="4.32117"
                           zFract="0.52222564"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23251"
                           xFract="0.02630432"
                           y3="5.8004"
                           yFract="0.65621074"
                           z3="5.53854"
                           zFract="0.66934826"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4049"
                           xFract="0.15893912"
                           y3="7.7172"
                           yFract="0.87306213"
                           z3="7.13672"
                           zFract="0.86249284"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10787"
                           xFract="0.35159949"
                           y3="0.04566"
                           yFract="0.00516561"
                           z3="8.23918"
                           zFract="0.99572825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.67824"
                           xFract="0.52925856"
                           y3="1.30531"
                           yFract="0.14767231"
                           z3="1.09348"
                           zFract="0.13215016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19389"
                           xFract="0.3613311"
                           y3="8.75902"
                           yFract="0.99092529"
                           z3="2.79133"
                           zFract="0.33734014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60036"
                           xFract="0.52044784"
                           y3="1.4991"
                           yFract="0.16959615"
                           z3="4.24591"
                           zFract="0.51313026"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09877"
                           xFract="0.35056999"
                           y3="8.83508"
                           yFract="0.99953011"
                           z3="5.63901"
                           zFract="0.68149034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.79355"
                           xFract="0.54230381"
                           y3="1.61407"
                           yFract="0.18260294"
                           z3="6.86132"
                           zFract="0.82920997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93993"
                           xFract="0.33260011"
                           y3="2.68396"
                           yFract="0.30364171"
                           z3="0.0535"
                           zFract="0.00646563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.06088"
                           xFract="0.4594154"
                           y3="4.79831"
                           yFract="0.54284232"
                           z3="1.49592"
                           zFract="0.18078617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05944"
                           xFract="0.34612051"
                           y3="2.48671"
                           yFract="0.28132643"
                           z3="2.53645"
                           zFract="0.30653717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18287"
                           xFract="0.47321637"
                           y3="4.56832"
                           yFract="0.51682309"
                           z3="4.24695"
                           zFract="0.51325594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87567"
                           xFract="0.32533024"
                           y3="2.84582"
                           yFract="0.32195326"
                           z3="5.60918"
                           zFract="0.6778853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33416"
                           xFract="0.49033211"
                           y3="4.51819"
                           yFract="0.51115179"
                           z3="6.90183"
                           zFract="0.83410572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86021"
                           xFract="0.32358122"
                           y3="5.96842"
                           yFract="0.67521918"
                           z3="8.00657"
                           zFract="0.96761668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34647"
                           xFract="0.49172476"
                           y3="7.45309"
                           yFract="0.84318284"
                           z3="1.19053"
                           zFract="0.14387892"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75533"
                           xFract="0.31171594"
                           y3="6.26312"
                           yFract="0.70855918"
                           z3="2.93544"
                           zFract="0.35475624"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50744"
                           xFract="0.50993562"
                           y3="7.17521"
                           yFract="0.81174572"
                           z3="4.19564"
                           zFract="0.50705498"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74045"
                           xFract="0.31003254"
                           y3="5.96759"
                           yFract="0.67512528"
                           z3="5.58453"
                           zFract="0.67490628"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59203"
                           xFract="0.51950545"
                           y3="7.43955"
                           yFract="0.84165103"
                           z3="6.82578"
                           zFract="0.82491486"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02202"
                           xFract="0.68128305"
                           y3="8.70711"
                           yFract="0.98505261"
                           z3="8.07472"
                           zFract="0.9758528"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17627"
                           xFract="0.81186564"
                           y3="1.44121"
                           yFract="0.16304694"
                           z3="1.3062"
                           zFract="0.15785797"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82203"
                           xFract="0.65865779"
                           y3="8.77514"
                           yFract="0.99274898"
                           z3="2.75807"
                           zFract="0.33332058"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1257"
                           xFract="0.80614456"
                           y3="1.66767"
                           yFract="0.18866681"
                           z3="3.9009"
                           zFract="0.47143482"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0731"
                           xFract="0.68706184"
                           y3="8.82083"
                           yFract="0.99791798"
                           z3="5.38465"
                           zFract="0.65075021"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03393"
                           xFract="0.79576244"
                           y3="1.73449"
                           yFract="0.19622629"
                           z3="6.94327"
                           zFract="0.83911386"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85862"
                           xFract="0.66279729"
                           y3="3.19456"
                           yFract="0.3614069"
                           z3="0.14399"
                           zFract="0.0174016"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69646"
                           xFract="0.87071577"
                           y3="4.37237"
                           yFract="0.49465488"
                           z3="1.6782"
                           zFract="0.20281523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.4689"
                           xFract="0.61870749"
                           y3="3.25138"
                           yFract="0.36783506"
                           z3="2.57395"
                           zFract="0.31106915"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48689"
                           xFract="0.8470067"
                           y3="4.32753"
                           yFract="0.48958204"
                           z3="3.97501"
                           zFract="0.48039122"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81268"
                           xFract="0.65760001"
                           y3="3.28795"
                           yFract="0.3719723"
                           z3="5.28693"
                           zFract="0.63894047"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57752"
                           xFract="0.85725985"
                           y3="4.15764"
                           yFract="0.47036205"
                           z3="6.9420"
                           zFract="0.83896037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0417"
                           xFract="0.68350949"
                           y3="5.82684"
                           yFract="0.65920195"
                           z3="0.04329"
                           zFract="0.00523172"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12303"
                           xFract="0.8058425"
                           y3="7.30406"
                           yFract="0.82632278"
                           z3="1.52558"
                           zFract="0.18437067"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.75275"
                           xFract="0.65082001"
                           y3="5.9205"
                           yFract="0.6697979"
                           z3="2.68394"
                           zFract="0.32436176"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3946"
                           xFract="0.83656575"
                           y3="7.00095"
                           yFract="0.79203135"
                           z3="4.04138"
                           zFract="0.48841223"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92907"
                           xFract="0.67076744"
                           y3="5.7819"
                           yFract="0.6541178"
                           z3="5.53322"
                           zFract="0.66870532"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.73794"
                           xFract="0.87540848"
                           y3="7.20655"
                           yFract="0.81529128"
                           z3="6.9352"
                           zFract="0.83813858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s16s18;s19s22;s2s8s20;s8;s2s8s10s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21s26;s10s14s15s16s21s26s28s32;s21s23s28s33;s10s12s16s17s28s30s31s33s34;s23s31s34s35;s36;s7s20;s21s32s34;s5s22s38;s34s36s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s40s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s3s39s49;s26s28s32s34s44s45s46s49s50;s3s41s46s50s51;s28s30s34s36s46s47s52;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.409">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59336"
                           xFract="0.97218384"
                           y3="8.81276"
                           yFract="0.997005"
                           z3="0.15833"
                           zFract="0.01913463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47034"
                           xFract="0.16634248"
                           y3="1.29243"
                           yFract="0.14621517"
                           z3="1.28727"
                           zFract="0.15557023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56966"
                           xFract="0.96950262"
                           y3="8.83623"
                           yFract="0.99966021"
                           z3="2.68568"
                           zFract="0.32457204"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53474"
                           xFract="0.17362818"
                           y3="1.18056"
                           yFract="0.13355909"
                           z3="4.43278"
                           zFract="0.53571403"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38333"
                           xFract="0.94842273"
                           y3="0.01311"
                           yFract="0.00148316"
                           z3="5.27777"
                           zFract="0.63783346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05424"
                           xFract="0.11926826"
                           y3="1.41412"
                           yFract="0.1599822"
                           z3="6.86236"
                           zFract="0.82933565"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80423"
                           xFract="0.99603998"
                           y3="2.97264"
                           yFract="0.33630065"
                           z3="0.17449"
                           zFract="0.02108761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64951"
                           xFract="0.18661233"
                           y3="4.30907"
                           yFract="0.48749363"
                           z3="1.3877"
                           zFract="0.16770748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12577"
                           xFract="0.01422861"
                           y3="2.66687"
                           yFract="0.30170829"
                           z3="2.74231"
                           zFract="0.33141594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58517"
                           xFract="0.17933342"
                           y3="4.11364"
                           yFract="0.46538424"
                           z3="4.07223"
                           zFract="0.49214054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13431"
                           xFract="0.01519476"
                           y3="3.08687"
                           yFract="0.34922372"
                           z3="5.36831"
                           zFract="0.64877548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40994"
                           xFract="0.15950931"
                           y3="4.29731"
                           yFract="0.48616319"
                           z3="7.07244"
                           zFract="0.85472442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11276"
                           xFract="0.01275676"
                           y3="5.93948"
                           yFract="0.67194514"
                           z3="0.19583"
                           zFract="0.02366661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6149"
                           xFract="0.18269684"
                           y3="7.63859"
                           yFract="0.86416882"
                           z3="1.35783"
                           zFract="0.1640976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31436"
                           xFract="0.03556417"
                           y3="5.95014"
                           yFract="0.67315113"
                           z3="2.79509"
                           zFract="0.33779455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38516"
                           xFract="0.1567059"
                           y3="7.7015"
                           yFract="0.87128595"
                           z3="4.31583"
                           zFract="0.52158029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24028"
                           xFract="0.02718335"
                           y3="5.79515"
                           yFract="0.6556168"
                           z3="5.54406"
                           zFract="0.67001536"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40591"
                           xFract="0.15905338"
                           y3="7.71525"
                           yFract="0.87284152"
                           z3="7.13984"
                           zFract="0.8628699"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1112"
                           xFract="0.35197622"
                           y3="0.0353"
                           yFract="0.00399356"
                           z3="8.24062"
                           zFract="0.99590228"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.68941"
                           xFract="0.53052224"
                           y3="1.31322"
                           yFract="0.14856718"
                           z3="1.08321"
                           zFract="0.130909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19247"
                           xFract="0.36117046"
                           y3="8.77357"
                           yFract="0.99257136"
                           z3="2.79387"
                           zFract="0.33764711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60054"
                           xFract="0.52046821"
                           y3="1.49947"
                           yFract="0.16963801"
                           z3="4.23419"
                           zFract="0.51171386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09419"
                           xFract="0.35005185"
                           y3="0.00347"
                           yFract="0.00039257"
                           z3="5.64098"
                           zFract="0.68172842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.80233"
                           xFract="0.54329711"
                           y3="1.6172"
                           yFract="0.18295704"
                           z3="6.85594"
                           zFract="0.82855978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95439"
                           xFract="0.33423599"
                           y3="2.67798"
                           yFract="0.30296518"
                           z3="0.05824"
                           zFract="0.00703847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05822"
                           xFract="0.45911447"
                           y3="4.8078"
                           yFract="0.54391594"
                           z3="1.48946"
                           zFract="0.18000546"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05742"
                           xFract="0.34589198"
                           y3="2.49526"
                           yFract="0.28229371"
                           z3="2.54184"
                           zFract="0.30718857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18266"
                           xFract="0.47319261"
                           y3="4.57773"
                           yFract="0.51788767"
                           z3="4.24622"
                           zFract="0.51316772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88188"
                           xFract="0.32603279"
                           y3="2.84265"
                           yFract="0.32159463"
                           z3="5.60312"
                           zFract="0.67715293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33059"
                           xFract="0.48992823"
                           y3="4.51132"
                           yFract="0.51037457"
                           z3="6.91398"
                           zFract="0.83557408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8587"
                           xFract="0.3234104"
                           y3="5.97788"
                           yFract="0.67628941"
                           z3="7.99723"
                           zFract="0.96648791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34001"
                           xFract="0.49099393"
                           y3="7.44904"
                           yFract="0.84272465"
                           z3="1.19525"
                           zFract="0.14444935"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76392"
                           xFract="0.31268775"
                           y3="6.26708"
                           yFract="0.70900718"
                           z3="2.92195"
                           zFract="0.35312594"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49553"
                           xFract="0.50858822"
                           y3="7.16408"
                           yFract="0.81048657"
                           z3="4.18888"
                           zFract="0.50623802"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74594"
                           xFract="0.31065363"
                           y3="5.96305"
                           yFract="0.67461166"
                           z3="5.59384"
                           zFract="0.67603142"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59782"
                           xFract="0.52016049"
                           y3="7.44294"
                           yFract="0.84203455"
                           z3="6.81953"
                           zFract="0.82415953"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02795"
                           xFract="0.68195393"
                           y3="8.70911"
                           yFract="0.98527887"
                           z3="8.06264"
                           zFract="0.97439289"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16543"
                           xFract="0.81063929"
                           y3="1.45106"
                           yFract="0.16416129"
                           z3="1.29884"
                           zFract="0.1569685"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82443"
                           xFract="0.65892931"
                           y3="8.77624"
                           yFract="0.99287342"
                           z3="2.75731"
                           zFract="0.33322873"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13044"
                           xFract="0.80668081"
                           y3="1.65989"
                           yFract="0.18778664"
                           z3="3.90332"
                           zFract="0.47172728"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05654"
                           xFract="0.68518837"
                           y3="8.81187"
                           yFract="0.99690431"
                           z3="5.39628"
                           zFract="0.65215573"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04043"
                           xFract="0.7964978"
                           y3="1.7326"
                           yFract="0.19601247"
                           z3="6.93579"
                           zFract="0.83820988"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86272"
                           xFract="0.66326113"
                           y3="3.20482"
                           yFract="0.36256764"
                           z3="0.1151"
                           zFract="0.01391016"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.68239"
                           xFract="0.869124"
                           y3="4.35565"
                           yFract="0.49276331"
                           z3="1.68486"
                           zFract="0.20362011"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47056"
                           xFract="0.61889529"
                           y3="3.25251"
                           yFract="0.3679629"
                           z3="2.57752"
                           zFract="0.3115006"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48731"
                           xFract="0.84705422"
                           y3="4.32515"
                           yFract="0.48931279"
                           z3="3.97052"
                           zFract="0.47984859"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81039"
                           xFract="0.65734093"
                           y3="3.28225"
                           yFract="0.37132745"
                           z3="5.29087"
                           zFract="0.63941663"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57439"
                           xFract="0.85690575"
                           y3="4.1740"
                           yFract="0.47221289"
                           z3="6.94982"
                           zFract="0.83990544"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04202"
                           xFract="0.68354569"
                           y3="5.83555"
                           yFract="0.66018733"
                           z3="0.05737"
                           zFract="0.00693333"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11791"
                           xFract="0.80526326"
                           y3="7.29555"
                           yFract="0.82536003"
                           z3="1.52293"
                           zFract="0.18405041"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74285"
                           xFract="0.6497"
                           y3="5.90941"
                           yFract="0.66854326"
                           z3="2.6701"
                           zFract="0.32268915"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38324"
                           xFract="0.83528057"
                           y3="7.00524"
                           yFract="0.79251668"
                           z3="4.04465"
                           zFract="0.48880742"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92985"
                           xFract="0.67085568"
                           y3="5.78271"
                           yFract="0.65420944"
                           z3="5.53457"
                           zFract="0.66886847"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.74565"
                           xFract="0.87628073"
                           y3="7.19977"
                           yFract="0.81452425"
                           z3="6.93942"
                           zFract="0.83864857"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s4s19s22;s22s23;s2s8s20;s8;s2s8s10s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21s26;s14s15s16s21s26s28s32;s21s28s33;s10s12s16s17s28s30s31s33s34;s31s34s35;s36;s7s20;s21s32s34;s5s22s38;s34s36s37s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s40s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s3s39s49;s26s28s32s34s44s45s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s52;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.410">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59623"
                           xFract="0.97250853"
                           y3="8.80572"
                           yFract="0.99620855"
                           z3="0.16557"
                           zFract="0.0200096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4691"
                           xFract="0.16620219"
                           y3="1.29312"
                           yFract="0.14629323"
                           z3="1.31682"
                           zFract="0.15914143"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56882"
                           xFract="0.96940758"
                           y3="0.00135"
                           yFract="0.00015273"
                           z3="2.69059"
                           zFract="0.32516543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5272"
                           xFract="0.17277516"
                           y3="1.19846"
                           yFract="0.13558415"
                           z3="4.43156"
                           zFract="0.53556659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38174"
                           xFract="0.94824285"
                           y3="0.01791"
                           yFract="0.00202619"
                           z3="5.27703"
                           zFract="0.63774403"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.05745"
                           xFract="0.11963141"
                           y3="1.41618"
                           yFract="0.16021525"
                           z3="6.85122"
                           zFract="0.82798935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80571"
                           xFract="0.99620742"
                           y3="2.96857"
                           yFract="0.33584021"
                           z3="0.16508"
                           zFract="0.01995039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63616"
                           xFract="0.18510202"
                           y3="4.3066"
                           yFract="0.48721419"
                           z3="1.38394"
                           zFract="0.16725307"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1255"
                           xFract="0.01419806"
                           y3="2.6572"
                           yFract="0.3006143"
                           z3="2.76137"
                           zFract="0.33371939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5893"
                           xFract="0.17980066"
                           y3="4.10219"
                           yFract="0.46408888"
                           z3="4.08077"
                           zFract="0.49317262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13353"
                           xFract="0.01510651"
                           y3="3.0975"
                           yFract="0.35042631"
                           z3="5.37659"
                           zFract="0.64977614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4005"
                           xFract="0.15844134"
                           y3="4.29808"
                           yFract="0.48625031"
                           z3="7.05986"
                           zFract="0.85320409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11181"
                           xFract="0.01264929"
                           y3="5.94541"
                           yFract="0.67261601"
                           z3="0.19793"
                           zFract="0.0239204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63586"
                           xFract="0.18506808"
                           y3="7.63553"
                           yFract="0.86382264"
                           z3="1.36702"
                           zFract="0.16520824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31457"
                           xFract="0.03558793"
                           y3="5.94559"
                           yFract="0.67263638"
                           z3="2.79505"
                           zFract="0.33778971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39051"
                           xFract="0.15731115"
                           y3="7.68549"
                           yFract="0.86947471"
                           z3="4.31011"
                           zFract="0.52088901"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24781"
                           xFract="0.02803524"
                           y3="5.78968"
                           yFract="0.65499797"
                           z3="5.54901"
                           zFract="0.67061358"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40633"
                           xFract="0.1591009"
                           y3="7.71255"
                           yFract="0.87253606"
                           z3="7.14106"
                           zFract="0.86301734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11399"
                           xFract="0.35229186"
                           y3="0.02638"
                           yFract="0.00298442"
                           z3="8.24032"
                           zFract="0.99586603"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.70045"
                           xFract="0.53177122"
                           y3="1.32168"
                           yFract="0.14952428"
                           z3="1.0744"
                           zFract="0.12984428"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1907"
                           xFract="0.36097021"
                           y3="8.78923"
                           yFract="0.994343"
                           z3="2.79716"
                           zFract="0.33804471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59984"
                           xFract="0.52038901"
                           y3="1.49992"
                           yFract="0.16968892"
                           z3="4.22221"
                           zFract="0.51026604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09036"
                           xFract="0.34961855"
                           y3="0.01127"
                           yFract="0.001275"
                           z3="5.64335"
                           zFract="0.68201484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.80837"
                           xFract="0.54398043"
                           y3="1.6201"
                           yFract="0.18328512"
                           z3="6.85001"
                           zFract="0.82784312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96927"
                           xFract="0.3359194"
                           y3="2.67286"
                           yFract="0.30238595"
                           z3="0.06177"
                           zFract="0.00746508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05528"
                           xFract="0.45878186"
                           y3="4.81644"
                           yFract="0.5448934"
                           z3="1.48187"
                           zFract="0.17908819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05542"
                           xFract="0.34566572"
                           y3="2.50485"
                           yFract="0.28337864"
                           z3="2.5484"
                           zFract="0.30798136"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18166"
                           xFract="0.47307948"
                           y3="4.58708"
                           yFract="0.51894545"
                           z3="4.24444"
                           zFract="0.5129526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88874"
                           xFract="0.32680888"
                           y3="2.83911"
                           yFract="0.32119414"
                           z3="5.59778"
                           zFract="0.67650758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32713"
                           xFract="0.48953679"
                           y3="4.50369"
                           yFract="0.50951137"
                           z3="6.92616"
                           zFract="0.83704607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85684"
                           xFract="0.32319997"
                           y3="5.98814"
                           yFract="0.67745014"
                           z3="7.98932"
                           zFract="0.96553196"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3348"
                           xFract="0.49040451"
                           y3="7.4432"
                           yFract="0.84206396"
                           z3="1.20049"
                           zFract="0.14508262"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77229"
                           xFract="0.31363466"
                           y3="6.26978"
                           yFract="0.70931263"
                           z3="2.90829"
                           zFract="0.35147509"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48362"
                           xFract="0.50724081"
                           y3="7.15432"
                           yFract="0.8093824"
                           z3="4.18322"
                           zFract="0.50555399"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75122"
                           xFract="0.31125097"
                           y3="5.95897"
                           yFract="0.67415008"
                           z3="5.60286"
                           zFract="0.67712151"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60296"
                           xFract="0.52074199"
                           y3="7.4446"
                           yFract="0.84222235"
                           z3="6.81306"
                           zFract="0.82337761"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03489"
                           xFract="0.68273906"
                           y3="8.71048"
                           yFract="0.98543386"
                           z3="8.05092"
                           zFract="0.9729765"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15448"
                           xFract="0.8094005"
                           y3="1.46207"
                           yFract="0.16540688"
                           z3="1.29222"
                           zFract="0.15616845"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82656"
                           xFract="0.65917028"
                           y3="8.77722"
                           yFract="0.99298429"
                           z3="2.75729"
                           zFract="0.33322631"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13516"
                           xFract="0.80721479"
                           y3="1.65271"
                           yFract="0.18697436"
                           z3="3.90616"
                           zFract="0.47207051"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0394"
                           xFract="0.68324929"
                           y3="8.8021"
                           yFract="0.99579901"
                           z3="5.40821"
                           zFract="0.65359751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05013"
                           xFract="0.79759518"
                           y3="1.73048"
                           yFract="0.19577263"
                           z3="6.92746"
                           zFract="0.83720317"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86649"
                           xFract="0.66368764"
                           y3="3.21633"
                           yFract="0.36386979"
                           z3="0.08673"
                           zFract="0.01048157"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66682"
                           xFract="0.86736254"
                           y3="4.33987"
                           yFract="0.49097809"
                           z3="1.69006"
                           zFract="0.20424854"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47342"
                           xFract="0.61921885"
                           y3="3.25301"
                           yFract="0.36801947"
                           z3="2.58172"
                           zFract="0.31200818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48758"
                           xFract="0.84708476"
                           y3="4.32375"
                           yFract="0.4891544"
                           z3="3.96678"
                           zFract="0.47939661"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80862"
                           xFract="0.65714069"
                           y3="3.27596"
                           yFract="0.37061585"
                           z3="5.29582"
                           zFract="0.64001486"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57033"
                           xFract="0.85644643"
                           y3="4.19254"
                           yFract="0.47431036"
                           z3="6.95695"
                           zFract="0.84076712"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04191"
                           xFract="0.68353325"
                           y3="5.84348"
                           yFract="0.66108447"
                           z3="0.0707"
                           zFract="0.0085443"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11484"
                           xFract="0.80491595"
                           y3="7.28716"
                           yFract="0.82441085"
                           z3="1.51923"
                           zFract="0.18360325"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73307"
                           xFract="0.64859357"
                           y3="5.89669"
                           yFract="0.66710422"
                           z3="2.65678"
                           zFract="0.32107939"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37194"
                           xFract="0.83400218"
                           y3="7.01014"
                           yFract="0.79307103"
                           z3="4.04832"
                           zFract="0.48925095"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93158"
                           xFract="0.6710514"
                           y3="5.78329"
                           yFract="0.65427506"
                           z3="5.53665"
                           zFract="0.66911984"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.75139"
                           xFract="0.87693011"
                           y3="7.1929"
                           yFract="0.81374703"
                           z3="6.94273"
                           zFract="0.8390486"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s12s16;;;;s14s16;;s4s19s22;s22s23;s2s8s20;s8;s2s8s10s20s22s25;s10;s4s6s10s12s22s24s28;s28s29;s12s18s30;s21s26;s14s15s16s21s26s28s32;s21s28s33;s10s12s16s17s28s30s31s34;s31s34s35;s36;s3s7s20;s21s32s34;s3s5s22s38;s34s36s37s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s39s49;s26s28s32s34s44s45s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.411">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59898"
                           xFract="0.97281965"
                           y3="8.79911"
                           yFract="0.99546075"
                           z3="0.17274"
                           zFract="0.02087612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46734"
                           xFract="0.16600308"
                           y3="1.29323"
                           yFract="0.14630567"
                           z3="1.34636"
                           zFract="0.16271142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56877"
                           xFract="0.96940193"
                           y3="0.0057"
                           yFract="0.00064485"
                           z3="2.69618"
                           zFract="0.32584099"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51906"
                           xFract="0.17185427"
                           y3="1.21787"
                           yFract="0.13778005"
                           z3="4.42845"
                           zFract="0.53519073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38095"
                           xFract="0.94815348"
                           y3="0.02345"
                           yFract="0.00265294"
                           z3="5.27716"
                           zFract="0.63775974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.06146"
                           xFract="0.12008507"
                           y3="1.41793"
                           yFract="0.16041323"
                           z3="6.8406"
                           zFract="0.8267059"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8077"
                           xFract="0.99643255"
                           y3="2.96293"
                           yFract="0.33520214"
                           z3="0.1560"
                           zFract="0.01885304"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62263"
                           xFract="0.18357135"
                           y3="4.30439"
                           yFract="0.48696417"
                           z3="1.38067"
                           zFract="0.16685788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12583"
                           xFract="0.0142354"
                           y3="2.64735"
                           yFract="0.29949995"
                           z3="2.78055"
                           zFract="0.33603735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59499"
                           xFract="0.18044438"
                           y3="4.0927"
                           yFract="0.46301526"
                           z3="4.08746"
                           zFract="0.49398113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13114"
                           xFract="0.01483613"
                           y3="3.10617"
                           yFract="0.35140717"
                           z3="5.3857"
                           zFract="0.65087711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39183"
                           xFract="0.15746049"
                           y3="4.29864"
                           yFract="0.48631366"
                           z3="7.04717"
                           zFract="0.85167047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11121"
                           xFract="0.01258141"
                           y3="5.95079"
                           yFract="0.67322466"
                           z3="0.20058"
                           zFract="0.02424066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65571"
                           xFract="0.18731375"
                           y3="7.63184"
                           yFract="0.86340518"
                           z3="1.3762"
                           zFract="0.16631767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31471"
                           xFract="0.03560377"
                           y3="5.94117"
                           yFract="0.67213633"
                           z3="2.7950"
                           zFract="0.33778367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3958"
                           xFract="0.15790962"
                           y3="7.66845"
                           yFract="0.86754694"
                           z3="4.30409"
                           zFract="0.52016147"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25503"
                           xFract="0.02885205"
                           y3="5.78408"
                           yFract="0.65436443"
                           z3="5.5533"
                           zFract="0.67113204"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40612"
                           xFract="0.15907714"
                           y3="7.70916"
                           yFract="0.87215255"
                           z3="7.14037"
                           zFract="0.86293395"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11626"
                           xFract="0.35254867"
                           y3="0.01905"
                           yFract="0.00215516"
                           z3="8.23832"
                           zFract="0.99562432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71129"
                           xFract="0.53299757"
                           y3="1.33063"
                           yFract="0.15053681"
                           z3="1.06707"
                           zFract="0.12895843"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18865"
                           xFract="0.36073829"
                           y3="8.80595"
                           yFract="0.99623457"
                           z3="2.8012"
                           zFract="0.33853296"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59832"
                           xFract="0.52021705"
                           y3="1.50043"
                           yFract="0.16974662"
                           z3="4.21004"
                           zFract="0.50879527"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08722"
                           xFract="0.34926332"
                           y3="0.01925"
                           yFract="0.00217779"
                           z3="5.64604"
                           zFract="0.68233994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.81166"
                           xFract="0.54435263"
                           y3="1.62274"
                           yFract="0.18358379"
                           z3="6.84355"
                           zFract="0.82706241"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98442"
                           xFract="0.33763335"
                           y3="2.66859"
                           yFract="0.30190287"
                           z3="0.06411"
                           zFract="0.00774788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.05201"
                           xFract="0.45841192"
                           y3="4.82405"
                           yFract="0.54575433"
                           z3="1.47306"
                           zFract="0.17802348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05351"
                           xFract="0.34544964"
                           y3="2.51553"
                           yFract="0.28458689"
                           z3="2.5561"
                           zFract="0.30891193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17993"
                           xFract="0.47288376"
                           y3="4.59627"
                           yFract="0.51998513"
                           z3="4.24164"
                           zFract="0.51261422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89634"
                           xFract="0.32766868"
                           y3="2.83521"
                           yFract="0.32075292"
                           z3="5.59323"
                           zFract="0.6759577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32376"
                           xFract="0.48915554"
                           y3="4.49537"
                           yFract="0.50857012"
                           z3="6.93829"
                           zFract="0.83851201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85462"
                           xFract="0.32294882"
                           y3="5.99913"
                           yFract="0.67869346"
                           z3="7.9829"
                           zFract="0.96475609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33089"
                           xFract="0.48996217"
                           y3="7.43567"
                           yFract="0.84121208"
                           z3="1.20626"
                           zFract="0.14577994"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78036"
                           xFract="0.31454764"
                           y3="6.2711"
                           yFract="0.70946197"
                           z3="2.89453"
                           zFract="0.34981215"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47182"
                           xFract="0.50590586"
                           y3="7.14601"
                           yFract="0.80844227"
                           z3="4.17868"
                           zFract="0.50500532"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75628"
                           xFract="0.31182342"
                           y3="5.95535"
                           yFract="0.67374055"
                           z3="5.61151"
                           zFract="0.67816689"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60736"
                           xFract="0.52123977"
                           y3="7.44448"
                           yFract="0.84220877"
                           z3="6.80644"
                           zFract="0.82257756"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04282"
                           xFract="0.6836362"
                           y3="8.71118"
                           yFract="0.98551305"
                           z3="8.03963"
                           zFract="0.97161207"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14356"
                           xFract="0.8081651"
                           y3="1.47419"
                           yFract="0.16677804"
                           z3="1.28633"
                           zFract="0.15545663"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8284"
                           xFract="0.65937844"
                           y3="8.77804"
                           yFract="0.99307706"
                           z3="2.75796"
                           zFract="0.33330728"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13972"
                           xFract="0.80773067"
                           y3="1.64612"
                           yFract="0.18622882"
                           z3="3.90947"
                           zFract="0.47247053"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02185"
                           xFract="0.68126382"
                           y3="8.79163"
                           yFract="0.99461452"
                           z3="5.42028"
                           zFract="0.6550562"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06305"
                           xFract="0.79905684"
                           y3="1.72815"
                           yFract="0.19550903"
                           z3="6.91827"
                           zFract="0.83609254"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86989"
                           xFract="0.66407229"
                           y3="3.22901"
                           yFract="0.3653043"
                           z3="0.05907"
                           zFract="0.00713878"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64989"
                           xFract="0.86544721"
                           y3="4.32497"
                           yFract="0.48929243"
                           z3="1.69367"
                           zFract="0.20468482"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.4774"
                           xFract="0.61966911"
                           y3="3.2529"
                           yFract="0.36800702"
                           z3="2.58643"
                           zFract="0.3125774"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48763"
                           xFract="0.84709042"
                           y3="4.32337"
                           yFract="0.48911141"
                           z3="3.96392"
                           zFract="0.47905097"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80737"
                           xFract="0.65699927"
                           y3="3.26918"
                           yFract="0.36984881"
                           z3="5.30171"
                           zFract="0.64072668"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56539"
                           xFract="0.85588756"
                           y3="4.21324"
                           yFract="0.47665219"
                           z3="6.96337"
                           zFract="0.841543"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04128"
                           xFract="0.68346198"
                           y3="5.85054"
                           yFract="0.66188318"
                           z3="0.08313"
                           zFract="0.0100465"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11388"
                           xFract="0.80480734"
                           y3="7.27905"
                           yFract="0.82349335"
                           z3="1.51465"
                           zFract="0.18304975"/>
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                           id="a51"
                           x3="5.72355"
                           xFract="0.64751655"
                           y3="5.88247"
                           yFract="0.66549549"
                           z3="2.64415"
                           zFract="0.31955302"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3607"
                           xFract="0.83273058"
                           y3="7.01557"
                           yFract="0.79368533"
                           z3="4.05229"
                           zFract="0.48973073"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93421"
                           xFract="0.67134894"
                           y3="5.78359"
                           yFract="0.654309"
                           z3="5.53946"
                           zFract="0.66945944"/>
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                           id="a54"
                           x3="7.75514"
                           xFract="0.87735435"
                           y3="7.18599"
                           yFract="0.81296529"
                           z3="6.94506"
                           zFract="0.83933018"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;;;;s14s16;;s4s19s22;s22s23;s2s8s20;s8;s2s8s10s20s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s21s26;s14s15s16s21s26s28s32;s21s28s33;s10s12s16s17s28s30s31s34;s31s34s35;s36;s3s7s20;s21s32s34;s3s5s22s38;s34s36s37s39;s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s39s49;s26s28s32s34s44s45s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.412">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60164"
                           xFract="0.97312058"
                           y3="8.79299"
                           yFract="0.99476838"
                           z3="0.17991"
                           zFract="0.02174263"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46515"
                           xFract="0.16575532"
                           y3="1.29275"
                           yFract="0.14625137"
                           z3="1.37567"
                           zFract="0.16625362"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56944"
                           xFract="0.96947773"
                           y3="0.00998"
                           yFract="0.00112906"
                           z3="2.70241"
                           zFract="0.32659391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51038"
                           xFract="0.17087228"
                           y3="1.2385"
                           yFract="0.14011396"
                           z3="4.42345"
                           zFract="0.53458647"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38094"
                           xFract="0.94815235"
                           y3="0.02962"
                           yFract="0.00335097"
                           z3="5.27817"
                           zFract="0.6378818"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.06627"
                           xFract="0.12062924"
                           y3="1.41929"
                           yFract="0.16056709"
                           z3="6.83059"
                           zFract="0.82549616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81017"
                           xFract="0.99671199"
                           y3="2.95574"
                           yFract="0.33438872"
                           z3="0.1473"
                           zFract="0.01780162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60899"
                           xFract="0.18202823"
                           y3="4.30239"
                           yFract="0.48673791"
                           z3="1.37786"
                           zFract="0.16651829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1267"
                           xFract="0.01433382"
                           y3="2.63747"
                           yFract="0.29838221"
                           z3="2.79975"
                           zFract="0.33835772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60221"
                           xFract="0.18126119"
                           y3="4.08523"
                           yFract="0.46217016"
                           z3="4.09223"
                           zFract="0.49455759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1270"
                           xFract="0.01436776"
                           y3="3.11286"
                           yFract="0.35216402"
                           z3="5.39565"
                           zFract="0.65207959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38409"
                           xFract="0.15658484"
                           y3="4.29899"
                           yFract="0.48635326"
                           z3="7.03455"
                           zFract="0.8501453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1110"
                           xFract="0.01255765"
                           y3="5.95556"
                           yFract="0.6737643"
                           z3="0.20386"
                           zFract="0.02463706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67427"
                           xFract="0.18941348"
                           y3="7.62762"
                           yFract="0.86292776"
                           z3="1.38526"
                           zFract="0.1674126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3147"
                           xFract="0.03560263"
                           y3="5.93685"
                           yFract="0.6716476"
                           z3="2.79495"
                           zFract="0.33777763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40098"
                           xFract="0.15849564"
                           y3="7.65067"
                           yFract="0.86553546"
                           z3="4.29783"
                           zFract="0.51940494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26187"
                           xFract="0.02962587"
                           y3="5.77844"
                           yFract="0.65372637"
                           z3="5.55682"
                           zFract="0.67155745"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40523"
                           xFract="0.15897645"
                           y3="7.70515"
                           yFract="0.87169889"
                           z3="7.13775"
                           zFract="0.86261732"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11807"
                           xFract="0.35275344"
                           y3="0.01341"
                           yFract="0.0015171"
                           z3="8.23469"
                           zFract="0.99518562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.72186"
                           xFract="0.53419338"
                           y3="1.3400"
                           yFract="0.15159686"
                           z3="1.06122"
                           zFract="0.12825144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18638"
                           xFract="0.36048148"
                           y3="8.82365"
                           yFract="0.99823701"
                           z3="2.80599"
                           zFract="0.33911184"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59604"
                           xFract="0.51995911"
                           y3="1.5010"
                           yFract="0.1698111"
                           z3="4.19776"
                           zFract="0.50731119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08471"
                           xFract="0.34897935"
                           y3="0.02743"
                           yFract="0.00310321"
                           z3="5.64899"
                           zFract="0.68269645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.81224"
                           xFract="0.54441825"
                           y3="1.62507"
                           yFract="0.18384739"
                           z3="6.8366"
                           zFract="0.82622249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99962"
                           xFract="0.33935295"
                           y3="2.66516"
                           yFract="0.30151483"
                           z3="0.06532"
                           zFract="0.00789411"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04831"
                           xFract="0.45799333"
                           y3="4.83043"
                           yFract="0.54647612"
                           z3="1.46296"
                           zFract="0.17680286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05176"
                           xFract="0.34525166"
                           y3="2.52733"
                           yFract="0.28592185"
                           z3="2.56489"
                           zFract="0.30997423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17756"
                           xFract="0.47261564"
                           y3="4.6052"
                           yFract="0.5209954"
                           z3="4.23787"
                           zFract="0.5121586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90472"
                           xFract="0.32861673"
                           y3="2.83094"
                           yFract="0.32026985"
                           z3="5.58952"
                           zFract="0.67550933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32044"
                           xFract="0.48877994"
                           y3="4.48645"
                           yFract="0.50756098"
                           z3="6.9503"
                           zFract="0.83996345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85205"
                           xFract="0.32265807"
                           y3="6.01074"
                           yFract="0.68000693"
                           z3="7.97803"
                           zFract="0.96416754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32833"
                           xFract="0.48967255"
                           y3="7.42661"
                           yFract="0.8401871"
                           z3="1.21255"
                           zFract="0.1465401"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78804"
                           xFract="0.31541649"
                           y3="6.2709"
                           yFract="0.70943934"
                           z3="2.88075"
                           zFract="0.3481468"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46028"
                           xFract="0.50460031"
                           y3="7.13919"
                           yFract="0.80767071"
                           z3="4.17529"
                           zFract="0.50459563"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7611"
                           xFract="0.31236871"
                           y3="5.9522"
                           yFract="0.67338418"
                           z3="5.6197"
                           zFract="0.67915667"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6109"
                           xFract="0.52164025"
                           y3="7.44251"
                           yFract="0.8419859"
                           z3="6.79974"
                           zFract="0.82176785"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0517"
                           xFract="0.68464081"
                           y3="8.71122"
                           yFract="0.98551758"
                           z3="8.02889"
                           zFract="0.97031411"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13282"
                           xFract="0.80695006"
                           y3="1.48735"
                           yFract="0.16826685"
                           z3="1.28119"
                           zFract="0.15483544"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82997"
                           xFract="0.65955606"
                           y3="8.77865"
                           yFract="0.99314607"
                           z3="2.75927"
                           zFract="0.3334656"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14399"
                           xFract="0.80821374"
                           y3="1.64013"
                           yFract="0.18555116"
                           z3="3.91332"
                           zFract="0.47293581"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00407"
                           xFract="0.67925234"
                           y3="8.78056"
                           yFract="0.99336215"
                           z3="5.4323"
                           zFract="0.65650885"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0791"
                           xFract="0.80087261"
                           y3="1.72565"
                           yFract="0.1952262"
                           z3="6.90821"
                           zFract="0.83487676"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87291"
                           xFract="0.66441394"
                           y3="3.24273"
                           yFract="0.36685647"
                           z3="0.03229"
                           zFract="0.00390234"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63177"
                           xFract="0.86339726"
                           y3="4.31091"
                           yFract="0.48770179"
                           z3="1.69559"
                           zFract="0.20491686"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.48244"
                           xFract="0.6202393"
                           y3="3.25222"
                           yFract="0.36793009"
                           z3="2.59157"
                           zFract="0.31319858"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48745"
                           xFract="0.84707005"
                           y3="4.32399"
                           yFract="0.48918156"
                           z3="3.96204"
                           zFract="0.47882376"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80663"
                           xFract="0.65691556"
                           y3="3.26204"
                           yFract="0.36904105"
                           z3="5.30845"
                           zFract="0.64154123"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55969"
                           xFract="0.85524271"
                           y3="4.23607"
                           yFract="0.47923499"
                           z3="6.96905"
                           zFract="0.84222944"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04006"
                           xFract="0.68332396"
                           y3="5.85664"
                           yFract="0.66257329"
                           z3="0.0945"
                           zFract="0.01142059"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11508"
                           xFract="0.8049431"
                           y3="7.27137"
                           yFract="0.8226245"
                           z3="1.50939"
                           zFract="0.18241406"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71446"
                           xFract="0.64648818"
                           y3="5.86691"
                           yFract="0.66373515"
                           z3="2.6324"
                           zFract="0.318133"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34956"
                           xFract="0.83147029"
                           y3="7.0215"
                           yFract="0.79435621"
                           z3="4.0565"
                           zFract="0.49023952"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93767"
                           xFract="0.67174037"
                           y3="5.78357"
                           yFract="0.65430673"
                           z3="5.54302"
                           zFract="0.66988968"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.75688"
                           xFract="0.8775512"
                           y3="7.1791"
                           yFract="0.81218581"
                           z3="6.94631"
                           zFract="0.83948125"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;;;;s14s16;;s4s19s22;s22s23;s2s8s20;s8;s2s8s10s20s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s21s26;s14s15s16s21s26s28s32;s21s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s21s32s34;s3s5s22s38;s34s36s37s39;s5s24;s20s38;s7s43;s20s22s26s27s28s40s43s44;s44s45;s22s24s28s30s40s42s46;s42s47;s26s32s43;s1s39s49;s26s28s32s34s44s45s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.413">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60428"
                           xFract="0.97341924"
                           y3="8.78744"
                           yFract="0.9941405"
                           z3="0.18709"
                           zFract="0.02261036"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46261"
                           xFract="0.16546797"
                           y3="1.29169"
                           yFract="0.14613145"
                           z3="1.40457"
                           zFract="0.16974627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57077"
                           xFract="0.96962819"
                           y3="0.0141"
                           yFract="0.00159516"
                           z3="2.7092"
                           zFract="0.3274145"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50124"
                           xFract="0.16983826"
                           y3="1.26004"
                           yFract="0.14255082"
                           z3="4.41659"
                           zFract="0.53375742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38168"
                           xFract="0.94823607"
                           y3="0.03629"
                           yFract="0.00410556"
                           z3="5.28006"
                           zFract="0.63811022"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.07188"
                           xFract="0.12126391"
                           y3="1.42021"
                           yFract="0.16067117"
                           z3="6.82128"
                           zFract="0.82437102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81306"
                           xFract="0.99703894"
                           y3="2.94706"
                           yFract="0.33340674"
                           z3="0.13901"
                           zFract="0.01679975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59531"
                           xFract="0.18048058"
                           y3="4.30056"
                           yFract="0.48653087"
                           z3="1.37549"
                           zFract="0.16623186"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12803"
                           xFract="0.01448429"
                           y3="2.62774"
                           yFract="0.29728143"
                           z3="2.81882"
                           zFract="0.34066239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61092"
                           xFract="0.18224657"
                           y3="4.07981"
                           yFract="0.46155699"
                           z3="4.09509"
                           zFract="0.49490323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1210"
                           xFract="0.01368897"
                           y3="3.11762"
                           yFract="0.35270253"
                           z3="5.40635"
                           zFract="0.65337272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37745"
                           xFract="0.15583365"
                           y3="4.29913"
                           yFract="0.4863691"
                           z3="7.02222"
                           zFract="0.84865519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1112"
                           xFract="0.01258028"
                           y3="5.95969"
                           yFract="0.67423154"
                           z3="0.20783"
                           zFract="0.02511684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69138"
                           xFract="0.19134917"
                           y3="7.62298"
                           yFract="0.86240283"
                           z3="1.39406"
                           zFract="0.1684761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31449"
                           xFract="0.03557888"
                           y3="5.93261"
                           yFract="0.67116792"
                           z3="2.79492"
                           zFract="0.337774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40604"
                           xFract="0.15906809"
                           y3="7.63241"
                           yFract="0.86346967"
                           z3="4.29141"
                           zFract="0.51862906"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26824"
                           xFract="0.03034652"
                           y3="5.77288"
                           yFract="0.65309735"
                           z3="5.55945"
                           zFract="0.67187529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40362"
                           xFract="0.15879431"
                           y3="7.7006"
                           yFract="0.87118414"
                           z3="7.13319"
                           zFract="0.86206623"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11947"
                           xFract="0.35291182"
                           y3="0.00954"
                           yFract="0.00107928"
                           z3="8.22951"
                           zFract="0.99455961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.73209"
                           xFract="0.53535072"
                           y3="1.34967"
                           yFract="0.15269084"
                           z3="1.05681"
                           zFract="0.12771848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18394"
                           xFract="0.36020544"
                           y3="0.0030"
                           yFract="0.0003394"
                           z3="2.81148"
                           zFract="0.33977533"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59311"
                           xFract="0.51962764"
                           y3="1.50161"
                           yFract="0.16988011"
                           z3="4.18546"
                           zFract="0.5058247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08274"
                           xFract="0.34875648"
                           y3="0.03582"
                           yFract="0.00405239"
                           z3="5.65211"
                           zFract="0.68307351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.81024"
                           xFract="0.54419198"
                           y3="1.62705"
                           yFract="0.18407139"
                           z3="6.82921"
                           zFract="0.82532938"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01471"
                           xFract="0.34106012"
                           y3="2.66258"
                           yFract="0.30122295"
                           z3="0.06546"
                           zFract="0.00791103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04413"
                           xFract="0.45752044"
                           y3="4.83538"
                           yFract="0.54703612"
                           z3="1.45147"
                           zFract="0.17541426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05023"
                           xFract="0.34507856"
                           y3="2.54031"
                           yFract="0.2873903"
                           z3="2.57467"
                           zFract="0.31115617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17463"
                           xFract="0.47228416"
                           y3="4.61376"
                           yFract="0.52196381"
                           z3="4.23319"
                           zFract="0.51159301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91394"
                           xFract="0.32965981"
                           y3="2.82634"
                           yFract="0.31974944"
                           z3="5.58669"
                           zFract="0.67516732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31709"
                           xFract="0.48840095"
                           y3="4.47705"
                           yFract="0.50649754"
                           z3="6.96209"
                           zFract="0.84138831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84912"
                           xFract="0.32232659"
                           y3="6.02285"
                           yFract="0.68137695"
                           z3="7.97477"
                           zFract="0.96377356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32712"
                           xFract="0.48953566"
                           y3="7.41623"
                           yFract="0.83901279"
                           z3="1.21935"
                           zFract="0.1473619"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79528"
                           xFract="0.31623556"
                           y3="6.26908"
                           yFract="0.70923344"
                           z3="2.86705"
                           zFract="0.34649112"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44912"
                           xFract="0.50333776"
                           y3="7.13392"
                           yFract="0.8070745"
                           z3="4.17307"
                           zFract="0.50432734"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76568"
                           xFract="0.31288686"
                           y3="5.9495"
                           yFract="0.67307872"
                           z3="5.62735"
                           zFract="0.6800812"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61348"
                           xFract="0.52193213"
                           y3="7.43865"
                           yFract="0.84154921"
                           z3="6.79307"
                           zFract="0.82096176"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06149"
                           xFract="0.68574837"
                           y3="8.71062"
                           yFract="0.9854497"
                           z3="8.01875"
                           zFract="0.96908866"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12241"
                           xFract="0.80577236"
                           y3="1.50149"
                           yFract="0.16986654"
                           z3="1.27681"
                           zFract="0.15430611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83127"
                           xFract="0.65970313"
                           y3="8.7790"
                           yFract="0.99318566"
                           z3="2.76115"
                           zFract="0.3336928"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14785"
                           xFract="0.80865043"
                           y3="1.63474"
                           yFract="0.18494138"
                           z3="3.91778"
                           zFract="0.47347482"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98625"
                           xFract="0.67723632"
                           y3="8.76902"
                           yFract="0.99205661"
                           z3="5.44408"
                           zFract="0.6579325"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09814"
                           xFract="0.80302664"
                           y3="1.7230"
                           yFract="0.1949264"
                           z3="6.89729"
                           zFract="0.83355704"/>
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                           id="a43"
                           x3="5.87555"
                           xFract="0.66471261"
                           y3="3.25733"
                           yFract="0.3685082"
                           z3="0.00657"
                           zFract="0.000794"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61263"
                           xFract="0.86123192"
                           y3="4.29763"
                           yFract="0.4861994"
                           z3="1.69572"
                           zFract="0.20493257"/>
                     <atom elementType="Cu"
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                           x3="5.48844"
                           xFract="0.62091809"
                           y3="3.25099"
                           yFract="0.36779094"
                           z3="2.59705"
                           zFract="0.31386085"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4870"
                           xFract="0.84701914"
                           y3="4.32562"
                           yFract="0.48936596"
                           z3="3.96123"
                           zFract="0.47872587"/>
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                           id="a47"
                           x3="5.80638"
                           xFract="0.65688727"
                           y3="3.25465"
                           yFract="0.368205"
                           z3="5.31594"
                           zFract="0.64244641"/>
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                           id="a48"
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                           xFract="0.85452658"
                           y3="4.26099"
                           yFract="0.48205424"
                           z3="6.97399"
                           zFract="0.84282646"/>
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                           xFract="0.68311014"
                           y3="5.86169"
                           yFract="0.6631446"
                           z3="0.10464"
                           zFract="0.01264604"/>
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                           id="a50"
                           x3="7.11846"
                           xFract="0.80532548"
                           y3="7.26426"
                           yFract="0.82182013"
                           z3="1.50368"
                           zFract="0.18172399"/>
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                           x3="5.70594"
                           xFract="0.6455243"
                           y3="5.85017"
                           yFract="0.66184132"
                           z3="2.62169"
                           zFract="0.31683867"/>
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                           id="a52"
                           x3="7.33855"
                           xFract="0.8302247"
                           y3="7.02787"
                           yFract="0.79507686"
                           z3="4.06084"
                           zFract="0.49076402"/>
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                           id="a53"
                           x3="5.94189"
                           xFract="0.67221779"
                           y3="5.78318"
                           yFract="0.65426261"
                           z3="5.5473"
                           zFract="0.67040693"/>
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                           id="a54"
                           x3="7.75659"
                           xFract="0.8775184"
                           y3="7.17227"
                           yFract="0.81141312"
                           z3="6.94645"
                           zFract="0.83949817"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.414">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60692"
                           xFract="0.97371791"
                           y3="8.78252"
                           yFract="0.99358389"
                           z3="0.19432"
                           zFract="0.02348412"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45982"
                           xFract="0.16515233"
                           y3="1.29003"
                           yFract="0.14594365"
                           z3="1.43287"
                           zFract="0.1731664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5727"
                           xFract="0.96984654"
                           y3="0.0180"
                           yFract="0.00203638"
                           z3="2.7165"
                           zFract="0.32829672"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49174"
                           xFract="0.1687635"
                           y3="1.28221"
                           yFract="0.14505896"
                           z3="4.40795"
                           zFract="0.53271325"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38317"
                           xFract="0.94840463"
                           y3="0.04334"
                           yFract="0.00490314"
                           z3="5.28284"
                           zFract="0.63844619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.07831"
                           xFract="0.12199135"
                           y3="1.42062"
                           yFract="0.16071756"
                           z3="6.81274"
                           zFract="0.82333894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81629"
                           xFract="0.99740436"
                           y3="2.93696"
                           yFract="0.3322641"
                           z3="0.1311"
                           zFract="0.01584381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58167"
                           xFract="0.17893746"
                           y3="4.29885"
                           yFract="0.48633742"
                           z3="1.37353"
                           zFract="0.16599499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12973"
                           xFract="0.01467661"
                           y3="2.61836"
                           yFract="0.29622025"
                           z3="2.83766"
                           zFract="0.34293925"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6210"
                           xFract="0.18338694"
                           y3="4.07646"
                           yFract="0.461178"
                           z3="4.09609"
                           zFract="0.49502409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11311"
                           xFract="0.01279636"
                           y3="3.12048"
                           yFract="0.35302609"
                           z3="5.41773"
                           zFract="0.65474802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37206"
                           xFract="0.15522387"
                           y3="4.29904"
                           yFract="0.48635891"
                           z3="7.01039"
                           zFract="0.8472255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11185"
                           xFract="0.01265381"
                           y3="5.96314"
                           yFract="0.67462184"
                           z3="0.21254"
                           zFract="0.02568606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70688"
                           xFract="0.19310272"
                           y3="7.61805"
                           yFract="0.86184509"
                           z3="1.40247"
                           zFract="0.16949247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.3140"
                           xFract="0.03552344"
                           y3="5.92843"
                           yFract="0.67069503"
                           z3="2.79492"
                           zFract="0.337774"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41096"
                           xFract="0.1596247"
                           y3="7.61393"
                           yFract="0.86137899"
                           z3="4.2849"
                           zFract="0.51784231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27408"
                           xFract="0.03100721"
                           y3="5.76748"
                           yFract="0.65248644"
                           z3="5.5611"
                           zFract="0.6720747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40124"
                           xFract="0.15852506"
                           y3="7.69561"
                           yFract="0.87061961"
                           z3="7.12671"
                           zFract="0.8612831"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12054"
                           xFract="0.35303287"
                           y3="0.00747"
                           yFract="0.0008451"
                           z3="8.2229"
                           zFract="0.99376077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7419"
                           xFract="0.53646054"
                           y3="1.35955"
                           yFract="0.15380859"
                           z3="1.05381"
                           zFract="0.12735593"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18138"
                           xFract="0.35991582"
                           y3="0.02234"
                           yFract="0.00252737"
                           z3="2.81762"
                           zFract="0.34051736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58962"
                           xFract="0.5192328"
                           y3="1.50229"
                           yFract="0.16995704"
                           z3="4.17323"
                           zFract="0.50434667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08123"
                           xFract="0.34858566"
                           y3="0.04444"
                           yFract="0.00502759"
                           z3="5.65531"
                           zFract="0.68346024"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.80583"
                           xFract="0.54369307"
                           y3="1.62862"
                           yFract="0.18424901"
                           z3="6.82147"
                           zFract="0.82439398"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02949"
                           xFract="0.34273221"
                           y3="2.66083"
                           yFract="0.30102497"
                           z3="0.06462"
                           zFract="0.00780951"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.03942"
                           xFract="0.45698759"
                           y3="4.83869"
                           yFract="0.54741059"
                           z3="1.43854"
                           zFract="0.17385164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04894"
                           xFract="0.34493262"
                           y3="2.55449"
                           yFract="0.28899452"
                           z3="2.58537"
                           zFract="0.31244929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17125"
                           xFract="0.47190178"
                           y3="4.62181"
                           yFract="0.52287452"
                           z3="4.22768"
                           zFract="0.51092711"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92401"
                           xFract="0.33079904"
                           y3="2.82142"
                           yFract="0.31919283"
                           z3="5.58478"
                           zFract="0.67493649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31362"
                           xFract="0.48800838"
                           y3="4.4673"
                           yFract="0.5053945"
                           z3="6.97355"
                           zFract="0.84277328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84584"
                           xFract="0.32195552"
                           y3="6.03536"
                           yFract="0.68279224"
                           z3="7.97315"
                           zFract="0.96357777"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32722"
                           xFract="0.48954697"
                           y3="7.40474"
                           yFract="0.83771291"
                           z3="1.22661"
                           zFract="0.14823929"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80204"
                           xFract="0.31700034"
                           y3="6.2655"
                           yFract="0.70882843"
                           z3="2.85355"
                           zFract="0.3448596"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43847"
                           xFract="0.50213291"
                           y3="7.13025"
                           yFract="0.80665931"
                           z3="4.17201"
                           zFract="0.50419923"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7700"
                           xFract="0.31337559"
                           y3="5.94724"
                           yFract="0.67282305"
                           z3="5.63441"
                           zFract="0.68093442"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61498"
                           xFract="0.52210183"
                           y3="7.43284"
                           yFract="0.84089192"
                           z3="6.78659"
                           zFract="0.82017864"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0721"
                           xFract="0.6869487"
                           y3="8.70941"
                           yFract="0.98531281"
                           z3="8.0093"
                           zFract="0.9679466"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11249"
                           xFract="0.80465009"
                           y3="1.51653"
                           yFract="0.17156804"
                           z3="1.27319"
                           zFract="0.15386862"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83233"
                           xFract="0.65982305"
                           y3="8.77904"
                           yFract="0.99319019"
                           z3="2.76353"
                           zFract="0.33398043"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15116"
                           xFract="0.8090249"
                           y3="1.62993"
                           yFract="0.18439721"
                           z3="3.92289"
                           zFract="0.47409237"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96861"
                           xFract="0.67524068"
                           y3="8.75715"
                           yFract="0.99071373"
                           z3="5.45543"
                           zFract="0.65930418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11997"
                           xFract="0.80549631"
                           y3="1.72023"
                           yFract="0.19461303"
                           z3="6.88554"
                           zFract="0.83213702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87782"
                           xFract="0.66496942"
                           y3="3.27257"
                           yFract="0.37023233"
                           z3="8.25657"
                           zFract="0.99782988"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59265"
                           xFract="0.85897154"
                           y3="4.28507"
                           yFract="0.48477846"
                           z3="1.69401"
                           zFract="0.20472591"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.4953"
                           xFract="0.62169418"
                           y3="3.24924"
                           yFract="0.36759296"
                           z3="2.60283"
                           zFract="0.31455938"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48627"
                           xFract="0.84693656"
                           y3="4.32827"
                           yFract="0.48966576"
                           z3="3.96154"
                           zFract="0.47876334"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80661"
                           xFract="0.65691329"
                           y3="3.24713"
                           yFract="0.36735425"
                           z3="5.32411"
                           zFract="0.64343378"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54655"
                           xFract="0.85375615"
                           y3="4.28792"
                           yFract="0.48510089"
                           z3="6.97819"
                           zFract="0.84333404"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03553"
                           xFract="0.68281147"
                           y3="5.86562"
                           yFract="0.66358921"
                           z3="0.11339"
                           zFract="0.0137035"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12403"
                           xFract="0.80595563"
                           y3="7.25782"
                           yFract="0.82109156"
                           z3="1.49774"
                           zFract="0.18100612"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69817"
                           xFract="0.64464526"
                           y3="5.83247"
                           yFract="0.65983889"
                           z3="2.61216"
                           zFract="0.31568694"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32769"
                           xFract="0.82899609"
                           y3="7.03466"
                           yFract="0.79584502"
                           z3="4.06525"
                           zFract="0.49129698"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94678"
                           xFract="0.672771"
                           y3="5.78238"
                           yFract="0.65417211"
                           z3="5.5523"
                           zFract="0.67101119"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.75431"
                           xFract="0.87726045"
                           y3="7.16554"
                           yFract="0.81065174"
                           z3="6.94542"
                           zFract="0.83937369"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.415">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.60962"
                           xFract="0.97402337"
                           y3="8.77827"
                           yFract="0.99310308"
                           z3="0.20158"
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                     <atom elementType="Cu"
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                           x3="1.45691"
                           xFract="0.16482312"
                           y3="1.28778"
                           yFract="0.1456891"
                           z3="1.46038"
                           zFract="0.17649106"/>
                     <atom elementType="Cu"
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                           x3="8.57516"
                           xFract="0.97012484"
                           y3="0.02158"
                           yFract="0.00244139"
                           z3="2.72426"
                           zFract="0.32923454"/>
                     <atom elementType="Cu"
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                           xFract="0.1676616"
                           y3="1.30473"
                           yFract="0.14760669"
                           z3="4.39762"
                           zFract="0.53146484"/>
                     <atom elementType="Cu"
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                           x3="8.38539"
                           xFract="0.94865579"
                           y3="0.05066"
                           yFract="0.00573127"
                           z3="5.28651"
                           zFract="0.63888972"/>
                     <atom elementType="Cu"
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                           x3="1.08558"
                           xFract="0.12281382"
                           y3="1.42048"
                           yFract="0.16070172"
                           z3="6.80505"
                           zFract="0.82240958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8198"
                           xFract="0.99780145"
                           y3="2.92555"
                           yFract="0.33097327"
                           z3="0.12359"
                           zFract="0.0149362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56814"
                           xFract="0.17740679"
                           y3="4.29722"
                           yFract="0.48615301"
                           z3="1.37196"
                           zFract="0.16580525"/>
                     <atom elementType="Cu"
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                           x3="0.13167"
                           xFract="0.01489609"
                           y3="2.60958"
                           yFract="0.29522696"
                           z3="2.85611"
                           zFract="0.34516899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6323"
                           xFract="0.18466533"
                           y3="4.07514"
                           yFract="0.46102866"
                           z3="4.09536"
                           zFract="0.49493586"/>
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                           id="a11"
                           x3="0.10331"
                           xFract="0.01168766"
                           y3="3.12154"
                           yFract="0.35314601"
                           z3="5.42963"
                           zFract="0.65618617"/>
                     <atom elementType="Cu"
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                           x3="1.36807"
                           xFract="0.15477247"
                           y3="4.29873"
                           yFract="0.48632384"
                           z3="6.99926"
                           zFract="0.84588041"/>
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                           xFract="0.01278052"
                           y3="5.9659"
                           yFract="0.67493409"
                           z3="0.21799"
                           zFract="0.02634471"/>
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                           xFract="0.19465602"
                           y3="7.61298"
                           yFract="0.86127151"
                           z3="1.41035"
                           zFract="0.17044479"/>
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                           xFract="0.03543067"
                           y3="5.92429"
                           yFract="0.67022667"
                           z3="2.79494"
                           zFract="0.33777642"/>
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                           yFract="0.85928944"
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                           y3="7.69025"
                           yFract="0.87001322"
                           z3="7.11832"
                           zFract="0.86026915"/>
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                           xFract="0.35312225"
                           y3="0.00719"
                           yFract="0.00081342"
                           z3="8.2150"
                           zFract="0.99280603"/>
                     <atom elementType="Cu"
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                           xFract="0.53751493"
                           y3="1.36953"
                           yFract="0.15493764"
                           z3="1.0522"
                           zFract="0.12716135"/>
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                           id="a21"
                           x3="3.17873"
                           xFract="0.35961602"
                           y3="0.04228"
                           yFract="0.00478322"
                           z3="2.82435"
                           zFract="0.3413307"/>
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                           x3="4.58567"
                           xFract="0.51878593"
                           y3="1.50302"
                           yFract="0.17003963"
                           z3="4.1612"
                           zFract="0.50289281"/>
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                           id="a23"
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                           xFract="0.34845668"
                           y3="0.05328"
                           yFract="0.00602767"
                           z3="5.65848"
                           zFract="0.68384334"/>
                     <atom elementType="Cu"
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                           xFract="0.54294866"
                           y3="1.62971"
                           yFract="0.18437232"
                           z3="6.81349"
                           zFract="0.82342958"/>
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                           y3="2.65992"
                           yFract="0.30092202"
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                           zFract="0.00759802"/>
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                           xFract="0.45639138"
                           y3="4.84018"
                           yFract="0.54757915"
                           z3="1.42411"
                           zFract="0.17210773"/>
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                           xFract="0.34481949"
                           y3="2.5699"
                           yFract="0.29073788"
                           z3="2.59686"
                           zFract="0.31383789"/>
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                           xFract="0.47147753"
                           y3="4.62925"
                           yFract="0.52371622"
                           z3="4.2214"
                           zFract="0.51016815"/>
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                           yFract="0.31860455"
                           z3="5.58379"
                           zFract="0.67481685"/>
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                           xFract="0.48758866"
                           y3="4.45739"
                           yFract="0.50427336"
                           z3="6.98456"
                           zFract="0.84410387"/>
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                           xFract="0.32154824"
                           y3="6.04814"
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                           z3="7.97321"
                           zFract="0.96358503"/>
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                           y3="7.3924"
                           yFract="0.83631686"
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;;;;s2s4;s21;s4s6s19s22;s22s23;s2s8s20;s8;s2s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s32s34;s3s5s22s38;s34s36s37;s5s24;s24s30s42;s7;s20s22s26s27s28s40s44;s44s45;s22s24s28s30s40s42s46;s42s43s47;s26s32;s1s39s49;s26s28s32s34s44s45s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.416">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61241"
                           xFract="0.97433901"
                           y3="8.77475"
                           yFract="0.99270485"
                           z3="0.20886"
                           zFract="0.02524132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45399"
                           xFract="0.16449277"
                           y3="1.28497"
                           yFract="0.1453712"
                           z3="1.48691"
                           zFract="0.17969729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57808"
                           xFract="0.97045519"
                           y3="0.02478"
                           yFract="0.00280341"
                           z3="2.73243"
                           zFract="0.33022191"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47218"
                           xFract="0.16655064"
                           y3="1.32732"
                           yFract="0.15016234"
                           z3="4.38577"
                           zFract="0.53003273"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.38836"
                           xFract="0.94899179"
                           y3="0.05809"
                           yFract="0.00657184"
                           z3="5.29106"
                           zFract="0.6394396"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.0937"
                           xFract="0.12373245"
                           y3="1.41973"
                           yFract="0.16061687"
                           z3="6.79826"
                           zFract="0.82158899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82352"
                           xFract="0.9982223"
                           y3="2.91295"
                           yFract="0.32954781"
                           z3="0.11645"
                           zFract="0.01407331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55477"
                           xFract="0.17589421"
                           y3="4.29562"
                           yFract="0.485972"
                           z3="1.37075"
                           zFract="0.16565902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13369"
                           xFract="0.01512461"
                           y3="2.60164"
                           yFract="0.29432869"
                           z3="2.87401"
                           zFract="0.34733225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64461"
                           xFract="0.18605799"
                           y3="4.07579"
                           yFract="0.4611022"
                           z3="4.09304"
                           zFract="0.49465548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09166"
                           xFract="0.01036968"
                           y3="3.1209"
                           yFract="0.3530736"
                           z3="5.4419"
                           zFract="0.65766904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36562"
                           xFract="0.1544953"
                           y3="4.29818"
                           yFract="0.48626162"
                           z3="6.98901"
                           zFract="0.84464167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11457"
                           xFract="0.01296153"
                           y3="5.96797"
                           yFract="0.67516827"
                           z3="0.22415"
                           zFract="0.02708916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73243"
                           xFract="0.19599324"
                           y3="7.60795"
                           yFract="0.86070246"
                           z3="1.41756"
                           zFract="0.17131614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31195"
                           xFract="0.03529152"
                           y3="5.92018"
                           yFract="0.66976169"
                           z3="2.79499"
                           zFract="0.33778246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42035"
                           xFract="0.16068701"
                           y3="7.57721"
                           yFract="0.85722478"
                           z3="4.27188"
                           zFract="0.5162688"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28387"
                           xFract="0.03211478"
                           y3="5.75757"
                           yFract="0.6513653"
                           z3="5.56104"
                           zFract="0.67206744"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39396"
                           xFract="0.15770146"
                           y3="7.68461"
                           yFract="0.86937516"
                           z3="7.10803"
                           zFract="0.85902557"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12193"
                           xFract="0.35319013"
                           y3="0.00863"
                           yFract="0.00097633"
                           z3="8.20597"
                           zFract="0.99171473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75995"
                           xFract="0.53850257"
                           y3="1.37949"
                           yFract="0.15606444"
                           z3="1.05191"
                           zFract="0.1271263"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17604"
                           xFract="0.3593117"
                           y3="0.06263"
                           yFract="0.00708546"
                           z3="2.83158"
                           zFract="0.34220447"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5814"
                           xFract="0.51830286"
                           y3="1.50383"
                           yFract="0.17013127"
                           z3="4.1495"
                           zFract="0.50147884"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07922"
                           xFract="0.34835826"
                           y3="0.06234"
                           yFract="0.00705265"
                           z3="5.66152"
                           zFract="0.68421074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.79077"
                           xFract="0.5419893"
                           y3="1.63027"
                           yFract="0.18443568"
                           z3="6.80537"
                           zFract="0.82244825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05741"
                           xFract="0.34589085"
                           y3="2.65983"
                           yFract="0.30091184"
                           z3="0.06031"
                           zFract="0.00728863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02831"
                           xFract="0.45573069"
                           y3="4.83967"
                           yFract="0.54752146"
                           z3="1.40817"
                           zFract="0.17018134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04723"
                           xFract="0.34473917"
                           y3="2.58654"
                           yFract="0.2926204"
                           z3="2.60901"
                           zFract="0.31530625"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16351"
                           xFract="0.47102614"
                           y3="4.63595"
                           yFract="0.52447421"
                           z3="4.21445"
                           zFract="0.50932823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94663"
                           xFract="0.33335809"
                           y3="2.81079"
                           yFract="0.31799024"
                           z3="5.5837"
                           zFract="0.67480597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3058"
                           xFract="0.48712369"
                           y3="4.44748"
                           yFract="0.50315222"
                           z3="6.9950"
                           zFract="0.84536557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83833"
                           xFract="0.3211059"
                           y3="6.06109"
                           yFract="0.68570312"
                           z3="7.97493"
                           zFract="0.96379289"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33126"
                           xFract="0.49000403"
                           y3="7.37949"
                           yFract="0.83485633"
                           z3="1.24224"
                           zFract="0.15012822"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81397"
                           xFract="0.31835"
                           y3="6.25268"
                           yFract="0.70737808"
                           z3="2.82765"
                           zFract="0.34172952"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41907"
                           xFract="0.49993815"
                           y3="7.12774"
                           yFract="0.80637535"
                           z3="4.1733"
                           zFract="0.50435513"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77787"
                           xFract="0.31426594"
                           y3="5.94396"
                           yFract="0.67245197"
                           z3="5.64652"
                           zFract="0.68239794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61432"
                           xFract="0.52202716"
                           y3="7.41528"
                           yFract="0.83890532"
                           z3="6.7748"
                           zFract="0.81875378"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09541"
                           xFract="0.68958581"
                           y3="8.70541"
                           yFract="0.98486028"
                           z3="7.99269"
                           zFract="0.96593924"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09474"
                           xFract="0.80264199"
                           y3="1.54896"
                           yFract="0.17523691"
                           z3="1.26826"
                           zFract="0.15327282"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83385"
                           xFract="0.65999501"
                           y3="8.7780"
                           yFract="0.99307253"
                           z3="2.76948"
                           zFract="0.33469951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1556"
                           xFract="0.80952721"
                           y3="1.62209"
                           yFract="0.18351026"
                           z3="3.93526"
                           zFract="0.47558732"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93463"
                           xFract="0.67139645"
                           y3="8.73317"
                           yFract="0.98800083"
                           z3="5.47604"
                           zFract="0.66179495"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17084"
                           xFract="0.81125134"
                           y3="1.71442"
                           yFract="0.19395573"
                           z3="6.85978"
                           zFract="0.82902385"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88145"
                           xFract="0.66538009"
                           y3="3.30394"
                           yFract="0.37378128"
                           z3="8.2116"
                           zFract="0.99239513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55101"
                           xFract="0.85426072"
                           y3="4.26195"
                           yFract="0.48216285"
                           z3="1.68497"
                           zFract="0.2036334"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51116"
                           xFract="0.62348845"
                           y3="3.24428"
                           yFract="0.36703182"
                           z3="2.61508"
                           zFract="0.31603983"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4840"
                           xFract="0.84667975"
                           y3="4.33661"
                           yFract="0.49060928"
                           z3="3.96563"
                           zFract="0.47925762"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80846"
                           xFract="0.65712259"
                           y3="3.23218"
                           yFract="0.36566293"
                           z3="5.34205"
                           zFract="0.64560188"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53226"
                           xFract="0.8521395"
                           y3="4.34741"
                           yFract="0.49183111"
                           z3="6.98446"
                           zFract="0.84409179"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02778"
                           xFract="0.68193469"
                           y3="5.86995"
                           yFract="0.66407907"
                           z3="0.12626"
                           zFract="0.01525888"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.14153"
                           xFract="0.80793544"
                           y3="7.2473"
                           yFract="0.81990141"
                           z3="1.48608"
                           zFract="0.17959698"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6855"
                           xFract="0.64321188"
                           y3="5.79496"
                           yFract="0.65559531"
                           z3="2.59726"
                           zFract="0.31388623"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30662"
                           xFract="0.8266124"
                           y3="7.0493"
                           yFract="0.79750128"
                           z3="4.07391"
                           zFract="0.49234357"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95818"
                           xFract="0.67406071"
                           y3="5.77938"
                           yFract="0.65383271"
                           z3="5.56427"
                           zFract="0.6724578"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.74391"
                           xFract="0.87608388"
                           y3="7.15249"
                           yFract="0.80917537"
                           z3="6.93984"
                           zFract="0.83869933"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;;;;s2s4;s21;s4s6s19s22;s22s23;s2s8s20;s8;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s32s34;s3s5s22s38;s34s36s37;s5s24;s24s30s42;s7;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s42s43s47;s26s32;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.417">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61534"
                           xFract="0.97467048"
                           y3="8.77198"
                           yFract="0.99239148"
                           z3="0.21612"
                           zFract="0.02611871"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45117"
                           xFract="0.16417374"
                           y3="1.28163"
                           yFract="0.14499334"
                           z3="1.51229"
                           zFract="0.18276453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58139"
                           xFract="0.97082965"
                           y3="0.02752"
                           yFract="0.00311339"
                           z3="2.74099"
                           zFract="0.33125641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46244"
                           xFract="0.16544873"
                           y3="1.34971"
                           yFract="0.15269537"
                           z3="4.37258"
                           zFract="0.52843869"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.39207"
                           xFract="0.94941151"
                           y3="0.06552"
                           yFract="0.00741241"
                           z3="5.29646"
                           zFract="0.6400922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.1027"
                           xFract="0.12475064"
                           y3="1.41834"
                           yFract="0.16045961"
                           z3="6.79239"
                           zFract="0.82087958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82739"
                           xFract="0.99866012"
                           y3="2.89931"
                           yFract="0.32800468"
                           z3="0.10966"
                           zFract="0.01325272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54163"
                           xFract="0.17440766"
                           y3="4.2940"
                           yFract="0.48578873"
                           z3="1.3699"
                           zFract="0.1655563"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13562"
                           xFract="0.01534296"
                           y3="2.59482"
                           yFract="0.29355713"
                           z3="2.89119"
                           zFract="0.34940851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65773"
                           xFract="0.18754228"
                           y3="4.07835"
                           yFract="0.46139182"
                           z3="4.08934"
                           zFract="0.49420833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07824"
                           xFract="0.00885145"
                           y3="3.11868"
                           yFract="0.35282245"
                           z3="5.45435"
                           zFract="0.65917366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36482"
                           xFract="0.15440479"
                           y3="4.29737"
                           yFract="0.48616998"
                           z3="6.97982"
                           zFract="0.84353103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11665"
                           xFract="0.01319685"
                           y3="5.96937"
                           yFract="0.67532666"
                           z3="0.23096"
                           zFract="0.02791217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74225"
                           xFract="0.19710419"
                           y3="7.60313"
                           yFract="0.86015716"
                           z3="1.42397"
                           zFract="0.17209081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31026"
                           xFract="0.03510033"
                           y3="5.91607"
                           yFract="0.66929672"
                           z3="2.79507"
                           zFract="0.33779213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42482"
                           xFract="0.16119271"
                           y3="7.5594"
                           yFract="0.8552099"
                           z3="4.26547"
                           zFract="0.51549414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28769"
                           xFract="0.03254694"
                           y3="5.75325"
                           yFract="0.65087657"
                           z3="5.55918"
                           zFract="0.67184266"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38899"
                           xFract="0.15713919"
                           y3="7.67879"
                           yFract="0.86871673"
                           z3="7.09588"
                           zFract="0.85755721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12241"
                           xFract="0.35324443"
                           y3="0.01173"
                           yFract="0.00132704"
                           z3="8.19598"
                           zFract="0.99050741"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.76801"
                           xFract="0.53941442"
                           y3="1.38934"
                           yFract="0.15717879"
                           z3="1.0529"
                           zFract="0.12724595"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1733"
                           xFract="0.35900172"
                           y3="0.08317"
                           yFract="0.00940919"
                           z3="2.83922"
                           zFract="0.34312778"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57693"
                           xFract="0.51779716"
                           y3="1.50473"
                           yFract="0.17023309"
                           z3="4.13827"
                           zFract="0.50012166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07855"
                           xFract="0.34828246"
                           y3="0.07161"
                           yFract="0.00810138"
                           z3="5.66432"
                           zFract="0.68454913"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78067"
                           xFract="0.54084667"
                           y3="1.63022"
                           yFract="0.18443002"
                           z3="6.79727"
                           zFract="0.82146934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07019"
                           xFract="0.34733668"
                           y3="2.66053"
                           yFract="0.30099103"
                           z3="0.05703"
                           zFract="0.00689224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.02191"
                           xFract="0.45500665"
                           y3="4.8370"
                           yFract="0.54721939"
                           z3="1.39071"
                           zFract="0.16807124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04683"
                           xFract="0.34469391"
                           y3="2.6044"
                           yFract="0.29464093"
                           z3="2.62169"
                           zFract="0.31683867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15937"
                           xFract="0.47055777"
                           y3="4.64181"
                           yFract="0.52513716"
                           z3="4.20693"
                           zFract="0.50841941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95907"
                           xFract="0.33476545"
                           y3="2.8052"
                           yFract="0.31735783"
                           z3="5.58446"
                           zFract="0.67489782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30116"
                           xFract="0.48659875"
                           y3="4.4378"
                           yFract="0.50205711"
                           z3="7.00471"
                           zFract="0.84653906"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83412"
                           xFract="0.32062961"
                           y3="6.07407"
                           yFract="0.68717157"
                           z3="7.97832"
                           zFract="0.96420258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33506"
                           xFract="0.49043393"
                           y3="7.3663"
                           yFract="0.83336411"
                           z3="1.25046"
                           zFract="0.15112163"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81911"
                           xFract="0.3189315"
                           y3="6.24326"
                           yFract="0.70631237"
                           z3="2.81553"
                           zFract="0.34026478"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41046"
                           xFract="0.49896408"
                           y3="7.12889"
                           yFract="0.80650545"
                           z3="4.17557"
                           zFract="0.50462947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7814"
                           xFract="0.31466529"
                           y3="5.94288"
                           yFract="0.67232979"
                           z3="5.6515"
                           zFract="0.68299979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61199"
                           xFract="0.52176357"
                           y3="7.40351"
                           yFract="0.83757376"
                           z3="6.76984"
                           zFract="0.81815435"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10787"
                           xFract="0.69099544"
                           y3="8.70278"
                           yFract="0.98456275"
                           z3="7.98565"
                           zFract="0.96508843"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0872"
                           xFract="0.80178898"
                           y3="1.56615"
                           yFract="0.17718165"
                           z3="1.26696"
                           zFract="0.15311571"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83437"
                           xFract="0.66005384"
                           y3="8.77683"
                           yFract="0.99294017"
                           z3="2.77289"
                           zFract="0.33511162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15651"
                           xFract="0.80963016"
                           y3="1.61904"
                           yFract="0.1831652"
                           z3="3.94257"
                           zFract="0.47647076"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91871"
                           xFract="0.66959539"
                           y3="8.72141"
                           yFract="0.98667039"
                           z3="5.48492"
                           zFract="0.66286813"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19921"
                           xFract="0.81446089"
                           y3="1.7114"
                           yFract="0.19361407"
                           z3="6.84594"
                           zFract="0.82735125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88296"
                           xFract="0.66555092"
                           y3="3.31944"
                           yFract="0.37553482"
                           z3="8.19141"
                           zFract="0.98995511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52978"
                           xFract="0.85185893"
                           y3="4.25134"
                           yFract="0.48096252"
                           z3="1.67768"
                           zFract="0.20275238"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51994"
                           xFract="0.62448175"
                           y3="3.24108"
                           yFract="0.3666698"
                           z3="2.62151"
                           zFract="0.31681691"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48248"
                           xFract="0.84650779"
                           y3="4.34227"
                           yFract="0.49124961"
                           z3="3.96935"
                           zFract="0.4797072"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81004"
                           xFract="0.65730134"
                           y3="3.22497"
                           yFract="0.36484725"
                           z3="5.35165"
                           zFract="0.64676207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5252"
                           xFract="0.85134079"
                           y3="4.37969"
                           yFract="0.49548301"
                           z3="6.98658"
                           zFract="0.84434799"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0226"
                           xFract="0.68134867"
                           y3="5.87033"
                           yFract="0.66412206"
                           z3="0.13018"
                           zFract="0.01573262"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1533"
                           xFract="0.809267"
                           y3="7.24329"
                           yFract="0.81944775"
                           z3="1.48076"
                           zFract="0.17895404"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68087"
                           xFract="0.64268808"
                           y3="5.77557"
                           yFract="0.65340168"
                           z3="2.5921"
                           zFract="0.31326263"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29649"
                           xFract="0.82546637"
                           y3="7.05708"
                           yFract="0.79838144"
                           z3="4.07804"
                           zFract="0.49284269"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96447"
                           xFract="0.67477231"
                           y3="5.77713"
                           yFract="0.65357816"
                           z3="5.57112"
                           zFract="0.67328564"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.73595"
                           xFract="0.87518335"
                           y3="7.1462"
                           yFract="0.80846377"
                           z3="6.93533"
                           zFract="0.83815429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;;;;s2s4;s21;s4s6s19s22;s22s23;s2s8s20;s8;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s32s34;s3s5s22s38;s34s36s37;s5s24;s24s30s42;s7;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.418">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61844"
                           xFract="0.97502119"
                           y3="8.76999"
                           yFract="0.99216635"
                           z3="0.22332"
                           zFract="0.02698885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44859"
                           xFract="0.16388186"
                           y3="1.2778"
                           yFract="0.14456005"
                           z3="1.53633"
                           zFract="0.18566983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58501"
                           xFract="0.97123919"
                           y3="0.02973"
                           yFract="0.00336341"
                           z3="2.74988"
                           zFract="0.33233079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45302"
                           xFract="0.16438303"
                           y3="1.37163"
                           yFract="0.15517522"
                           z3="4.35831"
                           zFract="0.52671412"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.39652"
                           xFract="0.94991494"
                           y3="0.07281"
                           yFract="0.00823714"
                           z3="5.30268"
                           zFract="0.64084391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.1126"
                           xFract="0.12587064"
                           y3="1.41627"
                           yFract="0.16022543"
                           z3="6.78747"
                           zFract="0.82028499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83137"
                           xFract="0.99911039"
                           y3="2.88479"
                           yFract="0.32636201"
                           z3="0.1032"
                           zFract="0.01247201"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52879"
                           xFract="0.17295504"
                           y3="4.29228"
                           yFract="0.48559414"
                           z3="1.36937"
                           zFract="0.16549225"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13725"
                           xFract="0.01552736"
                           y3="2.58942"
                           yFract="0.29294622"
                           z3="2.90746"
                           zFract="0.35137478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67141"
                           xFract="0.18908993"
                           y3="4.08275"
                           yFract="0.4618896"
                           z3="4.08449"
                           zFract="0.49362219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06316"
                           xFract="0.00714542"
                           y3="3.11505"
                           yFract="0.35241178"
                           z3="5.4668"
                           zFract="0.66067827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36574"
                           xFract="0.15450887"
                           y3="4.29629"
                           yFract="0.4860478"
                           z3="6.97182"
                           zFract="0.84256421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11919"
                           xFract="0.0134842"
                           y3="5.97014"
                           yFract="0.67541377"
                           z3="0.23835"
                           zFract="0.02880527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7500"
                           xFract="0.19798097"
                           y3="7.5987"
                           yFract="0.85965599"
                           z3="1.4295"
                           zFract="0.17275913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30803"
                           xFract="0.03484804"
                           y3="5.91196"
                           yFract="0.66883175"
                           z3="2.7952"
                           zFract="0.33780784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42914"
                           xFract="0.16168144"
                           y3="7.54218"
                           yFract="0.85326177"
                           z3="4.2592"
                           zFract="0.51473639"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29074"
                           xFract="0.03289199"
                           y3="5.74944"
                           yFract="0.65044554"
                           z3="5.5560"
                           zFract="0.67145835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38309"
                           xFract="0.15647171"
                           y3="7.67288"
                           yFract="0.86804812"
                           z3="7.08195"
                           zFract="0.85587373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1228"
                           xFract="0.35328855"
                           y3="0.01636"
                           yFract="0.00185084"
                           z3="8.18522"
                           zFract="0.98920703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7753"
                           xFract="0.54023915"
                           y3="1.39896"
                           yFract="0.15826712"
                           z3="1.0551"
                           zFract="0.12751183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17052"
                           xFract="0.35868721"
                           y3="0.10367"
                           yFract="0.01172839"
                           z3="2.84715"
                           zFract="0.34408615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57243"
                           xFract="0.51728807"
                           y3="1.50575"
                           yFract="0.17034848"
                           z3="4.12765"
                           zFract="0.4988382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07799"
                           xFract="0.34821911"
                           y3="0.08104"
                           yFract="0.00916822"
                           z3="5.66678"
                           zFract="0.68484642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76926"
                           xFract="0.53955583"
                           y3="1.62949"
                           yFract="0.18434743"
                           z3="6.78933"
                           zFract="0.82050977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08194"
                           xFract="0.34866598"
                           y3="2.66202"
                           yFract="0.3011596"
                           z3="0.05314"
                           zFract="0.00642212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01501"
                           xFract="0.45422604"
                           y3="4.83205"
                           yFract="0.54665939"
                           z3="1.37178"
                           zFract="0.1657835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04674"
                           xFract="0.34468373"
                           y3="2.62344"
                           yFract="0.29679497"
                           z3="2.6347"
                           zFract="0.31841096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1552"
                           xFract="0.47008601"
                           y3="4.64674"
                           yFract="0.5256949"
                           z3="4.19892"
                           zFract="0.50745138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97213"
                           xFract="0.33624296"
                           y3="2.7995"
                           yFract="0.31671298"
                           z3="5.58603"
                           zFract="0.67508756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29581"
                           xFract="0.4859935"
                           y3="4.42855"
                           yFract="0.50101064"
                           z3="7.01355"
                           zFract="0.84760739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82962"
                           xFract="0.32012052"
                           y3="6.08699"
                           yFract="0.68863324"
                           z3="7.98331"
                           zFract="0.96480564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33995"
                           xFract="0.49098714"
                           y3="7.35312"
                           yFract="0.83187304"
                           z3="1.25885"
                           zFract="0.15213559"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82371"
                           xFract="0.31945191"
                           y3="6.23176"
                           yFract="0.70501136"
                           z3="2.80415"
                           zFract="0.33888947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40265"
                           xFract="0.49808052"
                           y3="7.13162"
                           yFract="0.8068143"
                           z3="4.17881"
                           zFract="0.50502103"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78465"
                           xFract="0.31503297"
                           y3="5.94213"
                           yFract="0.67224494"
                           z3="5.65574"
                           zFract="0.68351221"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60822"
                           xFract="0.52133706"
                           y3="7.38978"
                           yFract="0.83602045"
                           z3="6.76574"
                           zFract="0.81765885"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12068"
                           xFract="0.69244466"
                           y3="8.69986"
                           yFract="0.9842324"
                           z3="7.97951"
                           zFract="0.9643464"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08073"
                           xFract="0.80105701"
                           y3="1.58384"
                           yFract="0.17918296"
                           z3="1.26641"
                           zFract="0.15304924"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83478"
                           xFract="0.66010022"
                           y3="8.7752"
                           yFract="0.99275576"
                           z3="2.77647"
                           zFract="0.33554427"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15642"
                           xFract="0.80961997"
                           y3="1.61656"
                           yFract="0.18288464"
                           z3="3.95064"
                           zFract="0.47744604"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90375"
                           xFract="0.66790294"
                           y3="8.71005"
                           yFract="0.98538521"
                           z3="5.49262"
                           zFract="0.66379869"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22904"
                           xFract="0.81783562"
                           y3="1.70833"
                           yFract="0.19326676"
                           z3="6.83163"
                           zFract="0.82562185"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88441"
                           xFract="0.66571496"
                           y3="3.33437"
                           yFract="0.37722388"
                           z3="8.17289"
                           zFract="0.98771692"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50859"
                           xFract="0.84946166"
                           y3="4.24134"
                           yFract="0.4798312"
                           z3="1.66861"
                           zFract="0.20165625"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.52911"
                           xFract="0.62551917"
                           y3="3.23741"
                           yFract="0.36625461"
                           z3="2.62813"
                           zFract="0.31761696"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48072"
                           xFract="0.84630868"
                           y3="4.34889"
                           yFract="0.49199854"
                           z3="3.9741"
                           zFract="0.48028125"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81205"
                           xFract="0.65752873"
                           y3="3.21808"
                           yFract="0.36406777"
                           z3="5.36153"
                           zFract="0.6479561"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51847"
                           xFract="0.85057941"
                           y3="4.41341"
                           yFract="0.49929782"
                           z3="6.98808"
                           zFract="0.84452927"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01654"
                           xFract="0.68066309"
                           y3="5.86958"
                           yFract="0.66403722"
                           z3="0.13239"
                           zFract="0.01599971"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16689"
                           xFract="0.81080447"
                           y3="7.2401"
                           yFract="0.81908686"
                           z3="1.4760"
                           zFract="0.17837878"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6775"
                           xFract="0.64230682"
                           y3="5.75603"
                           yFract="0.65119108"
                           z3="2.58853"
                           zFract="0.31283119"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28669"
                           xFract="0.82435768"
                           y3="7.06511"
                           yFract="0.79928989"
                           z3="4.08197"
                           zFract="0.49331764"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97099"
                           xFract="0.67550993"
                           y3="5.77435"
                           yFract="0.65326366"
                           z3="5.57843"
                           zFract="0.67416908"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.72631"
                           xFract="0.87409276"
                           y3="7.14009"
                           yFract="0.80777253"
                           z3="6.92974"
                           zFract="0.83747872"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;s17;;;s2s4;s21;s4s6s19s22;s22s23;s2s8s20;s8;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s32s34;s3s5s22s38;s34s36s37;s5s24;s24s30s42;s7;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.419">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62176"
                           xFract="0.97539679"
                           y3="8.76881"
                           yFract="0.99203285"
                           z3="0.23038"
                           zFract="0.02784208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44634"
                           xFract="0.16362731"
                           y3="1.27356"
                           yFract="0.14408037"
                           z3="1.55886"
                           zFract="0.18839265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58886"
                           xFract="0.97167475"
                           y3="0.03136"
                           yFract="0.00354782"
                           z3="2.7591"
                           zFract="0.33344505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44413"
                           xFract="0.16337729"
                           y3="1.39279"
                           yFract="0.15756909"
                           z3="4.34326"
                           zFract="0.52489528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.40172"
                           xFract="0.95050323"
                           y3="0.07981"
                           yFract="0.00902906"
                           z3="5.30967"
                           zFract="0.64168867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12341"
                           xFract="0.1270936"
                           y3="1.41352"
                           yFract="0.15991432"
                           z3="6.7835"
                           zFract="0.8198052"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8354"
                           xFract="0.99956631"
                           y3="2.86957"
                           yFract="0.32464014"
                           z3="0.09706"
                           zFract="0.01172998"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51632"
                           xFract="0.17154429"
                           y3="4.29042"
                           yFract="0.48538372"
                           z3="1.36916"
                           zFract="0.16546687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13834"
                           xFract="0.01565068"
                           y3="2.58574"
                           yFract="0.29252989"
                           z3="2.92259"
                           zFract="0.35320328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68538"
                           xFract="0.19067038"
                           y3="4.0889"
                           yFract="0.46258536"
                           z3="4.07873"
                           zFract="0.49292608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0466"
                           xFract="0.00527195"
                           y3="3.11015"
                           yFract="0.35185743"
                           z3="5.47909"
                           zFract="0.66216355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36842"
                           xFract="0.15481207"
                           y3="4.29492"
                           yFract="0.48589281"
                           z3="6.96513"
                           zFract="0.8417557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12217"
                           xFract="0.01382133"
                           y3="5.97033"
                           yFract="0.67543526"
                           z3="0.2462"
                           zFract="0.02975397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75564"
                           xFract="0.19861903"
                           y3="7.59483"
                           yFract="0.85921817"
                           z3="1.43407"
                           zFract="0.17331142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30522"
                           xFract="0.03453014"
                           y3="5.90784"
                           yFract="0.66836564"
                           z3="2.79537"
                           zFract="0.33782839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43332"
                           xFract="0.16215433"
                           y3="7.52575"
                           yFract="0.85140301"
                           z3="4.2531"
                           zFract="0.51399919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29297"
                           xFract="0.03314428"
                           y3="5.74619"
                           yFract="0.65007786"
                           z3="5.55147"
                           zFract="0.67091088"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37627"
                           xFract="0.15570015"
                           y3="7.66695"
                           yFract="0.86737724"
                           z3="7.0663"
                           zFract="0.85398238"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12314"
                           xFract="0.35332702"
                           y3="0.02239"
                           yFract="0.00253303"
                           z3="8.17388"
                           zFract="0.98783656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78175"
                           xFract="0.54096885"
                           y3="1.40824"
                           yFract="0.15931698"
                           z3="1.05843"
                           zFract="0.12791427"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1677"
                           xFract="0.35836818"
                           y3="0.12388"
                           yFract="0.01401479"
                           z3="2.85526"
                           zFract="0.34506626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56804"
                           xFract="0.51679142"
                           y3="1.50691"
                           yFract="0.17047971"
                           z3="4.11779"
                           zFract="0.49764659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07748"
                           xFract="0.34816141"
                           y3="0.09058"
                           yFract="0.01024749"
                           z3="5.66878"
                           zFract="0.68508813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75685"
                           xFract="0.53815187"
                           y3="1.62802"
                           yFract="0.18418113"
                           z3="6.78171"
                           zFract="0.81958887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09251"
                           xFract="0.34986178"
                           y3="2.66424"
                           yFract="0.30141075"
                           z3="0.04874"
                           zFract="0.00589037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00771"
                           xFract="0.45340017"
                           y3="4.82476"
                           yFract="0.54583466"
                           z3="1.35147"
                           zFract="0.16332898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04698"
                           xFract="0.34471088"
                           y3="2.6436"
                           yFract="0.29907571"
                           z3="2.64787"
                           zFract="0.32000259"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15111"
                           xFract="0.4696233"
                           y3="4.65064"
                           yFract="0.52613612"
                           z3="4.19057"
                           zFract="0.50644226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98566"
                           xFract="0.33777363"
                           y3="2.79378"
                           yFract="0.31606587"
                           z3="5.58829"
                           zFract="0.67536068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2896"
                           xFract="0.48529095"
                           y3="4.41995"
                           yFract="0.5000377"
                           z3="7.02134"
                           zFract="0.84854884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82484"
                           xFract="0.31957975"
                           y3="6.09974"
                           yFract="0.69007567"
                           z3="7.98984"
                           zFract="0.96559481"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34584"
                           xFract="0.49165349"
                           y3="7.34024"
                           yFract="0.8304159"
                           z3="1.26731"
                           zFract="0.15315801"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82776"
                           xFract="0.31991009"
                           y3="6.21817"
                           yFract="0.70347389"
                           z3="2.79364"
                           zFract="0.33761931"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39566"
                           xFract="0.49728973"
                           y3="7.13585"
                           yFract="0.80729285"
                           z3="4.18293"
                           zFract="0.50551895"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78761"
                           xFract="0.31536784"
                           y3="5.94168"
                           yFract="0.67219403"
                           z3="5.65924"
                           zFract="0.68393519"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6030"
                           xFract="0.52074651"
                           y3="7.37418"
                           yFract="0.83425559"
                           z3="6.76267"
                           zFract="0.81728784"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13368"
                           xFract="0.69391537"
                           y3="8.69674"
                           yFract="0.98387943"
                           z3="7.9743"
                           zFract="0.96371675"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07544"
                           xFract="0.80045855"
                           y3="1.60191"
                           yFract="0.18122725"
                           z3="1.26663"
                           zFract="0.15307583"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83511"
                           xFract="0.66013756"
                           y3="8.77307"
                           yFract="0.99251479"
                           z3="2.78014"
                           zFract="0.3359878"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15525"
                           xFract="0.80948761"
                           y3="1.61464"
                           yFract="0.18266742"
                           z3="3.95948"
                           zFract="0.47851438"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88993"
                           xFract="0.66633945"
                           y3="8.69927"
                           yFract="0.98416565"
                           z3="5.49902"
                           zFract="0.66457215"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25993"
                           xFract="0.82133027"
                           y3="1.70519"
                           yFract="0.19291152"
                           z3="6.81698"
                           zFract="0.82385135"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88591"
                           xFract="0.66588466"
                           y3="3.3484"
                           yFract="0.37881113"
                           z3="8.15614"
                           zFract="0.98569263"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48769"
                           xFract="0.84709721"
                           y3="4.23197"
                           yFract="0.47877115"
                           z3="1.65787"
                           zFract="0.20035829"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.53854"
                           xFract="0.626586"
                           y3="3.23326"
                           yFract="0.36578511"
                           z3="2.63494"
                           zFract="0.31843997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47875"
                           xFract="0.84608581"
                           y3="4.35643"
                           yFract="0.49285156"
                           z3="3.97979"
                           zFract="0.4809689"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81445"
                           xFract="0.65780025"
                           y3="3.21159"
                           yFract="0.36333354"
                           z3="5.37161"
                           zFract="0.64917429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5123"
                           xFract="0.84988138"
                           y3="4.44833"
                           yFract="0.50324839"
                           z3="6.98902"
                           zFract="0.84464287"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00961"
                           xFract="0.67987909"
                           y3="5.86778"
                           yFract="0.66383358"
                           z3="0.13288"
                           zFract="0.01605892"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18211"
                           xFract="0.81252633"
                           y3="7.23768"
                           yFract="0.81881308"
                           z3="1.47194"
                           zFract="0.17788812"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67544"
                           xFract="0.64207377"
                           y3="5.73655"
                           yFract="0.64898727"
                           z3="2.58659"
                           zFract="0.31259673"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27727"
                           xFract="0.82329197"
                           y3="7.07335"
                           yFract="0.8002221"
                           z3="4.08563"
                           zFract="0.49375996"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97758"
                           xFract="0.67625547"
                           y3="5.77105"
                           yFract="0.65289032"
                           z3="5.58609"
                           zFract="0.67509481"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.71514"
                           xFract="0.87282907"
                           y3="7.13418"
                           yFract="0.80710392"
                           z3="6.92316"
                           zFract="0.83668351"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;s17;;;s2s4;s21;s4s6s19s22;s19s22s23;s2s8s20;s8s25;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s7s20;s32s34;s3s5s22;s34s36s37;s5s24;s24s30s42;s7;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.420">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62534"
                           xFract="0.9758018"
                           y3="8.76845"
                           yFract="0.99199212"
                           z3="0.23723"
                           zFract="0.02866992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44454"
                           xFract="0.16342367"
                           y3="1.26898"
                           yFract="0.14356222"
                           z3="1.57974"
                           zFract="0.19091606"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59287"
                           xFract="0.97212841"
                           y3="0.03234"
                           yFract="0.00365869"
                           z3="2.7686"
                           zFract="0.33459316"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43603"
                           xFract="0.16246092"
                           y3="1.41295"
                           yFract="0.15984983"
                           z3="4.32779"
                           zFract="0.52302569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.4077"
                           xFract="0.95117976"
                           y3="0.08638"
                           yFract="0.00977234"
                           z3="5.31733"
                           zFract="0.6426144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13515"
                           xFract="0.12842177"
                           y3="1.41009"
                           yFract="0.15952628"
                           z3="6.78049"
                           zFract="0.81944143"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00023"
                           xFract="0.00002602"
                           y3="2.85384"
                           yFract="0.32286057"
                           z3="0.09123"
                           zFract="0.0110254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50429"
                           xFract="0.17018331"
                           y3="4.28836"
                           yFract="0.48515066"
                           z3="1.36925"
                           zFract="0.16547774"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13864"
                           xFract="0.01568462"
                           y3="2.58407"
                           yFract="0.29234096"
                           z3="2.93636"
                           zFract="0.35486743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69938"
                           xFract="0.19225423"
                           y3="4.09669"
                           yFract="0.46346666"
                           z3="4.07231"
                           zFract="0.4921502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02876"
                           xFract="0.00325368"
                           y3="3.10417"
                           yFract="0.3511809"
                           z3="5.49106"
                           zFract="0.66361016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37288"
                           xFract="0.15531663"
                           y3="4.29324"
                           yFract="0.48570275"
                           z3="6.9598"
                           zFract="0.84111155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12558"
                           xFract="0.01420711"
                           y3="5.9700"
                           yFract="0.67539793"
                           z3="0.25437"
                           zFract="0.03074134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75917"
                           xFract="0.19901839"
                           y3="7.59168"
                           yFract="0.8588618"
                           z3="1.43764"
                           zFract="0.17374287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30179"
                           xFract="0.0341421"
                           y3="5.90371"
                           yFract="0.66789841"
                           z3="2.79558"
                           zFract="0.33785377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43739"
                           xFract="0.16261478"
                           y3="7.51024"
                           yFract="0.84964833"
                           z3="4.24721"
                           zFract="0.51328737"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29437"
                           xFract="0.03330266"
                           y3="5.74355"
                           yFract="0.64977919"
                           z3="5.54559"
                           zFract="0.67020027"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36852"
                           xFract="0.15482338"
                           y3="7.66107"
                           yFract="0.86671203"
                           z3="7.04902"
                           zFract="0.85189404"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12346"
                           xFract="0.35336322"
                           y3="0.02967"
                           yFract="0.00335663"
                           z3="8.16215"
                           zFract="0.98641896"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78727"
                           xFract="0.54159334"
                           y3="1.4171"
                           yFract="0.16031933"
                           z3="1.06281"
                           zFract="0.1284436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16483"
                           xFract="0.35804349"
                           y3="0.14355"
                           yFract="0.0162401"
                           z3="2.86342"
                           zFract="0.34605242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56394"
                           xFract="0.51632758"
                           y3="1.50826"
                           yFract="0.17063244"
                           z3="4.10885"
                           zFract="0.49656617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07696"
                           xFract="0.34810258"
                           y3="0.10014"
                           yFract="0.01132904"
                           z3="5.67022"
                           zFract="0.68526216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74378"
                           xFract="0.53667323"
                           y3="1.62573"
                           yFract="0.18392206"
                           z3="6.77456"
                           zFract="0.81872478"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10173"
                           xFract="0.35090486"
                           y3="2.66714"
                           yFract="0.30173883"
                           z3="0.04394"
                           zFract="0.00531027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.00011"
                           xFract="0.45254037"
                           y3="4.81508"
                           yFract="0.54473954"
                           z3="1.32992"
                           zFract="0.1607246"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04756"
                           xFract="0.3447765"
                           y3="2.66475"
                           yFract="0.30146845"
                           z3="2.66099"
                           zFract="0.32158818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14721"
                           xFract="0.46918208"
                           y3="4.65344"
                           yFract="0.52645289"
                           z3="4.18198"
                           zFract="0.50540414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99949"
                           xFract="0.33933825"
                           y3="2.78814"
                           yFract="0.3154278"
                           z3="5.59115"
                           zFract="0.67570632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28239"
                           xFract="0.48447527"
                           y3="4.41223"
                           yFract="0.49916432"
                           z3="7.02792"
                           zFract="0.84934405"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81977"
                           xFract="0.31900617"
                           y3="6.11223"
                           yFract="0.69148869"
                           z3="7.99781"
                           zFract="0.96655801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35264"
                           xFract="0.49242279"
                           y3="7.32791"
                           yFract="0.82902098"
                           z3="1.27577"
                           zFract="0.15418042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83127"
                           xFract="0.32030718"
                           y3="6.20252"
                           yFract="0.70170338"
                           z3="2.78408"
                           zFract="0.33646396"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38947"
                           xFract="0.49658944"
                           y3="7.14151"
                           yFract="0.80793318"
                           z3="4.18781"
                           zFract="0.50610871"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79025"
                           xFract="0.31566651"
                           y3="5.94147"
                           yFract="0.67217027"
                           z3="5.66201"
                           zFract="0.68426996"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59632"
                           xFract="0.51999079"
                           y3="7.35682"
                           yFract="0.83229162"
                           z3="6.76075"
                           zFract="0.8170558"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.14672"
                           xFract="0.69539061"
                           y3="8.69352"
                           yFract="0.98351514"
                           z3="7.97005"
                           zFract="0.96320313"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07145"
                           xFract="0.80000715"
                           y3="1.6202"
                           yFract="0.18329644"
                           z3="1.2676"
                           zFract="0.15319305"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83541"
                           xFract="0.6601715"
                           y3="8.77046"
                           yFract="0.99221952"
                           z3="2.78382"
                           zFract="0.33643254"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15296"
                           xFract="0.80922854"
                           y3="1.61325"
                           yFract="0.18251017"
                           z3="3.96905"
                           zFract="0.47967094"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87736"
                           xFract="0.66491738"
                           y3="8.68924"
                           yFract="0.98303094"
                           z3="5.50402"
                           zFract="0.66517642"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29143"
                           xFract="0.82489392"
                           y3="1.70196"
                           yFract="0.19254611"
                           z3="6.80217"
                           zFract="0.82206152"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88757"
                           xFract="0.66607246"
                           y3="3.36121"
                           yFract="0.38026035"
                           z3="8.1412"
                           zFract="0.98388709"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46733"
                           xFract="0.84479384"
                           y3="4.22326"
                           yFract="0.47778577"
                           z3="1.64556"
                           zFract="0.19887059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.5481"
                           xFract="0.62766755"
                           y3="3.22864"
                           yFract="0.36526244"
                           z3="2.64195"
                           zFract="0.31928715"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4766"
                           xFract="0.84584257"
                           y3="4.36484"
                           yFract="0.493803"
                           z3="3.98628"
                           zFract="0.48175324"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81725"
                           xFract="0.65811702"
                           y3="3.2056"
                           yFract="0.36265588"
                           z3="5.38181"
                           zFract="0.65040699"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50691"
                           xFract="0.8492716"
                           y3="4.48418"
                           yFract="0.50730417"
                           z3="6.98944"
                           zFract="0.84469363"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00186"
                           xFract="0.67900231"
                           y3="5.86506"
                           yFract="0.66352586"
                           z3="0.13173"
                           zFract="0.01591994"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19876"
                           xFract="0.81440998"
                           y3="7.23595"
                           yFract="0.81861736"
                           z3="1.46868"
                           zFract="0.17749414"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67472"
                           xFract="0.64199232"
                           y3="5.71733"
                           yFract="0.64681287"
                           z3="2.58625"
                           zFract="0.31255564"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26828"
                           xFract="0.82227492"
                           y3="7.08175"
                           yFract="0.80117241"
                           z3="4.0890"
                           zFract="0.49416724"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9841"
                           xFract="0.67699309"
                           y3="5.76725"
                           yFract="0.65246042"
                           z3="5.59397"
                           zFract="0.67604713"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.70261"
                           xFract="0.87141153"
                           y3="7.12849"
                           yFract="0.8064602"
                           z3="6.91568"
                           zFract="0.83577953"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s2;s7;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;s17;;;s2s4;s21;s4s6s19s22;s19s22s23;s2s8s20;s8s25;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s20;s32s34;s3s5s22;s34s36s37;s5s24;s24s30s42;s38;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.421">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62921"
                           xFract="0.97623963"
                           y3="8.76892"
                           yFract="0.99204529"
                           z3="0.24379"
                           zFract="0.02946271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44327"
                           xFract="0.16327999"
                           y3="1.26417"
                           yFract="0.14301806"
                           z3="1.59881"
                           zFract="0.19322072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59694"
                           xFract="0.97258886"
                           y3="0.03265"
                           yFract="0.00369376"
                           z3="2.77837"
                           zFract="0.33577389"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42897"
                           xFract="0.16166221"
                           y3="1.43182"
                           yFract="0.16198463"
                           z3="4.31228"
                           zFract="0.52115126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.41446"
                           xFract="0.95194453"
                           y3="0.09237"
                           yFract="0.01045"
                           z3="5.32557"
                           zFract="0.64361023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14781"
                           xFract="0.12985402"
                           y3="1.40599"
                           yFract="0.15906243"
                           z3="6.7784"
                           zFract="0.81918885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0043"
                           xFract="0.00048647"
                           y3="2.83778"
                           yFract="0.32104367"
                           z3="0.08572"
                           zFract="0.0103595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49274"
                           xFract="0.16887663"
                           y3="4.28603"
                           yFract="0.48488707"
                           z3="1.36962"
                           zFract="0.16552246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13786"
                           xFract="0.01559637"
                           y3="2.58471"
                           yFract="0.29241336"
                           z3="2.94851"
                           zFract="0.35633579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71315"
                           xFract="0.19381205"
                           y3="4.10605"
                           yFract="0.46452557"
                           z3="4.06548"
                           zFract="0.49132478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00988"
                           xFract="0.00111774"
                           y3="3.09734"
                           yFract="0.35040821"
                           z3="5.50255"
                           zFract="0.66499876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37907"
                           xFract="0.15601692"
                           y3="4.29124"
                           yFract="0.48547648"
                           z3="6.95587"
                           zFract="0.8406366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12936"
                           xFract="0.01463475"
                           y3="5.96921"
                           yFract="0.67530855"
                           z3="0.26271"
                           zFract="0.03174925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76064"
                           xFract="0.19918469"
                           y3="7.58936"
                           yFract="0.85859933"
                           z3="1.44024"
                           zFract="0.17405709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29769"
                           xFract="0.03367826"
                           y3="5.89956"
                           yFract="0.66742891"
                           z3="2.79585"
                           zFract="0.3378864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44137"
                           xFract="0.16306504"
                           y3="7.49579"
                           yFract="0.84801357"
                           z3="4.24155"
                           zFract="0.51260334"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29494"
                           xFract="0.03336715"
                           y3="5.7415"
                           yFract="0.64954727"
                           z3="5.53835"
                           zFract="0.66932529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35987"
                           xFract="0.15384479"
                           y3="7.65534"
                           yFract="0.86606378"
                           z3="7.03023"
                           zFract="0.84962322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12374"
                           xFract="0.3533949"
                           y3="0.03804"
                           yFract="0.00430354"
                           z3="8.15022"
                           zFract="0.98497719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79179"
                           xFract="0.5421047"
                           y3="1.42543"
                           yFract="0.16126172"
                           z3="1.06816"
                           zFract="0.12909016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16189"
                           xFract="0.35771088"
                           y3="0.16241"
                           yFract="0.01837377"
                           z3="2.87149"
                           zFract="0.3470277"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56027"
                           xFract="0.51591238"
                           y3="1.50982"
                           yFract="0.17080893"
                           z3="4.10097"
                           zFract="0.49561385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07637"
                           xFract="0.34803583"
                           y3="0.10967"
                           yFract="0.01240718"
                           z3="5.6710"
                           zFract="0.68535642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73036"
                           xFract="0.535155"
                           y3="1.62259"
                           yFract="0.18356682"
                           z3="6.76805"
                           zFract="0.81793802"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10946"
                           xFract="0.35177937"
                           y3="2.67066"
                           yFract="0.30213706"
                           z3="0.03885"
                           zFract="0.00469513"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.99237"
                           xFract="0.45166473"
                           y3="4.80302"
                           yFract="0.54337517"
                           z3="1.3073"
                           zFract="0.15799091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04847"
                           xFract="0.34487945"
                           y3="2.68679"
                           yFract="0.30396188"
                           z3="2.67386"
                           zFract="0.32314356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14362"
                           xFract="0.46877594"
                           y3="4.6551"
                           yFract="0.52664069"
                           z3="4.17331"
                           zFract="0.50435634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01342"
                           xFract="0.34091418"
                           y3="2.78268"
                           yFract="0.3148101"
                           z3="5.59445"
                           zFract="0.67610514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27407"
                           xFract="0.48353401"
                           y3="4.40558"
                           yFract="0.49841199"
                           z3="7.03315"
                           zFract="0.84997611"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81439"
                           xFract="0.31839752"
                           y3="6.12438"
                           yFract="0.69286324"
                           z3="8.00709"
                           zFract="0.96767952"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36024"
                           xFract="0.49328259"
                           y3="7.31636"
                           yFract="0.8277143"
                           z3="1.28418"
                           zFract="0.15519679"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83426"
                           xFract="0.32064545"
                           y3="6.18491"
                           yFract="0.69971112"
                           z3="2.77553"
                           zFract="0.33543067"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38406"
                           xFract="0.49597739"
                           y3="7.14847"
                           yFract="0.80872058"
                           z3="4.19329"
                           zFract="0.50677098"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79257"
                           xFract="0.31592898"
                           y3="5.94145"
                           yFract="0.67216801"
                           z3="5.66407"
                           zFract="0.68451891"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58823"
                           xFract="0.51907555"
                           y3="7.33785"
                           yFract="0.83014551"
                           z3="6.7601"
                           zFract="0.81697724"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.15962"
                           xFract="0.69685002"
                           y3="8.69032"
                           yFract="0.98315312"
                           z3="7.96676"
                           zFract="0.96280552"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06882"
                           xFract="0.79970961"
                           y3="1.63855"
                           yFract="0.18537241"
                           z3="1.2693"
                           zFract="0.1533985"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83569"
                           xFract="0.66020317"
                           y3="8.76735"
                           yFract="0.99186768"
                           z3="2.78741"
                           zFract="0.3368664"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14954"
                           xFract="0.80884163"
                           y3="1.61235"
                           yFract="0.18240835"
                           z3="3.97932"
                           zFract="0.4809121"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86615"
                           xFract="0.66364917"
                           y3="8.68007"
                           yFract="0.98199352"
                           z3="5.50759"
                           zFract="0.66560786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32313"
                           xFract="0.82848021"
                           y3="1.69862"
                           yFract="0.19216825"
                           z3="6.78739"
                           zFract="0.82027532"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88951"
                           xFract="0.66629194"
                           y3="3.3725"
                           yFract="0.38153761"
                           z3="8.12811"
                           zFract="0.98230513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44778"
                           xFract="0.84258211"
                           y3="4.21524"
                           yFract="0.47687845"
                           z3="1.63182"
                           zFract="0.19721007"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.55765"
                           xFract="0.62874796"
                           y3="3.22356"
                           yFract="0.36468773"
                           z3="2.64917"
                           zFract="0.3201597"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47428"
                           xFract="0.84558011"
                           y3="4.37405"
                           yFract="0.49484494"
                           z3="3.99343"
                           zFract="0.48261733"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82044"
                           xFract="0.65847791"
                           y3="3.20017"
                           yFract="0.36204157"
                           z3="5.39205"
                           zFract="0.65164452"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5025"
                           xFract="0.84877269"
                           y3="4.52062"
                           yFract="0.5114267"
                           z3="6.98944"
                           zFract="0.84469363"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99333"
                           xFract="0.6780373"
                           y3="5.86156"
                           yFract="0.6631299"
                           z3="0.12906"
                           zFract="0.01559727"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21657"
                           xFract="0.81642486"
                           y3="7.23481"
                           yFract="0.81848839"
                           z3="1.46629"
                           zFract="0.1772053"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6753"
                           xFract="0.64205793"
                           y3="5.69855"
                           yFract="0.64468825"
                           z3="2.58745"
                           zFract="0.31270067"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25975"
                           xFract="0.8213099"
                           y3="7.09028"
                           yFract="0.80213743"
                           z3="4.09203"
                           zFract="0.49453342"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99037"
                           xFract="0.67770243"
                           y3="5.76297"
                           yFract="0.65197621"
                           z3="5.60191"
                           zFract="0.6770067"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.68892"
                           xFract="0.86986275"
                           y3="7.12305"
                           yFract="0.80584476"
                           z3="6.90739"
                           zFract="0.83477766"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s2;s7;s2s4s8;s9;s4s6s9s10;s11;s8;s13;s8s10s13s14;s15;s10s11s12s16;s17;;;s2s4;s21;s4s6s19s22;s19s22s23;s2s8s20;s8s25;s2s4s8s10s20s21s22s25;s10;s4s6s10s12s22s23s24s28;s29;s12s18s30;s14s26;s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s3s20;s32s34;s3s5s22;s34s36s37;s5s24;s24s30s42;s38;s20s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.422">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63341"
                           xFract="0.97671478"
                           y3="8.77023"
                           yFract="0.9921935"
                           z3="0.24996"
                           zFract="0.03020837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44259"
                           xFract="0.16320307"
                           y3="1.25924"
                           yFract="0.14246032"
                           z3="1.61595"
                           zFract="0.19529214"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60099"
                           xFract="0.97304704"
                           y3="0.03226"
                           yFract="0.00364964"
                           z3="2.78838"
                           zFract="0.33698363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42322"
                           xFract="0.1610117"
                           y3="1.44917"
                           yFract="0.16394747"
                           z3="4.29713"
                           zFract="0.51932034"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.42202"
                           xFract="0.95279981"
                           y3="0.09764"
                           yFract="0.01104621"
                           z3="5.33427"
                           zFract="0.64466165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16138"
                           xFract="0.13138922"
                           y3="1.40128"
                           yFract="0.15852958"
                           z3="6.7772"
                           zFract="0.81904383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0084"
                           xFract="0.00095031"
                           y3="2.82156"
                           yFract="0.31920867"
                           z3="0.08053"
                           zFract="0.00973228"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48175"
                           xFract="0.16763331"
                           y3="4.28339"
                           yFract="0.4845884"
                           z3="1.37025"
                           zFract="0.1655986"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13575"
                           xFract="0.01535767"
                           y3="2.58789"
                           yFract="0.29277312"
                           z3="2.95882"
                           zFract="0.35758178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72641"
                           xFract="0.19531218"
                           y3="4.11687"
                           yFract="0.46574966"
                           z3="4.05851"
                           zFract="0.49048244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82948"
                           xFract="0.99889657"
                           y3="3.08989"
                           yFract="0.34956538"
                           z3="5.51343"
                           zFract="0.66631364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38692"
                           xFract="0.15690501"
                           y3="4.28892"
                           yFract="0.48521402"
                           z3="6.95331"
                           zFract="0.84032722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13349"
                           xFract="0.01510199"
                           y3="5.96805"
                           yFract="0.67517732"
                           z3="0.27107"
                           zFract="0.03275958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76012"
                           xFract="0.19912586"
                           y3="7.58797"
                           yFract="0.85844208"
                           z3="1.44191"
                           zFract="0.17425891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2929"
                           xFract="0.03313636"
                           y3="5.89541"
                           yFract="0.66695941"
                           z3="2.79618"
                           zFract="0.33792628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44528"
                           xFract="0.16350739"
                           y3="7.48253"
                           yFract="0.84651344"
                           z3="4.23614"
                           zFract="0.51194952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2947"
                           xFract="0.03333999"
                           y3="5.74004"
                           yFract="0.6493821"
                           z3="5.52981"
                           zFract="0.66829321"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35035"
                           xFract="0.15276777"
                           y3="7.6498"
                           yFract="0.86543703"
                           z3="7.01005"
                           zFract="0.84718441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1240"
                           xFract="0.35342431"
                           y3="0.04732"
                           yFract="0.00535341"
                           z3="8.13828"
                           zFract="0.9835342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79524"
                           xFract="0.542495"
                           y3="1.43315"
                           yFract="0.1621351"
                           z3="1.07439"
                           zFract="0.12984308"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15886"
                           xFract="0.35736809"
                           y3="0.18022"
                           yFract="0.02038865"
                           z3="2.87937"
                           zFract="0.34798002"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5572"
                           xFract="0.51556507"
                           y3="1.51164"
                           yFract="0.17101483"
                           z3="4.09429"
                           zFract="0.49480655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07568"
                           xFract="0.34795777"
                           y3="0.11903"
                           yFract="0.0134661"
                           z3="5.67102"
                           zFract="0.68535884"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71692"
                           xFract="0.53363451"
                           y3="1.61852"
                           yFract="0.18310637"
                           z3="6.76234"
                           zFract="0.81724795"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11558"
                           xFract="0.35247174"
                           y3="2.67472"
                           yFract="0.30259637"
                           z3="0.0336"
                           zFract="0.00406066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98466"
                           xFract="0.45079248"
                           y3="4.78866"
                           yFract="0.54175059"
                           z3="1.28383"
                           zFract="0.15515449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04975"
                           xFract="0.34502426"
                           y3="2.70953"
                           yFract="0.3065345"
                           z3="2.68629"
                           zFract="0.32464576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14046"
                           xFract="0.46841844"
                           y3="4.65558"
                           yFract="0.52669499"
                           z3="4.16471"
                           zFract="0.50331701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02722"
                           xFract="0.3424754"
                           y3="2.77752"
                           yFract="0.31422634"
                           z3="5.59805"
                           zFract="0.67654021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26456"
                           xFract="0.48245812"
                           y3="4.40017"
                           yFract="0.49779995"
                           z3="7.03688"
                           zFract="0.85042689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80867"
                           xFract="0.3177504"
                           y3="6.13612"
                           yFract="0.69419141"
                           z3="8.01755"
                           zFract="0.96894364"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36854"
                           xFract="0.49422159"
                           y3="7.30579"
                           yFract="0.8265185"
                           z3="1.29247"
                           zFract="0.15619866"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83673"
                           xFract="0.32092489"
                           y3="6.16546"
                           yFract="0.69751071"
                           z3="2.76802"
                           zFract="0.33452306"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37938"
                           xFract="0.49544794"
                           y3="7.15661"
                           yFract="0.80964147"
                           z3="4.19923"
                           zFract="0.50748885"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79453"
                           xFract="0.31615072"
                           y3="5.94159"
                           yFract="0.67218385"
                           z3="5.66546"
                           zFract="0.6846869"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57883"
                           xFract="0.51801211"
                           y3="7.3175"
                           yFract="0.82784327"
                           z3="6.76078"
                           zFract="0.81705942"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.17222"
                           xFract="0.69827548"
                           y3="8.68722"
                           yFract="0.98280241"
                           z3="7.96445"
                           zFract="0.96252635"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06762"
                           xFract="0.79957385"
                           y3="1.65679"
                           yFract="0.18743594"
                           z3="1.27172"
                           zFract="0.15369097"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83599"
                           xFract="0.66023711"
                           y3="8.76377"
                           yFract="0.99146266"
                           z3="2.79086"
                           zFract="0.33728334"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14501"
                           xFract="0.80832914"
                           y3="1.6119"
                           yFract="0.18235744"
                           z3="3.99024"
                           zFract="0.48223181"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85635"
                           xFract="0.66254048"
                           y3="8.67188"
                           yFract="0.98106697"
                           z3="5.50975"
                           zFract="0.6658689"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35457"
                           xFract="0.83203708"
                           y3="1.69511"
                           yFract="0.19177115"
                           z3="6.77288"
                           zFract="0.81852174"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89182"
                           xFract="0.66655327"
                           y3="3.38202"
                           yFract="0.38261462"
                           z3="8.11685"
                           zFract="0.98094433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42927"
                           xFract="0.84048804"
                           y3="4.20798"
                           yFract="0.47605712"
                           z3="1.6168"
                           zFract="0.19539486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.56706"
                           xFract="0.62981253"
                           y3="3.2180"
                           yFract="0.36405872"
                           z3="2.65663"
                           zFract="0.32106126"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47181"
                           xFract="0.84530067"
                           y3="4.38399"
                           yFract="0.49596948"
                           z3="4.00111"
                           zFract="0.48354548"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82398"
                           xFract="0.6588784"
                           y3="3.19538"
                           yFract="0.36149967"
                           z3="5.40228"
                           zFract="0.65288085"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49928"
                           xFract="0.84840841"
                           y3="4.55732"
                           yFract="0.51557864"
                           z3="6.9891"
                           zFract="0.84465254"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9841"
                           xFract="0.67699309"
                           y3="5.85748"
                           yFract="0.66266832"
                           z3="0.1250"
                           zFract="0.0151066"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23528"
                           xFract="0.81854156"
                           y3="7.23412"
                           yFract="0.81841033"
                           z3="1.46482"
                           zFract="0.17702765"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67713"
                           xFract="0.64226497"
                           y3="5.6804"
                           yFract="0.64263491"
                           z3="2.59008"
                           zFract="0.31301851"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25173"
                           xFract="0.82040258"
                           y3="7.09887"
                           yFract="0.80310923"
                           z3="4.09471"
                           zFract="0.49485731"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9962"
                           xFract="0.67836199"
                           y3="5.75828"
                           yFract="0.65144563"
                           z3="5.60974"
                           zFract="0.67795298"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.67428"
                           xFract="0.8682065"
                           y3="7.11791"
                           yFract="0.80526326"
                           z3="6.89843"
                           zFract="0.83369482"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s9;;;s8;s13;s8s10s13s14;s15;s10s12s16;s17;;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s25s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s14s26;s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s22;s34s36s37;s5s11s24;s24s30s42;s38;s20s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s46;s11s43s47;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.423">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63796"
                           xFract="0.97722953"
                           y3="8.77239"
                           yFract="0.99243786"
                           z3="0.25567"
                           zFract="0.03089844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44255"
                           xFract="0.16319854"
                           y3="1.25434"
                           yFract="0.14190597"
                           z3="1.63105"
                           zFract="0.19711702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60494"
                           xFract="0.97349391"
                           y3="0.03117"
                           yFract="0.00352632"
                           z3="2.79862"
                           zFract="0.33822116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41903"
                           xFract="0.16053768"
                           y3="1.46477"
                           yFract="0.16571233"
                           z3="4.2827"
                           zFract="0.51757643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.4304"
                           xFract="0.95374786"
                           y3="0.10205"
                           yFract="0.01154512"
                           z3="5.3433"
                           zFract="0.64575295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17583"
                           xFract="0.13302398"
                           y3="1.39601"
                           yFract="0.15793338"
                           z3="6.77684"
                           zFract="0.81900032"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01252"
                           xFract="0.00141641"
                           y3="2.80538"
                           yFract="0.3173782"
                           z3="0.07568"
                           zFract="0.00914614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47136"
                           xFract="0.16645787"
                           y3="4.28037"
                           yFract="0.48424674"
                           z3="1.37113"
                           zFract="0.16570495"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13205"
                           xFract="0.01493908"
                           y3="2.59382"
                           yFract="0.293444"
                           z3="2.96706"
                           zFract="0.35857761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73891"
                           xFract="0.19672633"
                           y3="4.12906"
                           yFract="0.46712874"
                           z3="4.05164"
                           zFract="0.48965218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8094"
                           xFract="0.99662488"
                           y3="3.08209"
                           yFract="0.34868295"
                           z3="5.52358"
                           zFract="0.6675403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39632"
                           xFract="0.15796845"
                           y3="4.28626"
                           yFract="0.48491309"
                           z3="6.95208"
                           zFract="0.84017857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13792"
                           xFract="0.01560316"
                           y3="5.96658"
                           yFract="0.67501102"
                           z3="0.27927"
                           zFract="0.03375057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75772"
                           xFract="0.19885435"
                           y3="7.58755"
                           yFract="0.85839457"
                           z3="1.44274"
                           zFract="0.17435922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28741"
                           xFract="0.03251526"
                           y3="5.89126"
                           yFract="0.66648992"
                           z3="2.79657"
                           zFract="0.33797341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44916"
                           xFract="0.16394634"
                           y3="7.47055"
                           yFract="0.84515812"
                           z3="4.23095"
                           zFract="0.5113223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29369"
                           xFract="0.03322573"
                           y3="5.73913"
                           yFract="0.64927915"
                           z3="5.52003"
                           zFract="0.66711127"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34004"
                           xFract="0.15160138"
                           y3="7.6445"
                           yFract="0.86483743"
                           z3="6.98864"
                           zFract="0.84459695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12422"
                           xFract="0.3534492"
                           y3="0.05733"
                           yFract="0.00648586"
                           z3="8.12651"
                           zFract="0.98211176"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79758"
                           xFract="0.54275973"
                           y3="1.44019"
                           yFract="0.16293155"
                           z3="1.08142"
                           zFract="0.13069267"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15573"
                           xFract="0.35701399"
                           y3="0.19673"
                           yFract="0.02225645"
                           z3="2.88694"
                           zFract="0.34889488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55487"
                           xFract="0.51530147"
                           y3="1.51375"
                           yFract="0.17125354"
                           z3="4.08891"
                           zFract="0.49415636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07485"
                           xFract="0.34786387"
                           y3="0.12812"
                           yFract="0.01449447"
                           z3="5.6702"
                           zFract="0.68525974"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.70377"
                           xFract="0.53214682"
                           y3="1.61349"
                           yFract="0.18253732"
                           z3="6.75758"
                           zFract="0.81667269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11999"
                           xFract="0.35297065"
                           y3="2.67922"
                           yFract="0.30310547"
                           z3="0.02827"
                           zFract="0.00341651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97715"
                           xFract="0.44994286"
                           y3="4.7721"
                           yFract="0.53987713"
                           z3="1.25973"
                           zFract="0.15224194"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0514"
                           xFract="0.34521093"
                           y3="2.73279"
                           yFract="0.30916595"
                           z3="2.69808"
                           zFract="0.32607061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13784"
                           xFract="0.46812204"
                           y3="4.65488"
                           yFract="0.5266158"
                           z3="4.15632"
                           zFract="0.50230305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04066"
                           xFract="0.34399589"
                           y3="2.77277"
                           yFract="0.31368896"
                           z3="5.60178"
                           zFract="0.67699099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25385"
                           xFract="0.48124648"
                           y3="4.39613"
                           yFract="0.4973429"
                           z3="7.03903"
                           zFract="0.85068672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80257"
                           xFract="0.3170603"
                           y3="6.14741"
                           yFract="0.69546867"
                           z3="8.02903"
                           zFract="0.97033103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37741"
                           xFract="0.49522507"
                           y3="7.29636"
                           yFract="0.82545166"
                           z3="1.30062"
                           zFract="0.15718361"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83869"
                           xFract="0.32114662"
                           y3="6.14435"
                           yFract="0.69512249"
                           z3="2.76151"
                           zFract="0.33373631"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37537"
                           xFract="0.49499428"
                           y3="7.16579"
                           yFract="0.81068002"
                           z3="4.20548"
                           zFract="0.50824418"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79612"
                           xFract="0.3163306"
                           y3="5.94184"
                           yFract="0.67221213"
                           z3="5.66621"
                           zFract="0.68477754"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56824"
                           xFract="0.51681404"
                           y3="7.2960"
                           yFract="0.82541094"
                           z3="6.76281"
                           zFract="0.81730475"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18437"
                           xFract="0.69965003"
                           y3="8.68432"
                           yFract="0.98247433"
                           z3="7.96312"
                           zFract="0.96236562"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06787"
                           xFract="0.79960214"
                           y3="1.67473"
                           yFract="0.18946552"
                           z3="1.27484"
                           zFract="0.15406803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83635"
                           xFract="0.66027784"
                           y3="8.75976"
                           yFract="0.99100901"
                           z3="2.79408"
                           zFract="0.33767249"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13942"
                           xFract="0.80769673"
                           y3="1.61187"
                           yFract="0.18235405"
                           z3="4.00174"
                           zFract="0.48362162"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84799"
                           xFract="0.6615947"
                           y3="8.66473"
                           yFract="0.98025807"
                           z3="5.51056"
                           zFract="0.66596679"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38527"
                           xFract="0.83551023"
                           y3="1.69134"
                           yFract="0.19134465"
                           z3="6.75888"
                           zFract="0.8168298"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89459"
                           xFract="0.66686665"
                           y3="3.38958"
                           yFract="0.3834699"
                           z3="8.10735"
                           zFract="0.97979622"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41204"
                           xFract="0.83853877"
                           y3="4.20154"
                           yFract="0.47532855"
                           z3="1.60066"
                           zFract="0.1934443"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.57621"
                           xFract="0.63084769"
                           y3="3.21198"
                           yFract="0.36337766"
                           z3="2.66434"
                           zFract="0.32199304"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46921"
                           xFract="0.84500653"
                           y3="4.39457"
                           yFract="0.49716641"
                           z3="4.00915"
                           zFract="0.48451714"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82787"
                           xFract="0.65931848"
                           y3="3.19126"
                           yFract="0.36103357"
                           z3="5.41245"
                           zFract="0.65410992"/>
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                           id="a48"
                           x3="7.49741"
                           xFract="0.84819685"
                           y3="4.59386"
                           yFract="0.51971248"
                           z3="6.98854"
                           zFract="0.84458487"/>
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                           id="a49"
                           x3="5.97424"
                           xFract="0.67587761"
                           y3="5.85299"
                           yFract="0.66216036"
                           z3="0.11973"
                           zFract="0.01446971"/>
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                           id="a50"
                           x3="7.2546"
                           xFract="0.82072727"
                           y3="7.23375"
                           yFract="0.81836847"
                           z3="1.46428"
                           zFract="0.17696239"/>
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                           id="a51"
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                           xFract="0.64260436"
                           y3="5.66304"
                           yFract="0.64067094"
                           z3="2.59402"
                           zFract="0.31349467"/>
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                           id="a52"
                           x3="7.24427"
                           xFract="0.81955862"
                           y3="7.10746"
                           yFract="0.80408103"
                           z3="4.09703"
                           zFract="0.49513769"/>
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                           id="a53"
                           x3="6.00139"
                           xFract="0.67894914"
                           y3="5.75324"
                           yFract="0.65087544"
                           z3="5.61727"
                           zFract="0.678863"/>
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                           id="a54"
                           x3="7.65893"
                           xFract="0.86646993"
                           y3="7.11312"
                           yFract="0.80472136"
                           z3="6.88892"
                           zFract="0.83254551"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s9;;;s8;s13;s8s10s13s14;s15;s10s12s16;s17;;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s25s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s14s26;s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s22;s34s36s37;s5s11s24;s24s30s42;s38;s20s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.424">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64288"
                           xFract="0.97778614"
                           y3="8.77539"
                           yFract="0.99277726"
                           z3="0.26081"
                           zFract="0.03151963"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44314"
                           xFract="0.16326529"
                           y3="1.2496"
                           yFract="0.14136972"
                           z3="1.64406"
                           zFract="0.19868931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60874"
                           xFract="0.97392381"
                           y3="0.0294"
                           yFract="0.00332608"
                           z3="2.80906"
                           zFract="0.33948286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41656"
                           xFract="0.16025824"
                           y3="1.47848"
                           yFract="0.16726337"
                           z3="4.26933"
                           zFract="0.51596063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.43961"
                           xFract="0.9547898"
                           y3="0.10546"
                           yFract="0.0119309"
                           z3="5.35248"
                           zFract="0.64686238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19113"
                           xFract="0.1347549"
                           y3="1.39026"
                           yFract="0.15728287"
                           z3="6.77728"
                           zFract="0.8190535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0167"
                           xFract="0.0018893"
                           y3="2.7894"
                           yFract="0.31557035"
                           z3="0.07119"
                           zFract="0.00860351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46159"
                           xFract="0.16535257"
                           y3="4.27693"
                           yFract="0.48385757"
                           z3="1.37223"
                           zFract="0.16583788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12655"
                           xFract="0.01431685"
                           y3="2.60265"
                           yFract="0.29444295"
                           z3="2.97306"
                           zFract="0.35930273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7504"
                           xFract="0.19802622"
                           y3="4.14254"
                           yFract="0.46865376"
                           z3="4.04511"
                           zFract="0.48886301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7892"
                           xFract="0.99433961"
                           y3="3.07421"
                           yFract="0.34779147"
                           z3="5.53287"
                           zFract="0.66866302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40713"
                           xFract="0.1591914"
                           y3="4.28328"
                           yFract="0.48457595"
                           z3="6.95209"
                           zFract="0.84017978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14261"
                           xFract="0.01613375"
                           y3="5.9649"
                           yFract="0.67482096"
                           z3="0.28715"
                           zFract="0.03470289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75359"
                           xFract="0.19838711"
                           y3="7.58814"
                           yFract="0.85846131"
                           z3="1.44285"
                           zFract="0.17437251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28122"
                           xFract="0.03181498"
                           y3="5.88713"
                           yFract="0.66602268"
                           z3="2.79702"
                           zFract="0.33802779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45304"
                           xFract="0.16438529"
                           y3="7.45995"
                           yFract="0.84395892"
                           z3="4.2260"
                           zFract="0.51072408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29196"
                           xFract="0.03303001"
                           y3="5.7387"
                           yFract="0.6492305"
                           z3="5.5091"
                           zFract="0.66579035"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.32902"
                           xFract="0.15035467"
                           y3="7.63946"
                           yFract="0.86426725"
                           z3="6.96615"
                           zFract="0.84187897"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12435"
                           xFract="0.35346391"
                           y3="0.06787"
                           yFract="0.00767827"
                           z3="8.11506"
                           zFract="0.980728"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79878"
                           xFract="0.54289549"
                           y3="1.4465"
                           yFract="0.16364541"
                           z3="1.08914"
                           zFract="0.13162566"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15249"
                           xFract="0.35664744"
                           y3="0.21175"
                           yFract="0.0239557"
                           z3="2.89409"
                           zFract="0.34975898"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55339"
                           xFract="0.51513403"
                           y3="1.51618"
                           yFract="0.17152845"
                           z3="4.08495"
                           zFract="0.49367778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07386"
                           xFract="0.34775187"
                           y3="0.1368"
                           yFract="0.01547646"
                           z3="5.66845"
                           zFract="0.68504825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69122"
                           xFract="0.53072701"
                           y3="1.60748"
                           yFract="0.1818574"
                           z3="6.75391"
                           zFract="0.81622916"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1226"
                           xFract="0.35326593"
                           y3="2.68402"
                           yFract="0.3036485"
                           z3="0.02297"
                           zFract="0.00277599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97001"
                           xFract="0.4491351"
                           y3="4.7535"
                           yFract="0.53777287"
                           z3="1.2353"
                           zFract="0.14928951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05345"
                           xFract="0.34544285"
                           y3="2.75634"
                           yFract="0.31183021"
                           z3="2.70903"
                           zFract="0.32739395"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13589"
                           xFract="0.46790143"
                           y3="4.65298"
                           yFract="0.52640085"
                           z3="4.14832"
                           zFract="0.50133623"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05352"
                           xFract="0.34545077"
                           y3="2.76855"
                           yFract="0.31321155"
                           z3="5.60545"
                           zFract="0.67743452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24199"
                           xFract="0.47990473"
                           y3="4.39359"
                           yFract="0.49705554"
                           z3="7.03949"
                           zFract="0.85074232"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79606"
                           xFract="0.31632381"
                           y3="6.15821"
                           yFract="0.6966905"
                           z3="8.04139"
                           zFract="0.97182477"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38674"
                           xFract="0.49628059"
                           y3="7.28816"
                           yFract="0.82452398"
                           z3="1.30861"
                           zFract="0.15814923"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84014"
                           xFract="0.32131067"
                           y3="6.12181"
                           yFract="0.6925725"
                           z3="2.75593"
                           zFract="0.33306195"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37195"
                           xFract="0.49460737"
                           y3="7.17584"
                           yFract="0.811817"
                           z3="4.21187"
                           zFract="0.50901643"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79731"
                           xFract="0.31646522"
                           y3="5.94213"
                           yFract="0.67224494"
                           z3="5.66635"
                           zFract="0.68479446"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55663"
                           xFract="0.51550058"
                           y3="7.27365"
                           yFract="0.82288244"
                           z3="6.76617"
                           zFract="0.81771082"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1959"
                           xFract="0.70095444"
                           y3="8.68171"
                           yFract="0.98217905"
                           z3="7.96275"
                           zFract="0.9623209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06955"
                           xFract="0.7997922"
                           y3="1.6922"
                           yFract="0.19144194"
                           z3="1.27863"
                           zFract="0.15452606"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83677"
                           xFract="0.66032536"
                           y3="8.75534"
                           yFract="0.99050896"
                           z3="2.79702"
                           zFract="0.33802779"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13286"
                           xFract="0.80695458"
                           y3="1.61217"
                           yFract="0.18238799"
                           z3="4.01375"
                           zFract="0.48507306"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84106"
                           xFract="0.66081069"
                           y3="8.65865"
                           yFract="0.97957023"
                           z3="5.51013"
                           zFract="0.66591483"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41477"
                           xFract="0.83884762"
                           y3="1.68722"
                           yFract="0.19087854"
                           z3="6.74568"
                           zFract="0.81523455"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89784"
                           xFract="0.66723433"
                           y3="3.39501"
                           yFract="0.38408421"
                           z3="8.09948"
                           zFract="0.97884511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39631"
                           xFract="0.83675921"
                           y3="4.19602"
                           yFract="0.47470406"
                           z3="1.58355"
                           zFract="0.19137651"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.58503"
                           xFract="0.63184551"
                           y3="3.20553"
                           yFract="0.36264796"
                           z3="2.67233"
                           zFract="0.32295865"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4665"
                           xFract="0.84469994"
                           y3="4.40572"
                           yFract="0.49842783"
                           z3="4.01741"
                           zFract="0.48551538"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83208"
                           xFract="0.65979477"
                           y3="3.18785"
                           yFract="0.36064779"
                           z3="5.42253"
                           zFract="0.65532812"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49708"
                           xFract="0.84815952"
                           y3="4.62983"
                           yFract="0.52378184"
                           z3="6.98787"
                           zFract="0.84450389"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96383"
                           xFract="0.6746999"
                           y3="5.84829"
                           yFract="0.66162864"
                           z3="0.11347"
                           zFract="0.01371317"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27425"
                           xFract="0.82295032"
                           y3="7.23357"
                           yFract="0.81834811"
                           z3="1.46467"
                           zFract="0.17700952"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68418"
                           xFract="0.64306255"
                           y3="5.64662"
                           yFract="0.63881331"
                           z3="2.59912"
                           zFract="0.31411102"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2374"
                           xFract="0.8187814"
                           y3="7.11598"
                           yFract="0.80504492"
                           z3="4.09898"
                           zFract="0.49537335"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00572"
                           xFract="0.679439"
                           y3="5.74793"
                           yFract="0.65027471"
                           z3="5.62428"
                           zFract="0.67971018"/>
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                           id="a54"
                           x3="7.64309"
                           xFract="0.86467792"
                           y3="7.10878"
                           yFract="0.80423037"
                           z3="6.87897"
                           zFract="0.83134302"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.425">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.64818"
                           xFract="0.97838574"
                           y3="8.77921"
                           yFract="0.99320942"
                           z3="0.26532"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.16858928"
                           z3="4.2573"
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                     <atom elementType="Cu"
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                           yFract="0.01218884"
                           z3="5.36167"
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                           xFract="0.13657519"
                           y3="1.38411"
                           yFract="0.15658711"
                           z3="6.77845"
                           zFract="0.81919489"/>
                     <atom elementType="Cu"
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                           y3="2.77379"
                           yFract="0.31380436"
                           z3="0.06707"
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                           xFract="0.16432307"
                           y3="4.27304"
                           yFract="0.48341748"
                           z3="1.37354"
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                           xFract="0.01347854"
                           y3="2.6144"
                           yFract="0.29577225"
                           z3="2.9767"
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                           x3="1.76063"
                           xFract="0.19918356"
                           y3="4.15721"
                           yFract="0.4703134"
                           z3="4.03912"
                           zFract="0.4881391"/>
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                           xFract="0.99208489"
                           y3="3.06656"
                           yFract="0.34692601"
                           z3="5.54115"
                           zFract="0.66966368"/>
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                           y3="4.2800"
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                           z3="6.95324"
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                           yFract="0.66555884"
                           z3="2.79754"
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                           yFract="0.86372987"
                           z3="6.94275"
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                           yFract="0.00891254"
                           z3="8.1041"
                           zFract="0.97940345"/>
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                           yFract="0.16427103"
                           z3="1.09748"
                           zFract="0.13263357"/>
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                           y3="0.22509"
                           yFract="0.02546488"
                           z3="2.90074"
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                           xFract="0.51507407"
                           y3="1.51893"
                           yFract="0.17183956"
                           z3="4.08246"
                           zFract="0.49337686"/>
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                           xFract="0.34762064"
                           y3="0.14493"
                           yFract="0.01639622"
                           z3="5.66569"
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s14s26;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37;s5s11;s24s30s42;s38;s20s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.426">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65386"
                           xFract="0.97902833"
                           y3="8.78385"
                           yFract="0.99373435"
                           z3="0.2691"
                           zFract="0.0325215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44618"
                           xFract="0.16360921"
                           y3="1.24121"
                           yFract="0.14042055"
                           z3="1.66364"
                           zFract="0.20105561"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61565"
                           xFract="0.97470556"
                           y3="0.02399"
                           yFract="0.00271404"
                           z3="2.83044"
                           zFract="0.3420667"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41721"
                           xFract="0.16033178"
                           y3="1.49992"
                           yFract="0.16968892"
                           z3="4.2468"
                           zFract="0.51323782"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.46056"
                           xFract="0.95715992"
                           y3="0.10877"
                           yFract="0.01230537"
                           z3="5.37067"
                           zFract="0.64906069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22403"
                           xFract="0.13847694"
                           y3="1.37766"
                           yFract="0.15585741"
                           z3="6.78031"
                           zFract="0.81941968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02542"
                           xFract="0.00287581"
                           y3="2.75867"
                           yFract="0.3120938"
                           z3="0.06336"
                           zFract="0.00765724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44407"
                           xFract="0.1633705"
                           y3="4.26865"
                           yFract="0.48292083"
                           z3="1.37505"
                           zFract="0.16617869"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10974"
                           xFract="0.0124151"
                           y3="2.62906"
                           yFract="0.29743077"
                           z3="2.97795"
                           zFract="0.3598937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76938"
                           xFract="0.20017347"
                           y3="4.17294"
                           yFract="0.47209297"
                           z3="4.03388"
                           zFract="0.48750583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74998"
                           xFract="0.98990257"
                           y3="3.05948"
                           yFract="0.34612503"
                           z3="5.54827"
                           zFract="0.67052415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43227"
                           xFract="0.16203554"
                           y3="4.27644"
                           yFract="0.48380213"
                           z3="6.95543"
                           zFract="0.84058343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15262"
                           xFract="0.0172662"
                           y3="5.96115"
                           yFract="0.67439671"
                           z3="0.3013"
                           zFract="0.03641296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74073"
                           xFract="0.19693223"
                           y3="7.59224"
                           yFract="0.85892515"
                           z3="1.44153"
                           zFract="0.17421299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2668"
                           xFract="0.03018361"
                           y3="5.87898"
                           yFract="0.66510066"
                           z3="2.79813"
                           zFract="0.33816194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46099"
                           xFract="0.16528469"
                           y3="7.44308"
                           yFract="0.84205039"
                           z3="4.21665"
                           zFract="0.5095941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28664"
                           xFract="0.03242815"
                           y3="5.73901"
                           yFract="0.64926557"
                           z3="5.48418"
                           zFract="0.6627787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30519"
                           xFract="0.14765873"
                           y3="7.63024"
                           yFract="0.86322417"
                           z3="6.91862"
                           zFract="0.83613484"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1243"
                           xFract="0.35345825"
                           y3="0.08986"
                           yFract="0.01016604"
                           z3="8.09375"
                           zFract="0.97815263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79776"
                           xFract="0.5427801"
                           y3="1.45676"
                           yFract="0.16480615"
                           z3="1.10635"
                           zFract="0.13370553"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14571"
                           xFract="0.35588041"
                           y3="0.23661"
                           yFract="0.02676816"
                           z3="2.90681"
                           zFract="0.35129623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55333"
                           xFract="0.51512724"
                           y3="1.52202"
                           yFract="0.17218914"
                           z3="4.08149"
                           zFract="0.49325963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07136"
                           xFract="0.34746904"
                           y3="0.15238"
                           yFract="0.01723905"
                           z3="5.66187"
                           zFract="0.68425304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66901"
                           xFract="0.52821435"
                           y3="1.59249"
                           yFract="0.18016155"
                           z3="6.75029"
                           zFract="0.81579168"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12224"
                           xFract="0.3532252"
                           y3="2.69403"
                           yFract="0.30478095"
                           z3="0.01278"
                           zFract="0.0015445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9575"
                           xFract="0.44771982"
                           y3="4.71094"
                           yFract="0.53295798"
                           z3="1.18653"
                           zFract="0.14339551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05885"
                           xFract="0.34605376"
                           y3="2.80338"
                           yFract="0.31715193"
                           z3="2.72778"
                           zFract="0.32965994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13442"
                           xFract="0.46773513"
                           y3="4.64575"
                           yFract="0.5255829"
                           z3="4.1341"
                           zFract="0.4996177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07663"
                           xFract="0.34806525"
                           y3="2.76218"
                           yFract="0.3124909"
                           z3="5.61197"
                           zFract="0.67822248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21521"
                           xFract="0.47687506"
                           y3="4.39318"
                           yFract="0.49700916"
                           z3="7.03522"
                           zFract="0.85022628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7816"
                           xFract="0.31468792"
                           y3="6.17824"
                           yFract="0.69895653"
                           z3="8.0681"
                           zFract="0.97505275"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40625"
                           xFract="0.49848779"
                           y3="7.27572"
                           yFract="0.82311662"
                           z3="1.32409"
                           zFract="0.16002003"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84153"
                           xFract="0.32146792"
                           y3="6.07352"
                           yFract="0.68710935"
                           z3="2.74707"
                           zFract="0.33199119"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36652"
                           xFract="0.49399306"
                           y3="7.19785"
                           yFract="0.81430703"
                           z3="4.22445"
                           zFract="0.51053676"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79831"
                           xFract="0.31657835"
                           y3="5.94268"
                           yFract="0.67230716"
                           z3="5.66494"
                           zFract="0.68462405"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53113"
                           xFract="0.51261571"
                           y3="7.22763"
                           yFract="0.8176761"
                           z3="6.77668"
                           zFract="0.81898098"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21664"
                           xFract="0.7033008"
                           y3="8.67764"
                           yFract="0.98171861"
                           z3="7.9649"
                           zFract="0.96258074"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07705"
                           xFract="0.80064069"
                           y3="1.72494"
                           yFract="0.19514588"
                           z3="1.28811"
                           zFract="0.15567174"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83791"
                           xFract="0.66045433"
                           y3="8.74554"
                           yFract="0.98940027"
                           z3="2.80182"
                           zFract="0.33860789"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11723"
                           xFract="0.80518633"
                           y3="1.61352"
                           yFract="0.18254071"
                           z3="4.03898"
                           zFract="0.48812218"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83133"
                           xFract="0.65970992"
                           y3="8.64966"
                           yFract="0.97855317"
                           z3="5.50617"
                           zFract="0.66543625"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46831"
                           xFract="0.84490471"
                           y3="1.67737"
                           yFract="0.18976419"
                           z3="6.72285"
                           zFract="0.81247548"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90574"
                           xFract="0.66812807"
                           y3="3.39929"
                           yFract="0.38456841"
                           z3="8.08795"
                           zFract="0.97745168"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37007"
                           xFract="0.83379062"
                           y3="4.18804"
                           yFract="0.47380126"
                           z3="1.54711"
                           zFract="0.18697263"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.60141"
                           xFract="0.63369861"
                           y3="3.19144"
                           yFract="0.36105393"
                           z3="2.68917"
                           zFract="0.32499382"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46076"
                           xFract="0.84405056"
                           y3="4.42933"
                           yFract="0.50109888"
                           z3="4.03408"
                           zFract="0.48753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84134"
                           xFract="0.66084237"
                           y3="3.18324"
                           yFract="0.36012625"
                           z3="5.44241"
                           zFract="0.65773067"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50156"
                           xFract="0.84866635"
                           y3="4.6983"
                           yFract="0.53152799"
                           z3="6.98681"
                           zFract="0.84437579"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94167"
                           xFract="0.6721929"
                           y3="5.83899"
                           yFract="0.66057651"
                           z3="0.09879"
                           zFract="0.01193905"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31346"
                           xFract="0.82738622"
                           y3="7.23328"
                           yFract="0.8183153"
                           z3="1.46814"
                           zFract="0.17742888"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69496"
                           xFract="0.64428211"
                           y3="5.6172"
                           yFract="0.63548497"
                           z3="2.6121"
                           zFract="0.31567969"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22554"
                           xFract="0.81743966"
                           y3="7.13256"
                           yFract="0.80692065"
                           z3="4.10183"
                           zFract="0.49571778"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01093"
                           xFract="0.68002842"
                           y3="5.73686"
                           yFract="0.64902234"
                           z3="5.63591"
                           zFract="0.6811157"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.61082"
                           xFract="0.86102715"
                           y3="7.10192"
                           yFract="0.80345428"
                           z3="6.85824"
                           zFract="0.82883774"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s14s26;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37;s5s11;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.427">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65991"
                           xFract="0.97971278"
                           y3="8.78928"
                           yFract="0.99434866"
                           z3="0.27211"
                           zFract="0.03288526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44853"
                           xFract="0.16387507"
                           y3="1.23786"
                           yFract="0.14004155"
                           z3="1.67023"
                           zFract="0.20185203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6187"
                           xFract="0.97505061"
                           y3="0.02051"
                           yFract="0.00232034"
                           z3="2.84133"
                           zFract="0.34338278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4203"
                           xFract="0.16068135"
                           y3="1.5077"
                           yFract="0.17056909"
                           z3="4.23789"
                           zFract="0.51216102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47231"
                           xFract="0.95848922"
                           y3="0.10845"
                           yFract="0.01226916"
                           z3="5.37931"
                           zFract="0.65010486"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24147"
                           xFract="0.14044996"
                           y3="1.37102"
                           yFract="0.15510621"
                           z3="6.7828"
                           zFract="0.8197206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03004"
                           xFract="0.00339848"
                           y3="2.74417"
                           yFract="0.31045339"
                           z3="0.06006"
                           zFract="0.00725842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43636"
                           xFract="0.16249825"
                           y3="4.26373"
                           yFract="0.48236422"
                           z3="1.37673"
                           zFract="0.16638172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0984"
                           xFract="0.01113219"
                           y3="2.64648"
                           yFract="0.29940153"
                           z3="2.97685"
                           zFract="0.35976076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77645"
                           xFract="0.20097331"
                           y3="4.18962"
                           yFract="0.47398001"
                           z3="4.02958"
                           zFract="0.48698616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73172"
                           xFract="0.98783678"
                           y3="3.05329"
                           yFract="0.34542475"
                           z3="5.5541"
                           zFract="0.67122873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44621"
                           xFract="0.1636126"
                           y3="4.27264"
                           yFract="0.48337223"
                           z3="6.95851"
                           zFract="0.84095565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15788"
                           xFract="0.01786128"
                           y3="5.95921"
                           yFract="0.67417723"
                           z3="0.30728"
                           zFract="0.03713566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73234"
                           xFract="0.19598306"
                           y3="7.59566"
                           yFract="0.85931207"
                           z3="1.44044"
                           zFract="0.17408126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25864"
                           xFract="0.02926046"
                           y3="5.87498"
                           yFract="0.66464813"
                           z3="2.7988"
                           zFract="0.33824291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46513"
                           xFract="0.16575306"
                           y3="7.43688"
                           yFract="0.84134897"
                           z3="4.21218"
                           zFract="0.50905389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28319"
                           xFract="0.03203785"
                           y3="5.7396"
                           yFract="0.64933232"
                           z3="5.47044"
                           zFract="0.66111818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29261"
                           xFract="0.14623553"
                           y3="7.62605"
                           yFract="0.86275015"
                           z3="6.89394"
                           zFract="0.83315219"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12403"
                           xFract="0.3534277"
                           y3="0.10094"
                           yFract="0.01141954"
                           z3="8.08412"
                           zFract="0.97698881"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79558"
                           xFract="0.54253347"
                           y3="1.46068"
                           yFract="0.16524962"
                           z3="1.11569"
                           zFract="0.1348343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14222"
                           xFract="0.35548557"
                           y3="0.2462"
                           yFract="0.02785309"
                           z3="2.91225"
                           zFract="0.35195367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55484"
                           xFract="0.51529807"
                           y3="1.52543"
                           yFract="0.17257492"
                           z3="4.08204"
                           zFract="0.4933261"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06984"
                           xFract="0.34729708"
                           y3="0.15901"
                           yFract="0.01798912"
                           z3="5.65693"
                           zFract="0.68365602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65984"
                           xFract="0.52717693"
                           y3="1.58355"
                           yFract="0.17915015"
                           z3="6.75052"
                           zFract="0.81581947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1192"
                           xFract="0.35288128"
                           y3="2.69892"
                           yFract="0.30533417"
                           z3="0.0080"
                           zFract="0.00096682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95243"
                           xFract="0.44714624"
                           y3="4.68747"
                           yFract="0.53030277"
                           z3="1.16276"
                           zFract="0.14052284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06224"
                           xFract="0.34643728"
                           y3="2.82638"
                           yFract="0.31975397"
                           z3="2.7353"
                           zFract="0.33056876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13513"
                           xFract="0.46781545"
                           y3="4.6405"
                           yFract="0.52498896"
                           z3="4.12822"
                           zFract="0.49890709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08647"
                           xFract="0.34917847"
                           y3="2.76021"
                           yFract="0.31226803"
                           z3="5.61451"
                           zFract="0.67852945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20062"
                           xFract="0.47522446"
                           y3="4.39534"
                           yFract="0.49725352"
                           z3="7.03048"
                           zFract="0.84965343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77356"
                           xFract="0.31377834"
                           y3="6.18744"
                           yFract="0.69999735"
                           z3="8.08217"
                           zFract="0.97675315"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4162"
                           xFract="0.49961346"
                           y3="7.27149"
                           yFract="0.82263807"
                           z3="1.33158"
                           zFract="0.16092522"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8415"
                           xFract="0.32146453"
                           y3="6.04835"
                           yFract="0.68426182"
                           z3="2.74346"
                           zFract="0.33155492"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36432"
                           xFract="0.49374417"
                           y3="7.20946"
                           yFract="0.81562049"
                           z3="4.23037"
                           zFract="0.5112522"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79805"
                           xFract="0.31654894"
                           y3="5.94285"
                           yFract="0.6723264"
                           z3="5.66344"
                           zFract="0.68444277"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51765"
                           xFract="0.5110907"
                           y3="7.2046"
                           yFract="0.81507067"
                           z3="6.78365"
                           zFract="0.81982333"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22562"
                           xFract="0.70431673"
                           y3="8.67629"
                           yFract="0.98156588"
                           z3="7.96738"
                           zFract="0.96288045"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0827"
                           xFract="0.80127988"
                           y3="1.73983"
                           yFract="0.19683042"
                           z3="1.29375"
                           zFract="0.15635335"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83865"
                           xFract="0.66053804"
                           y3="8.74028"
                           yFract="0.98880519"
                           z3="2.8036"
                           zFract="0.33882301"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10846"
                           xFract="0.80419416"
                           y3="1.61441"
                           yFract="0.1826414"
                           z3="4.05203"
                           zFract="0.48969931"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82839"
                           xFract="0.65937731"
                           y3="8.6467"
                           yFract="0.9782183"
                           z3="5.5030"
                           zFract="0.66505315"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49148"
                           xFract="0.84752598"
                           y3="1.67132"
                           yFract="0.18907974"
                           z3="6.71384"
                           zFract="0.81138659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91025"
                           xFract="0.66863829"
                           y3="3.39812"
                           yFract="0.38443605"
                           z3="8.08386"
                           zFract="0.97695739"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35982"
                           xFract="0.83263102"
                           y3="4.18577"
                           yFract="0.47354445"
                           z3="1.52812"
                           zFract="0.18467763"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.60892"
                           xFract="0.63454823"
                           y3="3.1839"
                           yFract="0.36020092"
                           z3="2.69802"
                           zFract="0.32606336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45774"
                           xFract="0.8437089"
                           y3="4.4416"
                           yFract="0.50248701"
                           z3="4.04226"
                           zFract="0.48851858"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84632"
                           xFract="0.66140577"
                           y3="3.18205"
                           yFract="0.35999162"
                           z3="5.45222"
                           zFract="0.65891624"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50659"
                           xFract="0.8492354"
                           y3="4.72991"
                           yFract="0.53510409"
                           z3="6.98671"
                           zFract="0.8443637"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93006"
                           xFract="0.67087944"
                           y3="5.83467"
                           yFract="0.66008778"
                           z3="0.09079"
                           zFract="0.01097223"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33253"
                           xFract="0.82954365"
                           y3="7.23298"
                           yFract="0.81828136"
                           z3="1.47114"
                           zFract="0.17779144"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70147"
                           xFract="0.6450186"
                           y3="5.60442"
                           yFract="0.63403914"
                           z3="2.61963"
                           zFract="0.31658971"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22062"
                           xFract="0.81688305"
                           y3="7.14047"
                           yFract="0.80781552"
                           z3="4.10275"
                           zFract="0.49582897"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01136"
                           xFract="0.68007707"
                           y3="5.73127"
                           yFract="0.64838993"
                           z3="5.64012"
                           zFract="0.68162449"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.59479"
                           xFract="0.85921364"
                           y3="7.0997"
                           yFract="0.80320313"
                           z3="6.84767"
                           zFract="0.82756033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s26;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.428">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6663"
                           xFract="0.98043569"
                           y3="8.79549"
                           yFract="0.99505121"
                           z3="0.27429"
                           zFract="0.03314872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45132"
                           xFract="0.16419071"
                           y3="1.23527"
                           yFract="0.13974854"
                           z3="1.67475"
                           zFract="0.20239828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62145"
                           xFract="0.97536172"
                           y3="0.01662"
                           yFract="0.00188025"
                           z3="2.85233"
                           zFract="0.34471216"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42507"
                           xFract="0.16122099"
                           y3="1.51367"
                           yFract="0.17124449"
                           z3="4.23058"
                           zFract="0.51127758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.48492"
                           xFract="0.95991581"
                           y3="0.1067"
                           yFract="0.01207118"
                           z3="5.38743"
                           zFract="0.65108618"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25943"
                           xFract="0.14248181"
                           y3="1.3643"
                           yFract="0.15434596"
                           z3="6.78586"
                           zFract="0.82009041"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03491"
                           xFract="0.00394944"
                           y3="2.73039"
                           yFract="0.30889443"
                           z3="0.05718"
                           zFract="0.00691037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42935"
                           xFract="0.1617052"
                           y3="4.25829"
                           yFract="0.48174879"
                           z3="1.37857"
                           zFract="0.16660409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08524"
                           xFract="0.00964337"
                           y3="2.66646"
                           yFract="0.3016619"
                           z3="2.97352"
                           zFract="0.35935832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78165"
                           xFract="0.20156159"
                           y3="4.20711"
                           yFract="0.47595869"
                           z3="4.02636"
                           zFract="0.48659702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71482"
                           xFract="0.98592485"
                           y3="3.04832"
                           yFract="0.34486248"
                           z3="5.55849"
                           zFract="0.67175927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46082"
                           xFract="0.16526546"
                           y3="4.26863"
                           yFract="0.48291857"
                           z3="6.96237"
                           zFract="0.84142215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16328"
                           xFract="0.01847219"
                           y3="5.95731"
                           yFract="0.67396228"
                           z3="0.31236"
                           zFract="0.03774959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72287"
                           xFract="0.1949117"
                           y3="7.59991"
                           yFract="0.85979288"
                           z3="1.43929"
                           zFract="0.17394228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2499"
                           xFract="0.02827168"
                           y3="5.87107"
                           yFract="0.66420578"
                           z3="2.79954"
                           zFract="0.33833234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46942"
                           xFract="0.1662384"
                           y3="7.43219"
                           yFract="0.84081838"
                           z3="4.20776"
                           zFract="0.50851972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27932"
                           xFract="0.03160003"
                           y3="5.74039"
                           yFract="0.64942169"
                           z3="5.45602"
                           zFract="0.65937548"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27972"
                           xFract="0.14477726"
                           y3="7.62211"
                           yFract="0.86230441"
                           z3="6.8689"
                           zFract="0.83012603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12358"
                           xFract="0.35337679"
                           y3="0.11186"
                           yFract="0.01265494"
                           z3="8.07534"
                           zFract="0.97592773"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79233"
                           xFract="0.54216579"
                           y3="1.46381"
                           yFract="0.16560373"
                           z3="1.12541"
                           zFract="0.13600899"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13873"
                           xFract="0.35509074"
                           y3="0.2538"
                           yFract="0.0287129"
                           z3="2.91704"
                           zFract="0.35253255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55737"
                           xFract="0.5155843"
                           y3="1.52914"
                           yFract="0.17299464"
                           z3="4.0841"
                           zFract="0.49357506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06817"
                           xFract="0.34710815"
                           y3="0.1647"
                           yFract="0.01863284"
                           z3="5.65084"
                           zFract="0.68292003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65223"
                           xFract="0.526316"
                           y3="1.5737"
                           yFract="0.1780358"
                           z3="6.75218"
                           zFract="0.81602009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11426"
                           xFract="0.3523224"
                           y3="2.7035"
                           yFract="0.30585231"
                           z3="0.00347"
                           zFract="0.00041936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9483"
                           xFract="0.446679"
                           y3="4.66288"
                           yFract="0.52752085"
                           z3="1.13975"
                           zFract="0.13774202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0661"
                           xFract="0.34687397"
                           y3="2.8487"
                           yFract="0.32227908"
                           z3="2.74145"
                           zFract="0.331312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13693"
                           xFract="0.46801909"
                           y3="4.63424"
                           yFract="0.52428075"
                           z3="4.12336"
                           zFract="0.49831974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09499"
                           xFract="0.35014235"
                           y3="2.75916"
                           yFract="0.31214924"
                           z3="5.61639"
                           zFract="0.67875665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18552"
                           xFract="0.47351617"
                           y3="4.39902"
                           yFract="0.49766985"
                           z3="7.02405"
                           zFract="0.84887635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76494"
                           xFract="0.31280314"
                           y3="6.19608"
                           yFract="0.70097481"
                           z3="8.09655"
                           zFract="0.97849101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42612"
                           xFract="0.50073573"
                           y3="7.26857"
                           yFract="0.82230773"
                           z3="1.33893"
                           zFract="0.16181349"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84103"
                           xFract="0.32141135"
                           y3="6.02291"
                           yFract="0.68138374"
                           z3="2.74014"
                           zFract="0.33115368"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36233"
                           xFract="0.49351904"
                           y3="7.22124"
                           yFract="0.81695319"
                           z3="4.23586"
                           zFract="0.51191569"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79724"
                           xFract="0.3164573"
                           y3="5.94292"
                           yFract="0.67233431"
                           z3="5.66142"
                           zFract="0.68419865"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50397"
                           xFract="0.50954305"
                           y3="7.18197"
                           yFract="0.8125105"
                           z3="6.79162"
                           zFract="0.82078653"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23354"
                           xFract="0.70521273"
                           y3="8.67545"
                           yFract="0.98147085"
                           z3="7.9708"
                           zFract="0.96329377"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08949"
                           xFract="0.80204805"
                           y3="1.75352"
                           yFract="0.19837919"
                           z3="1.29997"
                           zFract="0.15710506"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83952"
                           xFract="0.66063647"
                           y3="8.73488"
                           yFract="0.98819428"
                           z3="2.80492"
                           zFract="0.33898253"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09926"
                           xFract="0.80315335"
                           y3="1.61532"
                           yFract="0.18274435"
                           z3="4.06525"
                           zFract="0.49129698"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82664"
                           xFract="0.65917933"
                           y3="8.64469"
                           yFract="0.97799091"
                           z3="5.49929"
                           zFract="0.66460478"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51174"
                           xFract="0.84981803"
                           y3="1.66426"
                           yFract="0.18828103"
                           z3="6.70685"
                           zFract="0.81054183"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9150"
                           xFract="0.66917567"
                           y3="3.39482"
                           yFract="0.38406271"
                           z3="8.08055"
                           zFract="0.97655737"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3516"
                           xFract="0.83170107"
                           y3="4.18476"
                           yFract="0.47343019"
                           z3="1.50882"
                           zFract="0.18234517"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.61599"
                           xFract="0.63534808"
                           y3="3.17614"
                           yFract="0.35932301"
                           z3="2.70712"
                           zFract="0.32716312"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45463"
                           xFract="0.84335706"
                           y3="4.45403"
                           yFract="0.50389324"
                           z3="4.05021"
                           zFract="0.48947936"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85147"
                           xFract="0.6619884"
                           y3="3.1816"
                           yFract="0.35994071"
                           z3="5.46198"
                           zFract="0.66009576"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51358"
                           xFract="0.85002619"
                           y3="4.75922"
                           yFract="0.53841999"
                           z3="6.98709"
                           zFract="0.84440963"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91821"
                           xFract="0.66953882"
                           y3="5.83073"
                           yFract="0.65964204"
                           z3="0.08259"
                           zFract="0.00998124"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35096"
                           xFract="0.83162867"
                           y3="7.23247"
                           yFract="0.81822366"
                           z3="1.47491"
                           zFract="0.17824705"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70857"
                           xFract="0.64582184"
                           y3="5.59306"
                           yFract="0.63275396"
                           z3="2.62764"
                           zFract="0.31755774"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21638"
                           xFract="0.81640337"
                           y3="7.14804"
                           yFract="0.80867193"
                           z3="4.10339"
                           zFract="0.49590631"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0101"
                           xFract="0.67993452"
                           y3="5.72575"
                           yFract="0.64776544"
                           z3="5.64304"
                           zFract="0.68197738"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.57907"
                           xFract="0.85743521"
                           y3="7.09849"
                           yFract="0.80306624"
                           z3="6.83706"
                           zFract="0.82627808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s8s20;s8s25;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s28;s29;s12s18s30;s26;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.429">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67301"
                           xFract="0.98119481"
                           y3="8.80243"
                           yFract="0.99583635"
                           z3="0.27559"
                           zFract="0.03330583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45448"
                           xFract="0.1645482"
                           y3="1.23359"
                           yFract="0.13955848"
                           z3="1.67728"
                           zFract="0.20270404"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62392"
                           xFract="0.97564116"
                           y3="0.01244"
                           yFract="0.00140736"
                           z3="2.86339"
                           zFract="0.3460488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4313"
                           xFract="0.1619258"
                           y3="1.51803"
                           yFract="0.17173774"
                           z3="4.22477"
                           zFract="0.51057543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49836"
                           xFract="0.96143631"
                           y3="0.1035"
                           yFract="0.01170916"
                           z3="5.39484"
                           zFract="0.6519817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2778"
                           xFract="0.14456005"
                           y3="1.3576"
                           yFract="0.15358798"
                           z3="6.78945"
                           zFract="0.82052427"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04008"
                           xFract="0.00453433"
                           y3="2.71742"
                           yFract="0.30742711"
                           z3="0.05473"
                           zFract="0.00661428"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42307"
                           xFract="0.16099473"
                           y3="4.25231"
                           yFract="0.48107226"
                           z3="1.38056"
                           zFract="0.16684459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07044"
                           xFract="0.00796902"
                           y3="2.68872"
                           yFract="0.30418022"
                           z3="2.96816"
                           zFract="0.35871055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78483"
                           xFract="0.20192135"
                           y3="4.22524"
                           yFract="0.47800977"
                           z3="4.02437"
                           zFract="0.48635652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.69961"
                           xFract="0.98420412"
                           y3="3.04484"
                           yFract="0.34446878"
                           z3="5.56129"
                           zFract="0.67209766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47589"
                           xFract="0.16697036"
                           y3="4.26446"
                           yFract="0.48244681"
                           z3="6.96688"
                           zFract="0.84196719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16881"
                           xFract="0.01909781"
                           y3="5.9555"
                           yFract="0.67375752"
                           z3="0.31644"
                           zFract="0.03824267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.71246"
                           xFract="0.19373399"
                           y3="7.60491"
                           yFract="0.86035854"
                           z3="1.43826"
                           zFract="0.1738178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24064"
                           xFract="0.02722408"
                           y3="5.86726"
                           yFract="0.66377475"
                           z3="2.80033"
                           zFract="0.33842782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47392"
                           xFract="0.16674749"
                           y3="7.42899"
                           yFract="0.84045636"
                           z3="4.20335"
                           zFract="0.50798676"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27511"
                           xFract="0.03112374"
                           y3="5.74132"
                           yFract="0.64952691"
                           z3="5.44104"
                           zFract="0.6575651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26665"
                           xFract="0.14329862"
                           y3="7.61839"
                           yFract="0.86188356"
                           z3="6.84367"
                           zFract="0.82707692"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1229"
                           xFract="0.35329986"
                           y3="0.12246"
                           yFract="0.01385414"
                           z3="8.0675"
                           zFract="0.97498024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78808"
                           xFract="0.54168498"
                           y3="1.46615"
                           yFract="0.16586845"
                           z3="1.13545"
                           zFract="0.13722235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13529"
                           xFract="0.35470157"
                           y3="0.25937"
                           yFract="0.02934304"
                           z3="2.92117"
                           zFract="0.35303167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56088"
                           xFract="0.51598139"
                           y3="1.5331"
                           yFract="0.17344264"
                           z3="4.08763"
                           zFract="0.49400167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06637"
                           xFract="0.34690451"
                           y3="0.16935"
                           yFract="0.0191589"
                           z3="5.64357"
                           zFract="0.68204143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64634"
                           xFract="0.52564965"
                           y3="1.56302"
                           yFract="0.17682755"
                           z3="6.75531"
                           zFract="0.81639836"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10742"
                           xFract="0.35154858"
                           y3="2.70759"
                           yFract="0.30631502"
                           z3="8.27371"
                           zFract="0.9999013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94522"
                           xFract="0.44633056"
                           y3="4.63746"
                           yFract="0.52464504"
                           z3="1.11776"
                           zFract="0.13508446"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07043"
                           xFract="0.34736383"
                           y3="2.8701"
                           yFract="0.3247001"
                           z3="2.74617"
                           zFract="0.33188243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1399"
                           xFract="0.46835509"
                           y3="4.62704"
                           yFract="0.5234662"
                           z3="4.11966"
                           zFract="0.49787259"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10206"
                           xFract="0.35094219"
                           y3="2.75906"
                           yFract="0.31213792"
                           z3="5.61753"
                           zFract="0.67889442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17015"
                           xFract="0.47177733"
                           y3="4.40417"
                           yFract="0.49825248"
                           z3="7.01598"
                           zFract="0.84790107"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7557"
                           xFract="0.3117578"
                           y3="6.20415"
                           yFract="0.70188778"
                           z3="8.11115"
                           zFract="0.98025547"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43591"
                           xFract="0.50184329"
                           y3="7.2669"
                           yFract="0.8221188"
                           z3="1.34614"
                           zFract="0.16268483"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84015"
                           xFract="0.3213118"
                           y3="5.9975"
                           yFract="0.67850906"
                           z3="2.73692"
                           zFract="0.33076454"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36047"
                           xFract="0.49330861"
                           y3="7.23303"
                           yFract="0.81828702"
                           z3="4.24082"
                           zFract="0.51251512"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79583"
                           xFract="0.31629779"
                           y3="5.94285"
                           yFract="0.6723264"
                           z3="5.65891"
                           zFract="0.68389531"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49028"
                           xFract="0.50799427"
                           y3="7.16003"
                           yFract="0.81002838"
                           z3="6.80046"
                           zFract="0.82185486"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24036"
                           xFract="0.70598429"
                           y3="8.67514"
                           yFract="0.98143578"
                           z3="7.97513"
                           zFract="0.96381706"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09727"
                           xFract="0.80292822"
                           y3="1.76583"
                           yFract="0.19977185"
                           z3="1.30674"
                           zFract="0.15792323"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84053"
                           xFract="0.66075073"
                           y3="8.72942"
                           yFract="0.98757658"
                           z3="2.80575"
                           zFract="0.33908284"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08981"
                           xFract="0.80208425"
                           y3="1.61617"
                           yFract="0.18284051"
                           z3="4.07857"
                           zFract="0.49290674"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8260"
                           xFract="0.65910692"
                           y3="8.64358"
                           yFract="0.97786533"
                           z3="5.49525"
                           zFract="0.66411654"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52877"
                           xFract="0.85174467"
                           y3="1.65604"
                           yFract="0.18735109"
                           z3="6.70212"
                           zFract="0.8099702"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91984"
                           xFract="0.66972323"
                           y3="3.38947"
                           yFract="0.38345746"
                           z3="8.07778"
                           zFract="0.97622261"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34547"
                           xFract="0.83100758"
                           y3="4.18511"
                           yFract="0.47346979"
                           z3="1.48937"
                           zFract="0.17999459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62266"
                           xFract="0.63610267"
                           y3="3.16822"
                           yFract="0.35842701"
                           z3="2.71642"
                           zFract="0.32828706"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4514"
                           xFract="0.84299165"
                           y3="4.46653"
                           yFract="0.50530739"
                           z3="4.05786"
                           zFract="0.49040388"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85675"
                           xFract="0.66258573"
                           y3="3.18188"
                           yFract="0.35997239"
                           z3="5.47173"
                           zFract="0.66127408"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52255"
                           xFract="0.85104099"
                           y3="4.78585"
                           yFract="0.54143269"
                           z3="6.98806"
                           zFract="0.84452686"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90617"
                           xFract="0.66817671"
                           y3="5.82723"
                           yFract="0.65924608"
                           z3="0.07436"
                           zFract="0.00898662"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36855"
                           xFract="0.83361866"
                           y3="7.23171"
                           yFract="0.81813768"
                           z3="1.47938"
                           zFract="0.17878727"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.71615"
                           xFract="0.64667938"
                           y3="5.58319"
                           yFract="0.63163735"
                           z3="2.63595"
                           zFract="0.31856203"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21285"
                           xFract="0.81600401"
                           y3="7.1552"
                           yFract="0.80948195"
                           z3="4.10375"
                           zFract="0.49594982"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00699"
                           xFract="0.67958268"
                           y3="5.72035"
                           yFract="0.64715453"
                           z3="5.64453"
                           zFract="0.68215745"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56381"
                           xFract="0.85570881"
                           y3="7.09849"
                           yFract="0.80306624"
                           z3="6.82649"
                           zFract="0.82500066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s12s19s24;s8;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s25s29;s12s18s30;s26;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.430">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67999"
                           xFract="0.98198447"
                           y3="8.81007"
                           yFract="0.99670068"
                           z3="0.27597"
                           zFract="0.03335176"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45791"
                           xFract="0.16493625"
                           y3="1.23295"
                           yFract="0.13948608"
                           z3="1.6779"
                           zFract="0.20277897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62612"
                           xFract="0.97589005"
                           y3="0.00809"
                           yFract="0.00091524"
                           z3="2.87447"
                           zFract="0.34738785"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43873"
                           xFract="0.16276638"
                           y3="1.5210"
                           yFract="0.17207374"
                           z3="4.22034"
                           zFract="0.51004005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51259"
                           xFract="0.96304617"
                           y3="0.09884"
                           yFract="0.01118197"
                           z3="5.40141"
                           zFract="0.65277571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29645"
                           xFract="0.14666996"
                           y3="1.35104"
                           yFract="0.15284583"
                           z3="6.79351"
                           zFract="0.82101494"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04559"
                           xFract="0.00515769"
                           y3="2.70533"
                           yFract="0.30605934"
                           z3="0.05269"
                           zFract="0.00636774"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4175"
                           xFract="0.16036458"
                           y3="4.24579"
                           yFract="0.48033464"
                           z3="1.38266"
                           zFract="0.16709838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05425"
                           xFract="0.00613741"
                           y3="2.71294"
                           yFract="0.30692028"
                           z3="2.9610"
                           zFract="0.35784524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78587"
                           xFract="0.20203901"
                           y3="4.24383"
                           yFract="0.4801129"
                           z3="4.02371"
                           zFract="0.48627676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68635"
                           xFract="0.98270399"
                           y3="3.04309"
                           yFract="0.3442708"
                           z3="5.56243"
                           zFract="0.67223543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49122"
                           xFract="0.16870467"
                           y3="4.26017"
                           yFract="0.48196147"
                           z3="6.97191"
                           zFract="0.84257508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17445"
                           xFract="0.01973587"
                           y3="5.9538"
                           yFract="0.67356519"
                           z3="0.31945"
                           zFract="0.03860644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70127"
                           xFract="0.19246805"
                           y3="7.61059"
                           yFract="0.86100113"
                           z3="1.43751"
                           zFract="0.17372716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23092"
                           xFract="0.02612444"
                           y3="5.86357"
                           yFract="0.66335729"
                           z3="2.80118"
                           zFract="0.33853054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47864"
                           xFract="0.16728147"
                           y3="7.42727"
                           yFract="0.84026177"
                           z3="4.19888"
                           zFract="0.50744655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27064"
                           xFract="0.03061804"
                           y3="5.74233"
                           yFract="0.64964117"
                           z3="5.42562"
                           zFract="0.65570155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25352"
                           xFract="0.1418132"
                           y3="7.61484"
                           yFract="0.86148194"
                           z3="6.81845"
                           zFract="0.82402901"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12198"
                           xFract="0.35319578"
                           y3="0.13257"
                           yFract="0.01499791"
                           z3="8.06069"
                           zFract="0.97415723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78289"
                           xFract="0.54109782"
                           y3="1.46773"
                           yFract="0.1660472"
                           z3="1.14577"
                           zFract="0.13846955"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13201"
                           xFract="0.3543305"
                           y3="0.26291"
                           yFract="0.02974353"
                           z3="2.92464"
                           zFract="0.35345103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5653"
                           xFract="0.51648143"
                           y3="1.53724"
                           yFract="0.17391101"
                           z3="4.09257"
                           zFract="0.49459868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06447"
                           xFract="0.34668956"
                           y3="0.17285"
                           yFract="0.01955486"
                           z3="5.63511"
                           zFract="0.68101901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64225"
                           xFract="0.52518694"
                           y3="1.5516"
                           yFract="0.17553558"
                           z3="6.75988"
                           zFract="0.81695066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09871"
                           xFract="0.3505632"
                           y3="2.7110"
                           yFract="0.3067008"
                           z3="8.26965"
                           zFract="0.99941064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94326"
                           xFract="0.44610882"
                           y3="4.61149"
                           yFract="0.521707"
                           z3="1.0970"
                           zFract="0.13257556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0752"
                           xFract="0.34790347"
                           y3="2.8904"
                           yFract="0.32699668"
                           z3="2.74943"
                           zFract="0.33227641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14411"
                           xFract="0.46883138"
                           y3="4.61899"
                           yFract="0.52255549"
                           z3="4.11727"
                           zFract="0.49758375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10763"
                           xFract="0.35157234"
                           y3="2.7599"
                           yFract="0.31223296"
                           z3="5.61784"
                           zFract="0.67893189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15474"
                           xFract="0.47003397"
                           y3="4.4107"
                           yFract="0.49899123"
                           z3="7.00636"
                           zFract="0.84673846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74582"
                           xFract="0.31064006"
                           y3="6.21162"
                           yFract="0.70273288"
                           z3="8.12589"
                           zFract="0.98203684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44546"
                           xFract="0.5029237"
                           y3="7.26643"
                           yFract="0.82206562"
                           z3="1.35322"
                           zFract="0.16354047"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83892"
                           xFract="0.32117264"
                           y3="5.97243"
                           yFract="0.67567284"
                           z3="2.73358"
                           zFract="0.33036089"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35865"
                           xFract="0.49310271"
                           y3="7.24465"
                           yFract="0.81960161"
                           z3="4.24517"
                           zFract="0.51304083"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79378"
                           xFract="0.31606587"
                           y3="5.94264"
                           yFract="0.67230264"
                           z3="5.65588"
                           zFract="0.68352913"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47675"
                           xFract="0.5064636"
                           y3="7.13907"
                           yFract="0.80765713"
                           z3="6.81006"
                           zFract="0.82301505"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2460"
                           xFract="0.70662236"
                           y3="8.6754"
                           yFract="0.98146519"
                           z3="7.98038"
                           zFract="0.96445154"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10592"
                           xFract="0.80390681"
                           y3="1.77662"
                           yFract="0.20099254"
                           z3="1.31406"
                           zFract="0.15880788"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84169"
                           xFract="0.66088196"
                           y3="8.72398"
                           yFract="0.98696114"
                           z3="2.80608"
                           zFract="0.33912272"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08027"
                           xFract="0.80100497"
                           y3="1.61687"
                           yFract="0.18291971"
                           z3="4.09192"
                           zFract="0.49452013"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8264"
                           xFract="0.65915218"
                           y3="8.64332"
                           yFract="0.97783592"
                           z3="5.49107"
                           zFract="0.66361137"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54234"
                           xFract="0.85327987"
                           y3="1.64651"
                           yFract="0.18627294"
                           z3="6.69985"
                           zFract="0.80969586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92464"
                           xFract="0.67026626"
                           y3="3.38217"
                           yFract="0.38263159"
                           z3="8.0753"
                           zFract="0.97592289"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34143"
                           xFract="0.83055052"
                           y3="4.18687"
                           yFract="0.4736689"
                           z3="1.46993"
                           zFract="0.17764521"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62899"
                           xFract="0.63681879"
                           y3="3.16026"
                           yFract="0.35752648"
                           z3="2.72587"
                           zFract="0.32942911"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44806"
                           xFract="0.84261379"
                           y3="4.47901"
                           yFract="0.50671928"
                           z3="4.06516"
                           zFract="0.49128611"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86212"
                           xFract="0.66319325"
                           y3="3.18286"
                           yFract="0.36008326"
                           z3="5.48151"
                           zFract="0.66245602"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53347"
                           xFract="0.85227639"
                           y3="4.80949"
                           yFract="0.54410713"
                           z3="6.98972"
                           zFract="0.84472747"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89402"
                           xFract="0.66680216"
                           y3="5.82419"
                           yFract="0.65890215"
                           z3="0.06624"
                           zFract="0.00800529"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38516"
                           xFract="0.83549778"
                           y3="7.23066"
                           yFract="0.81801889"
                           z3="1.48448"
                           zFract="0.17940362"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.72412"
                           xFract="0.64758104"
                           y3="5.57486"
                           yFract="0.63069496"
                           z3="2.64441"
                           zFract="0.31958444"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21003"
                           xFract="0.81568498"
                           y3="7.16187"
                           yFract="0.81023654"
                           z3="4.10389"
                           zFract="0.49596674"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00194"
                           xFract="0.67901136"
                           y3="5.71512"
                           yFract="0.64656285"
                           z3="5.64452"
                           zFract="0.68215624"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54912"
                           xFract="0.8540469"
                           y3="7.09985"
                           yFract="0.8032201"
                           z3="6.81601"
                           zFract="0.82373413"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s12s19s24;s8;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37s39;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50s51;s28s30s34s36s46s47s48s52;s37s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.431">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68718"
                           xFract="0.98279789"
                           y3="8.81837"
                           yFract="0.99763967"
                           z3="0.27542"
                           zFract="0.03328529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46152"
                           xFract="0.16534465"
                           y3="1.23345"
                           yFract="0.13954264"
                           z3="1.67673"
                           zFract="0.20263757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62808"
                           xFract="0.97611179"
                           y3="0.00368"
                           yFract="0.00041633"
                           z3="2.88553"
                           zFract="0.34872448"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44707"
                           xFract="0.1637099"
                           y3="1.52284"
                           yFract="0.17228191"
                           z3="4.2171"
                           zFract="0.50964849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52755"
                           xFract="0.96473863"
                           y3="0.09276"
                           yFract="0.01049412"
                           z3="5.40699"
                           zFract="0.65345007"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31521"
                           xFract="0.14879231"
                           y3="1.34473"
                           yFract="0.15213197"
                           z3="6.79798"
                           zFract="0.82155515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05147"
                           xFract="0.0058229"
                           y3="2.69418"
                           yFract="0.30479792"
                           z3="0.05105"
                           zFract="0.00616954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41265"
                           xFract="0.15981589"
                           y3="4.23876"
                           yFract="0.47953932"
                           z3="1.38488"
                           zFract="0.16736667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03693"
                           xFract="0.00417796"
                           y3="2.73878"
                           yFract="0.30984361"
                           z3="2.95229"
                           zFract="0.35679261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78471"
                           xFract="0.20190778"
                           y3="4.26265"
                           yFract="0.48224204"
                           z3="4.02447"
                           zFract="0.48636861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67521"
                           xFract="0.9814437"
                           y3="3.0432"
                           yFract="0.34428325"
                           z3="5.56187"
                           zFract="0.67216775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50664"
                           xFract="0.17044917"
                           y3="4.25582"
                           yFract="0.48146935"
                           z3="6.97736"
                           zFract="0.84323373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18021"
                           xFract="0.02038751"
                           y3="5.95228"
                           yFract="0.67339323"
                           z3="0.32134"
                           zFract="0.03883485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68942"
                           xFract="0.19112743"
                           y3="7.61687"
                           yFract="0.8617116"
                           z3="1.43719"
                           zFract="0.17368848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22082"
                           xFract="0.0249818"
                           y3="5.86002"
                           yFract="0.66295567"
                           z3="2.80204"
                           zFract="0.33863448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48363"
                           xFract="0.167846"
                           y3="7.42699"
                           yFract="0.84023009"
                           z3="4.19426"
                           zFract="0.50688821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26597"
                           xFract="0.03008971"
                           y3="5.7434"
                           yFract="0.64976222"
                           z3="5.40989"
                           zFract="0.65380054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24046"
                           xFract="0.1403357"
                           y3="7.61142"
                           yFract="0.86109503"
                           z3="6.79342"
                           zFract="0.82100406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1208"
                           xFract="0.35306229"
                           y3="0.14205"
                           yFract="0.0160704"
                           z3="8.05499"
                           zFract="0.97346837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.77683"
                           xFract="0.54041224"
                           y3="1.46858"
                           yFract="0.16614337"
                           z3="1.1563"
                           zFract="0.13974213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12894"
                           xFract="0.35398318"
                           y3="0.26445"
                           yFract="0.02991775"
                           z3="2.92746"
                           zFract="0.35379184"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5705"
                           xFract="0.51706972"
                           y3="1.54149"
                           yFract="0.17439182"
                           z3="4.09884"
                           zFract="0.49535643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06251"
                           xFract="0.34646782"
                           y3="0.17515"
                           yFract="0.01981507"
                           z3="5.6255"
                           zFract="0.67985762"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64003"
                           xFract="0.52493579"
                           y3="1.53955"
                           yFract="0.17417234"
                           z3="6.76586"
                           zFract="0.81767336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08819"
                           xFract="0.34937305"
                           y3="2.71356"
                           yFract="0.30699042"
                           z3="8.26577"
                           zFract="0.99894173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94252"
                           xFract="0.4460251"
                           y3="4.58528"
                           yFract="0.51874181"
                           z3="1.07766"
                           zFract="0.13023827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08035"
                           xFract="0.3484861"
                           y3="2.9094"
                           yFract="0.32914619"
                           z3="2.75123"
                           zFract="0.33249394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14958"
                           xFract="0.46945021"
                           y3="4.61018"
                           yFract="0.5215588"
                           z3="4.11628"
                           zFract="0.4974641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11168"
                           xFract="0.35203052"
                           y3="2.76168"
                           yFract="0.31243433"
                           z3="5.61728"
                           zFract="0.67886421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13954"
                           xFract="0.46831436"
                           y3="4.4185"
                           yFract="0.49987366"
                           z3="6.99528"
                           zFract="0.84539941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73532"
                           xFract="0.30945217"
                           y3="6.21845"
                           yFract="0.70350557"
                           z3="8.14072"
                           zFract="0.98382908"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45469"
                           xFract="0.50396791"
                           y3="7.26709"
                           yFract="0.82214029"
                           z3="1.36017"
                           zFract="0.1643804"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83743"
                           xFract="0.32100408"
                           y3="5.94797"
                           yFract="0.67290563"
                           z3="2.72992"
                           zFract="0.32991857"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3568"
                           xFract="0.49289342"
                           y3="7.25597"
                           yFract="0.82088226"
                           z3="4.24883"
                           zFract="0.51348315"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79106"
                           xFract="0.31575815"
                           y3="5.94229"
                           yFract="0.67226304"
                           z3="5.65233"
                           zFract="0.6831001"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46353"
                           xFract="0.50496799"
                           y3="7.11933"
                           yFract="0.80542391"
                           z3="6.82028"
                           zFract="0.82425017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25044"
                           xFract="0.70712466"
                           y3="8.67621"
                           yFract="0.98155683"
                           z3="7.98654"
                           zFract="0.96519599"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11529"
                           xFract="0.80496686"
                           y3="1.78576"
                           yFract="0.20202657"
                           z3="1.32189"
                           zFract="0.15975415"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84301"
                           xFract="0.6610313"
                           y3="8.71865"
                           yFract="0.98635815"
                           z3="2.80591"
                           zFract="0.33910218"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07084"
                           xFract="0.79993814"
                           y3="1.61734"
                           yFract="0.18297288"
                           z3="4.10523"
                           zFract="0.49612868"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82775"
                           xFract="0.6593049"
                           y3="8.64386"
                           yFract="0.97789701"
                           z3="5.4869"
                           zFract="0.66310742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55233"
                           xFract="0.85441006"
                           y3="1.63556"
                           yFract="0.18503414"
                           z3="6.70015"
                           zFract="0.80973212"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92926"
                           xFract="0.67078893"
                           y3="3.37306"
                           yFract="0.38160096"
                           z3="8.0729"
                           zFract="0.97563284"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33947"
                           xFract="0.83032878"
                           y3="4.19013"
                           yFract="0.47403771"
                           z3="1.45061"
                           zFract="0.17531033"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.63508"
                           xFract="0.63750777"
                           y3="3.15237"
                           yFract="0.35663386"
                           z3="2.73538"
                           zFract="0.33057843"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44458"
                           xFract="0.84222009"
                           y3="4.49136"
                           yFract="0.50811646"
                           z3="4.07206"
                           zFract="0.49211999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86754"
                           xFract="0.66380643"
                           y3="3.18453"
                           yFract="0.36027219"
                           z3="5.49137"
                           zFract="0.66364763"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54626"
                           xFract="0.85372335"
                           y3="4.82991"
                           yFract="0.54641729"
                           z3="6.99214"
                           zFract="0.84501994"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88185"
                           xFract="0.66542534"
                           y3="5.82163"
                           yFract="0.65861254"
                           z3="0.05836"
                           zFract="0.00705297"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40066"
                           xFract="0.83725133"
                           y3="7.2293"
                           yFract="0.81786503"
                           z3="1.49013"
                           zFract="0.18008643"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73238"
                           xFract="0.64851551"
                           y3="5.56811"
                           yFract="0.62993132"
                           z3="2.65288"
                           zFract="0.32060807"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20792"
                           xFract="0.81544627"
                           y3="7.16801"
                           yFract="0.81093117"
                           z3="4.10384"
                           zFract="0.49596069"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9949"
                           xFract="0.67821492"
                           y3="5.71006"
                           yFract="0.6459904"
                           z3="5.64299"
                           zFract="0.68197133"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53508"
                           xFract="0.85245853"
                           y3="7.10272"
                           yFract="0.80354479"
                           z3="6.80565"
                           zFract="0.82248209"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4;s21;s4s6s19s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s3s5s11s22;s34s36s37s39;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s39s49;s26s28s32s44s45s46s49s50;s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.432">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69453"
                           xFract="0.98362941"
                           y3="8.82727"
                           yFract="0.99864655"
                           z3="0.27391"
                           zFract="0.0331028"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46523"
                           xFract="0.16576437"
                           y3="1.2352"
                           yFract="0.13974062"
                           z3="1.6739"
                           zFract="0.20229556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62983"
                           xFract="0.97630977"
                           y3="8.83856"
                           yFract="0.99992381"
                           z3="2.89652"
                           zFract="0.35005265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45602"
                           xFract="0.16472243"
                           y3="1.52381"
                           yFract="0.17239164"
                           z3="4.21486"
                           zFract="0.50937778"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54316"
                           xFract="0.96650462"
                           y3="0.08536"
                           yFract="0.00965695"
                           z3="5.41148"
                           zFract="0.65399269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33395"
                           xFract="0.15091241"
                           y3="1.33878"
                           yFract="0.15145883"
                           z3="6.80281"
                           zFract="0.82213887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05776"
                           xFract="0.0065345"
                           y3="2.6840"
                           yFract="0.30364624"
                           z3="0.04977"
                           zFract="0.00601485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40849"
                           xFract="0.15934526"
                           y3="4.23123"
                           yFract="0.47868743"
                           z3="1.38717"
                           zFract="0.16764343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01876"
                           xFract="0.00212236"
                           y3="2.76588"
                           yFract="0.31290948"
                           z3="2.94233"
                           zFract="0.35558892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7813"
                           xFract="0.201522"
                           y3="4.28147"
                           yFract="0.48437118"
                           z3="4.0267"
                           zFract="0.48663811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6663"
                           xFract="0.98043569"
                           y3="3.04522"
                           yFract="0.34451177"
                           z3="5.55963"
                           zFract="0.67189704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52195"
                           xFract="0.17218122"
                           y3="4.25146"
                           yFract="0.48097609"
                           z3="6.98314"
                           zFract="0.84393226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1861"
                           xFract="0.02105386"
                           y3="5.95095"
                           yFract="0.67324276"
                           z3="0.32206"
                           zFract="0.03892186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67702"
                           xFract="0.1897246"
                           y3="7.62367"
                           yFract="0.86248089"
                           z3="1.43743"
                           zFract="0.17371749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21042"
                           xFract="0.02380523"
                           y3="5.85661"
                           yFract="0.66256989"
                           z3="2.8029"
                           zFract="0.33873841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4889"
                           xFract="0.16844221"
                           y3="7.42809"
                           yFract="0.84035454"
                           z3="4.18942"
                           zFract="0.50630328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26115"
                           xFract="0.02954442"
                           y3="5.74452"
                           yFract="0.64988893"
                           z3="5.39397"
                           zFract="0.65187656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22762"
                           xFract="0.13888308"
                           y3="7.60805"
                           yFract="0.86071377"
                           z3="6.76878"
                           zFract="0.81802625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11934"
                           xFract="0.35289711"
                           y3="0.15072"
                           yFract="0.01705125"
                           z3="8.05045"
                           zFract="0.9729197"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.76998"
                           xFract="0.53963729"
                           y3="1.46875"
                           yFract="0.1661626"
                           z3="1.16701"
                           zFract="0.14103647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1262"
                           xFract="0.3536732"
                           y3="0.26404"
                           yFract="0.02987137"
                           z3="2.92966"
                           zFract="0.35405771"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57634"
                           xFract="0.51773041"
                           y3="1.54575"
                           yFract="0.17487376"
                           z3="4.10635"
                           zFract="0.49626404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06054"
                           xFract="0.34624495"
                           y3="0.17618"
                           yFract="0.01993159"
                           z3="5.61476"
                           zFract="0.67855966"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63968"
                           xFract="0.52489619"
                           y3="1.52699"
                           yFract="0.1727514"
                           z3="6.77316"
                           zFract="0.81855558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07592"
                           xFract="0.34798492"
                           y3="2.71506"
                           yFract="0.30716012"
                           z3="8.26202"
                           zFract="0.99848853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94307"
                           xFract="0.44608732"
                           y3="4.55911"
                           yFract="0.51578115"
                           z3="1.05993"
                           zFract="0.12809554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08583"
                           xFract="0.34910606"
                           y3="2.92695"
                           yFract="0.33113165"
                           z3="2.75161"
                           zFract="0.33253987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15632"
                           xFract="0.47021272"
                           y3="4.60069"
                           yFract="0.52048518"
                           z3="4.1168"
                           zFract="0.49752695"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11423"
                           xFract="0.35231901"
                           y3="2.76433"
                           yFract="0.31273413"
                           z3="5.61585"
                           zFract="0.67869139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12476"
                           xFract="0.46664227"
                           y3="4.42746"
                           yFract="0.50088732"
                           z3="6.98289"
                           zFract="0.84390205"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72421"
                           xFract="0.30819528"
                           y3="6.2246"
                           yFract="0.70420133"
                           z3="8.15559"
                           zFract="0.98562617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46351"
                           xFract="0.50496573"
                           y3="7.26881"
                           yFract="0.82233488"
                           z3="1.36701"
                           zFract="0.16520703"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83574"
                           xFract="0.32081288"
                           y3="5.92438"
                           yFract="0.67023685"
                           z3="2.72575"
                           zFract="0.32941461"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35484"
                           xFract="0.49267168"
                           y3="7.26684"
                           yFract="0.82211201"
                           z3="4.25175"
                           zFract="0.51383604"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78764"
                           xFract="0.31537124"
                           y3="5.94182"
                           yFract="0.67220987"
                           z3="5.64826"
                           zFract="0.68260823"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45075"
                           xFract="0.50352217"
                           y3="7.10104"
                           yFract="0.80335473"
                           z3="6.83102"
                           zFract="0.82554813"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25365"
                           xFract="0.70748782"
                           y3="8.67757"
                           yFract="0.98171069"
                           z3="7.99363"
                           zFract="0.96605284"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12523"
                           xFract="0.80609139"
                           y3="1.79316"
                           yFract="0.20286374"
                           z3="1.33023"
                           zFract="0.16076207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8445"
                           xFract="0.66119987"
                           y3="8.71352"
                           yFract="0.98577778"
                           z3="2.80522"
                           zFract="0.33901879"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06171"
                           xFract="0.79890524"
                           y3="1.6175"
                           yFract="0.18299098"
                           z3="4.11842"
                           zFract="0.49772273"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8300"
                           xFract="0.65955945"
                           y3="8.64512"
                           yFract="0.97803956"
                           z3="5.48293"
                           zFract="0.66262763"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55872"
                           xFract="0.85513297"
                           y3="1.62318"
                           yFract="0.18363357"
                           z3="6.70308"
                           zFract="0.81008622"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93355"
                           xFract="0.67127427"
                           y3="3.36225"
                           yFract="0.380378"
                           z3="8.07039"
                           zFract="0.9753295"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33954"
                           xFract="0.8303367"
                           y3="4.19491"
                           yFract="0.47457848"
                           z3="1.43155"
                           zFract="0.17300687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.64102"
                           xFract="0.63817977"
                           y3="3.14465"
                           yFract="0.35576049"
                           z3="2.74487"
                           zFract="0.33172532"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44093"
                           xFract="0.84180715"
                           y3="4.5035"
                           yFract="0.50948988"
                           z3="4.07853"
                           zFract="0.49290191"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87295"
                           xFract="0.66441847"
                           y3="3.18684"
                           yFract="0.36053352"
                           z3="5.50136"
                           zFract="0.66485495"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5608"
                           xFract="0.85536828"
                           y3="4.84692"
                           yFract="0.54834166"
                           z3="6.99534"
                           zFract="0.84540666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86976"
                           xFract="0.66405758"
                           y3="5.81951"
                           yFract="0.6583727"
                           z3="0.05079"
                           zFract="0.00613812"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41495"
                           xFract="0.83886799"
                           y3="7.22765"
                           yFract="0.81767837"
                           z3="1.49623"
                           zFract="0.18082364"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74085"
                           xFract="0.64947374"
                           y3="5.56298"
                           yFract="0.62935095"
                           z3="2.66123"
                           zFract="0.32161719"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20652"
                           xFract="0.81528789"
                           y3="7.17355"
                           yFract="0.81155793"
                           z3="4.10364"
                           zFract="0.49593652"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98588"
                           xFract="0.67719446"
                           y3="5.70518"
                           yFract="0.64543832"
                           z3="5.63998"
                           zFract="0.68160757"/>
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                           id="a54"
                           x3="7.52174"
                           xFract="0.85094935"
                           y3="7.10719"
                           yFract="0.80405049"
                           z3="6.79544"
                           zFract="0.82124818"/>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s2;s7;s2s4s8;s8s9;;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s21s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s28s33;s10s12s16s17s18s28s30s31s34;s31s34s35;s36;s20;s32s34;s5s11s22;s34s36s37s39;s5s11s40;s24s30;s38;s20s22s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s1s3s39s49;s26s28s32s44s45s46s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.433">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70195"
                           xFract="0.98446885"
                           y3="8.83672"
                           yFract="0.99971564"
                           z3="0.27145"
                           zFract="0.0328055"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46898"
                           xFract="0.16618862"
                           y3="1.23828"
                           yFract="0.14008907"
                           z3="1.66954"
                           zFract="0.20176864"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63141"
                           xFract="0.97648852"
                           y3="8.8344"
                           yFract="0.99945318"
                           z3="2.90735"
                           zFract="0.35136149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46529"
                           xFract="0.16577116"
                           y3="1.52417"
                           yFract="0.17243237"
                           z3="4.21342"
                           zFract="0.50920375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55931"
                           xFract="0.9683317"
                           y3="0.07681"
                           yFract="0.00868967"
                           z3="5.41478"
                           zFract="0.65439151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35248"
                           xFract="0.15300874"
                           y3="1.33328"
                           yFract="0.15083661"
                           z3="6.80791"
                           zFract="0.82275522"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06446"
                           xFract="0.00729249"
                           y3="2.67485"
                           yFract="0.30261108"
                           z3="0.04881"
                           zFract="0.00589883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40502"
                           xFract="0.1589527"
                           y3="4.22326"
                           yFract="0.47778577"
                           z3="1.38952"
                           zFract="0.16792743"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00001"
                           xFract="0.00000113"
                           y3="2.79393"
                           yFract="0.31608284"
                           z3="2.93138"
                           zFract="0.35426558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77568"
                           xFract="0.2008862"
                           y3="4.30004"
                           yFract="0.48647205"
                           z3="4.03042"
                           zFract="0.48708768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65962"
                           xFract="0.97967997"
                           y3="3.04909"
                           yFract="0.34494959"
                           z3="5.55581"
                           zFract="0.67143538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53696"
                           xFract="0.17387933"
                           y3="4.24715"
                           yFract="0.48048849"
                           z3="6.98913"
                           zFract="0.84465617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19211"
                           xFract="0.02173378"
                           y3="5.94986"
                           yFract="0.67311945"
                           z3="0.32162"
                           zFract="0.03886869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66418"
                           xFract="0.18827198"
                           y3="7.63093"
                           yFract="0.86330223"
                           z3="1.43837"
                           zFract="0.17383109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19981"
                           xFract="0.0226049"
                           y3="5.85337"
                           yFract="0.66220335"
                           z3="2.80372"
                           zFract="0.33883751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49449"
                           xFract="0.16907461"
                           y3="7.43052"
                           yFract="0.84062945"
                           z3="4.1843"
                           zFract="0.50568451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25625"
                           xFract="0.02899007"
                           y3="5.74569"
                           yFract="0.65002129"
                           z3="5.37799"
                           zFract="0.64994533"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21512"
                           xFract="0.13746893"
                           y3="7.60466"
                           yFract="0.86033025"
                           z3="6.74473"
                           zFract="0.81511974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1176"
                           xFract="0.35270027"
                           y3="0.15845"
                           yFract="0.01792576"
                           z3="8.04715"
                           zFract="0.97252088"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7624"
                           xFract="0.53877975"
                           y3="1.46828"
                           yFract="0.16610943"
                           z3="1.17784"
                           zFract="0.1423453"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12385"
                           xFract="0.35340734"
                           y3="0.26176"
                           yFract="0.02961343"
                           z3="2.93126"
                           zFract="0.35425108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58269"
                           xFract="0.5184488"
                           y3="1.54995"
                           yFract="0.17534891"
                           z3="4.11501"
                           zFract="0.49731062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05862"
                           xFract="0.34602774"
                           y3="0.17592"
                           yFract="0.01990218"
                           z3="5.60296"
                           zFract="0.6771336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64116"
                           xFract="0.52506363"
                           y3="1.51408"
                           yFract="0.17129087"
                           z3="6.78168"
                           zFract="0.81958525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06198"
                           xFract="0.34640786"
                           y3="2.71535"
                           yFract="0.30719293"
                           z3="8.25833"
                           zFract="0.99804259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.94497"
                           xFract="0.44630227"
                           y3="4.53327"
                           yFract="0.51285782"
                           z3="1.04392"
                           zFract="0.12616069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09156"
                           xFract="0.34975431"
                           y3="2.94293"
                           yFract="0.3329395"
                           z3="2.75065"
                           zFract="0.33242385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16429"
                           xFract="0.47111438"
                           y3="4.59064"
                           yFract="0.5193482"
                           z3="4.11889"
                           zFract="0.49777953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11534"
                           xFract="0.35244459"
                           y3="2.76776"
                           yFract="0.31312217"
                           z3="5.61357"
                           zFract="0.67841584"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1106"
                           xFract="0.46504032"
                           y3="4.43745"
                           yFract="0.50201751"
                           z3="6.96932"
                           zFract="0.84226207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71253"
                           xFract="0.30687389"
                           y3="6.23004"
                           yFract="0.70481677"
                           z3="8.17046"
                           zFract="0.98742325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47183"
                           xFract="0.50590699"
                           y3="7.27151"
                           yFract="0.82264033"
                           z3="1.37372"
                           zFract="0.16601796"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83397"
                           xFract="0.32061264"
                           y3="5.9019"
                           yFract="0.66769364"
                           z3="2.7209"
                           zFract="0.32882848"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35272"
                           xFract="0.49243184"
                           y3="7.27716"
                           yFract="0.82327953"
                           z3="4.25388"
                           zFract="0.51409345"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78348"
                           xFract="0.31490061"
                           y3="5.94128"
                           yFract="0.67214878"
                           z3="5.64363"
                           zFract="0.68204868"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43852"
                           xFract="0.50213856"
                           y3="7.08442"
                           yFract="0.80147447"
                           z3="6.84213"
                           zFract="0.8268908"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25562"
                           xFract="0.70771069"
                           y3="8.67947"
                           yFract="0.98192564"
                           z3="8.00163"
                           zFract="0.96701966"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13559"
                           xFract="0.80726344"
                           y3="1.79873"
                           yFract="0.20349389"
                           z3="1.33904"
                           zFract="0.16182678"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84616"
                           xFract="0.66138766"
                           y3="8.70868"
                           yFract="0.98523022"
                           z3="2.80404"
                           zFract="0.33887618"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05307"
                           xFract="0.79792778"
                           y3="1.6173"
                           yFract="0.18296835"
                           z3="4.13144"
                           zFract="0.49929623"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83308"
                           xFract="0.6599079"
                           y3="8.64706"
                           yFract="0.97825903"
                           z3="5.47927"
                           zFract="0.66218531"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56159"
                           xFract="0.85545766"
                           y3="1.60941"
                           yFract="0.18207574"
                           z3="6.70854"
                           zFract="0.81074607"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93741"
                           xFract="0.67171096"
                           y3="3.34988"
                           yFract="0.37897856"
                           z3="8.06762"
                           zFract="0.97499474"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34155"
                           xFract="0.8305641"
                           y3="4.20126"
                           yFract="0.47529687"
                           z3="1.41282"
                           zFract="0.1707433"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.6469"
                           xFract="0.63884499"
                           y3="3.13722"
                           yFract="0.35491991"
                           z3="2.75422"
                           zFract="0.33285529"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43708"
                           xFract="0.8413716"
                           y3="4.51532"
                           yFract="0.5108271"
                           z3="4.08456"
                           zFract="0.49363065"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87834"
                           xFract="0.66502825"
                           y3="3.18976"
                           yFract="0.36086387"
                           z3="5.51151"
                           zFract="0.6660816"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5769"
                           xFract="0.85718971"
                           y3="4.86043"
                           yFract="0.54987008"
                           z3="6.9993"
                           zFract="0.84588524"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85785"
                           xFract="0.66271018"
                           y3="5.81778"
                           yFract="0.65817698"
                           z3="0.04363"
                           zFract="0.00527281"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42795"
                           xFract="0.8403387"
                           y3="7.22572"
                           yFract="0.81746002"
                           z3="1.50267"
                           zFract="0.18160193"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74943"
                           xFract="0.65044441"
                           y3="5.55947"
                           yFract="0.62895386"
                           z3="2.66934"
                           zFract="0.3225973"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20582"
                           xFract="0.81520869"
                           y3="7.17844"
                           yFract="0.81211114"
                           z3="4.10334"
                           zFract="0.49590027"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97498"
                           xFract="0.67596133"
                           y3="5.70051"
                           yFract="0.64490999"
                           z3="5.63557"
                           zFract="0.68107461"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50914"
                           xFract="0.84952389"
                           y3="7.11332"
                           yFract="0.80474399"
                           z3="6.7854"
                           zFract="0.82003482"/>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.434">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.70938"
                           xFract="0.98530942"
                           y3="0.00739"
                           yFract="0.00083605"
                           z3="0.26803"
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                     <atom elementType="Cu"
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                           z3="1.6638"
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                     <atom elementType="Cu"
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                           xFract="0.97665256"
                           y3="8.83053"
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                           z3="2.91796"
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                           xFract="0.16682555"
                           y3="1.52412"
                           yFract="0.17242672"
                           z3="4.21259"
                           zFract="0.50910344"/>
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                           y3="0.06728"
                           yFract="0.00761152"
                           z3="5.41681"
                           zFract="0.65463684"/>
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                           xFract="0.15506322"
                           y3="1.32831"
                           yFract="0.15027434"
                           z3="6.81321"
                           zFract="0.82339574"/>
                     <atom elementType="Cu"
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                           x3="0.07157"
                           xFract="0.00809686"
                           y3="2.66675"
                           yFract="0.30169471"
                           z3="0.04811"
                           zFract="0.00581423"/>
                     <atom elementType="Cu"
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                           x3="1.40224"
                           xFract="0.15863819"
                           y3="4.21488"
                           yFract="0.47683773"
                           z3="1.3919"
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                           x3="8.82016"
                           xFract="0.99784218"
                           y3="2.82261"
                           yFract="0.31932746"
                           z3="2.91971"
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                           x3="1.76789"
                           xFract="0.2000049"
                           y3="4.31808"
                           yFract="0.48851295"
                           z3="4.03561"
                           zFract="0.48771491"/>
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                           x3="8.65512"
                           xFract="0.97917087"
                           y3="3.05465"
                           yFract="0.34557861"
                           z3="5.55056"
                           zFract="0.67080091"/>
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                           y3="4.24295"
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                           z3="6.99526"
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                           yFract="0.67302668"
                           z3="0.32003"
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                           y3="7.63858"
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                           xFract="0.021391"
                           y3="5.8503"
                           yFract="0.66185603"
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                           y3="0.16508"
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                           z3="8.04513"
                           zFract="0.97227676"/>
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                           y3="1.46723"
                           yFract="0.16599064"
                           z3="1.18877"
                           zFract="0.14366622"/>
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                           y3="0.25771"
                           yFract="0.02915524"
                           z3="2.93229"
                           zFract="0.35437556"/>
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                           xFract="0.51920339"
                           y3="1.55397"
                           yFract="0.17580371"
                           z3="4.12469"
                           zFract="0.49848048"/>
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                           y3="0.17435"
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                           z3="5.59021"
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                           z3="6.7913"
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                           y3="4.50802"
                           yFract="0.51000123"
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                           y3="2.95725"
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                           yFract="0.70534623"
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;s8;s9;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s26s28s32s44s45s46s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.435">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71673"
                           xFract="0.98614094"
                           y3="0.01768"
                           yFract="0.00200017"
                           z3="0.26365"
                           zFract="0.03186285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47637"
                           xFract="0.16702466"
                           y3="1.2486"
                           yFract="0.14125659"
                           z3="1.65685"
                           zFract="0.20023502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63422"
                           xFract="0.97680642"
                           y3="8.82708"
                           yFract="0.99862505"
                           z3="2.92828"
                           zFract="0.35389094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48374"
                           xFract="0.16785845"
                           y3="1.52388"
                           yFract="0.17239956"
                           z3="4.21219"
                           zFract="0.5090551"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59263"
                           xFract="0.97210126"
                           y3="0.05706"
                           yFract="0.00645531"
                           z3="5.41753"
                           zFract="0.65472385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38825"
                           xFract="0.15705547"
                           y3="1.32393"
                           yFract="0.14977882"
                           z3="6.81863"
                           zFract="0.82405076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07906"
                           xFract="0.00894421"
                           y3="2.65971"
                           yFract="0.30089826"
                           z3="0.0476"
                           zFract="0.00575259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40012"
                           xFract="0.15839835"
                           y3="4.20618"
                           yFract="0.47585348"
                           z3="1.39429"
                           zFract="0.1685039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80097"
                           xFract="0.99567117"
                           y3="2.85162"
                           yFract="0.32260942"
                           z3="2.90756"
                           zFract="0.35138687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75805"
                           xFract="0.19889168"
                           y3="4.33532"
                           yFract="0.49046334"
                           z3="4.04223"
                           zFract="0.48851495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6527"
                           xFract="0.9788971"
                           y3="3.06168"
                           yFract="0.34637392"
                           z3="5.54409"
                           zFract="0.67001899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56532"
                           xFract="0.17708775"
                           y3="4.23893"
                           yFract="0.47955855"
                           z3="7.00142"
                           zFract="0.84614145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20454"
                           xFract="0.02314002"
                           y3="5.94853"
                           yFract="0.67296899"
                           z3="0.31732"
                           zFract="0.03834902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63748"
                           xFract="0.18525136"
                           y3="7.64656"
                           yFract="0.86507048"
                           z3="1.4427"
                           zFract="0.17435438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17833"
                           xFract="0.02017483"
                           y3="5.84741"
                           yFract="0.66152908"
                           z3="2.80504"
                           zFract="0.33899703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50665"
                           xFract="0.1704503"
                           y3="7.43904"
                           yFract="0.84159333"
                           z3="4.17287"
                           zFract="0.50430317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24629"
                           xFract="0.02786328"
                           y3="5.74834"
                           yFract="0.65032109"
                           z3="5.34638"
                           zFract="0.64612518"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19185"
                           xFract="0.13483635"
                           y3="7.59747"
                           yFract="0.85951683"
                           z3="6.69929"
                           zFract="0.80962818"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11329"
                           xFract="0.35221267"
                           y3="0.17047"
                           yFract="0.01928561"
                           z3="8.04443"
                           zFract="0.97219216"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.74536"
                           xFract="0.53685198"
                           y3="1.46565"
                           yFract="0.16581189"
                           z3="1.19974"
                           zFract="0.14499198"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12068"
                           xFract="0.35304871"
                           y3="0.25201"
                           yFract="0.02851039"
                           z3="2.93274"
                           zFract="0.35442994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59618"
                           xFract="0.51997495"
                           y3="1.55774"
                           yFract="0.17623021"
                           z3="4.13529"
                           zFract="0.49976152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05519"
                           xFract="0.3456397"
                           y3="0.17149"
                           yFract="0.019401"
                           z3="5.57661"
                           zFract="0.67394912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64924"
                           xFract="0.52597773"
                           y3="1.48779"
                           yFract="0.16831663"
                           z3="6.80186"
                           zFract="0.82202406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02948"
                           xFract="0.34273108"
                           y3="2.71172"
                           yFract="0.30678226"
                           z3="8.25084"
                           zFract="0.9971374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95305"
                           xFract="0.44721638"
                           y3="4.48362"
                           yFract="0.50724081"
                           z3="1.01738"
                           zFract="0.12295326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10336"
                           xFract="0.35108927"
                           y3="2.96987"
                           yFract="0.33598728"
                           z3="2.74512"
                           zFract="0.33175553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18364"
                           xFract="0.47330348"
                           y3="4.56925"
                           yFract="0.51692831"
                           z3="4.12791"
                           zFract="0.49886962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11356"
                           xFract="0.35224321"
                           y3="2.77653"
                           yFract="0.31411434"
                           z3="5.60662"
                           zFract="0.67757592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.08493"
                           xFract="0.46213622"
                           y3="4.4599"
                           yFract="0.50455732"
                           z3="6.93938"
                           zFract="0.83864374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68775"
                           xFract="0.30407048"
                           y3="6.23859"
                           yFract="0.70578405"
                           z3="8.20007"
                           zFract="0.9910017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48671"
                           xFract="0.50759039"
                           y3="7.27955"
                           yFract="0.82354992"
                           z3="1.38672"
                           zFract="0.16758904"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83064"
                           xFract="0.32023591"
                           y3="5.86099"
                           yFract="0.66306541"
                           z3="2.7086"
                           zFract="0.32734199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34787"
                           xFract="0.49188315"
                           y3="7.29566"
                           yFract="0.82537247"
                           z3="4.25569"
                           zFract="0.5143122"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77294"
                           xFract="0.3137082"
                           y3="5.94019"
                           yFract="0.67202546"
                           z3="5.63271"
                           zFract="0.68072897"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41592"
                           xFract="0.49958178"
                           y3="7.05686"
                           yFract="0.79835655"
                           z3="6.86502"
                           zFract="0.82965712"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25583"
                           xFract="0.70773444"
                           y3="8.68471"
                           yFract="0.98251845"
                           z3="8.02049"
                           zFract="0.96929895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15699"
                           xFract="0.80968446"
                           y3="1.80417"
                           yFract="0.20410933"
                           z3="1.35796"
                           zFract="0.16411331"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85006"
                           xFract="0.66182888"
                           y3="8.70023"
                           yFract="0.98427426"
                           z3="2.80027"
                           zFract="0.33842057"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.03802"
                           xFract="0.79622515"
                           y3="1.61561"
                           yFract="0.18277716"
                           z3="4.15677"
                           zFract="0.50235744"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84149"
                           xFract="0.66085934"
                           y3="8.6527"
                           yFract="0.9788971"
                           z3="5.4734"
                           zFract="0.6614759"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55751"
                           xFract="0.85499608"
                           y3="1.57821"
                           yFract="0.17854602"
                           z3="6.72639"
                           zFract="0.81290329"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94349"
                           xFract="0.6723988"
                           y3="3.32102"
                           yFract="0.37571357"
                           z3="8.06088"
                           zFract="0.97418019"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35097"
                           xFract="0.8316298"
                           y3="4.21867"
                           yFract="0.4772665"
                           z3="1.37665"
                           zFract="0.16637205"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.65888"
                           xFract="0.64020031"
                           y3="3.12368"
                           yFract="0.35338811"
                           z3="2.77212"
                           zFract="0.33501856"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42866"
                           xFract="0.84041902"
                           y3="4.53767"
                           yFract="0.5133556"
                           z3="4.09525"
                           zFract="0.49492257"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88894"
                           xFract="0.66622745"
                           y3="3.19726"
                           yFract="0.36171236"
                           z3="5.53249"
                           zFract="0.6686171"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61286"
                           xFract="0.86125794"
                           y3="4.87697"
                           yFract="0.55174128"
                           z3="7.00929"
                           zFract="0.84709256"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83502"
                           xFract="0.66012737"
                           y3="5.81516"
                           yFract="0.65788057"
                           z3="0.0307"
                           zFract="0.00371018"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44987"
                           xFract="0.84281855"
                           y3="7.22115"
                           yFract="0.81694301"
                           z3="1.51614"
                           zFract="0.18322982"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76662"
                           xFract="0.65238915"
                           y3="5.55731"
                           yFract="0.62870949"
                           z3="2.68438"
                           zFract="0.32441493"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20645"
                           xFract="0.81527997"
                           y3="7.1861"
                           yFract="0.81297773"
                           z3="4.1026"
                           zFract="0.49581084"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94807"
                           xFract="0.67291694"
                           y3="5.6918"
                           yFract="0.64392461"
                           z3="5.62316"
                           zFract="0.67957482"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48609"
                           xFract="0.84691619"
                           y3="7.13036"
                           yFract="0.80667175"
                           z3="6.76588"
                           zFract="0.81767577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;s8;s9;;s8;s13;s8s10s13s14;s15;s10s12s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s26s28s32s44s45s46s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.436">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72391"
                           xFract="0.98695322"
                           y3="0.02825"
                           yFract="0.00319598"
                           z3="0.25835"
                           zFract="0.03122233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47996"
                           xFract="0.16743081"
                           y3="1.25589"
                           yFract="0.14208132"
                           z3="1.64885"
                           zFract="0.1992682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63553"
                           xFract="0.97695462"
                           y3="8.82416"
                           yFract="0.9982947"
                           z3="2.93821"
                           zFract="0.35509101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49247"
                           xFract="0.16884609"
                           y3="1.52361"
                           yFract="0.17236902"
                           z3="4.21207"
                           zFract="0.5090406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60944"
                           xFract="0.97400301"
                           y3="0.04642"
                           yFract="0.00525159"
                           z3="5.41688"
                           zFract="0.6546453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40515"
                           xFract="0.1589674"
                           y3="1.32021"
                           yFract="0.14935797"
                           z3="6.82405"
                           zFract="0.82470578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08691"
                           xFract="0.0098323"
                           y3="2.65375"
                           yFract="0.300224"
                           z3="0.04722"
                           zFract="0.00570667"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39867"
                           xFract="0.15823431"
                           y3="4.19722"
                           yFract="0.47483981"
                           z3="1.39664"
                           zFract="0.1687879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78189"
                           xFract="0.99351262"
                           y3="2.8807"
                           yFract="0.3258993"
                           z3="2.89517"
                           zFract="0.3498895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74631"
                           xFract="0.19756351"
                           y3="4.3515"
                           yFract="0.49229382"
                           z3="4.05019"
                           zFract="0.48947694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65222"
                           xFract="0.97884279"
                           y3="3.06988"
                           yFract="0.34730161"
                           z3="5.53662"
                           zFract="0.66911622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5783"
                           xFract="0.17855621"
                           y3="4.23517"
                           yFract="0.47913317"
                           z3="7.00756"
                           zFract="0.84688349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21098"
                           xFract="0.02386859"
                           y3="5.94837"
                           yFract="0.67295088"
                           z3="0.31355"
                           zFract="0.03789341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62377"
                           xFract="0.18370032"
                           y3="7.65479"
                           yFract="0.86600156"
                           z3="1.44626"
                           zFract="0.17478462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16767"
                           xFract="0.01896884"
                           y3="5.84471"
                           yFract="0.66122362"
                           z3="2.80544"
                           zFract="0.33904537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51325"
                           xFract="0.17119697"
                           y3="7.44493"
                           yFract="0.84225968"
                           z3="4.16643"
                           zFract="0.50352487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24128"
                           xFract="0.02729648"
                           y3="5.74992"
                           yFract="0.65049984"
                           z3="5.33104"
                           zFract="0.64427129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18141"
                           xFract="0.13365525"
                           y3="7.59346"
                           yFract="0.85906318"
                           z3="6.67836"
                           zFract="0.80709873"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11075"
                           xFract="0.35192531"
                           y3="0.17449"
                           yFract="0.0197404"
                           z3="8.04508"
                           zFract="0.97227072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.73605"
                           xFract="0.53579872"
                           y3="1.46359"
                           yFract="0.16557884"
                           z3="1.21073"
                           zFract="0.14632015"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11997"
                           xFract="0.35296839"
                           y3="0.24478"
                           yFract="0.02769245"
                           z3="2.93264"
                           zFract="0.35441786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60298"
                           xFract="0.52074425"
                           y3="1.56117"
                           yFract="0.17661826"
                           z3="4.14671"
                           zFract="0.50114166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05379"
                           xFract="0.34548131"
                           y3="0.16738"
                           yFract="0.01893603"
                           z3="5.56232"
                           zFract="0.67222214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6556"
                           xFract="0.52669725"
                           y3="1.4747"
                           yFract="0.16683573"
                           z3="6.81321"
                           zFract="0.82339574"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01117"
                           xFract="0.34065963"
                           y3="2.70759"
                           yFract="0.30631502"
                           z3="8.24694"
                           zFract="0.99666607"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.95933"
                           xFract="0.44792685"
                           y3="4.46025"
                           yFract="0.50459692"
                           z3="1.00691"
                           zFract="0.12168793"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1092"
                           xFract="0.35174996"
                           y3="2.98075"
                           yFract="0.33721815"
                           z3="2.74082"
                           zFract="0.33123586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19479"
                           xFract="0.4745649"
                           y3="4.55813"
                           yFract="0.51567028"
                           z3="4.13479"
                           zFract="0.49970109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11086"
                           xFract="0.35193776"
                           y3="2.78159"
                           yFract="0.31468679"
                           z3="5.60209"
                           zFract="0.67702845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07375"
                           xFract="0.46087141"
                           y3="4.47205"
                           yFract="0.50593188"
                           z3="6.92342"
                           zFract="0.83671493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67483"
                           xFract="0.30260882"
                           y3="6.24163"
                           yFract="0.70612797"
                           z3="8.21475"
                           zFract="0.99277582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49312"
                           xFract="0.50831557"
                           y3="7.28473"
                           yFract="0.82413594"
                           z3="1.39296"
                           zFract="0.16834316"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82929"
                           xFract="0.32008318"
                           y3="5.84283"
                           yFract="0.66101093"
                           z3="2.70098"
                           zFract="0.32642109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34512"
                           xFract="0.49157204"
                           y3="7.30364"
                           yFract="0.82627526"
                           z3="4.25534"
                           zFract="0.5142699"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76656"
                           xFract="0.31298641"
                           y3="5.9398"
                           yFract="0.67198134"
                           z3="5.6264"
                           zFract="0.67996639"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40561"
                           xFract="0.49841539"
                           y3="7.04623"
                           yFract="0.79715396"
                           z3="6.87655"
                           zFract="0.83105056"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25406"
                           xFract="0.7075342"
                           y3="8.68795"
                           yFract="0.982885"
                           z3="8.03137"
                           zFract="0.97061383"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16775"
                           xFract="0.81090176"
                           y3="1.80403"
                           yFract="0.20409349"
                           z3="1.36799"
                           zFract="0.16532547"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85233"
                           xFract="0.66208569"
                           y3="8.69677"
                           yFract="0.98388282"
                           z3="2.79775"
                           zFract="0.33811602"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.03198"
                           xFract="0.79554183"
                           y3="1.61406"
                           yFract="0.18260181"
                           z3="4.16899"
                           zFract="0.50383426"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84669"
                           xFract="0.66144762"
                           y3="8.65626"
                           yFract="0.97929985"
                           z3="5.47136"
                           zFract="0.66122936"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55109"
                           xFract="0.85426977"
                           y3="1.56116"
                           yFract="0.17661712"
                           z3="6.73826"
                           zFract="0.81433782"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94561"
                           xFract="0.67263864"
                           y3="3.30481"
                           yFract="0.3738797"
                           z3="8.05684"
                           zFract="0.97369195"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35808"
                           xFract="0.83243417"
                           y3="4.22966"
                           yFract="0.47850982"
                           z3="1.35927"
                           zFract="0.16427163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66517"
                           xFract="0.64091191"
                           y3="3.11778"
                           yFract="0.35272063"
                           z3="2.78045"
                           zFract="0.33602526"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42399"
                           xFract="0.8398907"
                           y3="4.54802"
                           yFract="0.51452651"
                           z3="4.09992"
                           zFract="0.49548695"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89413"
                           xFract="0.66681461"
                           y3="3.20172"
                           yFract="0.36221693"
                           z3="5.54337"
                           zFract="0.66993197"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63218"
                           xFract="0.86344365"
                           y3="4.8802"
                           yFract="0.5521067"
                           z3="7.01514"
                           zFract="0.84779955"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82437"
                           xFract="0.65892252"
                           y3="5.81411"
                           yFract="0.65776178"
                           z3="0.0250"
                           zFract="0.00302132"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45871"
                           xFract="0.84381864"
                           y3="7.21861"
                           yFract="0.81665565"
                           z3="1.52293"
                           zFract="0.18405041"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77504"
                           xFract="0.65334172"
                           y3="5.55862"
                           yFract="0.62885769"
                           z3="2.69111"
                           zFract="0.32522827"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20772"
                           xFract="0.81542364"
                           y3="7.18879"
                           yFract="0.81328206"
                           z3="4.10227"
                           zFract="0.49577096"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93248"
                           xFract="0.67115322"
                           y3="5.68783"
                           yFract="0.64347548"
                           z3="5.61551"
                           zFract="0.6786503"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4756"
                           xFract="0.84572944"
                           y3="7.14103"
                           yFract="0.80787887"
                           z3="6.75643"
                           zFract="0.81653371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;s8;s9;;s8;s13;s8s10s13;s15;s10s12s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s28s32s44s45s46s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.437">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73083"
                           xFract="0.9877361"
                           y3="0.03901"
                           yFract="0.00441328"
                           z3="0.25213"
                           zFract="0.03047063"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48346"
                           xFract="0.16782677"
                           y3="1.26457"
                           yFract="0.14306331"
                           z3="1.63999"
                           zFract="0.19819744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63682"
                           xFract="0.97710056"
                           y3="8.82186"
                           yFract="0.9980345"
                           z3="2.94768"
                           zFract="0.35623548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50063"
                           xFract="0.16976925"
                           y3="1.52344"
                           yFract="0.17234979"
                           z3="4.21206"
                           zFract="0.50903939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62607"
                           xFract="0.97588439"
                           y3="0.03571"
                           yFract="0.00403994"
                           z3="5.41483"
                           zFract="0.65439755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42118"
                           xFract="0.16078091"
                           y3="1.31716"
                           yFract="0.14901292"
                           z3="6.82935"
                           zFract="0.8253463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09502"
                           xFract="0.0107498"
                           y3="2.64887"
                           yFract="0.29967191"
                           z3="0.0469"
                           zFract="0.005668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39789"
                           xFract="0.15814607"
                           y3="4.1881"
                           yFract="0.47380805"
                           z3="1.39893"
                           zFract="0.16906466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76311"
                           xFract="0.991388"
                           y3="2.90961"
                           yFract="0.32916994"
                           z3="2.88279"
                           zFract="0.34839334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73286"
                           xFract="0.19604189"
                           y3="4.36634"
                           yFract="0.4939727"
                           z3="4.05937"
                           zFract="0.49058637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65351"
                           xFract="0.97898873"
                           y3="3.07894"
                           yFract="0.34832658"
                           z3="5.52841"
                           zFract="0.66812402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59026"
                           xFract="0.17990926"
                           y3="4.23174"
                           yFract="0.47874513"
                           z3="7.01356"
                           zFract="0.8476086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21755"
                           xFract="0.02461186"
                           y3="5.9486"
                           yFract="0.6729769"
                           z3="0.30878"
                           zFract="0.03731694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6099"
                           xFract="0.18213118"
                           y3="7.66323"
                           yFract="0.86695639"
                           z3="1.45082"
                           zFract="0.17533571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15721"
                           xFract="0.01778548"
                           y3="5.84221"
                           yFract="0.66094079"
                           z3="2.80559"
                           zFract="0.3390635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52019"
                           xFract="0.17198211"
                           y3="7.45176"
                           yFract="0.84303237"
                           z3="4.15941"
                           zFract="0.50267649"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23625"
                           xFract="0.02672743"
                           y3="5.75176"
                           yFract="0.65070801"
                           z3="5.31621"
                           zFract="0.64247905"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17201"
                           xFract="0.13259181"
                           y3="7.58902"
                           yFract="0.85856087"
                           z3="6.65894"
                           zFract="0.80475177"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10798"
                           xFract="0.35161194"
                           y3="0.17702"
                           yFract="0.02002662"
                           z3="8.04709"
                           zFract="0.97251363"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.72631"
                           xFract="0.53469681"
                           y3="1.46114"
                           yFract="0.16530166"
                           z3="1.22171"
                           zFract="0.14764712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11991"
                           xFract="0.3529616"
                           y3="0.23618"
                           yFract="0.02671951"
                           z3="2.93197"
                           zFract="0.35433688"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6096"
                           xFract="0.52149318"
                           y3="1.56419"
                           yFract="0.17695991"
                           z3="4.15882"
                           zFract="0.50260518"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05269"
                           xFract="0.34535687"
                           y3="0.16207"
                           yFract="0.0183353"
                           z3="5.54751"
                           zFract="0.67043231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66329"
                           xFract="0.52756724"
                           y3="1.46184"
                           yFract="0.16538086"
                           z3="6.82519"
                           zFract="0.82484355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99171"
                           xFract="0.33845808"
                           y3="2.70186"
                           yFract="0.30566678"
                           z3="8.24289"
                           zFract="0.99617662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.96714"
                           xFract="0.44881041"
                           y3="4.4381"
                           yFract="0.50209105"
                           z3="0.99826"
                           zFract="0.12064255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11488"
                           xFract="0.35239255"
                           y3="2.98986"
                           yFract="0.33824879"
                           z3="2.73573"
                           zFract="0.33062072"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2067"
                           xFract="0.47591231"
                           y3="4.54688"
                           yFract="0.51439754"
                           z3="4.14317"
                           zFract="0.50071384"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1071"
                           xFract="0.35151238"
                           y3="2.78694"
                           yFract="0.31529204"
                           z3="5.59697"
                           zFract="0.67640969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06385"
                           xFract="0.4597514"
                           y3="4.48457"
                           yFract="0.50734829"
                           z3="6.90712"
                           zFract="0.83474503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66171"
                           xFract="0.30112453"
                           y3="6.24379"
                           yFract="0.70637233"
                           z3="8.22932"
                           zFract="0.99453664"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49878"
                           xFract="0.5089559"
                           y3="7.29057"
                           yFract="0.82479663"
                           z3="1.39896"
                           zFract="0.16906828"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82832"
                           xFract="0.31997345"
                           y3="5.82631"
                           yFract="0.65914199"
                           z3="2.69233"
                           zFract="0.32537571"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34218"
                           xFract="0.49123943"
                           y3="7.31067"
                           yFract="0.82707058"
                           z3="4.25415"
                           zFract="0.51412608"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75948"
                           xFract="0.31218544"
                           y3="5.93963"
                           yFract="0.67196211"
                           z3="5.61952"
                           zFract="0.67913492"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39594"
                           xFract="0.4973214"
                           y3="7.03786"
                           yFract="0.79620705"
                           z3="6.88799"
                           zFract="0.83243311"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25107"
                           xFract="0.70719593"
                           y3="8.69151"
                           yFract="0.98328775"
                           z3="8.04327"
                           zFract="0.97205197"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17838"
                           xFract="0.81210435"
                           y3="1.80199"
                           yFract="0.2038627"
                           z3="1.37833"
                           zFract="0.16657509"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85485"
                           xFract="0.66237078"
                           y3="8.69394"
                           yFract="0.98356266"
                           z3="2.79488"
                           zFract="0.33776917"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02716"
                           xFract="0.79499653"
                           y3="1.61203"
                           yFract="0.18237215"
                           z3="4.18087"
                           zFract="0.50526999"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85247"
                           xFract="0.66210153"
                           y3="8.66022"
                           yFract="0.97974785"
                           z3="5.4700"
                           zFract="0.661065"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54216"
                           xFract="0.8532595"
                           y3="1.54344"
                           yFract="0.17461243"
                           z3="6.75168"
                           zFract="0.81595966"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94711"
                           xFract="0.67280834"
                           y3="3.28761"
                           yFract="0.37193383"
                           z3="8.05237"
                           zFract="0.97315174"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36656"
                           xFract="0.83339353"
                           y3="4.24209"
                           yFract="0.47991605"
                           z3="1.34236"
                           zFract="0.16222801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67177"
                           xFract="0.64165858"
                           y3="3.11256"
                           yFract="0.35213008"
                           z3="2.7882"
                           zFract="0.33696187"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41896"
                           xFract="0.83932164"
                           y3="4.5577"
                           yFract="0.51562163"
                           z3="4.10416"
                           zFract="0.49599937"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89923"
                           xFract="0.66739158"
                           y3="3.20657"
                           yFract="0.36276562"
                           z3="5.55452"
                           zFract="0.67127948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.65201"
                           xFract="0.86568705"
                           y3="4.8803"
                           yFract="0.55211801"
                           z3="7.0214"
                           zFract="0.84855609"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81443"
                           xFract="0.65779799"
                           y3="5.8131"
                           yFract="0.65764752"
                           z3="0.01984"
                           zFract="0.00239772"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46613"
                           xFract="0.84465808"
                           y3="7.21597"
                           yFract="0.81635698"
                           z3="1.52957"
                           zFract="0.18485287"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78321"
                           xFract="0.65426601"
                           y3="5.56147"
                           yFract="0.62918012"
                           z3="2.69719"
                           zFract="0.32596306"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20957"
                           xFract="0.81563294"
                           y3="7.19071"
                           yFract="0.81349927"
                           z3="4.10202"
                           zFract="0.49574074"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91576"
                           xFract="0.66926165"
                           y3="5.68419"
                           yFract="0.64306368"
                           z3="5.60716"
                           zFract="0.67764118"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46575"
                           xFract="0.84461509"
                           y3="7.15287"
                           yFract="0.80921836"
                           z3="6.74723"
                           zFract="0.81542187"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;s8;s9;;s8;s13;s8s10s13;s15;s10s12s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s28s32s44s45s46s49s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.438">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73743"
                           xFract="0.98848277"
                           y3="0.04984"
                           yFract="0.0056385"
                           z3="0.24503"
                           zFract="0.02961257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48687"
                           xFract="0.16821255"
                           y3="1.2746"
                           yFract="0.14419802"
                           z3="1.63043"
                           zFract="0.19704209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6381"
                           xFract="0.97724537"
                           y3="8.82028"
                           yFract="0.99785575"
                           z3="2.95658"
                           zFract="0.35731107"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50807"
                           xFract="0.17061095"
                           y3="1.5235"
                           yFract="0.17235657"
                           z3="4.21205"
                           zFract="0.50903818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64227"
                           xFract="0.97771713"
                           y3="0.02527"
                           yFract="0.00285885"
                           z3="5.41138"
                           zFract="0.65398061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43618"
                           xFract="0.16247789"
                           y3="1.3148"
                           yFract="0.14874593"
                           z3="6.8344"
                           zFract="0.82595661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10334"
                           xFract="0.01169106"
                           y3="2.64508"
                           yFract="0.29924314"
                           z3="0.04655"
                           zFract="0.0056257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39776"
                           xFract="0.15813136"
                           y3="4.17893"
                           yFract="0.47277063"
                           z3="1.40111"
                           zFract="0.16932811"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74479"
                           xFract="0.98931542"
                           y3="2.93812"
                           yFract="0.33239534"
                           z3="2.87063"
                           zFract="0.34692377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71793"
                           xFract="0.19435282"
                           y3="4.37962"
                           yFract="0.49547509"
                           z3="4.0696"
                           zFract="0.49182269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65641"
                           xFract="0.97931682"
                           y3="3.08854"
                           yFract="0.34941265"
                           z3="5.51968"
                           zFract="0.66706897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60102"
                           xFract="0.18112656"
                           y3="4.22874"
                           yFract="0.47840574"
                           z3="7.01937"
                           zFract="0.84831076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22425"
                           xFract="0.02536985"
                           y3="5.94926"
                           yFract="0.67305157"
                           z3="0.30313"
                           zFract="0.03663412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59594"
                           xFract="0.18055185"
                           y3="7.67181"
                           yFract="0.86792707"
                           z3="1.4564"
                           zFract="0.17601007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14707"
                           xFract="0.01663832"
                           y3="5.83989"
                           yFract="0.66067833"
                           z3="2.80541"
                           zFract="0.33904175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52746"
                           xFract="0.17280458"
                           y3="7.4594"
                           yFract="0.8438967"
                           z3="4.15177"
                           zFract="0.50175317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23118"
                           xFract="0.02615385"
                           y3="5.75395"
                           yFract="0.65095576"
                           z3="5.30205"
                           zFract="0.64076777"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.16383"
                           xFract="0.13166639"
                           y3="7.58401"
                           yFract="0.85799408"
                           z3="6.6413"
                           zFract="0.80261993"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10501"
                           xFract="0.35127593"
                           y3="0.17795"
                           yFract="0.02013184"
                           z3="8.05047"
                           zFract="0.97292212"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71619"
                           xFract="0.53355192"
                           y3="1.45835"
                           yFract="0.16498603"
                           z3="1.23264"
                           zFract="0.14896804"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12052"
                           xFract="0.35303061"
                           y3="0.22638"
                           yFract="0.02561082"
                           z3="2.93072"
                           zFract="0.35418582"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61588"
                           xFract="0.52220365"
                           y3="1.56674"
                           yFract="0.1772484"
                           z3="4.17151"
                           zFract="0.50413881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05194"
                           xFract="0.34527202"
                           y3="0.15564"
                           yFract="0.01760786"
                           z3="5.53236"
                           zFract="0.66860139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67212"
                           xFract="0.52856619"
                           y3="1.44932"
                           yFract="0.16396444"
                           z3="6.83761"
                           zFract="0.82634455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97131"
                           xFract="0.33615019"
                           y3="2.69454"
                           yFract="0.30483865"
                           z3="8.2387"
                           zFract="0.99567024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.97649"
                           xFract="0.44986819"
                           y3="4.41728"
                           yFract="0.49973564"
                           z3="0.99134"
                           zFract="0.11980625"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12028"
                           xFract="0.35300346"
                           y3="2.99722"
                           yFract="0.33908144"
                           z3="2.73003"
                           zFract="0.32993186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21917"
                           xFract="0.47732306"
                           y3="4.53559"
                           yFract="0.51312028"
                           z3="4.15292"
                           zFract="0.50189215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10239"
                           xFract="0.35097953"
                           y3="2.79242"
                           yFract="0.31591201"
                           z3="5.59136"
                           zFract="0.6757317"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.05535"
                           xFract="0.45878978"
                           y3="4.49729"
                           yFract="0.50878733"
                           z3="6.89073"
                           zFract="0.83276425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64851"
                           xFract="0.29963118"
                           y3="6.24506"
                           yFract="0.70651601"
                           z3="8.24372"
                           zFract="0.99627693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50362"
                           xFract="0.50950345"
                           y3="7.29699"
                           yFract="0.82552294"
                           z3="1.40469"
                           zFract="0.16976077"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82779"
                           xFract="0.31991349"
                           y3="5.81146"
                           yFract="0.65746198"
                           z3="2.68267"
                           zFract="0.32420827"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33907"
                           xFract="0.49088759"
                           y3="7.31667"
                           yFract="0.82774937"
                           z3="4.25214"
                           zFract="0.51388317"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75175"
                           xFract="0.31131093"
                           y3="5.9398"
                           yFract="0.67198134"
                           z3="5.6121"
                           zFract="0.67823819"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38689"
                           xFract="0.49629756"
                           y3="7.03186"
                           yFract="0.79552825"
                           z3="6.89922"
                           zFract="0.83379029"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24688"
                           xFract="0.70672191"
                           y3="8.69531"
                           yFract="0.98371765"
                           z3="8.05619"
                           zFract="0.97361339"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18877"
                           xFract="0.81327979"
                           y3="1.79811"
                           yFract="0.20342375"
                           z3="1.38891"
                           zFract="0.16785371"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85763"
                           xFract="0.66268529"
                           y3="8.6918"
                           yFract="0.98332056"
                           z3="2.79171"
                           zFract="0.33738607"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02369"
                           xFract="0.79460397"
                           y3="1.60953"
                           yFract="0.18208932"
                           z3="4.19236"
                           zFract="0.50665859"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85875"
                           xFract="0.662812"
                           y3="8.66447"
                           yFract="0.98022866"
                           z3="5.46934"
                           zFract="0.66098524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53106"
                           xFract="0.85200374"
                           y3="1.52527"
                           yFract="0.17255682"
                           z3="6.7663"
                           zFract="0.81772653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94802"
                           xFract="0.67291129"
                           y3="3.26958"
                           yFract="0.36989406"
                           z3="8.04756"
                           zFract="0.97257043"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37622"
                           xFract="0.83448638"
                           y3="4.25588"
                           yFract="0.48147614"
                           z3="1.32591"
                           zFract="0.16023998"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67874"
                           xFract="0.64244711"
                           y3="3.10811"
                           yFract="0.35162664"
                           z3="2.7953"
                           zFract="0.33781993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41352"
                           xFract="0.83870621"
                           y3="4.56664"
                           yFract="0.51663303"
                           z3="4.10798"
                           zFract="0.49646103"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90427"
                           xFract="0.66796176"
                           y3="3.21174"
                           yFract="0.36335051"
                           z3="5.56595"
                           zFract="0.67266083"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.67206"
                           xFract="0.86795535"
                           y3="4.87747"
                           yFract="0.55179785"
                           z3="7.02793"
                           zFract="0.84934526"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80531"
                           xFract="0.65676622"
                           y3="5.81203"
                           yFract="0.65752647"
                           z3="0.01522"
                           zFract="0.00183938"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47213"
                           xFract="0.84533687"
                           y3="7.2133"
                           yFract="0.81605492"
                           z3="1.53593"
                           zFract="0.18562149"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79104"
                           xFract="0.65515183"
                           y3="5.56582"
                           yFract="0.62967224"
                           z3="2.70255"
                           zFract="0.32661083"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21197"
                           xFract="0.81590446"
                           y3="7.19183"
                           yFract="0.81362598"
                           z3="4.10189"
                           zFract="0.49572503"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89819"
                           xFract="0.66727392"
                           y3="5.68095"
                           yFract="0.64269713"
                           z3="5.59831"
                           zFract="0.67657163"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4565"
                           xFract="0.84356862"
                           y3="7.16564"
                           yFract="0.81066305"
                           z3="6.73832"
                           zFract="0.81434507"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;;s9;;s8;s13;s8s10s13;s15;s10s12s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s28s32s44s45s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.439">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74363"
                           xFract="0.98918419"
                           y3="0.06063"
                           yFract="0.00685919"
                           z3="0.2371"
                           zFract="0.02865421"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49021"
                           xFract="0.16859041"
                           y3="1.28593"
                           yFract="0.14547981"
                           z3="1.62038"
                           zFract="0.19582752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63941"
                           xFract="0.97739357"
                           y3="8.81951"
                           yFract="0.99776864"
                           z3="2.96481"
                           zFract="0.35830569"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51468"
                           xFract="0.17135875"
                           y3="1.52386"
                           yFract="0.1723973"
                           z3="4.21192"
                           zFract="0.50902247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65781"
                           xFract="0.9794752"
                           y3="0.01544"
                           yFract="0.00174676"
                           z3="5.4065"
                           zFract="0.65339085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45001"
                           xFract="0.1640425"
                           y3="1.3131"
                           yFract="0.1485536"
                           z3="6.83906"
                           zFract="0.82651978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11173"
                           xFract="0.01264024"
                           y3="2.64236"
                           yFract="0.29893542"
                           z3="0.0461"
                           zFract="0.00557132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39828"
                           xFract="0.15819019"
                           y3="4.16982"
                           yFract="0.47174"
                           z3="1.40316"
                           zFract="0.16957586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.72706"
                           xFract="0.98730959"
                           y3="2.96604"
                           yFract="0.33555398"
                           z3="2.85889"
                           zFract="0.34550496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70179"
                           xFract="0.19252687"
                           y3="4.39114"
                           yFract="0.49677837"
                           z3="4.08067"
                           zFract="0.49316053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66075"
                           xFract="0.97980781"
                           y3="3.09836"
                           yFract="0.35052361"
                           z3="5.51067"
                           zFract="0.66598009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61043"
                           xFract="0.18219114"
                           y3="4.22624"
                           yFract="0.47812291"
                           z3="7.0249"
                           zFract="0.84897907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23107"
                           xFract="0.02614141"
                           y3="5.95042"
                           yFract="0.6731828"
                           z3="0.29668"
                           zFract="0.03585462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58192"
                           xFract="0.17896574"
                           y3="7.68048"
                           yFract="0.86890792"
                           z3="1.46303"
                           zFract="0.17681132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13736"
                           xFract="0.01553981"
                           y3="5.83777"
                           yFract="0.66043849"
                           z3="2.80486"
                           zFract="0.33897528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53503"
                           xFract="0.17366099"
                           y3="7.46772"
                           yFract="0.84483796"
                           z3="4.14346"
                           zFract="0.50074888"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22604"
                           xFract="0.02557235"
                           y3="5.75659"
                           yFract="0.65125443"
                           z3="5.28873"
                           zFract="0.63915801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15706"
                           xFract="0.13090049"
                           y3="7.57832"
                           yFract="0.85735036"
                           z3="6.62566"
                           zFract="0.80072979"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10188"
                           xFract="0.35092183"
                           y3="0.17719"
                           yFract="0.02004586"
                           z3="8.0552"
                           zFract="0.97349375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.70577"
                           xFract="0.53237308"
                           y3="1.45528"
                           yFract="0.16463871"
                           z3="1.24349"
                           zFract="0.15027929"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12178"
                           xFract="0.35317316"
                           y3="0.21555"
                           yFract="0.0243856"
                           z3="2.92889"
                           zFract="0.35396466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62169"
                           xFract="0.52286095"
                           y3="1.56878"
                           yFract="0.17747919"
                           z3="4.18465"
                           zFract="0.50572681"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05157"
                           xFract="0.34523016"
                           y3="0.14818"
                           yFract="0.0167639"
                           z3="5.5171"
                           zFract="0.66675717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.68189"
                           xFract="0.52967149"
                           y3="1.43726"
                           yFract="0.16260007"
                           z3="6.85033"
                           zFract="0.8278818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9502"
                           xFract="0.33376197"
                           y3="2.68571"
                           yFract="0.30383969"
                           z3="8.23441"
                           zFract="0.99515179"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.98736"
                           xFract="0.45109794"
                           y3="4.39787"
                           yFract="0.49753975"
                           z3="0.98604"
                           zFract="0.11916573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12534"
                           xFract="0.35357591"
                           y3="3.00285"
                           yFract="0.33971837"
                           z3="2.7239"
                           zFract="0.32919103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23202"
                           xFract="0.47877681"
                           y3="4.52436"
                           yFract="0.51184981"
                           z3="4.16388"
                           zFract="0.5032167"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09682"
                           xFract="0.35034938"
                           y3="2.79793"
                           yFract="0.31653536"
                           z3="5.58534"
                           zFract="0.67500417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.04834"
                           xFract="0.45799673"
                           y3="4.51003"
                           yFract="0.51022863"
                           z3="6.87448"
                           zFract="0.83080039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63541"
                           xFract="0.29814916"
                           y3="6.24541"
                           yFract="0.70655561"
                           z3="8.25793"
                           zFract="0.99799424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5076"
                           xFract="0.50995372"
                           y3="7.30389"
                           yFract="0.82630355"
                           z3="1.41008"
                           zFract="0.17041216"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82778"
                           xFract="0.31991235"
                           y3="5.79827"
                           yFract="0.65596977"
                           z3="2.67207"
                           zFract="0.32292723"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33586"
                           xFract="0.49052443"
                           y3="7.32156"
                           yFract="0.82830259"
                           z3="4.24932"
                           zFract="0.51354237"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74342"
                           xFract="0.31036854"
                           y3="5.94038"
                           yFract="0.67204696"
                           z3="5.60416"
                           zFract="0.67727862"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3784"
                           xFract="0.49533707"
                           y3="7.0283"
                           yFract="0.7951255"
                           z3="6.91016"
                           zFract="0.83511242"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2415"
                           xFract="0.70611326"
                           y3="8.69924"
                           yFract="0.98416226"
                           z3="8.07016"
                           zFract="0.97530171"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19883"
                           xFract="0.8144179"
                           y3="1.79245"
                           yFract="0.20278342"
                           z3="1.39967"
                           zFract="0.16915409"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8607"
                           xFract="0.6630326"
                           y3="8.69041"
                           yFract="0.9831633"
                           z3="2.7883"
                           zFract="0.33697396"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02172"
                           xFract="0.7943811"
                           y3="1.60659"
                           yFract="0.18175671"
                           z3="4.20344"
                           zFract="0.50799764"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86543"
                           xFract="0.66356772"
                           y3="8.66893"
                           yFract="0.98073323"
                           z3="5.46941"
                           zFract="0.6609937"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51812"
                           xFract="0.85053981"
                           y3="1.50691"
                           yFract="0.17047971"
                           z3="6.7818"
                           zFract="0.81959975"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94838"
                           xFract="0.67295202"
                           y3="3.25087"
                           yFract="0.36777736"
                           z3="8.04251"
                           zFract="0.97196013"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38685"
                           xFract="0.83568898"
                           y3="4.27093"
                           yFract="0.48317877"
                           z3="1.30988"
                           zFract="0.15830271"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68612"
                           xFract="0.64328202"
                           y3="3.10448"
                           yFract="0.35121597"
                           z3="2.80163"
                           zFract="0.33858493"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40763"
                           xFract="0.83803986"
                           y3="4.57476"
                           yFract="0.51755166"
                           z3="4.11144"
                           zFract="0.49687918"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90925"
                           xFract="0.66852516"
                           y3="3.21713"
                           yFract="0.36396029"
                           z3="5.57761"
                           zFract="0.67406998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.69203"
                           xFract="0.87021459"
                           y3="4.87196"
                           yFract="0.55117449"
                           z3="7.03458"
                           zFract="0.85014893"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79714"
                           xFract="0.65584193"
                           y3="5.81083"
                           yFract="0.65739071"
                           z3="0.01115"
                           zFract="0.00134751"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47673"
                           xFract="0.84585728"
                           y3="7.21065"
                           yFract="0.81575512"
                           z3="1.5419"
                           zFract="0.18634298"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79844"
                           xFract="0.65598901"
                           y3="5.57161"
                           yFract="0.63032728"
                           z3="2.70713"
                           zFract="0.32716433"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21486"
                           xFract="0.81623141"
                           y3="7.19217"
                           yFract="0.81366444"
                           z3="4.10194"
                           zFract="0.49573107"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88002"
                           xFract="0.66521831"
                           y3="5.67821"
                           yFract="0.64238715"
                           z3="5.58918"
                           zFract="0.67546824"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44781"
                           xFract="0.8425855"
                           y3="7.17906"
                           yFract="0.81218128"
                           z3="6.72975"
                           zFract="0.81330936"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;;s9;;s8;s13;s8s10s13;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s16s26s28s32;s33;s10s12s16s17s18s28s30s31s34;s30s31s34s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s28s32s44s45s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.440">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7494"
                           xFract="0.98983696"
                           y3="0.07125"
                           yFract="0.00806065"
                           z3="0.22838"
                           zFract="0.02760037"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4935"
                           xFract="0.16896261"
                           y3="1.29845"
                           yFract="0.14689622"
                           z3="1.61002"
                           zFract="0.19457548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64074"
                           xFract="0.97754404"
                           y3="8.81961"
                           yFract="0.99777995"
                           z3="2.97228"
                           zFract="0.35920846"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52036"
                           xFract="0.17200134"
                           y3="1.52458"
                           yFract="0.17247876"
                           z3="4.21154"
                           zFract="0.50897654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67247"
                           xFract="0.98113371"
                           y3="0.00656"
                           yFract="0.00074215"
                           z3="5.40024"
                           zFract="0.65263431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46254"
                           xFract="0.16546005"
                           y3="1.31204"
                           yFract="0.14843368"
                           z3="6.84315"
                           zFract="0.82701407"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12008"
                           xFract="0.01358489"
                           y3="2.64071"
                           yFract="0.29874875"
                           z3="0.04547"
                           zFract="0.00549518"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39946"
                           xFract="0.15832368"
                           y3="4.16088"
                           yFract="0.4707286"
                           z3="1.40503"
                           zFract="0.16980186"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71003"
                           xFract="0.98538295"
                           y3="2.99319"
                           yFract="0.33862552"
                           z3="2.84775"
                           zFract="0.34415866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68472"
                           xFract="0.19059571"
                           y3="4.4007"
                           yFract="0.49785991"
                           z3="4.09234"
                           zFract="0.49457089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66639"
                           xFract="0.98044587"
                           y3="3.10812"
                           yFract="0.35162777"
                           z3="5.50156"
                           zFract="0.66487912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61836"
                           xFract="0.18308827"
                           y3="4.22433"
                           yFract="0.47790682"
                           z3="7.03009"
                           zFract="0.8496063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23796"
                           xFract="0.02692089"
                           y3="5.95211"
                           yFract="0.673374"
                           z3="0.28956"
                           zFract="0.03499415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56789"
                           xFract="0.1773785"
                           y3="7.68915"
                           yFract="0.86988877"
                           z3="1.47068"
                           zFract="0.17773585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12819"
                           xFract="0.01450239"
                           y3="5.83583"
                           yFract="0.66021901"
                           z3="2.80388"
                           zFract="0.33885684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54286"
                           xFract="0.17454681"
                           y3="7.47658"
                           yFract="0.84584031"
                           z3="4.13446"
                           zFract="0.49966121"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22076"
                           xFract="0.02497502"
                           y3="5.75981"
                           yFract="0.65161872"
                           z3="5.27641"
                           zFract="0.6376691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15186"
                           xFract="0.1303122"
                           y3="7.57186"
                           yFract="0.85661952"
                           z3="6.61223"
                           zFract="0.79910674"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09863"
                           xFract="0.35055415"
                           y3="0.17467"
                           yFract="0.01976076"
                           z3="8.06127"
                           zFract="0.97422733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.69509"
                           xFract="0.53116483"
                           y3="1.45201"
                           yFract="0.16426877"
                           z3="1.25424"
                           zFract="0.15157846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1237"
                           xFract="0.35339037"
                           y3="0.20388"
                           yFract="0.02306535"
                           z3="2.92644"
                           zFract="0.35366857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62692"
                           xFract="0.52345263"
                           y3="1.5703"
                           yFract="0.17765115"
                           z3="4.19812"
                           zFract="0.5073547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0516"
                           xFract="0.34523355"
                           y3="0.13981"
                           yFract="0.01581698"
                           z3="5.50193"
                           zFract="0.66492383"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69237"
                           xFract="0.53085712"
                           y3="1.42574"
                           yFract="0.16129679"
                           z3="6.86319"
                           zFract="0.82943596"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92866"
                           xFract="0.33132511"
                           y3="2.67546"
                           yFract="0.30268009"
                           z3="8.23007"
                           zFract="0.99462728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.9997"
                           xFract="0.45249399"
                           y3="4.37989"
                           yFract="0.49550563"
                           z3="0.9822"
                           zFract="0.11870165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12999"
                           xFract="0.35410197"
                           y3="3.00679"
                           yFract="0.34016411"
                           z3="2.71754"
                           zFract="0.32842241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24503"
                           xFract="0.48024865"
                           y3="4.51326"
                           yFract="0.51059405"
                           z3="4.17586"
                           zFract="0.50466452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09052"
                           xFract="0.34963665"
                           y3="2.80332"
                           yFract="0.31714515"
                           z3="5.57904"
                           zFract="0.6742428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.04286"
                           xFract="0.45737676"
                           y3="4.52261"
                           yFract="0.51165183"
                           z3="6.85863"
                           zFract="0.82888487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62255"
                           xFract="0.29669428"
                           y3="6.24485"
                           yFract="0.70649225"
                           z3="8.2719"
                           zFract="0.99968256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51067"
                           xFract="0.51030103"
                           y3="7.31118"
                           yFract="0.82712828"
                           z3="1.41509"
                           zFract="0.17101764"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82834"
                           xFract="0.31997571"
                           y3="5.78669"
                           yFract="0.65465971"
                           z3="2.66062"
                           zFract="0.32154347"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3326"
                           xFract="0.49015562"
                           y3="7.3253"
                           yFract="0.8287257"
                           z3="4.24573"
                           zFract="0.5131085"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73457"
                           xFract="0.30936732"
                           y3="5.94148"
                           yFract="0.6721714"
                           z3="5.59573"
                           zFract="0.67625983"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37042"
                           xFract="0.49443427"
                           y3="7.02721"
                           yFract="0.79500219"
                           z3="6.92071"
                           zFract="0.83638742"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23499"
                           xFract="0.70537677"
                           y3="8.70318"
                           yFract="0.984608"
                           z3="8.08521"
                           zFract="0.97712054"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20847"
                           xFract="0.81550849"
                           y3="1.78508"
                           yFract="0.20194964"
                           z3="1.41053"
                           zFract="0.17046655"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86408"
                           xFract="0.66341499"
                           y3="8.68983"
                           yFract="0.98309769"
                           z3="2.78473"
                           zFract="0.33654251"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02133"
                           xFract="0.79433697"
                           y3="1.60324"
                           yFract="0.18137772"
                           z3="4.21408"
                           zFract="0.50928351"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87242"
                           xFract="0.66435851"
                           y3="8.6735"
                           yFract="0.98125024"
                           z3="5.47019"
                           zFract="0.66108796"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50367"
                           xFract="0.84890505"
                           y3="1.48856"
                           yFract="0.16840374"
                           z3="6.79784"
                           zFract="0.82153823"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94828"
                           xFract="0.6729407"
                           y3="3.23166"
                           yFract="0.3656041"
                           z3="8.03736"
                           zFract="0.97133773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39822"
                           xFract="0.83697529"
                           y3="4.28709"
                           yFract="0.48500699"
                           z3="1.29422"
                           zFract="0.15641015"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.69396"
                           xFract="0.64416898"
                           y3="3.1017"
                           yFract="0.35090147"
                           z3="2.80714"
                           zFract="0.33925082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40123"
                           xFract="0.83731581"
                           y3="4.5820"
                           yFract="0.51837074"
                           z3="4.11456"
                           zFract="0.49725624"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9142"
                           xFract="0.66908516"
                           y3="3.22267"
                           yFract="0.36458704"
                           z3="5.58949"
                           zFract="0.67550571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.71166"
                           xFract="0.87243538"
                           y3="4.86402"
                           yFract="0.55027622"
                           z3="7.04121"
                           zFract="0.85095018"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79002"
                           xFract="0.65503643"
                           y3="5.80942"
                           yFract="0.6572312"
                           z3="0.00763"
                           zFract="0.00092211"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47995"
                           xFract="0.84622156"
                           y3="7.20809"
                           yFract="0.8154655"
                           z3="1.54734"
                           zFract="0.18700042"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8053"
                           xFract="0.65676509"
                           y3="5.57876"
                           yFract="0.63113617"
                           z3="2.71086"
                           zFract="0.32761511"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21817"
                           xFract="0.81660587"
                           y3="7.19174"
                           yFract="0.8136158"
                           z3="4.10218"
                           zFract="0.49576008"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8615"
                           xFract="0.66312311"
                           y3="5.67609"
                           yFract="0.64214731"
                           z3="5.57994"
                           zFract="0.67435156"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43965"
                           xFract="0.84166235"
                           y3="7.19286"
                           yFract="0.8137425"
                           z3="6.72159"
                           zFract="0.8123232"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;;s9;;s8;s13;s8s10s13;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s23s24s25s28;s12s25s29;s12s18s30;;s8s10s14s16s26s28s32;s33;s10s12s16s17s18s28s30s34;s30s31s35;;s1s9s20;s32s34;s5s9s11s22;s34s36s37s39;s5s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39s49;s28s32s44s45s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.441">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75468"
                           xFract="0.99043429"
                           y3="0.0816"
                           yFract="0.00923157"
                           z3="0.21894"
                           zFract="0.02645952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49675"
                           xFract="0.16933029"
                           y3="1.31204"
                           yFract="0.14843368"
                           z3="1.59954"
                           zFract="0.19330894"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64209"
                           xFract="0.97769677"
                           y3="8.82066"
                           yFract="0.99789874"
                           z3="2.97888"
                           zFract="0.36000609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52506"
                           xFract="0.17253306"
                           y3="1.5257"
                           yFract="0.17260546"
                           z3="4.21083"
                           zFract="0.50889074"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68607"
                           xFract="0.98267231"
                           y3="8.83815"
                           yFract="0.99987742"
                           z3="5.39264"
                           zFract="0.65171583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47365"
                           xFract="0.16671694"
                           y3="1.31153"
                           yFract="0.14837599"
                           z3="6.84653"
                           zFract="0.82742255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12823"
                           xFract="0.01450691"
                           y3="2.64011"
                           yFract="0.29868088"
                           z3="0.04459"
                           zFract="0.00538883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40129"
                           xFract="0.15853071"
                           y3="4.15223"
                           yFract="0.46975001"
                           z3="1.40671"
                           zFract="0.17000489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69381"
                           xFract="0.98354795"
                           y3="3.01939"
                           yFract="0.34158957"
                           z3="2.83738"
                           zFract="0.34290541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66703"
                           xFract="0.18859441"
                           y3="4.40815"
                           yFract="0.49870274"
                           z3="4.10435"
                           zFract="0.49602233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67318"
                           xFract="0.98121404"
                           y3="3.11757"
                           yFract="0.35269687"
                           z3="5.49253"
                           zFract="0.66378782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62472"
                           xFract="0.18380779"
                           y3="4.22311"
                           yFract="0.4777688"
                           z3="7.03486"
                           zFract="0.85018277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2449"
                           xFract="0.02770602"
                           y3="5.95438"
                           yFract="0.67363081"
                           z3="0.28187"
                           zFract="0.03406479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5539"
                           xFract="0.17579579"
                           y3="7.69778"
                           yFract="0.8708651"
                           z3="1.47934"
                           zFract="0.17878243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11967"
                           xFract="0.0135385"
                           y3="5.83406"
                           yFract="0.66001877"
                           z3="2.80241"
                           zFract="0.33867919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55092"
                           xFract="0.17545865"
                           y3="7.48582"
                           yFract="0.84688565"
                           z3="4.12474"
                           zFract="0.49848652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21529"
                           xFract="0.02435618"
                           y3="5.76371"
                           yFract="0.65205993"
                           z3="5.26525"
                           zFract="0.63632038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14836"
                           xFract="0.12991624"
                           y3="7.56453"
                           yFract="0.85579027"
                           z3="6.60121"
                           zFract="0.79777494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09529"
                           xFract="0.35017629"
                           y3="0.17035"
                           yFract="0.01927203"
                           z3="8.06863"
                           zFract="0.9751168"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.68422"
                           xFract="0.52993509"
                           y3="1.44862"
                           yFract="0.16388525"
                           z3="1.26483"
                           zFract="0.15285829"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12625"
                           xFract="0.35367886"
                           y3="0.19157"
                           yFract="0.02167269"
                           z3="2.92335"
                           zFract="0.35329513"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63147"
                           xFract="0.52396738"
                           y3="1.57129"
                           yFract="0.17776315"
                           z3="4.21179"
                           zFract="0.50900676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05207"
                           xFract="0.34528673"
                           y3="0.13064"
                           yFract="0.01477956"
                           z3="5.48708"
                           zFract="0.66312917"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.70335"
                           xFract="0.5320993"
                           y3="1.41481"
                           yFract="0.16006026"
                           z3="6.87605"
                           zFract="0.83099013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90697"
                           xFract="0.32887128"
                           y3="2.66398"
                           yFract="0.30138134"
                           z3="8.22577"
                           zFract="0.99410762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.01344"
                           xFract="0.45404842"
                           y3="4.36334"
                           yFract="0.4936333"
                           z3="0.97965"
                           zFract="0.11839348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13419"
                           xFract="0.35457712"
                           y3="3.00908"
                           yFract="0.34042318"
                           z3="2.71117"
                           zFract="0.32765258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25798"
                           xFract="0.48171371"
                           y3="4.50234"
                           yFract="0.50935865"
                           z3="4.18862"
                           zFract="0.5062066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08355"
                           xFract="0.34884812"
                           y3="2.80851"
                           yFract="0.3177323"
                           z3="5.57255"
                           zFract="0.67345846"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.03894"
                           xFract="0.45693328"
                           y3="4.53488"
                           yFract="0.51303996"
                           z3="6.84342"
                           zFract="0.8270467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61011"
                           xFract="0.29528692"
                           y3="6.2434"
                           yFract="0.70632821"
                           z3="0.01108"
                           zFract="0.00133905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51282"
                           xFract="0.51054427"
                           y3="7.31877"
                           yFract="0.82798695"
                           z3="1.41967"
                           zFract="0.17157114"/>
                     <atom elementType="Cu"
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                           xFract="0.32010694"
                           y3="5.77664"
                           yFract="0.65352273"
                           z3="2.64846"
                           zFract="0.3200739"/>
                     <atom elementType="Cu"
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                           xFract="0.48979247"
                           y3="7.32783"
                           yFract="0.82901193"
                           z3="4.24138"
                           zFract="0.51258279"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7253"
                           xFract="0.30831859"
                           y3="5.94318"
                           yFract="0.67236373"
                           z3="5.58686"
                           zFract="0.67518786"/>
                     <atom elementType="Cu"
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                           xFract="0.49358126"
                           y3="7.02862"
                           yFract="0.79516171"
                           z3="6.93079"
                           zFract="0.83760561"/>
                     <atom elementType="Cu"
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                           xFract="0.70451358"
                           y3="8.70702"
                           yFract="0.98504242"
                           z3="8.10137"
                           zFract="0.97907352"/>
                     <atom elementType="Cu"
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                           xFract="0.81654478"
                           y3="1.77611"
                           yFract="0.20093484"
                           z3="1.42143"
                           zFract="0.17178384"/>
                     <atom elementType="Cu"
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                           x3="5.86781"
                           xFract="0.66383697"
                           y3="8.6901"
                           yFract="0.98312823"
                           z3="2.78109"
                           zFract="0.33610261"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0226"
                           xFract="0.79448065"
                           y3="1.59956"
                           yFract="0.18096139"
                           z3="4.22424"
                           zFract="0.51051138"/>
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                           xFract="0.66517532"
                           y3="8.67808"
                           yFract="0.98176839"
                           z3="5.47166"
                           zFract="0.66126562"/>
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                           xFract="0.84713454"
                           y3="1.47043"
                           yFract="0.16635266"
                           z3="6.81412"
                           zFract="0.82350571"/>
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                           xFract="0.67288414"
                           y3="3.21211"
                           yFract="0.36339237"
                           z3="8.03229"
                           zFract="0.97072501"/>
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                           xFract="0.83832043"
                           y3="4.30423"
                           yFract="0.48694607"
                           z3="1.27889"
                           zFract="0.15455748"/>
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                           xFract="0.64511023"
                           y3="3.0998"
                           yFract="0.35068652"
                           z3="2.81177"
                           zFract="0.33981037"/>
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                           x3="7.39429"
                           xFract="0.83653068"
                           y3="4.58831"
                           yFract="0.5190846"
                           z3="4.11739"
                           zFract="0.49759825"/>
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                           xFract="0.6696463"
                           y3="3.22825"
                           yFract="0.36521832"
                           z3="5.60154"
                           zFract="0.67696198"/>
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                           xFract="0.87459167"
                           y3="4.85386"
                           yFract="0.5491268"
                           z3="7.04768"
                           zFract="0.8517321"/>
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                           xFract="0.65436217"
                           y3="5.80774"
                           yFract="0.65704113"
                           z3="0.00463"
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                           xFract="0.84643538"
                           y3="7.20569"
                           yFract="0.81519399"
                           z3="1.55214"
                           zFract="0.18758052"/>
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                           xFract="0.65747104"
                           y3="5.5872"
                           yFract="0.63209101"
                           z3="2.71371"
                           zFract="0.32795954"/>
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                           id="a52"
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                           xFract="0.8170222"
                           y3="7.19057"
                           yFract="0.81348343"
                           z3="4.10266"
                           zFract="0.49581809"/>
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                           id="a53"
                           x3="5.8429"
                           xFract="0.66101885"
                           y3="5.67473"
                           yFract="0.64199345"
                           z3="5.57079"
                           zFract="0.67324576"/>
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                           x3="7.43199"
                           xFract="0.84079575"
                           y3="7.20679"
                           yFract="0.81531843"
                           z3="6.71388"
                           zFract="0.81139143"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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               <molecule id="calculation.position.442">
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;;;s9;;s8;s13;s8s10s13;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s12s25s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s17s18s28s30s34;s30s35;;s1s9s20;s32s34;s9s11s22;s34s36s37;s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39;s28s32s44s45s46s50;s3s5s39s41s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.443">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76372"
                           xFract="0.99145701"
                           y3="0.10099"
                           yFract="0.0114252"
                           z3="0.19815"
                           zFract="0.02394699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50318"
                           xFract="0.17005773"
                           y3="1.34184"
                           yFract="0.15180502"
                           z3="1.57902"
                           zFract="0.19082904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64479"
                           xFract="0.97800222"
                           y3="8.82573"
                           yFract="0.99847232"
                           z3="2.98909"
                           zFract="0.36124"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53137"
                           xFract="0.17324692"
                           y3="1.52918"
                           yFract="0.17299916"
                           z3="4.20805"
                           zFract="0.50855477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7095"
                           xFract="0.98532299"
                           y3="8.82746"
                           yFract="0.99866804"
                           z3="5.37379"
                           zFract="0.64943775"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49135"
                           xFract="0.16871938"
                           y3="1.31174"
                           yFract="0.14839975"
                           z3="6.85045"
                           zFract="0.8278963"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14332"
                           xFract="0.01621408"
                           y3="2.64195"
                           yFract="0.29888904"
                           z3="0.04177"
                           zFract="0.00504802"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40691"
                           xFract="0.15916652"
                           y3="4.13623"
                           yFract="0.4679399"
                           z3="1.40936"
                           zFract="0.17032515"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66403"
                           xFract="0.98017888"
                           y3="3.06841"
                           yFract="0.3471353"
                           z3="2.81945"
                           zFract="0.34073852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63098"
                           xFract="0.184516"
                           y3="4.41631"
                           yFract="0.4996259"
                           z3="4.12822"
                           zFract="0.49890709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68971"
                           xFract="0.98308411"
                           y3="3.13468"
                           yFract="0.35463256"
                           z3="5.47521"
                           zFract="0.66169465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63247"
                           xFract="0.18468457"
                           y3="4.22302"
                           yFract="0.47775862"
                           z3="7.04293"
                           zFract="0.85115805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25867"
                           xFract="0.02926385"
                           y3="5.9609"
                           yFract="0.67436843"
                           z3="0.26522"
                           zFract="0.03205259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52613"
                           xFract="0.17265411"
                           y3="7.71467"
                           yFract="0.8727759"
                           z3="1.49941"
                           zFract="0.18120795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1050"
                           xFract="0.01187886"
                           y3="5.83101"
                           yFract="0.65967371"
                           z3="2.79785"
                           zFract="0.3381281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56741"
                           xFract="0.1773242"
                           y3="7.50487"
                           yFract="0.84904081"
                           z3="4.1032"
                           zFract="0.49588335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20347"
                           xFract="0.02301896"
                           y3="5.77403"
                           yFract="0.65322745"
                           z3="5.24694"
                           zFract="0.63410757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14676"
                           xFract="0.12973523"
                           y3="7.5472"
                           yFract="0.85382969"
                           z3="6.58688"
                           zFract="0.79604312"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08849"
                           xFract="0.34940699"
                           y3="0.15623"
                           yFract="0.01767461"
                           z3="8.08697"
                           zFract="0.97733324"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66209"
                           xFract="0.52743148"
                           y3="1.4417"
                           yFract="0.16310238"
                           z3="1.28549"
                           zFract="0.15535511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13312"
                           xFract="0.35445607"
                           y3="0.16583"
                           yFract="0.01876068"
                           z3="2.91512"
                           zFract="0.35230051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63839"
                           xFract="0.52475025"
                           y3="1.5718"
                           yFract="0.17782085"
                           z3="4.23924"
                           zFract="0.51232417"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05423"
                           xFract="0.34553109"
                           y3="0.11049"
                           yFract="0.01249995"
                           z3="5.45918"
                           zFract="0.65975737"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72585"
                           xFract="0.53464477"
                           y3="1.39489"
                           yFract="0.15780667"
                           z3="6.90123"
                           zFract="0.8340332"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86444"
                           xFract="0.32405977"
                           y3="2.63815"
                           yFract="0.29845914"
                           z3="8.21772"
                           zFract="0.99313475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.04478"
                           xFract="0.45759398"
                           y3="4.33426"
                           yFract="0.49034342"
                           z3="0.97773"
                           zFract="0.11816144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14114"
                           xFract="0.35536339"
                           y3="3.0090"
                           yFract="0.34041413"
                           z3="2.69908"
                           zFract="0.32619147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28286"
                           xFract="0.48452844"
                           y3="4.48114"
                           yFract="0.50696025"
                           z3="4.21546"
                           zFract="0.50945029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0680"
                           xFract="0.34708892"
                           y3="2.81798"
                           yFract="0.31880366"
                           z3="5.55939"
                           zFract="0.67186804"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.03568"
                           xFract="0.45656447"
                           y3="4.5579"
                           yFract="0.51564426"
                           z3="6.81575"
                           zFract="0.8237027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58726"
                           xFract="0.29270185"
                           y3="6.23792"
                           yFract="0.70570825"
                           z3="0.03759"
                           zFract="0.00454286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51425"
                           xFract="0.51070605"
                           y3="7.3345"
                           yFract="0.82976652"
                           z3="1.42727"
                           zFract="0.17248962"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83357"
                           xFract="0.32056739"
                           y3="5.76077"
                           yFract="0.65172732"
                           z3="2.62264"
                           zFract="0.31695348"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32348"
                           xFract="0.48912386"
                           y3="7.32911"
                           yFract="0.82915674"
                           z3="4.23053"
                           zFract="0.51127154"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70595"
                           xFract="0.30612949"
                           y3="5.94859"
                           yFract="0.67297577"
                           z3="5.56801"
                           zFract="0.67290979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34887"
                           xFract="0.49199628"
                           y3="7.03882"
                           yFract="0.79631565"
                           z3="6.94932"
                           zFract="0.83984502"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20897"
                           xFract="0.70243308"
                           y3="8.71381"
                           yFract="0.98581059"
                           z3="8.13711"
                           zFract="0.9833928"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23434"
                           xFract="0.81843522"
                           y3="1.75374"
                           yFract="0.19840408"
                           z3="1.44301"
                           zFract="0.17439185"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87634"
                           xFract="0.66480199"
                           y3="8.69328"
                           yFract="0.98348799"
                           z3="2.77391"
                           zFract="0.33523489"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.03027"
                           xFract="0.79534837"
                           y3="1.59149"
                           yFract="0.18004842"
                           z3="4.24307"
                           zFract="0.51278703"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89432"
                           xFract="0.6668361"
                           y3="8.68687"
                           yFract="0.98276282"
                           z3="5.47647"
                           zFract="0.66184692"/>
                     <atom elementType="Cu"
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                           x3="7.45421"
                           xFract="0.84330955"
                           y3="1.43556"
                           yFract="0.16240775"
                           z3="6.84636"
                           zFract="0.82740201"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94602"
                           xFract="0.67268502"
                           y3="3.17263"
                           yFract="0.35892592"
                           z3="8.02311"
                           zFract="0.96961558"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43461"
                           xFract="0.84109216"
                           y3="4.3409"
                           yFract="0.49109462"
                           z3="1.24902"
                           zFract="0.15094761"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72035"
                           xFract="0.64715453"
                           y3="3.09853"
                           yFract="0.35054284"
                           z3="2.81824"
                           zFract="0.34059229"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37872"
                           xFract="0.83476921"
                           y3="4.5980"
                           yFract="0.52018085"
                           z3="4.12243"
                           zFract="0.49820735"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92921"
                           xFract="0.67078328"
                           y3="3.23919"
                           yFract="0.36645598"
                           z3="5.62594"
                           zFract="0.67991079"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.87861804"
                           y3="4.82784"
                           yFract="0.54618311"
                           z3="7.05956"
                           zFract="0.85316783"/>
                     <atom elementType="Cu"
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                           x3="5.77583"
                           xFract="0.65343109"
                           y3="5.80347"
                           yFract="0.65655806"
                           z3="0.00011"
                           zFract="0.00001329"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48178"
                           xFract="0.8464286"
                           y3="7.20157"
                           yFract="0.81472788"
                           z3="1.55938"
                           zFract="0.18845549"/>
                     <atom elementType="Cu"
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                           x3="5.82179"
                           xFract="0.65863064"
                           y3="5.60757"
                           yFract="0.6343955"
                           z3="2.71661"
                           zFract="0.32831002"/>
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                           x3="7.23005"
                           xFract="0.81794988"
                           y3="7.18623"
                           yFract="0.81299244"
                           z3="4.10438"
                           zFract="0.49602596"/>
                     <atom elementType="Cu"
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                           x3="5.80643"
                           xFract="0.65689293"
                           y3="5.67488"
                           yFract="0.64201042"
                           z3="5.55337"
                           zFract="0.6711405"/>
                     <atom elementType="Cu"
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                           x3="7.41815"
                           xFract="0.83923001"
                           y3="7.23409"
                           yFract="0.81840694"
                           z3="6.70016"
                           zFract="0.80973332"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;;;s9;;s8;s13;s8s10s13;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;s8;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s12s25s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s9s20;s32s34;s9s11s22;s34s37;s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s26s32s44;s3s39;s28s32s44s45s46s50;s3s5s39s41s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.444">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76748"
                           xFract="0.99188238"
                           y3="0.10982"
                           yFract="0.01242415"
                           z3="0.18696"
                           zFract="0.02259465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50636"
                           xFract="0.17041749"
                           y3="1.35771"
                           yFract="0.15360042"
                           z3="1.56933"
                           zFract="0.18965798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64608"
                           xFract="0.97814816"
                           y3="8.82982"
                           yFract="0.99893503"
                           z3="2.99252"
                           zFract="0.36165452"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53297"
                           xFract="0.17342793"
                           y3="1.53153"
                           yFract="0.17326502"
                           z3="4.20584"
                           zFract="0.50828768"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71918"
                           xFract="0.98641811"
                           y3="8.82467"
                           yFract="0.9983524"
                           z3="5.36286"
                           zFract="0.64811683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49781"
                           xFract="0.16945021"
                           y3="1.31219"
                           yFract="0.14845065"
                           z3="6.85066"
                           zFract="0.82792168"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14992"
                           xFract="0.01696075"
                           y3="2.64432"
                           yFract="0.29915716"
                           z3="0.03971"
                           zFract="0.00479907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41069"
                           xFract="0.15959415"
                           y3="4.12906"
                           yFract="0.46712874"
                           z3="1.41029"
                           zFract="0.17043754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.65057"
                           xFract="0.97865612"
                           y3="3.09099"
                           yFract="0.34968982"
                           z3="2.81209"
                           zFract="0.33984905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61316"
                           xFract="0.18249999"
                           y3="4.41689"
                           yFract="0.49969152"
                           z3="4.13954"
                           zFract="0.50027514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6992"
                           xFract="0.98415773"
                           y3="3.14201"
                           yFract="0.35546182"
                           z3="5.46713"
                           zFract="0.66071815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63384"
                           xFract="0.18483956"
                           y3="4.22429"
                           yFract="0.4779023"
                           z3="7.04613"
                           zFract="0.85154478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26537"
                           xFract="0.03002183"
                           y3="5.96524"
                           yFract="0.67485942"
                           z3="0.25646"
                           zFract="0.03099392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5124"
                           xFract="0.17110081"
                           y3="7.72282"
                           yFract="0.87369793"
                           z3="1.51065"
                           zFract="0.18256633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0990"
                           xFract="0.01120007"
                           y3="5.8297"
                           yFract="0.65952551"
                           z3="2.79473"
                           zFract="0.33775104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57571"
                           xFract="0.17826319"
                           y3="7.51438"
                           yFract="0.8501167"
                           z3="4.09141"
                           zFract="0.49445849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19696"
                           xFract="0.02228248"
                           y3="5.78065"
                           yFract="0.65397639"
                           z3="5.24002"
                           zFract="0.63327127"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14868"
                           xFract="0.12995244"
                           y3="7.53726"
                           yFract="0.85270516"
                           z3="6.5837"
                           zFract="0.7956588"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08505"
                           xFract="0.34901782"
                           y3="0.14648"
                           yFract="0.01657157"
                           z3="8.09781"
                           zFract="0.97864329"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65092"
                           xFract="0.52616779"
                           y3="1.4383"
                           yFract="0.16271773"
                           z3="1.2955"
                           zFract="0.15656485"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13736"
                           xFract="0.35493575"
                           y3="0.15279"
                           yFract="0.01728544"
                           z3="2.90994"
                           zFract="0.3516745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64073"
                           xFract="0.52501498"
                           y3="1.5714"
                           yFract="0.1777756"
                           z3="4.2528"
                           zFract="0.51396293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0559"
                           xFract="0.34572002"
                           y3="0.09976"
                           yFract="0.01128605"
                           z3="5.44653"
                           zFract="0.65822859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73689"
                           xFract="0.53589375"
                           y3="1.38593"
                           yFract="0.15679301"
                           z3="6.91335"
                           zFract="0.83549794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84426"
                           xFract="0.32177677"
                           y3="2.62428"
                           yFract="0.29689"
                           z3="8.21419"
                           zFract="0.99270814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.06216"
                           xFract="0.45956021"
                           y3="4.32158"
                           yFract="0.48890891"
                           z3="0.9780"
                           zFract="0.11819407"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14389"
                           xFract="0.3556745"
                           y3="3.00679"
                           yFract="0.34016411"
                           z3="2.69371"
                           zFract="0.32554249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29439"
                           xFract="0.48583285"
                           y3="4.47086"
                           yFract="0.50579725"
                           z3="4.22898"
                           zFract="0.51108422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05954"
                           xFract="0.34613182"
                           y3="2.82216"
                           yFract="0.31927655"
                           z3="5.55292"
                           zFract="0.67108612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.03622"
                           xFract="0.45662557"
                           y3="4.56842"
                           yFract="0.51683441"
                           z3="6.80368"
                           zFract="0.82224401"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57721"
                           xFract="0.29156487"
                           y3="6.23398"
                           yFract="0.70526251"
                           z3="0.05034"
                           zFract="0.00608373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51353"
                           xFract="0.51062459"
                           y3="7.34246"
                           yFract="0.83066705"
                           z3="1.4302"
                           zFract="0.17284372"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83646"
                           xFract="0.32089434"
                           y3="5.75473"
                           yFract="0.65104401"
                           z3="2.60934"
                           zFract="0.31534613"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32097"
                           xFract="0.4888399"
                           y3="7.32782"
                           yFract="0.8290108"
                           z3="4.22409"
                           zFract="0.51049325"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69611"
                           xFract="0.30501627"
                           y3="5.95234"
                           yFract="0.67340002"
                           z3="5.55814"
                           zFract="0.67171697"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34228"
                           xFract="0.49125074"
                           y3="7.04749"
                           yFract="0.79729651"
                           z3="6.95769"
                           zFract="0.84085656"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19832"
                           xFract="0.70122822"
                           y3="8.71649"
                           yFract="0.98611378"
                           z3="8.15673"
                           zFract="0.98576394"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24185"
                           xFract="0.81928484"
                           y3="1.74056"
                           yFract="0.196913"
                           z3="1.45357"
                           zFract="0.17566805"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88119"
                           xFract="0.66535068"
                           y3="8.69621"
                           yFract="0.98381947"
                           z3="2.77053"
                           zFract="0.3348264"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.03666"
                           xFract="0.79607129"
                           y3="1.58728"
                           yFract="0.17957213"
                           z3="4.25169"
                           zFract="0.51382879"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90158"
                           xFract="0.66765744"
                           y3="8.69089"
                           yFract="0.98321761"
                           z3="5.47967"
                           zFract="0.66223365"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43655"
                           xFract="0.84131164"
                           y3="1.41912"
                           yFract="0.16054786"
                           z3="6.86186"
                           zFract="0.82927523"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94495"
                           xFract="0.67256397"
                           y3="3.15303"
                           yFract="0.35670853"
                           z3="8.01939"
                           zFract="0.96916601"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44682"
                           xFract="0.8424735"
                           y3="4.36015"
                           yFract="0.49327241"
                           z3="1.23442"
                           zFract="0.14918316"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73008"
                           xFract="0.6482553"
                           y3="3.09912"
                           yFract="0.35060959"
                           z3="2.82006"
                           zFract="0.34081224"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37005"
                           xFract="0.83378836"
                           y3="4.60137"
                           yFract="0.52056211"
                           z3="4.12475"
                           zFract="0.49848773"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93439"
                           xFract="0.6713693"
                           y3="3.24437"
                           yFract="0.36704201"
                           z3="5.63817"
                           zFract="0.68138882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.78253"
                           xFract="0.88045304"
                           y3="4.81236"
                           yFract="0.54443182"
                           z3="7.06473"
                           zFract="0.85379264"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77364"
                           xFract="0.65318333"
                           y3="5.80087"
                           yFract="0.65626392"
                           z3="8.27304"
                           zFract="0.99982033"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47996"
                           xFract="0.8462227"
                           y3="7.19996"
                           yFract="0.81454574"
                           z3="1.56166"
                           zFract="0.18873104"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82565"
                           xFract="0.65906733"
                           y3="5.6193"
                           yFract="0.63572254"
                           z3="2.71663"
                           zFract="0.32831243"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23443"
                           xFract="0.8184454"
                           y3="7.18319"
                           yFract="0.81264852"
                           z3="4.10563"
                           zFract="0.49617702"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.78903"
                           xFract="0.65492443"
                           y3="5.67671"
                           yFract="0.64221745"
                           z3="5.5454"
                           zFract="0.67017731"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41199"
                           xFract="0.83853311"
                           y3="7.24706"
                           yFract="0.81987426"
                           z3="6.69431"
                           zFract="0.80902634"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s12s25s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s9s20;s32s34;s9s11s22;s34;s11s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s43s48;s3s39;s28s32s44s45s46s50;s3s5s39s41s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.445">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77075"
                           xFract="0.99225233"
                           y3="0.11794"
                           yFract="0.01334279"
                           z3="0.17534"
                           zFract="0.02119034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5095"
                           xFract="0.17077273"
                           y3="1.37396"
                           yFract="0.15543882"
                           z3="1.56028"
                           zFract="0.18856426"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64728"
                           xFract="0.97828392"
                           y3="8.83495"
                           yFract="0.9995154"
                           z3="2.99471"
                           zFract="0.36191919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53356"
                           xFract="0.17349468"
                           y3="1.53425"
                           yFract="0.17357274"
                           z3="4.2030"
                           zFract="0.50794446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72749"
                           xFract="0.98735824"
                           y3="8.82364"
                           yFract="0.99823588"
                           z3="5.35119"
                           zFract="0.64670648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50262"
                           xFract="0.16999438"
                           y3="1.31266"
                           yFract="0.14850383"
                           z3="6.84949"
                           zFract="0.82778028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15564"
                           xFract="0.01760786"
                           y3="2.64762"
                           yFract="0.2995305"
                           z3="0.03715"
                           zFract="0.00448968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4151"
                           xFract="0.16009307"
                           y3="4.12258"
                           yFract="0.46639564"
                           z3="1.41094"
                           zFract="0.1705161"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.63808"
                           xFract="0.97724311"
                           y3="3.11216"
                           yFract="0.35208483"
                           z3="2.80588"
                           zFract="0.33909855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59584"
                           xFract="0.18054054"
                           y3="4.4151"
                           yFract="0.49948901"
                           z3="4.15012"
                           zFract="0.50155376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70936"
                           xFract="0.98530715"
                           y3="3.14833"
                           yFract="0.35617681"
                           z3="5.45955"
                           zFract="0.65980209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63358"
                           xFract="0.18481014"
                           y3="4.2265"
                           yFract="0.47815232"
                           z3="7.04872"
                           zFract="0.85185779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27182"
                           xFract="0.03075154"
                           y3="5.97036"
                           yFract="0.67543866"
                           z3="0.24752"
                           zFract="0.02991349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.49882"
                           xFract="0.16956448"
                           y3="7.73069"
                           yFract="0.87458828"
                           z3="1.52254"
                           zFract="0.18400327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0940"
                           xFract="0.01063441"
                           y3="5.82851"
                           yFract="0.65939088"
                           z3="2.79104"
                           zFract="0.33730509"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58392"
                           xFract="0.17919201"
                           y3="7.52369"
                           yFract="0.85116996"
                           z3="4.07902"
                           zFract="0.49296113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18996"
                           xFract="0.02149055"
                           y3="5.78835"
                           yFract="0.6548475"
                           z3="5.23469"
                           zFract="0.63262712"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15235"
                           xFract="0.13036764"
                           y3="7.5266"
                           yFract="0.85149917"
                           z3="6.58316"
                           zFract="0.79559354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08159"
                           xFract="0.34862638"
                           y3="0.13499"
                           yFract="0.01527169"
                           z3="8.10966"
                           zFract="0.98007539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63975"
                           xFract="0.52490411"
                           y3="1.43503"
                           yFract="0.16234779"
                           z3="1.30527"
                           zFract="0.15774558"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14209"
                           xFract="0.35547087"
                           y3="0.13991"
                           yFract="0.0158283"
                           z3="2.90402"
                           zFract="0.35095905"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64236"
                           xFract="0.52519939"
                           y3="1.57062"
                           yFract="0.17768735"
                           z3="4.26611"
                           zFract="0.51557148"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05791"
                           xFract="0.34594742"
                           y3="0.08879"
                           yFract="0.01004499"
                           z3="5.43499"
                           zFract="0.65683394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74745"
                           xFract="0.53708843"
                           y3="1.3776"
                           yFract="0.15585062"
                           z3="6.92502"
                           zFract="0.83690829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82523"
                           xFract="0.31962387"
                           y3="2.61015"
                           yFract="0.29529144"
                           z3="8.21109"
                           zFract="0.9923335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.08052"
                           xFract="0.46163731"
                           y3="4.3100"
                           yFract="0.48759884"
                           z3="0.97889"
                           zFract="0.11830163"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14617"
                           xFract="0.35593245"
                           y3="3.00323"
                           yFract="0.33976136"
                           z3="2.68899"
                           zFract="0.32497206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30507"
                           xFract="0.4870411"
                           y3="4.46077"
                           yFract="0.50465575"
                           z3="4.24218"
                           zFract="0.51267948"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05071"
                           xFract="0.34513287"
                           y3="2.82593"
                           yFract="0.31970306"
                           z3="5.54665"
                           zFract="0.67032837"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.03807"
                           xFract="0.45683486"
                           y3="4.57815"
                           yFract="0.51793518"
                           z3="6.79298"
                           zFract="0.82095088"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56832"
                           xFract="0.29055913"
                           y3="6.22932"
                           yFract="0.70473531"
                           z3="0.0627"
                           zFract="0.00757747"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51187"
                           xFract="0.51043679"
                           y3="7.35038"
                           yFract="0.83156305"
                           z3="1.43249"
                           zFract="0.17312048"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83986"
                           xFract="0.32127899"
                           y3="5.74981"
                           yFract="0.6504874"
                           z3="2.59601"
                           zFract="0.31373517"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31889"
                           xFract="0.48860458"
                           y3="7.32521"
                           yFract="0.82871552"
                           z3="4.2170"
                           zFract="0.5096364"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68635"
                           xFract="0.3039121"
                           y3="5.95678"
                           yFract="0.67390232"
                           z3="5.54805"
                           zFract="0.67049757"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33592"
                           xFract="0.49053122"
                           y3="7.0584"
                           yFract="0.79853078"
                           z3="6.96541"
                           zFract="0.84178954"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18677"
                           xFract="0.69992155"
                           y3="8.71851"
                           yFract="0.98634231"
                           z3="8.17754"
                           zFract="0.98827888"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24879"
                           xFract="0.82006998"
                           y3="1.72619"
                           yFract="0.19528729"
                           z3="1.4639"
                           zFract="0.17691646"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88643"
                           xFract="0.66594349"
                           y3="8.70004"
                           yFract="0.98425276"
                           z3="2.76741"
                           zFract="0.33444934"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04471"
                           xFract="0.796982"
                           y3="1.58307"
                           yFract="0.17909585"
                           z3="4.25975"
                           zFract="0.51480286"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90863"
                           xFract="0.66845502"
                           y3="8.69454"
                           yFract="0.98363054"
                           z3="5.4833"
                           zFract="0.66267235"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4187"
                           xFract="0.83929223"
                           y3="1.40352"
                           yFract="0.158783"
                           z3="6.8767"
                           zFract="0.83106868"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94392"
                           xFract="0.67244745"
                           y3="3.13374"
                           yFract="0.35452622"
                           z3="8.01651"
                           zFract="0.96881795"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45877"
                           xFract="0.84382543"
                           y3="4.37984"
                           yFract="0.49549998"
                           z3="1.22003"
                           zFract="0.14744408"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74024"
                           xFract="0.64940472"
                           y3="3.10044"
                           yFract="0.35075892"
                           z3="2.82095"
                           zFract="0.3409198"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36078"
                           xFract="0.83273963"
                           y3="4.60377"
                           yFract="0.52083362"
                           z3="4.12702"
                           zFract="0.49876206"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93976"
                           xFract="0.67197682"
                           y3="3.24924"
                           yFract="0.36759296"
                           z3="5.65033"
                           zFract="0.68285839"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.79753"
                           xFract="0.88215002"
                           y3="4.7955"
                           yFract="0.54252442"
                           z3="7.06924"
                           zFract="0.85433769"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77274"
                           xFract="0.65308151"
                           y3="5.79799"
                           yFract="0.6559381"
                           z3="8.2718"
                           zFract="0.99967047"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47704"
                           xFract="0.84589235"
                           y3="7.19872"
                           yFract="0.81440546"
                           z3="1.56295"
                           zFract="0.18888694"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82858"
                           xFract="0.6593988"
                           y3="5.63193"
                           yFract="0.6371514"
                           z3="2.7157"
                           zFract="0.32820004"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23893"
                           xFract="0.81895449"
                           y3="7.17965"
                           yFract="0.81224803"
                           z3="4.10714"
                           zFract="0.49635951"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77248"
                           xFract="0.6530521"
                           y3="5.67992"
                           yFract="0.6425806"
                           z3="5.53809"
                           zFract="0.66929387"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40635"
                           xFract="0.83789505"
                           y3="7.25936"
                           yFract="0.82126578"
                           z3="6.68923"
                           zFract="0.8084124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s19s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s9s20;s32s34;s9s11s22;s34;s11s24s40;s24s30s42;s9s38;s20s22s27s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s43s48;s3s39;s28s32s44s45s46s50;s3s5s39s41s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.446">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77358"
                           xFract="0.99257249"
                           y3="0.12526"
                           yFract="0.01417091"
                           z3="0.16337"
                           zFract="0.01974373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51256"
                           xFract="0.17111891"
                           y3="1.39041"
                           yFract="0.15729984"
                           z3="1.55203"
                           zFract="0.18756722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64834"
                           xFract="0.97840384"
                           y3="0.0019"
                           yFract="0.00021495"
                           z3="2.99559"
                           zFract="0.36202554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53317"
                           xFract="0.17345056"
                           y3="1.53732"
                           yFract="0.17392006"
                           z3="4.19949"
                           zFract="0.50752027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73449"
                           xFract="0.98815016"
                           y3="8.82434"
                           yFract="0.99831507"
                           z3="5.33902"
                           zFract="0.6452357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50577"
                           xFract="0.17035074"
                           y3="1.31299"
                           yFract="0.14854116"
                           z3="6.84682"
                           zFract="0.8274576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16034"
                           xFract="0.01813958"
                           y3="2.65179"
                           yFract="0.30000226"
                           z3="0.03405"
                           zFract="0.00411504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42014"
                           xFract="0.16066325"
                           y3="4.11684"
                           yFract="0.46574627"
                           z3="1.4113"
                           zFract="0.1705596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62656"
                           xFract="0.97593983"
                           y3="3.13181"
                           yFract="0.35430787"
                           z3="2.80083"
                           zFract="0.33848824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57921"
                           xFract="0.17865916"
                           y3="4.4110"
                           yFract="0.49902517"
                           z3="4.15975"
                           zFract="0.50271758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.72008"
                           xFract="0.98651993"
                           y3="3.15353"
                           yFract="0.3567651"
                           z3="5.45251"
                           zFract="0.65895129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63176"
                           xFract="0.18460424"
                           y3="4.22968"
                           yFract="0.47851208"
                           z3="7.05067"
                           zFract="0.85209345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27792"
                           xFract="0.03144164"
                           y3="5.97629"
                           yFract="0.67610953"
                           z3="0.23846"
                           zFract="0.02881857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.4854"
                           xFract="0.16804625"
                           y3="7.73825"
                           yFract="0.87544356"
                           z3="1.53495"
                           zFract="0.18550306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09003"
                           xFract="0.01018527"
                           y3="5.82742"
                           yFract="0.65926757"
                           z3="2.78681"
                           zFract="0.33679389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59195"
                           xFract="0.18010046"
                           y3="7.53267"
                           yFract="0.85218588"
                           z3="4.0661"
                           zFract="0.49139971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18243"
                           xFract="0.02063867"
                           y3="5.79718"
                           yFract="0.65584646"
                           z3="5.2310"
                           zFract="0.63218118"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15766"
                           xFract="0.13096837"
                           y3="7.51538"
                           yFract="0.85022983"
                           z3="6.5852"
                           zFract="0.79584008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07806"
                           xFract="0.34822703"
                           y3="0.12187"
                           yFract="0.01378739"
                           z3="8.12242"
                           zFract="0.98161748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62862"
                           xFract="0.52364495"
                           y3="1.43194"
                           yFract="0.16199821"
                           z3="1.31477"
                           zFract="0.15889368"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14728"
                           xFract="0.35605802"
                           y3="0.12737"
                           yFract="0.01440962"
                           z3="2.89735"
                           zFract="0.35015296"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64334"
                           xFract="0.52531025"
                           y3="1.56954"
                           yFract="0.17756517"
                           z3="4.27907"
                           zFract="0.51713774"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06022"
                           xFract="0.34620875"
                           y3="0.07768"
                           yFract="0.00878809"
                           z3="5.42469"
                           zFract="0.65558916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75731"
                           xFract="0.53820391"
                           y3="1.36987"
                           yFract="0.15497611"
                           z3="6.93616"
                           zFract="0.83825459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80766"
                           xFract="0.31763614"
                           y3="2.59602"
                           yFract="0.29369289"
                           z3="8.2085"
                           zFract="0.99202049"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09973"
                           xFract="0.46381058"
                           y3="4.2994"
                           yFract="0.48639964"
                           z3="0.98027"
                           zFract="0.11846841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14801"
                           xFract="0.35614061"
                           y3="2.99843"
                           yFract="0.33921833"
                           z3="2.68504"
                           zFract="0.32449469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31475"
                           xFract="0.48813622"
                           y3="4.45083"
                           yFract="0.50353122"
                           z3="4.2548"
                           zFract="0.51420464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04156"
                           xFract="0.34409771"
                           y3="2.82928"
                           yFract="0.32008205"
                           z3="5.54068"
                           zFract="0.66960688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.04108"
                           xFract="0.45717539"
                           y3="4.58704"
                           yFract="0.51894092"
                           z3="6.78378"
                           zFract="0.81983904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56078"
                           xFract="0.28970612"
                           y3="6.2240"
                           yFract="0.70413345"
                           z3="0.07468"
                           zFract="0.00902529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50927"
                           xFract="0.51014265"
                           y3="7.3582"
                           yFract="0.83244775"
                           z3="1.43409"
                           zFract="0.17331384"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84375"
                           xFract="0.32171907"
                           y3="5.7459"
                           yFract="0.65004505"
                           z3="2.58283"
                           zFract="0.31214233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31734"
                           xFract="0.48842923"
                           y3="7.32128"
                           yFract="0.82827091"
                           z3="4.20929"
                           zFract="0.50870463"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6768"
                           xFract="0.30283169"
                           y3="5.96187"
                           yFract="0.67447817"
                           z3="5.53779"
                           zFract="0.66925762"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32975"
                           xFract="0.4898332"
                           y3="7.07143"
                           yFract="0.80000489"
                           z3="6.9725"
                           zFract="0.84264639"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.17441"
                           xFract="0.69852324"
                           y3="8.71974"
                           yFract="0.98648146"
                           z3="8.19954"
                           zFract="0.99093765"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25519"
                           xFract="0.82079402"
                           y3="1.71072"
                           yFract="0.19353714"
                           z3="1.47397"
                           zFract="0.17813345"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89209"
                           xFract="0.66658382"
                           y3="8.70473"
                           yFract="0.98478335"
                           z3="2.7646"
                           zFract="0.33410975"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05434"
                           xFract="0.79807146"
                           y3="1.57897"
                           yFract="0.178632"
                           z3="4.26725"
                           zFract="0.51570926"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91538"
                           xFract="0.66921866"
                           y3="8.69775"
                           yFract="0.98399369"
                           z3="5.48727"
                           zFract="0.66315213"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40082"
                           xFract="0.83726943"
                           y3="1.38886"
                           yFract="0.15712448"
                           z3="6.8907"
                           zFract="0.83276062"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9430"
                           xFract="0.67234337"
                           y3="3.11491"
                           yFract="0.35239594"
                           z3="8.01469"
                           zFract="0.968598"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47031"
                           xFract="0.84513097"
                           y3="4.39984"
                           yFract="0.49776262"
                           z3="1.20587"
                           zFract="0.14573281"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75078"
                           xFract="0.65059714"
                           y3="3.10246"
                           yFract="0.35098745"
                           z3="2.82094"
                           zFract="0.34091859"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35093"
                           xFract="0.83162528"
                           y3="4.60524"
                           yFract="0.52099993"
                           z3="4.1293"
                           zFract="0.49903761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94533"
                           xFract="0.67260696"
                           y3="3.25372"
                           yFract="0.36809979"
                           z3="5.66236"
                           zFract="0.68431225"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.81122"
                           xFract="0.8836988"
                           y3="4.77738"
                           yFract="0.54047447"
                           z3="7.07301"
                           zFract="0.8547933"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7731"
                           xFract="0.65312224"
                           y3="5.79486"
                           yFract="0.65558399"
                           z3="8.27085"
                           zFract="0.99955566"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47309"
                           xFract="0.84544548"
                           y3="7.19789"
                           yFract="0.81431156"
                           z3="1.5632"
                           zFract="0.18891715"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83052"
                           xFract="0.65961828"
                           y3="5.64535"
                           yFract="0.63866963"
                           z3="2.71384"
                           zFract="0.32797526"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24349"
                           xFract="0.81947038"
                           y3="7.17571"
                           yFract="0.81180229"
                           z3="4.10888"
                           zFract="0.49656979"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75697"
                           xFract="0.65129742"
                           y3="5.68467"
                           yFract="0.64311798"
                           z3="5.53155"
                           zFract="0.66850349"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40125"
                           xFract="0.83731808"
                           y3="7.27087"
                           yFract="0.82256793"
                           z3="6.68502"
                           zFract="0.80790361"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s25s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s3s9s20;s32s34;s3s9s11s22;s34;s11s24s40;s24s42;s9;s20s22s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s48;s39;s28s32s44s45s46s50;s5s39s41s46s50s51;s28s30s34s36s46s47s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.447">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77601"
                           xFract="0.9928474"
                           y3="0.13171"
                           yFract="0.01490061"
                           z3="0.15113"
                           zFract="0.01826449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51547"
                           xFract="0.17144812"
                           y3="1.40685"
                           yFract="0.15915973"
                           z3="1.54474"
                           zFract="0.18668621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64921"
                           xFract="0.97850226"
                           y3="0.00911"
                           yFract="0.00103063"
                           z3="2.99509"
                           zFract="0.36196511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53187"
                           xFract="0.17330349"
                           y3="1.54069"
                           yFract="0.17430131"
                           z3="4.19526"
                           zFract="0.50700906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74027"
                           xFract="0.98880406"
                           y3="8.82664"
                           yFract="0.99857527"
                           z3="5.32662"
                           zFract="0.64373712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50726"
                           xFract="0.17051931"
                           y3="1.3130"
                           yFract="0.14854229"
                           z3="6.84252"
                           zFract="0.82693793"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16386"
                           xFract="0.01853781"
                           y3="2.65678"
                           yFract="0.30056679"
                           z3="0.03036"
                           zFract="0.00366909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42578"
                           xFract="0.16130132"
                           y3="4.11193"
                           yFract="0.46519079"
                           z3="1.41134"
                           zFract="0.17056444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61599"
                           xFract="0.97474402"
                           y3="3.14988"
                           yFract="0.35635217"
                           z3="2.79694"
                           zFract="0.33801813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56348"
                           xFract="0.17687959"
                           y3="4.40465"
                           yFract="0.49830678"
                           z3="4.16826"
                           zFract="0.50374603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73124"
                           xFract="0.98778248"
                           y3="3.15753"
                           yFract="0.35721763"
                           z3="5.44608"
                           zFract="0.6581742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62847"
                           xFract="0.18423204"
                           y3="4.23386"
                           yFract="0.47898497"
                           z3="7.05197"
                           zFract="0.85225056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28355"
                           xFract="0.03207857"
                           y3="5.98306"
                           yFract="0.67687543"
                           z3="0.22932"
                           zFract="0.02771397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47216"
                           xFract="0.16654838"
                           y3="7.74543"
                           yFract="0.87625584"
                           z3="1.54774"
                           zFract="0.18704877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08712"
                           xFract="0.00985606"
                           y3="5.82642"
                           yFract="0.65915444"
                           z3="2.78206"
                           zFract="0.33621984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59968"
                           xFract="0.18097497"
                           y3="7.54121"
                           yFract="0.85315203"
                           z3="4.05272"
                           zFract="0.4897827"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17433"
                           xFract="0.0197223"
                           y3="5.80716"
                           yFract="0.65697552"
                           z3="5.22894"
                           zFract="0.63193222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.16447"
                           xFract="0.1317388"
                           y3="7.50379"
                           yFract="0.84891863"
                           z3="6.5897"
                           zFract="0.79638392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07444"
                           xFract="0.34781749"
                           y3="0.10723"
                           yFract="0.01213114"
                           z3="8.1360"
                           zFract="0.98325866"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61757"
                           xFract="0.52239484"
                           y3="1.42909"
                           yFract="0.16167578"
                           z3="1.32398"
                           zFract="0.16000674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15288"
                           xFract="0.35669156"
                           y3="0.11537"
                           yFract="0.01305204"
                           z3="2.88993"
                           zFract="0.34925623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64374"
                           xFract="0.52535551"
                           y3="1.56822"
                           yFract="0.17741584"
                           z3="4.29158"
                           zFract="0.51864961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06281"
                           xFract="0.34650176"
                           y3="0.06656"
                           yFract="0.00753006"
                           z3="5.41576"
                           zFract="0.65450994"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76623"
                           xFract="0.53921304"
                           y3="1.36267"
                           yFract="0.15416156"
                           z3="6.9467"
                           zFract="0.83952838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79184"
                           xFract="0.31584639"
                           y3="2.58218"
                           yFract="0.29212714"
                           z3="8.20644"
                           zFract="0.99177153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11968"
                           xFract="0.46606756"
                           y3="4.28968"
                           yFract="0.4853"
                           z3="0.98207"
                           zFract="0.11868594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14944"
                           xFract="0.35630239"
                           y3="2.99247"
                           yFract="0.33854406"
                           z3="2.68197"
                           zFract="0.32412368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3233"
                           xFract="0.4891035"
                           y3="4.44099"
                           yFract="0.502418"
                           z3="4.26656"
                           zFract="0.51562587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03213"
                           xFract="0.34303087"
                           y3="2.83221"
                           yFract="0.32041353"
                           z3="5.53509"
                           zFract="0.66893131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.04511"
                           xFract="0.45763131"
                           y3="4.59504"
                           yFract="0.51984598"
                           z3="6.77619"
                           zFract="0.81892177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55475"
                           xFract="0.28902393"
                           y3="6.21808"
                           yFract="0.70346371"
                           z3="0.08625"
                           zFract="0.01042356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50579"
                           xFract="0.50974895"
                           y3="7.36583"
                           yFract="0.83331094"
                           z3="1.43498"
                           zFract="0.1734214"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8481"
                           xFract="0.3222112"
                           y3="5.74291"
                           yFract="0.64970679"
                           z3="2.56997"
                           zFract="0.31058816"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3164"
                           xFract="0.48832288"
                           y3="7.31604"
                           yFract="0.8276781"
                           z3="4.20097"
                           zFract="0.50769913"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66761"
                           xFract="0.301792"
                           y3="5.96754"
                           yFract="0.67511962"
                           z3="5.52739"
                           zFract="0.66800075"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32376"
                           xFract="0.48915554"
                           y3="7.08643"
                           yFract="0.80170187"
                           z3="6.97894"
                           zFract="0.84342468"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.16128"
                           xFract="0.69703781"
                           y3="8.72008"
                           yFract="0.98651993"
                           z3="8.22273"
                           zFract="0.99374022"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26108"
                           xFract="0.82146037"
                           y3="1.69429"
                           yFract="0.19167838"
                           z3="1.48373"
                           zFract="0.17931298"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89813"
                           xFract="0.66726713"
                           y3="8.71026"
                           yFract="0.98540897"
                           z3="2.76218"
                           zFract="0.33381728"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06546"
                           xFract="0.79932949"
                           y3="1.57507"
                           yFract="0.17819079"
                           z3="4.27415"
                           zFract="0.51654314"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92173"
                           xFract="0.66993705"
                           y3="8.70045"
                           yFract="0.98429915"
                           z3="5.49147"
                           zFract="0.66365971"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38311"
                           xFract="0.83526586"
                           y3="1.37521"
                           yFract="0.15558023"
                           z3="6.90375"
                           zFract="0.83433775"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94231"
                           xFract="0.6722653"
                           y3="3.09669"
                           yFract="0.35033468"
                           z3="8.01409"
                           zFract="0.96852549"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48133"
                           xFract="0.84637769"
                           y3="4.42002"
                           yFract="0.50004562"
                           z3="1.19197"
                           zFract="0.14405295"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76168"
                           xFract="0.65183027"
                           y3="3.10509"
                           yFract="0.35128498"
                           z3="2.82004"
                           zFract="0.34080983"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34052"
                           xFract="0.83044757"
                           y3="4.60582"
                           yFract="0.52106554"
                           z3="4.13165"
                           zFract="0.49932161"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95116"
                           xFract="0.67326652"
                           y3="3.25777"
                           yFract="0.36855798"
                           z3="5.67419"
                           zFract="0.68574194"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.82354"
                           xFract="0.88509258"
                           y3="4.75814"
                           yFract="0.53829781"
                           z3="7.07594"
                           zFract="0.8551474"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77467"
                           xFract="0.65329986"
                           y3="5.79156"
                           yFract="0.65521066"
                           z3="8.27012"
                           zFract="0.99946744"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46821"
                           xFract="0.84489339"
                           y3="7.19749"
                           yFract="0.8142663"
                           z3="1.56237"
                           zFract="0.18881684"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83143"
                           xFract="0.65972123"
                           y3="5.65944"
                           yFract="0.64026366"
                           z3="2.71105"
                           zFract="0.32763808"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24805"
                           xFract="0.81998626"
                           y3="7.17147"
                           yFract="0.81132261"
                           z3="4.11083"
                           zFract="0.49680546"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74269"
                           xFract="0.6496819"
                           y3="5.69108"
                           yFract="0.64384316"
                           z3="5.52587"
                           zFract="0.66781705"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39674"
                           xFract="0.83680785"
                           y3="7.2815"
                           yFract="0.82377052"
                           z3="6.68176"
                           zFract="0.80750963"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s3s9s20;s32s34;s3s9s11s22;s34;s11s24s40;s24s42;s9;s20s22s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s48;s39;s28s32s44s45s46s50;s5s39s41s46s50s51;s28s30s34s36s46s47s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.448">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77808"
                           xFract="0.99308158"
                           y3="0.13721"
                           yFract="0.01552284"
                           z3="0.13869"
                           zFract="0.01676108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51816"
                           xFract="0.17175245"
                           y3="1.42307"
                           yFract="0.16099473"
                           z3="1.53858"
                           zFract="0.18594175"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64985"
                           xFract="0.97857467"
                           y3="0.01733"
                           yFract="0.00196058"
                           z3="2.99317"
                           zFract="0.36173308"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52969"
                           xFract="0.17305686"
                           y3="1.54431"
                           yFract="0.17471085"
                           z3="4.19027"
                           zFract="0.50640601"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74497"
                           xFract="0.98933578"
                           y3="8.8304"
                           yFract="0.99900065"
                           z3="5.31427"
                           zFract="0.64224459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5071"
                           xFract="0.17050121"
                           y3="1.31255"
                           yFract="0.14849138"
                           z3="6.8365"
                           zFract="0.8262104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16606"
                           xFract="0.0187867"
                           y3="2.66253"
                           yFract="0.30121729"
                           z3="0.02608"
                           zFract="0.00315184"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4320"
                           xFract="0.162005"
                           y3="4.10788"
                           yFract="0.4647326"
                           z3="1.41109"
                           zFract="0.17053423"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.60636"
                           xFract="0.97365456"
                           y3="3.16633"
                           yFract="0.35821319"
                           z3="2.79416"
                           zFract="0.33768215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54878"
                           xFract="0.17521655"
                           y3="4.3962"
                           yFract="0.49735082"
                           z3="4.17549"
                           zFract="0.5046198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74273"
                           xFract="0.98908237"
                           y3="3.16022"
                           yFract="0.35752195"
                           z3="5.44029"
                           zFract="0.65747446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62384"
                           xFract="0.18370824"
                           y3="4.23905"
                           yFract="0.47957213"
                           z3="7.0526"
                           zFract="0.8523267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28861"
                           xFract="0.03265102"
                           y3="5.99069"
                           yFract="0.67773863"
                           z3="0.22013"
                           zFract="0.02660333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45912"
                           xFract="0.16507314"
                           y3="7.75219"
                           yFract="0.87702061"
                           z3="1.56074"
                           zFract="0.18861985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08531"
                           xFract="0.00965129"
                           y3="5.8255"
                           yFract="0.65905036"
                           z3="2.77683"
                           zFract="0.33558778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60699"
                           xFract="0.18180196"
                           y3="7.54919"
                           yFract="0.85405482"
                           z3="4.03898"
                           zFract="0.48812218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16567"
                           xFract="0.01874258"
                           y3="5.81827"
                           yFract="0.65823241"
                           z3="5.22848"
                           zFract="0.63187663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17263"
                           xFract="0.13266196"
                           y3="7.49205"
                           yFract="0.84759046"
                           z3="6.59652"
                           zFract="0.79720814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07066"
                           xFract="0.34738985"
                           y3="0.09121"
                           yFract="0.01031877"
                           z3="8.15031"
                           zFract="0.98498806"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60664"
                           xFract="0.52115831"
                           y3="1.42653"
                           yFract="0.16138617"
                           z3="1.3329"
                           zFract="0.16108474"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15887"
                           xFract="0.35736922"
                           y3="0.10406"
                           yFract="0.01177251"
                           z3="2.88179"
                           zFract="0.34827249"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64363"
                           xFract="0.52534306"
                           y3="1.56674"
                           yFract="0.1772484"
                           z3="4.30357"
                           zFract="0.52009863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06562"
                           xFract="0.34681966"
                           y3="0.05552"
                           yFract="0.00628109"
                           z3="5.40828"
                           zFract="0.65360597"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77398"
                           xFract="0.54008982"
                           y3="1.35595"
                           yFract="0.15340131"
                           z3="6.95658"
                           zFract="0.84072241"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77804"
                           xFract="0.31428517"
                           y3="2.56887"
                           yFract="0.29062135"
                           z3="8.2049"
                           zFract="0.99158542"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14023"
                           xFract="0.46839242"
                           y3="4.28074"
                           yFract="0.4842886"
                           z3="0.98421"
                           zFract="0.11894457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15052"
                           xFract="0.35642457"
                           y3="2.98547"
                           yFract="0.33775214"
                           z3="2.67986"
                           zFract="0.32386868"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33064"
                           xFract="0.48993388"
                           y3="4.43122"
                           yFract="0.5013127"
                           z3="4.27725"
                           zFract="0.51691778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02245"
                           xFract="0.34193576"
                           y3="2.83474"
                           yFract="0.32069975"
                           z3="5.52996"
                           zFract="0.66831134"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.04998"
                           xFract="0.45818226"
                           y3="4.60215"
                           yFract="0.52065035"
                           z3="6.7703"
                           zFract="0.81820994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55039"
                           xFract="0.28853067"
                           y3="6.21162"
                           yFract="0.70273288"
                           z3="0.09741"
                           zFract="0.01177227"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50146"
                           xFract="0.50925909"
                           y3="7.37321"
                           yFract="0.83414586"
                           z3="1.43516"
                           zFract="0.17344315"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85286"
                           xFract="0.3227497"
                           y3="5.74075"
                           yFract="0.64946242"
                           z3="2.55757"
                           zFract="0.30908958"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31614"
                           xFract="0.48829347"
                           y3="7.3095"
                           yFract="0.82693822"
                           z3="4.19206"
                           zFract="0.50662233"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6589"
                           xFract="0.30080663"
                           y3="5.97368"
                           yFract="0.67581425"
                           z3="5.51691"
                           zFract="0.66673421"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31795"
                           xFract="0.48849824"
                           y3="7.10323"
                           yFract="0.80360248"
                           z3="6.98474"
                           zFract="0.84412562"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.14748"
                           xFract="0.69547659"
                           y3="8.71944"
                           yFract="0.98644752"
                           z3="8.24708"
                           zFract="0.99668299"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2665"
                           xFract="0.82207354"
                           y3="1.6770"
                           yFract="0.18972233"
                           z3="1.49317"
                           zFract="0.18045383"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90456"
                           xFract="0.66799457"
                           y3="8.71658"
                           yFract="0.98612397"
                           z3="2.76023"
                           zFract="0.33358162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07796"
                           xFract="0.80074364"
                           y3="1.57147"
                           yFract="0.17778351"
                           z3="4.28046"
                           zFract="0.51730572"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92756"
                           xFract="0.67059661"
                           y3="8.70259"
                           yFract="0.98454125"
                           z3="5.49581"
                           zFract="0.66418421"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36571"
                           xFract="0.83329737"
                           y3="1.36263"
                           yFract="0.15415703"
                           z3="6.91574"
                           zFract="0.83578678"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94192"
                           xFract="0.67222118"
                           y3="3.0792"
                           yFract="0.348356"
                           z3="8.01491"
                           zFract="0.96862459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49173"
                           xFract="0.84755426"
                           y3="4.44028"
                           yFract="0.50233767"
                           z3="1.1784"
                           zFract="0.14241298"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77289"
                           xFract="0.65309848"
                           y3="3.10826"
                           yFract="0.35164361"
                           z3="2.81828"
                           zFract="0.34059713"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32957"
                           xFract="0.82920878"
                           y3="4.60558"
                           yFract="0.52103839"
                           z3="4.13413"
                           zFract="0.49962133"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95729"
                           xFract="0.67396002"
                           y3="3.26133"
                           yFract="0.36896072"
                           z3="5.68577"
                           zFract="0.68714142"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.83446"
                           xFract="0.88632798"
                           y3="4.73791"
                           yFract="0.53600915"
                           z3="7.07796"
                           zFract="0.85539153"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7774"
                           xFract="0.65360871"
                           y3="5.78817"
                           yFract="0.65482714"
                           z3="8.26952"
                           zFract="0.99939493"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46248"
                           xFract="0.84424515"
                           y3="7.19755"
                           yFract="0.81427309"
                           z3="1.56044"
                           zFract="0.1885836"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83129"
                           xFract="0.65970539"
                           y3="5.6741"
                           yFract="0.64192218"
                           z3="2.70739"
                           zFract="0.32719575"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25257"
                           xFract="0.82049761"
                           y3="7.1670"
                           yFract="0.81081691"
                           z3="4.11295"
                           zFract="0.49706166"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7298"
                           xFract="0.64822363"
                           y3="5.69928"
                           yFract="0.64477084"
                           z3="5.52112"
                           zFract="0.667243"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39284"
                           xFract="0.83636664"
                           y3="7.29118"
                           yFract="0.82486564"
                           z3="6.67952"
                           zFract="0.80723892"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s2s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s3s9s20;s32s34;s3s9s11s22;s34;s24s40;s24s42;s9;s20s22s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s48;s39;s28s32s34s44s45s46s50;s5s39s41s46s50s51;s28s30s34s36s46s47s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.449">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77986"
                           xFract="0.99328296"
                           y3="0.14171"
                           yFract="0.01603193"
                           z3="0.12614"
                           zFract="0.01524438"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52053"
                           xFract="0.17202057"
                           y3="1.43887"
                           yFract="0.16278221"
                           z3="1.53368"
                           zFract="0.18534957"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65019"
                           xFract="0.97861313"
                           y3="0.02653"
                           yFract="0.00300139"
                           z3="2.98976"
                           zFract="0.36132097"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52671"
                           xFract="0.17271973"
                           y3="1.54812"
                           yFract="0.17514188"
                           z3="4.18449"
                           zFract="0.50570748"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74873"
                           xFract="0.98976116"
                           y3="8.83544"
                           yFract="0.99957083"
                           z3="5.30224"
                           zFract="0.64079073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50533"
                           xFract="0.17030097"
                           y3="1.31151"
                           yFract="0.14837372"
                           z3="6.82873"
                           zFract="0.82527137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16685"
                           xFract="0.01887607"
                           y3="2.66898"
                           yFract="0.301947"
                           z3="0.02119"
                           zFract="0.00256087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43877"
                           xFract="0.1627709"
                           y3="4.10474"
                           yFract="0.46437737"
                           z3="1.41052"
                           zFract="0.17046534"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59764"
                           xFract="0.97266805"
                           y3="3.18109"
                           yFract="0.35988301"
                           z3="2.79242"
                           zFract="0.33747187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53523"
                           xFract="0.17368361"
                           y3="4.3858"
                           yFract="0.49617424"
                           z3="4.18134"
                           zFract="0.50532679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75442"
                           xFract="0.99040488"
                           y3="3.16154"
                           yFract="0.35767128"
                           z3="5.43519"
                           zFract="0.65685812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61799"
                           xFract="0.18304641"
                           y3="4.24523"
                           yFract="0.48027128"
                           z3="7.05257"
                           zFract="0.85232307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29298"
                           xFract="0.03314541"
                           y3="5.99918"
                           yFract="0.67869912"
                           z3="0.21091"
                           zFract="0.02548907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44627"
                           xFract="0.16361939"
                           y3="7.75848"
                           yFract="0.87773222"
                           z3="1.57379"
                           zFract="0.19019698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08459"
                           xFract="0.00956983"
                           y3="5.82464"
                           yFract="0.65895306"
                           z3="2.77118"
                           zFract="0.33490496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61377"
                           xFract="0.182569"
                           y3="7.55654"
                           yFract="0.85488634"
                           z3="4.02499"
                           zFract="0.48643145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15648"
                           xFract="0.01770289"
                           y3="5.83044"
                           yFract="0.65960923"
                           z3="5.22956"
                           zFract="0.63200715"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18196"
                           xFract="0.13371748"
                           y3="7.48041"
                           yFract="0.8462736"
                           z3="6.6055"
                           zFract="0.7982934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06665"
                           xFract="0.34693619"
                           y3="0.07396"
                           yFract="0.00836724"
                           z3="8.16526"
                           zFract="0.98679481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59587"
                           xFract="0.51993988"
                           y3="1.42431"
                           yFract="0.16113501"
                           z3="1.34147"
                           zFract="0.16212045"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1652"
                           xFract="0.35808535"
                           y3="0.0936"
                           yFract="0.01058915"
                           z3="2.87295"
                           zFract="0.34720415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64312"
                           xFract="0.52528537"
                           y3="1.56516"
                           yFract="0.17706965"
                           z3="4.31497"
                           zFract="0.52147635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06861"
                           xFract="0.34715793"
                           y3="0.04464"
                           yFract="0.00505021"
                           z3="5.40231"
                           zFract="0.65288447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78036"
                           xFract="0.5408116"
                           y3="1.34963"
                           yFract="0.15268632"
                           z3="6.96574"
                           zFract="0.84182942"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76647"
                           xFract="0.31297623"
                           y3="2.55634"
                           yFract="0.28920381"
                           z3="8.20384"
                           zFract="0.99145731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16128"
                           xFract="0.47077385"
                           y3="4.27248"
                           yFract="0.48335413"
                           z3="0.98665"
                           zFract="0.11923945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15129"
                           xFract="0.35651168"
                           y3="2.97751"
                           yFract="0.33685161"
                           z3="2.67877"
                           zFract="0.32373695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33669"
                           xFract="0.49061833"
                           y3="4.42147"
                           yFract="0.50020966"
                           z3="4.28666"
                           zFract="0.51805501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01258"
                           xFract="0.34081914"
                           y3="2.83688"
                           yFract="0.32094186"
                           z3="5.52538"
                           zFract="0.66775783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.05553"
                           xFract="0.45881014"
                           y3="4.60834"
                           yFract="0.52135064"
                           z3="6.76616"
                           zFract="0.81770961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54783"
                           xFract="0.28824106"
                           y3="6.20467"
                           yFract="0.70194661"
                           z3="0.10813"
                           zFract="0.01306782"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49634"
                           xFract="0.50867985"
                           y3="7.38027"
                           yFract="0.83494457"
                           z3="1.43461"
                           zFract="0.17337668"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85803"
                           xFract="0.3233346"
                           y3="5.73931"
                           yFract="0.64929951"
                           z3="2.54579"
                           zFract="0.30766594"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31662"
                           xFract="0.48834777"
                           y3="7.30171"
                           yFract="0.82605692"
                           z3="4.18257"
                           zFract="0.50547544"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65081"
                           xFract="0.29989139"
                           y3="5.98019"
                           yFract="0.67655074"
                           z3="5.50635"
                           zFract="0.665458"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31233"
                           xFract="0.48786244"
                           y3="7.12166"
                           yFract="0.80568751"
                           z3="6.98991"
                           zFract="0.84475043"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13306"
                           xFract="0.69384523"
                           y3="8.71776"
                           yFract="0.98625746"
                           z3="8.27254"
                           zFract="0.9997599"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27151"
                           xFract="0.82264033"
                           y3="1.65897"
                           yFract="0.18768256"
                           z3="1.50224"
                           zFract="0.18154996"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91135"
                           xFract="0.66876274"
                           y3="8.72364"
                           yFract="0.98692268"
                           z3="2.75879"
                           zFract="0.33340759"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0917"
                           xFract="0.80229807"
                           y3="1.56826"
                           yFract="0.17742036"
                           z3="4.28616"
                           zFract="0.51799458"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9328"
                           xFract="0.67118942"
                           y3="8.70413"
                           yFract="0.98471547"
                           z3="5.50017"
                           zFract="0.66471113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34874"
                           xFract="0.83137752"
                           y3="1.35114"
                           yFract="0.15285715"
                           z3="6.92661"
                           zFract="0.83710045"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94191"
                           xFract="0.67222005"
                           y3="3.06257"
                           yFract="0.34647461"
                           z3="8.0173"
                           zFract="0.96891343"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50142"
                           xFract="0.84865051"
                           y3="4.46051"
                           yFract="0.50462633"
                           z3="1.16523"
                           zFract="0.14082135"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78436"
                           xFract="0.65439611"
                           y3="3.11189"
                           yFract="0.35205428"
                           z3="2.81572"
                           zFract="0.34028774"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31814"
                           xFract="0.82791568"
                           y3="4.6046"
                           yFract="0.52092752"
                           z3="4.13677"
                           zFract="0.49994038"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96373"
                           xFract="0.67468859"
                           y3="3.26436"
                           yFract="0.36930351"
                           z3="5.69703"
                           zFract="0.68850222"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.84396"
                           xFract="0.88740274"
                           y3="4.71682"
                           yFract="0.53362319"
                           z3="7.07902"
                           zFract="0.85551963"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78121"
                           xFract="0.65403974"
                           y3="5.78476"
                           yFract="0.65444136"
                           z3="8.26894"
                           zFract="0.99932483"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45601"
                           xFract="0.84351318"
                           y3="7.19809"
                           yFract="0.81433418"
                           z3="1.55742"
                           zFract="0.18821862"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83009"
                           xFract="0.65956963"
                           y3="5.6892"
                           yFract="0.64363047"
                           z3="2.70288"
                           zFract="0.32665071"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25701"
                           xFract="0.82099992"
                           y3="7.16242"
                           yFract="0.81029877"
                           z3="4.11518"
                           zFract="0.49733117"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71842"
                           xFract="0.64693619"
                           y3="5.70935"
                           yFract="0.64591008"
                           z3="5.51736"
                           zFract="0.66678859"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38961"
                           xFract="0.83600122"
                           y3="7.29987"
                           yFract="0.82584876"
                           z3="6.67838"
                           zFract="0.80710115"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s2;s2s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;;s10s12s16s17s18s28s30s34;s30s35;;s1s3s9;s32s34;s3s9s11s22;s34;s24s40;s24s42;s9;s20s22s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43;s30s36s48;s39;s28s32s34s44s45s46s50;s5s39s41s46s50s51;s28s30s34s36s46s47s52;s5s37s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.450">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78141"
                           xFract="0.99345831"
                           y3="0.14516"
                           yFract="0.01642224"
                           z3="0.11353"
                           zFract="0.01372042"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52248"
                           xFract="0.17224118"
                           y3="1.45405"
                           yFract="0.16449956"
                           z3="1.53017"
                           zFract="0.18492538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6502"
                           xFract="0.97861427"
                           y3="0.03665"
                           yFract="0.00414629"
                           z3="2.98487"
                           zFract="0.36073"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5230"
                           xFract="0.17230001"
                           y3="1.55207"
                           yFract="0.17558875"
                           z3="4.17791"
                           zFract="0.50491226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75168"
                           xFract="0.9900949"
                           y3="0.00231"
                           yFract="0.00026133"
                           z3="5.29083"
                           zFract="0.6394118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5020"
                           xFract="0.16992424"
                           y3="1.30977"
                           yFract="0.14817688"
                           z3="6.81918"
                           zFract="0.82411723"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16613"
                           xFract="0.01879462"
                           y3="2.67604"
                           yFract="0.30274571"
                           z3="0.01569"
                           zFract="0.00189618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44603"
                           xFract="0.16359224"
                           y3="4.10254"
                           yFract="0.46412848"
                           z3="1.40964"
                           zFract="0.17035899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58979"
                           xFract="0.97177996"
                           y3="3.19415"
                           yFract="0.36136052"
                           z3="2.79165"
                           zFract="0.33737881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52292"
                           xFract="0.17229096"
                           y3="4.3737"
                           yFract="0.49480535"
                           z3="4.18573"
                           zFract="0.50585733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7662"
                           xFract="0.99173758"
                           y3="3.16139"
                           yFract="0.35765431"
                           z3="5.43082"
                           zFract="0.65632999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61107"
                           xFract="0.18226354"
                           y3="4.25239"
                           yFract="0.48108131"
                           z3="7.05186"
                           zFract="0.85223727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29654"
                           xFract="0.03354816"
                           y3="6.00853"
                           yFract="0.6797569"
                           z3="0.20166"
                           zFract="0.02437118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43365"
                           xFract="0.16219167"
                           y3="7.76425"
                           yFract="0.87838499"
                           z3="1.58669"
                           zFract="0.19175598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08497"
                           xFract="0.00961282"
                           y3="5.82384"
                           yFract="0.65886256"
                           z3="2.76517"
                           zFract="0.33417863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61991"
                           xFract="0.18326363"
                           y3="7.56316"
                           yFract="0.85563528"
                           z3="4.01089"
                           zFract="0.48472742"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14682"
                           xFract="0.01661004"
                           y3="5.84357"
                           yFract="0.66109465"
                           z3="5.23208"
                           zFract="0.6323117"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1923"
                           xFract="0.13488726"
                           y3="7.4691"
                           yFract="0.84499408"
                           z3="6.61649"
                           zFract="0.79962157"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06232"
                           xFract="0.34644633"
                           y3="0.05566"
                           yFract="0.00629693"
                           z3="8.18076"
                           zFract="0.98866803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58531"
                           xFract="0.51874521"
                           y3="1.42249"
                           yFract="0.16092911"
                           z3="1.34969"
                           zFract="0.16311386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17185"
                           xFract="0.35883768"
                           y3="0.08413"
                           yFract="0.00951779"
                           z3="2.86346"
                           zFract="0.34605726"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64228"
                           xFract="0.52519033"
                           y3="1.56355"
                           yFract="0.17688751"
                           z3="4.32572"
                           zFract="0.52277552"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07176"
                           xFract="0.3475143"
                           y3="0.03401"
                           yFract="0.00384762"
                           z3="5.39789"
                           zFract="0.6523503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78518"
                           xFract="0.54135689"
                           y3="1.34363"
                           yFract="0.15200752"
                           z3="6.97413"
                           zFract="0.84284338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75731"
                           xFract="0.31193994"
                           y3="2.54479"
                           yFract="0.28789713"
                           z3="8.20318"
                           zFract="0.99137755"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1827"
                           xFract="0.47319714"
                           y3="4.26483"
                           yFract="0.48248867"
                           z3="0.98938"
                           zFract="0.11956938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15181"
                           xFract="0.35657051"
                           y3="2.96871"
                           yFract="0.33585604"
                           z3="2.67876"
                           zFract="0.32373574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34145"
                           xFract="0.49115684"
                           y3="4.41171"
                           yFract="0.49910549"
                           z3="4.29463"
                           zFract="0.51901821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00253"
                           xFract="0.33968217"
                           y3="2.83865"
                           yFract="0.3211421"
                           z3="5.52143"
                           zFract="0.66728046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06159"
                           xFract="0.45949572"
                           y3="4.61364"
                           yFract="0.52195023"
                           z3="6.76381"
                           zFract="0.81742561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54719"
                           xFract="0.28816865"
                           y3="6.19729"
                           yFract="0.7011117"
                           z3="0.11842"
                           zFract="0.01431139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49047"
                           xFract="0.50801577"
                           y3="7.38693"
                           yFract="0.83569803"
                           z3="1.43335"
                           zFract="0.17322441"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86358"
                           xFract="0.32396248"
                           y3="5.73854"
                           yFract="0.6492124"
                           z3="2.53477"
                           zFract="0.30633414"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31788"
                           xFract="0.48849032"
                           y3="7.29271"
                           yFract="0.82503873"
                           z3="4.17252"
                           zFract="0.50426087"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64347"
                           xFract="0.299061"
                           y3="5.98693"
                           yFract="0.67731325"
                           z3="5.49575"
                           zFract="0.66417696"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30693"
                           xFract="0.48725152"
                           y3="7.14153"
                           yFract="0.80793544"
                           z3="6.99446"
                           zFract="0.84530031"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11812"
                           xFract="0.69215504"
                           y3="8.71502"
                           yFract="0.98594748"
                           z3="0.02449"
                           zFract="0.00295969"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27616"
                           xFract="0.8231664"
                           y3="1.64032"
                           yFract="0.18557265"
                           z3="1.51092"
                           zFract="0.18259896"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91844"
                           xFract="0.66956484"
                           y3="8.73136"
                           yFract="0.98779606"
                           z3="2.75793"
                           zFract="0.33330366"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.10654"
                           xFract="0.80397695"
                           y3="1.56555"
                           yFract="0.17711377"
                           z3="4.29125"
                           zFract="0.51860972"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93734"
                           xFract="0.67170304"
                           y3="8.70503"
                           yFract="0.98481729"
                           z3="5.50444"
                           zFract="0.66522717"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33232"
                           xFract="0.82951989"
                           y3="1.34074"
                           yFract="0.15168057"
                           z3="6.93629"
                           zFract="0.8382703"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94237"
                           xFract="0.67227209"
                           y3="3.04691"
                           yFract="0.34470297"
                           z3="8.02139"
                           zFract="0.96940771"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51035"
                           xFract="0.84966078"
                           y3="4.48061"
                           yFract="0.50690029"
                           z3="1.15257"
                           zFract="0.13929135"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79603"
                           xFract="0.65571636"
                           y3="3.11589"
                           yFract="0.35250681"
                           z3="2.81236"
                           zFract="0.33988168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30627"
                           xFract="0.8265728"
                           y3="4.60295"
                           yFract="0.52074085"
                           z3="4.13962"
                           zFract="0.50028481"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97049"
                           xFract="0.67545336"
                           y3="3.26685"
                           yFract="0.36958521"
                           z3="5.70795"
                           zFract="0.68982193"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.85203"
                           xFract="0.88831571"
                           y3="4.69499"
                           yFract="0.53115352"
                           z3="7.07905"
                           zFract="0.85552326"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78601"
                           xFract="0.65458278"
                           y3="5.78145"
                           yFract="0.65406689"
                           z3="8.2683"
                           zFract="0.99924749"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44889"
                           xFract="0.84270768"
                           y3="7.19911"
                           yFract="0.81444958"
                           z3="1.55331"
                           zFract="0.18772192"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82782"
                           xFract="0.65931282"
                           y3="5.70461"
                           yFract="0.64537383"
                           z3="2.69759"
                           zFract="0.3260114"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26132"
                           xFract="0.82148752"
                           y3="7.15782"
                           yFract="0.80977836"
                           z3="4.11748"
                           zFract="0.49760913"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70865"
                           xFract="0.64583089"
                           y3="5.72134"
                           yFract="0.64726653"
                           z3="5.51462"
                           zFract="0.66645746"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38706"
                           xFract="0.83571273"
                           y3="7.30754"
                           yFract="0.82671648"
                           z3="6.67842"
                           zFract="0.80710598"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s2s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s17s18s28s30s34;s30s35;s32;s1s3s9;s32s34;s3s5s9s11s22;s34;s5s24s40;s24s42;s9;s20s22s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11;s30s36s48;s37s39;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s48s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.451">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78278"
                           xFract="0.9936133"
                           y3="0.14753"
                           yFract="0.01669036"
                           z3="0.10095"
                           zFract="0.01220009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52388"
                           xFract="0.17239956"
                           y3="1.46843"
                           yFract="0.1661264"
                           z3="1.52815"
                           zFract="0.18468126"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64983"
                           xFract="0.97857241"
                           y3="0.04765"
                           yFract="0.00539074"
                           z3="2.97848"
                           zFract="0.35995775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51862"
                           xFract="0.17180449"
                           y3="1.55611"
                           yFract="0.17604581"
                           z3="4.17049"
                           zFract="0.50401554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75399"
                           xFract="0.99035623"
                           y3="0.00926"
                           yFract="0.0010476"
                           z3="5.28027"
                           zFract="0.63813559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4972"
                           xFract="0.1693812"
                           y3="1.30728"
                           yFract="0.14789518"
                           z3="6.80788"
                           zFract="0.82275159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16385"
                           xFract="0.01853668"
                           y3="2.68365"
                           yFract="0.30360664"
                           z3="0.00961"
                           zFract="0.0011614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45375"
                           xFract="0.16446562"
                           y3="4.10128"
                           yFract="0.46398593"
                           z3="1.40846"
                           zFract="0.17021638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58277"
                           xFract="0.97098578"
                           y3="3.20546"
                           yFract="0.36264004"
                           z3="2.79172"
                           zFract="0.33738727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51194"
                           xFract="0.17104877"
                           y3="4.36015"
                           yFract="0.49327241"
                           z3="4.18861"
                           zFract="0.50620539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77792"
                           xFract="0.99306348"
                           y3="3.15973"
                           yFract="0.35746652"
                           z3="5.42722"
                           zFract="0.65589492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60323"
                           xFract="0.18137659"
                           y3="4.2605"
                           yFract="0.48199881"
                           z3="7.0505"
                           zFract="0.85207291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29921"
                           xFract="0.03385022"
                           y3="6.01872"
                           yFract="0.68090972"
                           z3="0.19239"
                           zFract="0.02325088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.42127"
                           xFract="0.16079109"
                           y3="7.76944"
                           yFract="0.87897214"
                           z3="1.59925"
                           zFract="0.19327389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08642"
                           xFract="0.00977687"
                           y3="5.82307"
                           yFract="0.65877545"
                           z3="2.75888"
                           zFract="0.33341847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62532"
                           xFract="0.18387567"
                           y3="7.5690"
                           yFract="0.85629597"
                           z3="3.99681"
                           zFract="0.48302582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13679"
                           xFract="0.01547532"
                           y3="5.85752"
                           yFract="0.66267284"
                           z3="5.23594"
                           zFract="0.63277819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2035"
                           xFract="0.13615434"
                           y3="7.45836"
                           yFract="0.84377904"
                           z3="6.62931"
                           zFract="0.8011709"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05757"
                           xFract="0.34590895"
                           y3="0.03652"
                           yFract="0.00413158"
                           z3="8.19675"
                           zFract="0.99060047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5750"
                           xFract="0.51757881"
                           y3="1.42112"
                           yFract="0.16077412"
                           z3="1.35751"
                           zFract="0.16405893"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17876"
                           xFract="0.35961942"
                           y3="0.07575"
                           yFract="0.00856975"
                           z3="2.85341"
                           zFract="0.34484269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64123"
                           xFract="0.52507155"
                           y3="1.56197"
                           yFract="0.17670876"
                           z3="4.33577"
                           zFract="0.52399009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07502"
                           xFract="0.34788311"
                           y3="0.02368"
                           yFract="0.00267897"
                           z3="5.39502"
                           zFract="0.65200346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78827"
                           xFract="0.54170647"
                           y3="1.3379"
                           yFract="0.15135928"
                           z3="6.98172"
                           zFract="0.84376065"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75068"
                           xFract="0.31118988"
                           y3="2.53439"
                           yFract="0.28672056"
                           z3="8.20279"
                           zFract="0.99133042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20438"
                           xFract="0.47564984"
                           y3="4.25768"
                           yFract="0.48167977"
                           z3="0.9924"
                           zFract="0.11993435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15211"
                           xFract="0.35660445"
                           y3="2.95918"
                           yFract="0.3347779"
                           z3="2.67985"
                           zFract="0.32386747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34493"
                           xFract="0.49155054"
                           y3="4.40193"
                           yFract="0.49799906"
                           z3="4.30105"
                           zFract="0.51979408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99236"
                           xFract="0.33853162"
                           y3="2.84006"
                           yFract="0.32130162"
                           z3="5.51818"
                           zFract="0.66688769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.0680"
                           xFract="0.4602209"
                           y3="4.61805"
                           yFract="0.52244915"
                           z3="6.76325"
                           zFract="0.81735793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54855"
                           xFract="0.28832251"
                           y3="6.18953"
                           yFract="0.70023379"
                           z3="0.12825"
                           zFract="0.01549938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48395"
                           xFract="0.50727815"
                           y3="7.39312"
                           yFract="0.83639831"
                           z3="1.4314"
                           zFract="0.17298875"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86948"
                           xFract="0.32462996"
                           y3="5.73834"
                           yFract="0.64918977"
                           z3="2.52463"
                           zFract="0.30510869"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31992"
                           xFract="0.48872111"
                           y3="7.28257"
                           yFract="0.82389157"
                           z3="4.16194"
                           zFract="0.50298224"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63699"
                           xFract="0.2983279"
                           y3="5.99376"
                           yFract="0.67808594"
                           z3="5.48512"
                           zFract="0.6628923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3018"
                           xFract="0.48667116"
                           y3="7.16262"
                           yFract="0.81032139"
                           z3="6.99839"
                           zFract="0.84577527"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10276"
                           xFract="0.69041733"
                           y3="8.71121"
                           yFract="0.98551645"
                           z3="0.05185"
                           zFract="0.00626622"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2805"
                           xFract="0.82365739"
                           y3="1.62121"
                           yFract="0.1834107"
                           z3="1.51915"
                           zFract="0.18359358"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92579"
                           xFract="0.67039636"
                           y3="8.73965"
                           yFract="0.98873392"
                           z3="2.75771"
                           zFract="0.33327707"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12232"
                           xFract="0.80576217"
                           y3="1.56341"
                           yFract="0.17687167"
                           z3="4.29572"
                           zFract="0.51914994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94113"
                           xFract="0.67213181"
                           y3="8.70528"
                           yFract="0.98484558"
                           z3="5.50851"
                           zFract="0.66571905"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31653"
                           xFract="0.82773354"
                           y3="1.33144"
                           yFract="0.15062845"
                           z3="6.94476"
                           zFract="0.83929393"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94335"
                           xFract="0.67238296"
                           y3="3.03232"
                           yFract="0.34305237"
                           z3="8.02732"
                           zFract="0.97012437"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51847"
                           xFract="0.85057941"
                           y3="4.50045"
                           yFract="0.50914483"
                           z3="1.14053"
                           zFract="0.13783628"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80786"
                           xFract="0.65705471"
                           y3="3.1202"
                           yFract="0.35299441"
                           z3="2.80825"
                           zFract="0.33938497"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29405"
                           xFract="0.82519033"
                           y3="4.60074"
                           yFract="0.52049083"
                           z3="4.14271"
                           zFract="0.50065824"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.97757"
                           xFract="0.67625434"
                           y3="3.26878"
                           yFract="0.36980356"
                           z3="5.71848"
                           zFract="0.69109451"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.85866"
                           xFract="0.88906578"
                           y3="4.67255"
                           yFract="0.52861484"
                           z3="7.07802"
                           zFract="0.85539878"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79171"
                           xFract="0.65522763"
                           y3="5.77834"
                           yFract="0.65371505"
                           z3="8.26749"
                           zFract="0.9991496"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44124"
                           xFract="0.84184223"
                           y3="7.20063"
                           yFract="0.81462154"
                           z3="1.54815"
                           zFract="0.18709832"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82451"
                           xFract="0.65893836"
                           y3="5.72023"
                           yFract="0.64714095"
                           z3="2.69157"
                           zFract="0.32528386"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26546"
                           xFract="0.82195589"
                           y3="7.15331"
                           yFract="0.80926813"
                           z3="4.11976"
                           zFract="0.49788467"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70053"
                           xFract="0.64491225"
                           y3="5.73526"
                           yFract="0.64884133"
                           z3="5.51292"
                           zFract="0.66625201"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38524"
                           xFract="0.83550683"
                           y3="7.31417"
                           yFract="0.82746654"
                           z3="6.6797"
                           zFract="0.80726068"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s2s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s16s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14s26;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s17s18s28s30s34;s30s35;s32;s1s3s9;s32s34;s3s5s9s11s22;s34;s5s24s40;s24s42;s9;s20s22s26s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11;s30s36s48;s37s39;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.452">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78403"
                           xFract="0.99375472"
                           y3="0.1488"
                           yFract="0.01683404"
                           z3="0.08844"
                           zFract="0.01068822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5246"
                           xFract="0.17248102"
                           y3="1.48186"
                           yFract="0.16764576"
                           z3="1.52768"
                           zFract="0.18462446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64904"
                           xFract="0.97848303"
                           y3="0.05944"
                           yFract="0.00672456"
                           z3="2.97063"
                           zFract="0.35900905"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51366"
                           xFract="0.17124335"
                           y3="1.56016"
                           yFract="0.17650399"
                           z3="4.16225"
                           zFract="0.50301971"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75578"
                           xFract="0.99055874"
                           y3="0.01681"
                           yFract="0.00190175"
                           z3="5.27077"
                           zFract="0.63698749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49102"
                           xFract="0.16868205"
                           y3="1.30401"
                           yFract="0.14752524"
                           z3="6.79491"
                           zFract="0.82118413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1600"
                           xFract="0.01810112"
                           y3="2.69168"
                           yFract="0.30451509"
                           z3="0.00296"
                           zFract="0.00035772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46187"
                           xFract="0.16538425"
                           y3="4.10096"
                           yFract="0.46394973"
                           z3="1.40696"
                           zFract="0.1700351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57654"
                           xFract="0.97028096"
                           y3="3.21503"
                           yFract="0.36372271"
                           z3="2.79252"
                           zFract="0.33748396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50233"
                           xFract="0.16996157"
                           y3="4.34545"
                           yFract="0.49160937"
                           z3="4.18993"
                           zFract="0.50636492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78947"
                           xFract="0.99437016"
                           y3="3.15648"
                           yFract="0.35709884"
                           z3="5.42443"
                           zFract="0.65555774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59463"
                           xFract="0.18040365"
                           y3="4.26953"
                           yFract="0.48302039"
                           z3="7.04849"
                           zFract="0.85182999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30089"
                           xFract="0.03404028"
                           y3="6.02972"
                           yFract="0.68215417"
                           z3="0.18308"
                           zFract="0.02212574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40917"
                           xFract="0.15942219"
                           y3="7.77401"
                           yFract="0.87948915"
                           z3="1.61126"
                           zFract="0.19472534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08891"
                           xFract="0.01005856"
                           y3="5.82234"
                           yFract="0.65869286"
                           z3="2.75239"
                           zFract="0.33263413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62989"
                           xFract="0.18439269"
                           y3="7.57403"
                           yFract="0.85686502"
                           z3="3.98291"
                           zFract="0.48134596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12649"
                           xFract="0.01431006"
                           y3="5.87212"
                           yFract="0.66432457"
                           z3="5.24102"
                           zFract="0.63339212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21543"
                           xFract="0.137504"
                           y3="7.44842"
                           yFract="0.84265451"
                           z3="6.64379"
                           zFract="0.80292085"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05227"
                           xFract="0.34530935"
                           y3="0.01677"
                           yFract="0.00189722"
                           z3="8.21314"
                           zFract="0.99258125"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5650"
                           xFract="0.5164475"
                           y3="1.42024"
                           yFract="0.16067457"
                           z3="1.36491"
                           zFract="0.16495324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1859"
                           xFract="0.36042718"
                           y3="0.06857"
                           yFract="0.00775746"
                           z3="2.84286"
                           zFract="0.34356769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64004"
                           xFract="0.52493692"
                           y3="1.56048"
                           yFract="0.17654019"
                           z3="4.34508"
                           zFract="0.52511523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07836"
                           xFract="0.34826097"
                           y3="0.0137"
                           yFract="0.00154991"
                           z3="5.39368"
                           zFract="0.65184151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78949"
                           xFract="0.54184449"
                           y3="1.33235"
                           yFract="0.1507314"
                           z3="6.98849"
                           zFract="0.84457882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74666"
                           xFract="0.31073509"
                           y3="2.52527"
                           yFract="0.2856888"
                           z3="8.20252"
                           zFract="0.99129779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22618"
                           xFract="0.47811612"
                           y3="4.25098"
                           yFract="0.48092179"
                           z3="0.99575"
                           zFract="0.12033921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15225"
                           xFract="0.35662029"
                           y3="2.94903"
                           yFract="0.33362961"
                           z3="2.68206"
                           zFract="0.32413455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34716"
                           xFract="0.49180282"
                           y3="4.39214"
                           yFract="0.4968915"
                           z3="4.30588"
                           zFract="0.5203778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9821"
                           xFract="0.33737088"
                           y3="2.84114"
                           yFract="0.3214238"
                           z3="5.5157"
                           zFract="0.66658798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07461"
                           xFract="0.4609687"
                           y3="4.62161"
                           yFract="0.5228519"
                           z3="6.76448"
                           zFract="0.81750658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55197"
                           xFract="0.28870942"
                           y3="6.18143"
                           yFract="0.69931742"
                           z3="0.13761"
                           zFract="0.01663056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47684"
                           xFract="0.50647378"
                           y3="7.39875"
                           yFract="0.83703525"
                           z3="1.42879"
                           zFract="0.17267332"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87573"
                           xFract="0.32533703"
                           y3="5.73866"
                           yFract="0.64922598"
                           z3="2.51552"
                           zFract="0.30400772"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32275"
                           xFract="0.48904127"
                           y3="7.27139"
                           yFract="0.82262676"
                           z3="4.15083"
                           zFract="0.50163957"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63145"
                           xFract="0.29770115"
                           y3="6.00054"
                           yFract="0.67885298"
                           z3="5.47444"
                           zFract="0.66160159"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29698"
                           xFract="0.48612586"
                           y3="7.18472"
                           yFract="0.81282161"
                           z3="7.00168"
                           zFract="0.84617287"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08706"
                           xFract="0.68864116"
                           y3="8.7064"
                           yFract="0.98497228"
                           z3="0.07995"
                           zFract="0.00966218"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28459"
                           xFract="0.8241201"
                           y3="1.60175"
                           yFract="0.18120915"
                           z3="1.5269"
                           zFract="0.18453019"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93331"
                           xFract="0.67124712"
                           y3="8.74844"
                           yFract="0.98972835"
                           z3="2.7582"
                           zFract="0.33333629"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13886"
                           xFract="0.80763338"
                           y3="1.56194"
                           yFract="0.17670537"
                           z3="4.29956"
                           zFract="0.51961401"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94408"
                           xFract="0.67246555"
                           y3="8.70486"
                           yFract="0.98479806"
                           z3="5.51228"
                           zFract="0.66617466"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30146"
                           xFract="0.82602864"
                           y3="1.32319"
                           yFract="0.14969511"
                           z3="6.95201"
                           zFract="0.84017011"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94491"
                           xFract="0.67255945"
                           y3="3.01886"
                           yFract="0.34152961"
                           z3="8.03516"
                           zFract="0.97107186"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52579"
                           xFract="0.85140753"
                           y3="4.51993"
                           yFract="0.51134864"
                           z3="1.12926"
                           zFract="0.13647427"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8198"
                           xFract="0.65840551"
                           y3="3.12472"
                           yFract="0.35350576"
                           z3="2.8034"
                           zFract="0.33879884"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28153"
                           xFract="0.82377392"
                           y3="4.59809"
                           yFract="0.52019103"
                           z3="4.14608"
                           zFract="0.50106552"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98496"
                           xFract="0.67709038"
                           y3="3.27015"
                           yFract="0.36995855"
                           z3="5.7286"
                           zFract="0.69231755"/>
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                           id="a48"
                           x3="7.86384"
                           xFract="0.8896518"
                           y3="4.64961"
                           yFract="0.52601959"
                           z3="7.0759"
                           zFract="0.85514257"/>
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                           id="a49"
                           x3="5.79821"
                           xFract="0.65596299"
                           y3="5.77554"
                           yFract="0.65339828"
                           z3="8.26641"
                           zFract="0.99901908"/>
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                           id="a50"
                           x3="7.43317"
                           xFract="0.84092925"
                           y3="7.20262"
                           yFract="0.81484667"
                           z3="1.54196"
                           zFract="0.18635024"/>
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                           id="a51"
                           x3="5.82018"
                           xFract="0.6584485"
                           y3="5.73591"
                           yFract="0.64891486"
                           z3="2.68488"
                           zFract="0.32447536"/>
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                           id="a52"
                           x3="7.26941"
                           xFract="0.82240276"
                           y3="7.1490"
                           yFract="0.80878054"
                           z3="4.12196"
                           zFract="0.49815055"/>
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                           id="a53"
                           x3="5.69408"
                           xFract="0.64418255"
                           y3="5.75105"
                           yFract="0.65062768"
                           z3="5.51228"
                           zFract="0.66617466"/>
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                           id="a54"
                           x3="7.38419"
                           xFract="0.83538805"
                           y3="7.31977"
                           yFract="0.82810008"
                           z3="6.68228"
                           zFract="0.80757248"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s2;s2s7;;;s9;;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;s6;;s2s4s20;s21;s4s6s21s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14;s31;s8s10s14s16s26s28s31s32;s33;s10s12s16s17s18s28s30s34;s30s35;s32;s1s3s9;s32s34s37;s3s5s9s11s22;s34;s5s24s40;s24s42;s9;s20s22s26s27s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11;s30s36s48;s37s39;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.453">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78521"
                           xFract="0.99388821"
                           y3="0.14898"
                           yFract="0.0168544"
                           z3="0.07608"
                           zFract="0.00919448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52453"
                           xFract="0.1724731"
                           y3="1.49421"
                           yFract="0.16904294"
                           z3="1.52881"
                           zFract="0.18476102"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64781"
                           xFract="0.97834388"
                           y3="0.07193"
                           yFract="0.00813758"
                           z3="2.9614"
                           zFract="0.35789358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50819"
                           xFract="0.17062452"
                           y3="1.56417"
                           yFract="0.17695765"
                           z3="4.15318"
                           zFract="0.50192357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75719"
                           xFract="0.99071826"
                           y3="0.02474"
                           yFract="0.00279889"
                           z3="5.26253"
                           zFract="0.63599167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48356"
                           xFract="0.16783808"
                           y3="1.29996"
                           yFract="0.14706705"
                           z3="6.78038"
                           zFract="0.81942814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15459"
                           xFract="0.01748907"
                           y3="2.70004"
                           yFract="0.30546088"
                           z3="8.27034"
                           zFract="0.99949403"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47033"
                           xFract="0.16634135"
                           y3="4.10157"
                           yFract="0.46401874"
                           z3="1.40515"
                           zFract="0.16981636"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57107"
                           xFract="0.96966213"
                           y3="3.22285"
                           yFract="0.36460741"
                           z3="2.79392"
                           zFract="0.33765315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49414"
                           xFract="0.16903502"
                           y3="4.32992"
                           yFract="0.48985243"
                           z3="4.18969"
                           zFract="0.50633591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80068"
                           xFract="0.99563837"
                           y3="3.1516"
                           yFract="0.35654675"
                           z3="5.4225"
                           zFract="0.65532449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58542"
                           xFract="0.17936171"
                           y3="4.27942"
                           yFract="0.48413926"
                           z3="7.04585"
                           zFract="0.85151094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30153"
                           xFract="0.03411269"
                           y3="6.04146"
                           yFract="0.68348234"
                           z3="0.17373"
                           zFract="0.02099576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39736"
                           xFract="0.15808611"
                           y3="7.7779"
                           yFract="0.87992924"
                           z3="1.62249"
                           zFract="0.19608251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0924"
                           xFract="0.0104534"
                           y3="5.82164"
                           yFract="0.65861367"
                           z3="2.74578"
                           zFract="0.33183529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63355"
                           xFract="0.18480675"
                           y3="7.57821"
                           yFract="0.85733791"
                           z3="3.96934"
                           zFract="0.47970599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11607"
                           xFract="0.01313123"
                           y3="5.8872"
                           yFract="0.6660306"
                           z3="5.24721"
                           zFract="0.6341402"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22798"
                           xFract="0.13892381"
                           y3="7.43949"
                           yFract="0.84164424"
                           z3="6.65976"
                           zFract="0.80485087"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04631"
                           xFract="0.34463509"
                           y3="8.83587"
                           yFract="0.99961948"
                           z3="8.22987"
                           zFract="0.99460311"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55537"
                           xFract="0.51535803"
                           y3="1.4199"
                           yFract="0.1606361"
                           z3="1.37184"
                           zFract="0.16579075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19321"
                           xFract="0.36125417"
                           y3="0.06265"
                           yFract="0.00708772"
                           z3="2.83193"
                           zFract="0.34224677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63882"
                           xFract="0.5247989"
                           y3="1.55916"
                           yFract="0.17639086"
                           z3="4.35361"
                           zFract="0.52614611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08175"
                           xFract="0.34864448"
                           y3="0.00409"
                           yFract="0.00046271"
                           z3="5.3938"
                           zFract="0.65185602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78873"
                           xFract="0.54175851"
                           y3="1.32692"
                           yFract="0.15011709"
                           z3="6.99444"
                           zFract="0.8452979"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74527"
                           xFract="0.31057783"
                           y3="2.51753"
                           yFract="0.28481316"
                           z3="8.20221"
                           zFract="0.99126032"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24799"
                           xFract="0.48058353"
                           y3="4.24468"
                           yFract="0.48020906"
                           z3="0.99946"
                           zFract="0.12078757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15227"
                           xFract="0.35662255"
                           y3="2.93836"
                           yFract="0.33242249"
                           z3="2.68541"
                           zFract="0.32453941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34826"
                           xFract="0.49192727"
                           y3="4.38239"
                           yFract="0.49578846"
                           z3="4.30911"
                           zFract="0.52076816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97181"
                           xFract="0.33620675"
                           y3="2.84192"
                           yFract="0.32151204"
                           z3="5.51405"
                           zFract="0.66638857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.0813"
                           xFract="0.46172556"
                           y3="4.62433"
                           yFract="0.52315962"
                           z3="6.76745"
                           zFract="0.81786551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55745"
                           xFract="0.28932939"
                           y3="6.17302"
                           yFract="0.69836598"
                           z3="0.14647"
                           zFract="0.01770131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46923"
                           xFract="0.50561285"
                           y3="7.40374"
                           yFract="0.83759978"
                           z3="1.42558"
                           zFract="0.17228538"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88232"
                           xFract="0.32608257"
                           y3="5.73941"
                           yFract="0.64931083"
                           z3="2.50754"
                           zFract="0.30304332"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32634"
                           xFract="0.48944742"
                           y3="7.25929"
                           yFract="0.82125786"
                           z3="4.13921"
                           zFract="0.50023526"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62696"
                           xFract="0.29719319"
                           y3="6.00711"
                           yFract="0.67959626"
                           z3="5.46374"
                           zFract="0.66030846"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29255"
                           xFract="0.48562469"
                           y3="7.20761"
                           yFract="0.8154112"
                           z3="7.00434"
                           zFract="0.84649434"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07113"
                           xFract="0.68683897"
                           y3="8.70066"
                           yFract="0.98432291"
                           z3="0.10857"
                           zFract="0.01312099"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28848"
                           xFract="0.82456018"
                           y3="1.58213"
                           yFract="0.1789895"
                           z3="1.5341"
                           zFract="0.18540033"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94093"
                           xFract="0.67210918"
                           y3="8.75763"
                           yFract="0.99076803"
                           z3="2.75945"
                           zFract="0.33348735"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15597"
                           xFract="0.80956906"
                           y3="1.56122"
                           yFract="0.17662391"
                           z3="4.30278"
                           zFract="0.52000316"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94615"
                           xFract="0.67269973"
                           y3="8.70377"
                           yFract="0.98467475"
                           z3="5.51564"
                           zFract="0.66658073"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28716"
                           xFract="0.82441085"
                           y3="1.31597"
                           yFract="0.14887829"
                           z3="6.95806"
                           zFract="0.84090127"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9471"
                           xFract="0.67280721"
                           y3="3.00658"
                           yFract="0.34014035"
                           z3="8.04497"
                           zFract="0.97225742"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53229"
                           xFract="0.85214289"
                           y3="4.53895"
                           yFract="0.51350041"
                           z3="1.11889"
                           zFract="0.13522103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83179"
                           xFract="0.65976196"
                           y3="3.12937"
                           yFract="0.35403183"
                           z3="2.79785"
                           zFract="0.3381281"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2688"
                           xFract="0.82233375"
                           y3="4.5951"
                           yFract="0.51985277"
                           z3="4.14973"
                           zFract="0.50150663"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99262"
                           xFract="0.67795697"
                           y3="3.27097"
                           yFract="0.37005132"
                           z3="5.73831"
                           zFract="0.69349103"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.86758"
                           xFract="0.89007491"
                           y3="4.62634"
                           yFract="0.52338701"
                           z3="7.07265"
                           zFract="0.8547498"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80539"
                           xFract="0.65677527"
                           y3="5.77317"
                           yFract="0.65313016"
                           z3="8.26495"
                           zFract="0.99884263"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42481"
                           xFract="0.83998347"
                           y3="7.20508"
                           yFract="0.81512498"
                           z3="1.53482"
                           zFract="0.18548735"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81486"
                           xFract="0.65784663"
                           y3="5.75152"
                           yFract="0.65068085"
                           z3="2.67761"
                           zFract="0.32359676"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27312"
                           xFract="0.82282248"
                           y3="7.14499"
                           yFract="0.80832688"
                           z3="4.12399"
                           zFract="0.49839588"/>
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                           id="a53"
                           x3="5.68926"
                           xFract="0.64363726"
                           y3="5.76862"
                           yFract="0.65261541"
                           z3="5.51267"
                           zFract="0.66622179"/>
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                           id="a54"
                           x3="7.38392"
                           xFract="0.8353575"
                           y3="7.32435"
                           yFract="0.82861823"
                           z3="6.68621"
                           zFract="0.80804743"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.454">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.78638"
                           xFract="0.99402058"
                           y3="0.14805"
                           yFract="0.01674919"
                           z3="0.06392"
                           zFract="0.00772491"/>
                     <atom elementType="Cu"
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                           xFract="0.17236336"
                           y3="1.50539"
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                           z3="1.53151"
                           zFract="0.18508732"/>
                     <atom elementType="Cu"
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                           x3="8.64613"
                           xFract="0.97815382"
                           y3="0.08504"
                           yFract="0.00962074"
                           z3="2.95088"
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                     <atom elementType="Cu"
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                           y3="1.56808"
                           yFract="0.1774"
                           z3="4.14328"
                           zFract="0.50072713"/>
                     <atom elementType="Cu"
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                           x3="8.75833"
                           xFract="0.99084723"
                           y3="0.03279"
                           yFract="0.0037096"
                           z3="5.25568"
                           zFract="0.63516382"/>
                     <atom elementType="Cu"
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                           x3="1.47496"
                           xFract="0.16686515"
                           y3="1.2952"
                           yFract="0.14652854"
                           z3="6.76446"
                           zFract="0.81750416"/>
                     <atom elementType="Cu"
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                           x3="0.14769"
                           xFract="0.01670846"
                           y3="2.70858"
                           yFract="0.30642702"
                           z3="8.26275"
                           zFract="0.99857675"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47906"
                           xFract="0.16732899"
                           y3="4.10307"
                           yFract="0.46418844"
                           z3="1.40302"
                           zFract="0.16955894"/>
                     <atom elementType="Cu"
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                           x3="8.56631"
                           xFract="0.96912362"
                           y3="3.22893"
                           yFract="0.36529525"
                           z3="2.79579"
                           zFract="0.33787915"/>
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                           id="a10"
                           x3="1.48741"
                           xFract="0.16827364"
                           y3="4.31388"
                           yFract="0.48803779"
                           z3="4.18789"
                           zFract="0.50611838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81142"
                           xFract="0.9968534"
                           y3="3.14504"
                           yFract="0.35580461"
                           z3="5.42148"
                           zFract="0.65520122"/>
                     <atom elementType="Cu"
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                           x3="1.57575"
                           xFract="0.17826772"
                           y3="4.29013"
                           yFract="0.48535091"
                           z3="7.04261"
                           zFract="0.85111938"/>
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                           y3="6.05389"
                           yFract="0.68488857"
                           z3="0.16434"
                           zFract="0.01986095"/>
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                           xFract="0.15678735"
                           y3="7.78106"
                           yFract="0.88028674"
                           z3="1.63272"
                           zFract="0.19731884"/>
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                           xFract="0.0109557"
                           y3="5.82097"
                           yFract="0.65853787"
                           z3="2.73914"
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                           yFract="0.85771464"
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                           y3="7.43174"
                           yFract="0.84076747"
                           z3="6.67703"
                           zFract="0.806938"/>
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                           xFract="0.34386805"
                           y3="8.81564"
                           yFract="0.99733082"
                           z3="8.24688"
                           zFract="0.99665882"/>
                     <atom elementType="Cu"
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                           xFract="0.51431835"
                           y3="1.42014"
                           yFract="0.16066325"
                           z3="1.37825"
                           zFract="0.16656542"/>
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                           xFract="0.36209248"
                           y3="0.05807"
                           yFract="0.00656957"
                           z3="2.82076"
                           zFract="0.34089684"/>
                     <atom elementType="Cu"
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                           x3="4.63763"
                           xFract="0.52466427"
                           y3="1.55804"
                           yFract="0.17626415"
                           z3="4.36133"
                           zFract="0.52707909"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.3490314"
                           y3="8.8341"
                           yFract="0.99941924"
                           z3="5.39532"
                           zFract="0.65203971"/>
                     <atom elementType="Cu"
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                           xFract="0.54144174"
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                           yFract="0.14951296"
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                           y3="2.51119"
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                           z3="8.20168"
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                           xFract="0.4830351"
                           y3="4.23874"
                           yFract="0.47953705"
                           z3="1.0036"
                           zFract="0.1212879"/>
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                           xFract="0.35661576"
                           y3="2.92731"
                           yFract="0.33117238"
                           z3="2.68987"
                           zFract="0.32507841"/>
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                           yFract="0.49469561"
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                           y3="2.8424"
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                           y3="4.62626"
                           yFract="0.52337796"
                           z3="6.77211"
                           zFract="0.81842869"/>
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                           y3="6.1643"
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;;s9;s7;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14;s31;s8s10s14s16s26s31s32;s23s33;s10s12s16s17s18s28s30s34;s19s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s11s22;s34s36;s5s24s40;s24s42;s9;s20s22s26s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s47;s30s36s48;s37s39s44;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.455">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78755"
                           xFract="0.99415294"
                           y3="0.14604"
                           yFract="0.01652179"
                           z3="0.05202"
                           zFract="0.00628676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52159"
                           xFract="0.17214049"
                           y3="1.51532"
                           yFract="0.17143115"
                           z3="1.53575"
                           zFract="0.18559974"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64402"
                           xFract="0.97791511"
                           y3="0.09864"
                           yFract="0.01115934"
                           z3="2.9392"
                           zFract="0.35521065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49606"
                           xFract="0.16925223"
                           y3="1.57182"
                           yFract="0.17782311"
                           z3="4.13257"
                           zFract="0.4994328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75929"
                           xFract="0.99095583"
                           y3="0.04074"
                           yFract="0.004609"
                           z3="5.2503"
                           zFract="0.63451363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46536"
                           xFract="0.16577908"
                           y3="1.28979"
                           yFract="0.1459165"
                           z3="6.74736"
                           zFract="0.81543758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13939"
                           xFract="0.01576947"
                           y3="2.71717"
                           yFract="0.30739883"
                           z3="8.2548"
                           zFract="0.99761597"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48801"
                           xFract="0.16834152"
                           y3="4.10543"
                           yFract="0.46445543"
                           z3="1.40057"
                           zFract="0.16926285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56223"
                           xFract="0.96866205"
                           y3="3.2333"
                           yFract="0.36578964"
                           z3="2.79799"
                           zFract="0.33814502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48218"
                           xFract="0.16768196"
                           y3="4.29766"
                           yFract="0.48620279"
                           z3="4.18452"
                           zFract="0.5057111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82157"
                           xFract="0.99800169"
                           y3="3.13678"
                           yFract="0.35487014"
                           z3="5.42138"
                           zFract="0.65518914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56577"
                           xFract="0.17713866"
                           y3="4.30159"
                           yFract="0.4866474"
                           z3="7.03879"
                           zFract="0.85065772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29955"
                           xFract="0.03388869"
                           y3="6.06691"
                           yFract="0.68636155"
                           z3="0.15491"
                           zFract="0.01872131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37477"
                           xFract="0.15553045"
                           y3="7.78346"
                           yFract="0.88055825"
                           z3="1.64174"
                           zFract="0.19840893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10217"
                           xFract="0.01155869"
                           y3="5.82034"
                           yFract="0.6584666"
                           z3="2.73256"
                           zFract="0.33023762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63792"
                           xFract="0.18530113"
                           y3="7.58403"
                           yFract="0.85799634"
                           z3="3.94388"
                           zFract="0.47662908"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09549"
                           xFract="0.01080297"
                           y3="5.91799"
                           yFract="0.66951393"
                           z3="5.26247"
                           zFract="0.63598441"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25461"
                           xFract="0.14193652"
                           y3="7.42534"
                           yFract="0.84004343"
                           z3="6.69542"
                           zFract="0.80916048"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03181"
                           xFract="0.34299467"
                           y3="8.79557"
                           yFract="0.99506026"
                           z3="8.2641"
                           zFract="0.99873991"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5375"
                           xFract="0.51333637"
                           y3="1.42102"
                           yFract="0.16076281"
                           z3="1.38409"
                           zFract="0.1672712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20804"
                           xFract="0.36293192"
                           y3="0.05484"
                           yFract="0.00620416"
                           z3="2.80949"
                           zFract="0.33953483"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63654"
                           xFract="0.52454096"
                           y3="1.55718"
                           yFract="0.17616686"
                           z3="4.36822"
                           zFract="0.52791177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08858"
                           xFract="0.34941718"
                           y3="8.82528"
                           yFract="0.99842141"
                           z3="5.39811"
                           zFract="0.65237689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78104"
                           xFract="0.54088853"
                           y3="1.31627"
                           yFract="0.14891223"
                           z3="7.00395"
                           zFract="0.84644721"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75014"
                           xFract="0.31112879"
                           y3="2.50629"
                           yFract="0.28354155"
                           z3="8.20077"
                           zFract="0.9910863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29108"
                           xFract="0.48545838"
                           y3="4.23312"
                           yFract="0.47890125"
                           z3="1.0082"
                           zFract="0.12184383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15211"
                           xFract="0.35660445"
                           y3="2.91599"
                           yFract="0.32989173"
                           z3="2.69542"
                           zFract="0.32574915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34748"
                           xFract="0.49183903"
                           y3="4.36325"
                           yFract="0.49362312"
                           z3="4.31092"
                           zFract="0.5209869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9513"
                           xFract="0.33388642"
                           y3="2.84261"
                           yFract="0.3215901"
                           z3="5.51346"
                           zFract="0.66631727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.09449"
                           xFract="0.46321777"
                           y3="4.62743"
                           yFract="0.52351032"
                           z3="6.77836"
                           zFract="0.81918402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57446"
                           xFract="0.29125376"
                           y3="6.15531"
                           yFract="0.69636242"
                           z3="0.16252"
                           zFract="0.019641"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45284"
                           xFract="0.50375861"
                           y3="7.41137"
                           yFract="0.83846297"
                           z3="1.41763"
                           zFract="0.1713246"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89642"
                           xFract="0.32767773"
                           y3="5.74199"
                           yFract="0.64960271"
                           z3="2.49547"
                           zFract="0.30158462"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33554"
                           xFract="0.49048823"
                           y3="7.23285"
                           yFract="0.81826665"
                           z3="4.11453"
                           zFract="0.49725261"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6213"
                           xFract="0.29655286"
                           y3="6.01911"
                           yFract="0.68095384"
                           z3="5.44227"
                           zFract="0.65771375"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28515"
                           xFract="0.48478751"
                           y3="7.25487"
                           yFract="0.82075782"
                           z3="7.00769"
                           zFract="0.8468992"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03898"
                           xFract="0.68320177"
                           y3="8.68687"
                           yFract="0.98276282"
                           z3="0.16641"
                           zFract="0.02011112"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29584"
                           xFract="0.82539284"
                           y3="1.54313"
                           yFract="0.17457735"
                           z3="1.54657"
                           zFract="0.18690737"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95604"
                           xFract="0.67381861"
                           y3="8.77678"
                           yFract="0.99293451"
                           z3="2.76453"
                           zFract="0.33410129"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19107"
                           xFract="0.81354"
                           y3="1.56233"
                           yFract="0.17674949"
                           z3="4.30734"
                           zFract="0.52055425"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9475"
                           xFract="0.67285246"
                           y3="8.69955"
                           yFract="0.98419733"
                           z3="5.52074"
                           zFract="0.66719708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26111"
                           xFract="0.82146376"
                           y3="1.30434"
                           yFract="0.14756257"
                           z3="6.96665"
                           zFract="0.8419394"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95351"
                           xFract="0.67353238"
                           y3="2.98563"
                           yFract="0.33777024"
                           z3="8.07047"
                           zFract="0.97533917"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54291"
                           xFract="0.85334435"
                           y3="4.57519"
                           yFract="0.51760031"
                           z3="1.10138"
                           zFract="0.13310489"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85574"
                           xFract="0.66247147"
                           y3="3.13875"
                           yFract="0.35509301"
                           z3="2.78472"
                           zFract="0.3365413"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24308"
                           xFract="0.81942399"
                           y3="4.58859"
                           yFract="0.51911628"
                           z3="4.15795"
                           zFract="0.50250004"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00857"
                           xFract="0.67976143"
                           y3="3.27092"
                           yFract="0.37004566"
                           z3="5.75647"
                           zFract="0.69568571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.87067"
                           xFract="0.89042449"
                           y3="4.57942"
                           yFract="0.51807886"
                           z3="7.0628"
                           zFract="0.8535594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82139"
                           xFract="0.65858539"
                           y3="5.77013"
                           yFract="0.65278624"
                           z3="8.26049"
                           zFract="0.99830363"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4078"
                           xFract="0.83805909"
                           y3="7.21125"
                           yFract="0.815823"
                           z3="1.5180"
                           zFract="0.1834546"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80154"
                           xFract="0.65633972"
                           y3="5.78197"
                           yFract="0.65412572"
                           z3="2.66158"
                           zFract="0.32165949"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27971"
                           xFract="0.82356802"
                           y3="7.13831"
                           yFract="0.80757115"
                           z3="4.12714"
                           zFract="0.49877657"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6843"
                           xFract="0.64307612"
                           y3="5.80847"
                           yFract="0.65712372"
                           z3="5.51652"
                           zFract="0.66668708"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38581"
                           xFract="0.83557132"
                           y3="7.33061"
                           yFract="0.82932643"
                           z3="6.69828"
                           zFract="0.80950612"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;;s9;s7;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14;s31;s8s10s14s16s26s31s32;s23s33;s10s12s16s17s18s28s30s34;s19s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s11s22;s34s36;s5s24s40;s24s42;s9;s20s22s26s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43s47;s30s36s48;s37s39s44;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.456">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78877"
                           xFract="0.99429096"
                           y3="0.14297"
                           yFract="0.01617448"
                           z3="0.04043"
                           zFract="0.00488608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51855"
                           xFract="0.17179657"
                           y3="1.52397"
                           yFract="0.17240975"
                           z3="1.54142"
                           zFract="0.18628498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64151"
                           xFract="0.97763115"
                           y3="0.11259"
                           yFract="0.01273753"
                           z3="2.92655"
                           zFract="0.35368186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48956"
                           xFract="0.16851687"
                           y3="1.57535"
                           yFract="0.17822247"
                           z3="4.12108"
                           zFract="0.4980442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76014"
                           xFract="0.991052"
                           y3="0.04835"
                           yFract="0.00546993"
                           z3="5.24647"
                           zFract="0.63405077"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45492"
                           xFract="0.16459798"
                           y3="1.28385"
                           yFract="0.14524449"
                           z3="6.72929"
                           zFract="0.81325377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12982"
                           xFract="0.01468679"
                           y3="2.72566"
                           yFract="0.30835932"
                           z3="8.24659"
                           zFract="0.99662377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4971"
                           xFract="0.16936989"
                           y3="4.10857"
                           yFract="0.46481066"
                           z3="1.39778"
                           zFract="0.16892567"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55878"
                           xFract="0.96827174"
                           y3="3.2360"
                           yFract="0.36609509"
                           z3="2.80039"
                           zFract="0.33843507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47845"
                           xFract="0.16725998"
                           y3="4.28156"
                           yFract="0.48438137"
                           z3="4.17961"
                           zFract="0.50511771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83104"
                           xFract="0.99907305"
                           y3="3.12679"
                           yFract="0.35373995"
                           z3="5.42225"
                           zFract="0.65529428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55561"
                           xFract="0.17598924"
                           y3="4.31376"
                           yFract="0.48802422"
                           z3="7.03441"
                           zFract="0.85012838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29694"
                           xFract="0.03359341"
                           y3="6.08043"
                           yFract="0.68789109"
                           z3="0.14547"
                           zFract="0.01758046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36406"
                           xFract="0.15431881"
                           y3="7.78506"
                           yFract="0.88073926"
                           z3="1.64935"
                           zFract="0.19932862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10832"
                           xFract="0.01225446"
                           y3="5.81974"
                           yFract="0.65839872"
                           z3="2.72612"
                           zFract="0.32945933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63857"
                           xFract="0.18537467"
                           y3="7.58571"
                           yFract="0.8581864"
                           z3="3.93232"
                           zFract="0.47523202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08565"
                           xFract="0.00968975"
                           y3="5.93329"
                           yFract="0.67124485"
                           z3="5.27132"
                           zFract="0.63705396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26859"
                           xFract="0.1435181"
                           y3="7.42041"
                           yFract="0.83948569"
                           z3="6.71472"
                           zFract="0.81149294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02301"
                           xFract="0.34199911"
                           y3="8.77595"
                           yFract="0.99284061"
                           z3="0.00693"
                           zFract="0.00083751"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52942"
                           xFract="0.51242226"
                           y3="1.42257"
                           yFract="0.16093816"
                           z3="1.38931"
                           zFract="0.16790205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21537"
                           xFract="0.36376118"
                           y3="0.05297"
                           yFract="0.0059926"
                           z3="2.79829"
                           zFract="0.33818128"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63561"
                           xFract="0.52443574"
                           y3="1.55662"
                           yFract="0.1761035"
                           z3="4.37426"
                           zFract="0.52864172"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09197"
                           xFract="0.34980069"
                           y3="8.81686"
                           yFract="0.99746884"
                           z3="5.40205"
                           zFract="0.65285305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77408"
                           xFract="0.54010113"
                           y3="1.31099"
                           yFract="0.1483149"
                           z3="7.00758"
                           zFract="0.8468859"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75615"
                           xFract="0.31180871"
                           y3="2.50278"
                           yFract="0.28314446"
                           z3="8.19934"
                           zFract="0.99091348"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31208"
                           xFract="0.48783415"
                           y3="4.22781"
                           yFract="0.47830052"
                           z3="1.01334"
                           zFract="0.12246501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1520"
                           xFract="0.35659201"
                           y3="2.9045"
                           yFract="0.32859184"
                           z3="2.70204"
                           zFract="0.32654919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34589"
                           xFract="0.49165915"
                           y3="4.35405"
                           yFract="0.4925823"
                           z3="4.30969"
                           zFract="0.52083825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94118"
                           xFract="0.33274152"
                           y3="2.84254"
                           yFract="0.32158218"
                           z3="5.51462"
                           zFract="0.66645746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10081"
                           xFract="0.46393276"
                           y3="4.62787"
                           yFract="0.5235601"
                           z3="6.78609"
                           zFract="0.82011821"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58584"
                           xFract="0.2925412"
                           y3="6.14603"
                           yFract="0.69531255"
                           z3="0.16962"
                           zFract="0.02049906"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44423"
                           xFract="0.50278455"
                           y3="7.41376"
                           yFract="0.83873336"
                           z3="1.41308"
                           zFract="0.17077472"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90389"
                           xFract="0.32852283"
                           y3="5.7437"
                           yFract="0.64979616"
                           z3="2.49159"
                           zFract="0.30111571"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34099"
                           xFract="0.4911048"
                           y3="7.21887"
                           yFract="0.81668507"
                           z3="4.10152"
                           zFract="0.49568032"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62022"
                           xFract="0.29643068"
                           y3="6.02429"
                           yFract="0.68153986"
                           z3="5.43153"
                           zFract="0.65641579"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28233"
                           xFract="0.48446848"
                           y3="7.27878"
                           yFract="0.8234628"
                           z3="7.00836"
                           zFract="0.84698017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02297"
                           xFract="0.68139053"
                           y3="8.67917"
                           yFract="0.9818917"
                           z3="0.19503"
                           zFract="0.02356993"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29936"
                           xFract="0.82579106"
                           y3="1.52417"
                           yFract="0.17243237"
                           z3="1.55161"
                           zFract="0.18751647"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96329"
                           xFract="0.67463881"
                           y3="8.7865"
                           yFract="0.99403415"
                           z3="2.7685"
                           zFract="0.33458107"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20866"
                           xFract="0.81552999"
                           y3="1.5643"
                           yFract="0.17697236"
                           z3="4.30869"
                           zFract="0.5207174"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94677"
                           xFract="0.67276987"
                           y3="8.69645"
                           yFract="0.98384662"
                           z3="5.52231"
                           zFract="0.66738681"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24939"
                           xFract="0.82013785"
                           y3="1.29981"
                           yFract="0.14705008"
                           z3="6.9693"
                           zFract="0.84225966"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95779"
                           xFract="0.67401659"
                           y3="2.97694"
                           yFract="0.33678712"
                           z3="8.08607"
                           zFract="0.97722448"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54709"
                           xFract="0.85381725"
                           y3="4.59219"
                           yFract="0.51952355"
                           z3="1.09449"
                           zFract="0.13227222"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8676"
                           xFract="0.66381321"
                           y3="3.14332"
                           yFract="0.35561002"
                           z3="2.77719"
                           zFract="0.33563128"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23028"
                           xFract="0.8179759"
                           y3="4.58533"
                           yFract="0.51874747"
                           z3="4.1625"
                           zFract="0.50304992"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01671"
                           xFract="0.68068232"
                           y3="3.27008"
                           yFract="0.36995063"
                           z3="5.76496"
                           zFract="0.69671175"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.86999"
                           xFract="0.89034756"
                           y3="4.55611"
                           yFract="0.51544175"
                           z3="7.05621"
                           zFract="0.85276298"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82998"
                           xFract="0.65955719"
                           y3="5.76965"
                           yFract="0.65273194"
                           z3="8.25731"
                           zFract="0.99791932"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39944"
                           xFract="0.83711331"
                           y3="7.21486"
                           yFract="0.81623141"
                           z3="1.50852"
                           zFract="0.18230892"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79369"
                           xFract="0.65545163"
                           y3="5.79652"
                           yFract="0.65577179"
                           z3="2.65297"
                           zFract="0.32061894"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28254"
                           xFract="0.82388818"
                           y3="7.13583"
                           yFract="0.80729059"
                           z3="4.12807"
                           zFract="0.49888896"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68397"
                           xFract="0.64303879"
                           y3="5.83033"
                           yFract="0.65959679"
                           z3="5.51995"
                           zFract="0.6671016"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38796"
                           xFract="0.83581455"
                           y3="7.33238"
                           yFract="0.82952668"
                           z3="6.70645"
                           zFract="0.81049349"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;;s9;s7;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s31s32;s23s33;s10s12s16s17s18s28s30s34;s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s11s22;s34s36;s5s24s40;s24s42;s9;s20s22s26s28s38s40;s9s11s45;s22s24s28s30s40s42s43s46;s11s43s47;s30s36s48;s37s39s44;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.457">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79006"
                           xFract="0.9944369"
                           y3="0.1389"
                           yFract="0.01571403"
                           z3="0.02919"
                           zFract="0.00352769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5144"
                           xFract="0.17132707"
                           y3="1.53134"
                           yFract="0.17324353"
                           z3="1.54836"
                           zFract="0.18712369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63865"
                           xFract="0.97730759"
                           y3="0.12673"
                           yFract="0.01433722"
                           z3="2.91311"
                           zFract="0.3520576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48289"
                           xFract="0.16776228"
                           y3="1.57859"
                           yFract="0.17858901"
                           z3="4.10887"
                           zFract="0.49656858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76095"
                           xFract="0.99114363"
                           y3="0.0554"
                           yFract="0.00626751"
                           z3="5.24417"
                           zFract="0.63377281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4438"
                           xFract="0.16333995"
                           y3="1.27748"
                           yFract="0.14452384"
                           z3="6.71052"
                           zFract="0.81098536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11915"
                           xFract="0.01347968"
                           y3="2.73389"
                           yFract="0.30929039"
                           z3="8.23824"
                           zFract="0.99561465"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50628"
                           xFract="0.17040844"
                           y3="4.11244"
                           yFract="0.46524849"
                           z3="1.39464"
                           zFract="0.1685462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55594"
                           xFract="0.96795044"
                           y3="3.23706"
                           yFract="0.36621501"
                           z3="2.80285"
                           zFract="0.33873237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47622"
                           xFract="0.16700769"
                           y3="4.26587"
                           yFract="0.48260633"
                           z3="4.1732"
                           zFract="0.50434305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00051"
                           xFract="0.0000577"
                           y3="3.11509"
                           yFract="0.3524163"
                           z3="5.4241"
                           zFract="0.65551786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54539"
                           xFract="0.17483303"
                           y3="4.32657"
                           yFract="0.48947344"
                           z3="7.02951"
                           zFract="0.84953621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29327"
                           xFract="0.03317822"
                           y3="6.09431"
                           yFract="0.68946137"
                           z3="0.13604"
                           zFract="0.01644082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35378"
                           xFract="0.15315581"
                           y3="7.7858"
                           yFract="0.88082298"
                           z3="1.65537"
                           zFract="0.20005616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1152"
                           xFract="0.0130328"
                           y3="5.81918"
                           yFract="0.65833536"
                           z3="2.7199"
                           zFract="0.32870762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63821"
                           xFract="0.18533394"
                           y3="7.58661"
                           yFract="0.85828822"
                           z3="3.92176"
                           zFract="0.47395581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07634"
                           xFract="0.0086365"
                           y3="5.94828"
                           yFract="0.6729407"
                           z3="5.28088"
                           zFract="0.63820931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28299"
                           xFract="0.1451472"
                           y3="7.41706"
                           yFract="0.83910669"
                           z3="6.7347"
                           zFract="0.81390758"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0130"
                           xFract="0.34086666"
                           y3="8.75706"
                           yFract="0.99070355"
                           z3="0.02438"
                           zFract="0.00294639"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52202"
                           xFract="0.51158508"
                           y3="1.42483"
                           yFract="0.16119384"
                           z3="1.39383"
                           zFract="0.16844831"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22251"
                           xFract="0.36456894"
                           y3="0.05244"
                           yFract="0.00593264"
                           z3="2.78734"
                           zFract="0.33685794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63489"
                           xFract="0.52435429"
                           y3="1.5564"
                           yFract="0.17607862"
                           z3="4.37946"
                           zFract="0.52927015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09531"
                           xFract="0.35017855"
                           y3="8.80886"
                           yFract="0.99656379"
                           z3="5.40699"
                           zFract="0.65345007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76508"
                           xFract="0.53908294"
                           y3="1.30574"
                           yFract="0.14772095"
                           z3="7.01052"
                           zFract="0.84724121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76429"
                           xFract="0.3127296"
                           y3="2.50063"
                           yFract="0.28290123"
                           z3="8.19729"
                           zFract="0.99066573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33254"
                           xFract="0.49014883"
                           y3="4.22281"
                           yFract="0.47773486"
                           z3="1.01908"
                           zFract="0.12315871"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1519"
                           xFract="0.35658069"
                           y3="2.89298"
                           yFract="0.32728856"
                           z3="2.70966"
                           zFract="0.32747009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3437"
                           xFract="0.49141139"
                           y3="4.34525"
                           yFract="0.49158674"
                           z3="4.30721"
                           zFract="0.52053854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93122"
                           xFract="0.33161473"
                           y3="2.84222"
                           yFract="0.32154598"
                           z3="5.51678"
                           zFract="0.6667185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10689"
                           xFract="0.4646206"
                           y3="4.62762"
                           yFract="0.52353182"
                           z3="6.79518"
                           zFract="0.82121676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.59897"
                           xFract="0.29402663"
                           y3="6.13647"
                           yFract="0.69423101"
                           z3="0.17603"
                           zFract="0.02127372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43545"
                           xFract="0.50179125"
                           y3="7.41504"
                           yFract="0.83887817"
                           z3="1.4083"
                           zFract="0.17019705"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91161"
                           xFract="0.32939621"
                           y3="5.74561"
                           yFract="0.65001224"
                           z3="2.48927"
                           zFract="0.30083533"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34685"
                           xFract="0.49176775"
                           y3="7.20463"
                           yFract="0.81507407"
                           z3="4.08812"
                           zFract="0.49406089"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62032"
                           xFract="0.29644199"
                           y3="6.02879"
                           yFract="0.68204896"
                           z3="5.42082"
                           zFract="0.65512146"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2802"
                           xFract="0.48422751"
                           y3="7.30258"
                           yFract="0.82615534"
                           z3="7.00835"
                           zFract="0.84697896"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00716"
                           xFract="0.67960191"
                           y3="8.67121"
                           yFract="0.98099117"
                           z3="0.22302"
                           zFract="0.0269526"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30279"
                           xFract="0.8261791"
                           y3="1.50587"
                           yFract="0.17036206"
                           z3="1.55568"
                           zFract="0.18800834"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97018"
                           xFract="0.67541829"
                           y3="8.79614"
                           yFract="0.99512475"
                           z3="2.77352"
                           zFract="0.33518775"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22598"
                           xFract="0.81748943"
                           y3="1.56728"
                           yFract="0.17730949"
                           z3="4.30944"
                           zFract="0.52080804"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94511"
                           xFract="0.67258207"
                           y3="8.6927"
                           yFract="0.98342237"
                           z3="5.52316"
                           zFract="0.66748954"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23856"
                           xFract="0.81891264"
                           y3="1.29603"
                           yFract="0.14662244"
                           z3="6.97092"
                           zFract="0.84245544"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96279"
                           xFract="0.67458225"
                           y3="2.96937"
                           yFract="0.33593071"
                           z3="8.10342"
                           zFract="0.97932127"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55059"
                           xFract="0.85421321"
                           y3="4.60829"
                           yFract="0.52134498"
                           z3="1.08898"
                           zFract="0.13160632"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87929"
                           xFract="0.66513573"
                           y3="3.14771"
                           yFract="0.35610667"
                           z3="2.76905"
                           zFract="0.33464754"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.21767"
                           xFract="0.81654931"
                           y3="4.58221"
                           yFract="0.5183945"
                           z3="4.16734"
                           zFract="0.50363485"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02484"
                           xFract="0.68160209"
                           y3="3.26869"
                           yFract="0.36979338"
                           z3="5.7731"
                           zFract="0.6976955"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.86781"
                           xFract="0.89010093"
                           y3="4.53316"
                           yFract="0.51284537"
                           z3="7.04857"
                           zFract="0.85183966"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83879"
                           xFract="0.66055388"
                           y3="5.76997"
                           yFract="0.65276814"
                           z3="8.25339"
                           zFract="0.99744557"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39138"
                           xFract="0.83620146"
                           y3="7.21873"
                           yFract="0.81666923"
                           z3="1.49851"
                           zFract="0.18109918"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78519"
                           xFract="0.65449001"
                           y3="5.81041"
                           yFract="0.6573432"
                           z3="2.64404"
                           zFract="0.31953973"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28502"
                           xFract="0.82416875"
                           y3="7.13405"
                           yFract="0.80708921"
                           z3="4.12843"
                           zFract="0.49893247"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68491"
                           xFract="0.64314513"
                           y3="5.85318"
                           yFract="0.66218185"
                           z3="5.52435"
                           zFract="0.66763335"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39088"
                           xFract="0.8361449"
                           y3="7.33335"
                           yFract="0.82963642"
                           z3="6.71604"
                           zFract="0.81165247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s36;s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s39s44;s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.458">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79143"
                           xFract="0.9945919"
                           y3="0.13387"
                           yFract="0.01514498"
                           z3="0.01835"
                           zFract="0.00221765"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50913"
                           xFract="0.17073087"
                           y3="1.53748"
                           yFract="0.17393816"
                           z3="1.55636"
                           zFract="0.18809052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63552"
                           xFract="0.97695349"
                           y3="0.14088"
                           yFract="0.01593803"
                           z3="2.89912"
                           zFract="0.35036687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47611"
                           xFract="0.16699525"
                           y3="1.58148"
                           yFract="0.17891597"
                           z3="4.09599"
                           zFract="0.495012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76174"
                           xFract="0.99123301"
                           y3="0.06168"
                           yFract="0.00697798"
                           z3="5.24339"
                           zFract="0.63367854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43217"
                           xFract="0.16202423"
                           y3="1.2708"
                           yFract="0.14376812"
                           z3="6.6913"
                           zFract="0.80866257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10754"
                           xFract="0.01216621"
                           y3="2.74171"
                           yFract="0.31017508"
                           z3="8.22988"
                           zFract="0.99460432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51546"
                           xFract="0.17144699"
                           y3="4.11694"
                           yFract="0.46575758"
                           z3="1.39114"
                           zFract="0.16812321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55366"
                           xFract="0.9676925"
                           y3="3.23657"
                           yFract="0.36615958"
                           z3="2.80525"
                           zFract="0.33902241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47547"
                           xFract="0.16692284"
                           y3="4.25085"
                           yFract="0.48090708"
                           z3="4.16534"
                           zFract="0.50339314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0084"
                           xFract="0.00095031"
                           y3="3.10174"
                           yFract="0.35090599"
                           z3="5.42692"
                           zFract="0.65585866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53524"
                           xFract="0.17368474"
                           y3="4.33997"
                           yFract="0.49098941"
                           z3="7.02411"
                           zFract="0.8488836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28859"
                           xFract="0.03264876"
                           y3="6.10843"
                           yFract="0.69105879"
                           z3="0.12666"
                           zFract="0.01530722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34398"
                           xFract="0.15204712"
                           y3="7.78567"
                           yFract="0.88080827"
                           z3="1.65963"
                           zFract="0.20057099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12275"
                           xFract="0.01388695"
                           y3="5.81867"
                           yFract="0.65827767"
                           z3="2.71399"
                           zFract="0.32799338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63684"
                           xFract="0.18517895"
                           y3="7.58681"
                           yFract="0.85831085"
                           z3="3.91235"
                           zFract="0.47281859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0677"
                           xFract="0.00765904"
                           y3="5.96277"
                           yFract="0.67457998"
                           z3="5.29107"
                           zFract="0.6394408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29781"
                           xFract="0.14682382"
                           y3="7.41535"
                           yFract="0.83891324"
                           z3="6.75514"
                           zFract="0.81637781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00169"
                           xFract="0.33958714"
                           y3="8.73917"
                           yFract="0.98867962"
                           z3="0.04184"
                           zFract="0.00505648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51538"
                           xFract="0.51083389"
                           y3="1.42783"
                           yFract="0.16153324"
                           z3="1.39761"
                           zFract="0.16890513"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22934"
                           xFract="0.36534163"
                           y3="0.05321"
                           yFract="0.00601975"
                           z3="2.77686"
                           zFract="0.3355914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63442"
                           xFract="0.52430112"
                           y3="1.55655"
                           yFract="0.17609559"
                           z3="4.38381"
                           zFract="0.52979586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09856"
                           xFract="0.35054623"
                           y3="8.80126"
                           yFract="0.99570398"
                           z3="5.41275"
                           zFract="0.65414618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75413"
                           xFract="0.53784415"
                           y3="1.30051"
                           yFract="0.14712927"
                           z3="7.01284"
                           zFract="0.84752159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77433"
                           xFract="0.31386545"
                           y3="2.49976"
                           yFract="0.2828028"
                           z3="8.19452"
                           zFract="0.99033097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3523"
                           xFract="0.49238432"
                           y3="4.21815"
                           yFract="0.47720767"
                           z3="1.02547"
                           zFract="0.12393096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15184"
                           xFract="0.3565739"
                           y3="2.88152"
                           yFract="0.32599207"
                           z3="2.71821"
                           zFract="0.32850338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34108"
                           xFract="0.49111498"
                           y3="4.33693"
                           yFract="0.49064548"
                           z3="4.30362"
                           zFract="0.52010467"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92147"
                           xFract="0.33051169"
                           y3="2.84166"
                           yFract="0.32148263"
                           z3="5.51997"
                           zFract="0.66710402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11269"
                           xFract="0.46527677"
                           y3="4.62672"
                           yFract="0.52343"
                           z3="6.80548"
                           zFract="0.82246155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61369"
                           xFract="0.29569193"
                           y3="6.12663"
                           yFract="0.69311779"
                           z3="0.18171"
                           zFract="0.02196017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42658"
                           xFract="0.50078777"
                           y3="7.41507"
                           yFract="0.83888156"
                           z3="1.4034"
                           zFract="0.16960487"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91953"
                           xFract="0.33029221"
                           y3="5.74765"
                           yFract="0.65024303"
                           z3="2.48859"
                           zFract="0.30075315"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3530"
                           xFract="0.49246352"
                           y3="7.19034"
                           yFract="0.81345741"
                           z3="4.07437"
                           zFract="0.49239916"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62159"
                           xFract="0.29658567"
                           y3="6.03254"
                           yFract="0.6824732"
                           z3="5.41016"
                           zFract="0.65383317"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27883"
                           xFract="0.48407252"
                           y3="7.32607"
                           yFract="0.82881281"
                           z3="7.00766"
                           zFract="0.84689557"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99164"
                           xFract="0.67784611"
                           y3="8.66321"
                           yFract="0.98008611"
                           z3="0.25001"
                           zFract="0.03021442"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30612"
                           xFract="0.82655583"
                           y3="1.48849"
                           yFract="0.16839582"
                           z3="1.55864"
                           zFract="0.18836606"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97656"
                           xFract="0.67614007"
                           y3="8.80559"
                           yFract="0.99619384"
                           z3="2.77966"
                           zFract="0.33592979"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24283"
                           xFract="0.81939571"
                           y3="1.57131"
                           yFract="0.17776541"
                           z3="4.30959"
                           zFract="0.52082617"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94255"
                           xFract="0.67229246"
                           y3="8.68832"
                           yFract="0.98292686"
                           z3="5.52323"
                           zFract="0.667498"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22862"
                           xFract="0.8177881"
                           y3="1.29293"
                           yFract="0.14627173"
                           z3="6.97158"
                           zFract="0.8425352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96852"
                           xFract="0.67523049"
                           y3="2.96282"
                           yFract="0.3351897"
                           z3="8.12239"
                           zFract="0.98161385"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55345"
                           xFract="0.85453676"
                           y3="4.6234"
                           yFract="0.5230544"
                           z3="1.08494"
                           zFract="0.13111807"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89079"
                           xFract="0.66643674"
                           y3="3.15184"
                           yFract="0.3565739"
                           z3="2.7603"
                           zFract="0.33359008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.20536"
                           xFract="0.81515665"
                           y3="4.57936"
                           yFract="0.51807207"
                           z3="4.17243"
                           zFract="0.50424999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03283"
                           xFract="0.68250601"
                           y3="3.26674"
                           yFract="0.36957277"
                           z3="5.78091"
                           zFract="0.69863936"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.86409"
                           xFract="0.88968008"
                           y3="4.5108"
                           yFract="0.51031574"
                           z3="7.03991"
                           zFract="0.85079308"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8477"
                           xFract="0.66156189"
                           y3="5.77118"
                           yFract="0.65290503"
                           z3="8.24865"
                           zFract="0.99687273"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38378"
                           xFract="0.83534166"
                           y3="7.22281"
                           yFract="0.81713081"
                           z3="1.48809"
                           zFract="0.17983989"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77617"
                           xFract="0.65346956"
                           y3="5.82351"
                           yFract="0.65882522"
                           z3="2.63487"
                           zFract="0.31843151"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28716"
                           xFract="0.82441085"
                           y3="7.13303"
                           yFract="0.80697382"
                           z3="4.12812"
                           zFract="0.498895"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6870"
                           xFract="0.64338158"
                           y3="5.87674"
                           yFract="0.66484724"
                           z3="5.52973"
                           zFract="0.66828354"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39454"
                           xFract="0.83655896"
                           y3="7.33361"
                           yFract="0.82966583"
                           z3="6.72704"
                           zFract="0.81298185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s7s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s36;s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s39s44;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.459">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79287"
                           xFract="0.99475481"
                           y3="0.12797"
                           yFract="0.0144775"
                           z3="0.00794"
                           zFract="0.00095957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50275"
                           xFract="0.17000909"
                           y3="1.54244"
                           yFract="0.17449929"
                           z3="1.5652"
                           zFract="0.18915886"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63224"
                           xFract="0.97658242"
                           y3="0.15482"
                           yFract="0.01751509"
                           z3="2.88482"
                           zFract="0.34863867"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4693"
                           xFract="0.16622482"
                           y3="1.58396"
                           yFract="0.17919653"
                           z3="4.08254"
                           zFract="0.49338653"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76251"
                           xFract="0.99132012"
                           y3="0.06697"
                           yFract="0.00757645"
                           z3="5.24404"
                           zFract="0.6337571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42024"
                           xFract="0.16067457"
                           y3="1.26398"
                           yFract="0.14299656"
                           z3="6.67191"
                           zFract="0.80631923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0952"
                           xFract="0.01077016"
                           y3="2.74895"
                           yFract="0.31099416"
                           z3="8.22162"
                           zFract="0.99360608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52459"
                           xFract="0.17247989"
                           y3="4.12199"
                           yFract="0.4663289"
                           z3="1.38728"
                           zFract="0.16765672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55191"
                           xFract="0.96749452"
                           y3="3.23458"
                           yFract="0.36593444"
                           z3="2.80749"
                           zFract="0.33929312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47616"
                           xFract="0.16700091"
                           y3="4.23672"
                           yFract="0.47930853"
                           z3="4.15611"
                           zFract="0.50227767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01545"
                           xFract="0.00174789"
                           y3="3.08679"
                           yFract="0.34921467"
                           z3="5.43068"
                           zFract="0.65631307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52525"
                           xFract="0.17255455"
                           y3="4.35391"
                           yFract="0.49256647"
                           z3="7.01827"
                           zFract="0.84817782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28296"
                           xFract="0.03201183"
                           y3="6.12261"
                           yFract="0.692663"
                           z3="0.1174"
                           zFract="0.01418812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33468"
                           xFract="0.15099499"
                           y3="7.78464"
                           yFract="0.88069175"
                           z3="1.66202"
                           zFract="0.20085983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13086"
                           xFract="0.01480445"
                           y3="5.81818"
                           yFract="0.65822223"
                           z3="2.70845"
                           zFract="0.32732386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6345"
                           xFract="0.18491422"
                           y3="7.58636"
                           yFract="0.85825994"
                           z3="3.90422"
                           zFract="0.47183605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0599"
                           xFract="0.00677661"
                           y3="5.97662"
                           yFract="0.67614686"
                           z3="5.30182"
                           zFract="0.64073997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31311"
                           xFract="0.14855474"
                           y3="7.41533"
                           yFract="0.83891098"
                           z3="6.77578"
                           zFract="0.81887222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98898"
                           xFract="0.33814923"
                           y3="8.72255"
                           yFract="0.98679936"
                           z3="0.05922"
                           zFract="0.0071569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50958"
                           xFract="0.51017772"
                           y3="1.4316"
                           yFract="0.16195974"
                           z3="1.40058"
                           zFract="0.16926406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23574"
                           xFract="0.36606568"
                           y3="0.0552"
                           yFract="0.00624489"
                           z3="2.76701"
                           zFract="0.334401"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63422"
                           xFract="0.52427849"
                           y3="1.5571"
                           yFract="0.17615781"
                           z3="4.38734"
                           zFract="0.53022247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1017"
                           xFract="0.35090147"
                           y3="8.79409"
                           yFract="0.99489283"
                           z3="5.41916"
                           zFract="0.65492084"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74136"
                           xFract="0.53639945"
                           y3="1.29534"
                           yFract="0.14654438"
                           z3="7.0146"
                           zFract="0.84773429"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78602"
                           xFract="0.31518796"
                           y3="2.50008"
                           yFract="0.282839"
                           z3="8.19101"
                           zFract="0.98990677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37123"
                           xFract="0.49452591"
                           y3="4.21385"
                           yFract="0.4767212"
                           z3="1.03257"
                           zFract="0.12478901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15181"
                           xFract="0.35657051"
                           y3="2.87024"
                           yFract="0.32471594"
                           z3="2.72762"
                           zFract="0.32964061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33816"
                           xFract="0.49078464"
                           y3="4.32921"
                           yFract="0.48977211"
                           z3="4.2991"
                           zFract="0.51955842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91198"
                           xFract="0.32943807"
                           y3="2.84085"
                           yFract="0.32139099"
                           z3="5.52419"
                           zFract="0.66761402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11817"
                           xFract="0.46589673"
                           y3="4.62521"
                           yFract="0.52325917"
                           z3="6.81682"
                           zFract="0.82383202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62983"
                           xFract="0.29751788"
                           y3="6.1165"
                           yFract="0.69197176"
                           z3="0.18657"
                           zFract="0.02254751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41765"
                           xFract="0.4997775"
                           y3="7.41373"
                           yFract="0.83872996"
                           z3="1.39854"
                           zFract="0.16901752"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92762"
                           xFract="0.33120745"
                           y3="5.74977"
                           yFract="0.65048287"
                           z3="2.48961"
                           zFract="0.30087642"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35931"
                           xFract="0.49317738"
                           y3="7.17619"
                           yFract="0.81185659"
                           z3="4.06035"
                           zFract="0.4907048"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62399"
                           xFract="0.29685719"
                           y3="6.03548"
                           yFract="0.68280581"
                           z3="5.39962"
                           zFract="0.65255938"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27829"
                           xFract="0.48401142"
                           y3="7.34906"
                           yFract="0.83141372"
                           z3="7.00632"
                           zFract="0.84673363"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97651"
                           xFract="0.67613442"
                           y3="8.6554"
                           yFract="0.97920255"
                           z3="0.27566"
                           zFract="0.03331429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3093"
                           xFract="0.82691559"
                           y3="1.47228"
                           yFract="0.16656195"
                           z3="1.5603"
                           zFract="0.18856668"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98233"
                           xFract="0.67679285"
                           y3="8.81473"
                           yFract="0.99722787"
                           z3="2.78698"
                           zFract="0.33681443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25899"
                           xFract="0.82122392"
                           y3="1.5764"
                           yFract="0.17834126"
                           z3="4.30916"
                           zFract="0.5207742"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93915"
                           xFract="0.67190781"
                           y3="8.68335"
                           yFract="0.98236459"
                           z3="5.52251"
                           zFract="0.66741098"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21955"
                           xFract="0.816762"
                           y3="1.29044"
                           yFract="0.14599003"
                           z3="6.97135"
                           zFract="0.84250741"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97499"
                           xFract="0.67596246"
                           y3="2.9572"
                           yFract="0.3345539"
                           z3="8.1428"
                           zFract="0.98408046"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55575"
                           xFract="0.85479697"
                           y3="4.63745"
                           yFract="0.52464391"
                           z3="1.08241"
                           zFract="0.13081232"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90206"
                           xFract="0.66771174"
                           y3="3.15565"
                           yFract="0.35700494"
                           z3="2.75099"
                           zFract="0.33246494"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.19345"
                           xFract="0.81380925"
                           y3="4.5769"
                           yFract="0.51779377"
                           z3="4.17774"
                           zFract="0.50489172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04057"
                           xFract="0.68338165"
                           y3="3.26423"
                           yFract="0.36928881"
                           z3="5.78845"
                           zFract="0.69955059"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.85882"
                           xFract="0.88908388"
                           y3="4.48925"
                           yFract="0.50787775"
                           z3="7.03032"
                           zFract="0.8496341"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85659"
                           xFract="0.66256763"
                           y3="5.77331"
                           yFract="0.653146"
                           z3="8.24305"
                           zFract="0.99619595"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3768"
                           xFract="0.834552"
                           y3="7.22702"
                           yFract="0.81760709"
                           z3="1.47742"
                           zFract="0.17855039"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76677"
                           xFract="0.65240612"
                           y3="5.83565"
                           yFract="0.66019865"
                           z3="2.62548"
                           zFract="0.3172967"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28894"
                           xFract="0.82461222"
                           y3="7.13283"
                           yFract="0.80695119"
                           z3="4.12705"
                           zFract="0.49876569"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69013"
                           xFract="0.64373568"
                           y3="5.90074"
                           yFract="0.66756241"
                           z3="5.53606"
                           zFract="0.66904854"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39887"
                           xFract="0.83704882"
                           y3="7.33325"
                           yFract="0.8296251"
                           z3="6.7394"
                           zFract="0.81447559"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s36;s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s39s44;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.460">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7944"
                           xFract="0.9949279"
                           y3="0.12127"
                           yFract="0.01371952"
                           z3="8.27254"
                           zFract="0.9997599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49532"
                           xFract="0.16916851"
                           y3="1.54631"
                           yFract="0.17493711"
                           z3="1.5746"
                           zFract="0.19029487"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62892"
                           xFract="0.97620682"
                           y3="0.16834"
                           yFract="0.01904464"
                           z3="2.87052"
                           zFract="0.34691048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46252"
                           xFract="0.16545779"
                           y3="1.58598"
                           yFract="0.17942506"
                           z3="4.06863"
                           zFract="0.49170547"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76324"
                           xFract="0.9914027"
                           y3="0.07108"
                           yFract="0.00804142"
                           z3="5.24603"
                           zFract="0.63399759"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40817"
                           xFract="0.15930906"
                           y3="1.25714"
                           yFract="0.14222274"
                           z3="6.65264"
                           zFract="0.8039904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08231"
                           xFract="0.00931189"
                           y3="2.75548"
                           yFract="0.31173291"
                           z3="8.21362"
                           zFract="0.99263926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53359"
                           xFract="0.17349808"
                           y3="4.12747"
                           yFract="0.46694886"
                           z3="1.38304"
                           zFract="0.1671443"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55066"
                           xFract="0.96735311"
                           y3="3.2312"
                           yFract="0.36555206"
                           z3="2.80945"
                           zFract="0.33952999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47823"
                           xFract="0.16723509"
                           y3="4.22365"
                           yFract="0.47782989"
                           z3="4.14561"
                           zFract="0.50100872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02169"
                           xFract="0.00245383"
                           y3="3.07035"
                           yFract="0.34735478"
                           z3="5.43534"
                           zFract="0.65687624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51552"
                           xFract="0.17145378"
                           y3="4.36831"
                           yFract="0.49419557"
                           z3="7.01201"
                           zFract="0.84742128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27645"
                           xFract="0.03127534"
                           y3="6.13669"
                           yFract="0.6942559"
                           z3="0.1083"
                           zFract="0.01308836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32593"
                           xFract="0.15000509"
                           y3="7.7827"
                           yFract="0.88047227"
                           z3="1.66247"
                           zFract="0.20091421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13946"
                           xFract="0.01577739"
                           y3="5.81773"
                           yFract="0.65817132"
                           z3="2.70335"
                           zFract="0.32670751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63124"
                           xFract="0.18454541"
                           y3="7.58534"
                           yFract="0.85814454"
                           z3="3.89746"
                           zFract="0.47101909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05307"
                           xFract="0.00600391"
                           y3="5.98969"
                           yFract="0.6776255"
                           z3="5.31306"
                           zFract="0.64209836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3289"
                           xFract="0.15034109"
                           y3="7.41701"
                           yFract="0.83910104"
                           z3="6.79638"
                           zFract="0.82136178"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97483"
                           xFract="0.33654841"
                           y3="8.70742"
                           yFract="0.98508768"
                           z3="0.07644"
                           zFract="0.00923799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5047"
                           xFract="0.50962564"
                           y3="1.43617"
                           yFract="0.16247676"
                           z3="1.40268"
                           zFract="0.16951785"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24159"
                           xFract="0.3667275"
                           y3="0.05834"
                           yFract="0.00660012"
                           z3="2.75799"
                           zFract="0.33331091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63432"
                           xFract="0.5242898"
                           y3="1.55806"
                           yFract="0.17626641"
                           z3="4.39006"
                           zFract="0.53055119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10468"
                           xFract="0.3512386"
                           y3="8.78735"
                           yFract="0.99413032"
                           z3="5.42603"
                           zFract="0.6557511"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72692"
                           xFract="0.53476583"
                           y3="1.29025"
                           yFract="0.14596854"
                           z3="7.01588"
                           zFract="0.84788898"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79906"
                           xFract="0.3166632"
                           y3="2.50152"
                           yFract="0.28300191"
                           z3="8.18674"
                           zFract="0.98939073"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38917"
                           xFract="0.4965555"
                           y3="4.20996"
                           yFract="0.47628112"
                           z3="1.04042"
                           zFract="0.12573771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15184"
                           xFract="0.3565739"
                           y3="2.85922"
                           yFract="0.32346922"
                           z3="2.73779"
                           zFract="0.33086968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33511"
                           xFract="0.49043958"
                           y3="4.32217"
                           yFract="0.48897566"
                           z3="4.29379"
                           zFract="0.51891669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90281"
                           xFract="0.32840065"
                           y3="2.83981"
                           yFract="0.32127333"
                           z3="5.52943"
                           zFract="0.66824729"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12332"
                           xFract="0.46647936"
                           y3="4.62312"
                           yFract="0.52302273"
                           z3="6.82905"
                           zFract="0.82531005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64718"
                           xFract="0.29948072"
                           y3="6.10609"
                           yFract="0.69079406"
                           z3="0.19058"
                           zFract="0.02303213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40873"
                           xFract="0.49876836"
                           y3="7.41092"
                           yFract="0.83841206"
                           z3="1.39383"
                           zFract="0.16844831"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93582"
                           xFract="0.33213513"
                           y3="5.75189"
                           yFract="0.65072271"
                           z3="2.49237"
                           zFract="0.30120998"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36564"
                           xFract="0.4938935"
                           y3="7.16242"
                           yFract="0.81029877"
                           z3="4.04612"
                           zFract="0.48898507"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6275"
                           xFract="0.29725428"
                           y3="6.03756"
                           yFract="0.68304113"
                           z3="5.38924"
                           zFract="0.65130493"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27861"
                           xFract="0.48404763"
                           y3="7.37138"
                           yFract="0.83393883"
                           z3="7.00437"
                           zFract="0.84649797"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96185"
                           xFract="0.6744759"
                           y3="8.64804"
                           yFract="0.9783699"
                           z3="0.29961"
                           zFract="0.03620872"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3123"
                           xFract="0.82725499"
                           y3="1.45747"
                           yFract="0.16488647"
                           z3="1.5605"
                           zFract="0.18859085"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98737"
                           xFract="0.67736303"
                           y3="8.82346"
                           yFract="0.99821551"
                           z3="2.79552"
                           zFract="0.33784651"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27427"
                           xFract="0.82295258"
                           y3="1.58256"
                           yFract="0.17903815"
                           z3="4.30817"
                           zFract="0.52065455"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93498"
                           xFract="0.67143605"
                           y3="8.67781"
                           yFract="0.98173784"
                           z3="5.52098"
                           zFract="0.66722608"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21133"
                           xFract="0.81583205"
                           y3="1.28848"
                           yFract="0.1457683"
                           z3="6.97028"
                           zFract="0.84237809"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9822"
                           xFract="0.67677814"
                           y3="2.95236"
                           yFract="0.33400634"
                           z3="8.16445"
                           zFract="0.98669692"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55754"
                           xFract="0.85499947"
                           y3="4.65034"
                           yFract="0.52610218"
                           z3="1.0814"
                           zFract="0.13069025"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91307"
                           xFract="0.66895733"
                           y3="3.15907"
                           yFract="0.35739185"
                           z3="2.74115"
                           zFract="0.33127575"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.18204"
                           xFract="0.81251842"
                           y3="4.5749"
                           yFract="0.5175675"
                           z3="4.18326"
                           zFract="0.50555883"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0479"
                           xFract="0.68421091"
                           y3="3.26112"
                           yFract="0.36893697"
                           z3="5.79574"
                           zFract="0.7004316"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.85198"
                           xFract="0.88831006"
                           y3="4.46874"
                           yFract="0.50555741"
                           z3="7.01988"
                           zFract="0.84837239"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86534"
                           xFract="0.66355754"
                           y3="5.7764"
                           yFract="0.65349558"
                           z3="8.23653"
                           zFract="0.99540799"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37058"
                           xFract="0.83384832"
                           y3="7.23128"
                           yFract="0.81808903"
                           z3="1.46665"
                           zFract="0.17724881"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.75715"
                           xFract="0.65131779"
                           y3="5.84668"
                           yFract="0.66144649"
                           z3="2.61594"
                           zFract="0.31614376"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29037"
                           xFract="0.824774"
                           y3="7.1335"
                           yFract="0.80702699"
                           z3="4.12515"
                           zFract="0.49853607"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69417"
                           xFract="0.64419273"
                           y3="5.92491"
                           yFract="0.67029681"
                           z3="5.54335"
                           zFract="0.66992956"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4038"
                           xFract="0.83760656"
                           y3="7.33238"
                           yFract="0.82952668"
                           z3="6.75308"
                           zFract="0.81612886"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s5s9s22;s34s36;s1s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s39s44;s26s28s32s34s44s46s50;s39s41s46s50s51;s28s30s34s36s46s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.461">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79599"
                           xFract="0.99510778"
                           y3="0.11387"
                           yFract="0.01288234"
                           z3="8.26312"
                           zFract="0.99862147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48689"
                           xFract="0.16821481"
                           y3="1.5492"
                           yFract="0.17526407"
                           z3="1.58428"
                           zFract="0.19146473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6257"
                           xFract="0.97584253"
                           y3="0.18119"
                           yFract="0.02049838"
                           z3="2.85647"
                           zFract="0.3452125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45584"
                           xFract="0.16470206"
                           y3="1.58749"
                           yFract="0.17959589"
                           z3="4.05438"
                           zFract="0.48998331"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76389"
                           xFract="0.99147624"
                           y3="0.07385"
                           yFract="0.0083548"
                           z3="5.24921"
                           zFract="0.63438191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39617"
                           xFract="0.15795148"
                           y3="1.25043"
                           yFract="0.14146362"
                           z3="6.63377"
                           zFract="0.80170991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06907"
                           xFract="0.00781403"
                           y3="2.76116"
                           yFract="0.3123755"
                           z3="8.20599"
                           zFract="0.99171715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54241"
                           xFract="0.1744959"
                           y3="4.13329"
                           yFract="0.46760729"
                           z3="1.37842"
                           zFract="0.16658596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54988"
                           xFract="0.96726487"
                           y3="3.22653"
                           yFract="0.36502373"
                           z3="2.81106"
                           zFract="0.33972457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4816"
                           xFract="0.16761634"
                           y3="4.21177"
                           yFract="0.47648589"
                           z3="4.13397"
                           zFract="0.49960199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02716"
                           xFract="0.00307266"
                           y3="3.05257"
                           yFract="0.34534329"
                           z3="5.44083"
                           zFract="0.65753973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5061"
                           xFract="0.17038808"
                           y3="4.38313"
                           yFract="0.49587218"
                           z3="7.00537"
                           zFract="0.84661882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26912"
                           xFract="0.03044608"
                           y3="6.15049"
                           yFract="0.69581712"
                           z3="0.09944"
                           zFract="0.01201761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31774"
                           xFract="0.14907854"
                           y3="7.77984"
                           yFract="0.88014871"
                           z3="1.66095"
                           zFract="0.20073051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14846"
                           xFract="0.01679557"
                           y3="5.81731"
                           yFract="0.65812381"
                           z3="2.69875"
                           zFract="0.32615159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6271"
                           xFract="0.18407705"
                           y3="7.58383"
                           yFract="0.85797371"
                           z3="3.89216"
                           zFract="0.47037857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04731"
                           xFract="0.00535227"
                           y3="6.00189"
                           yFract="0.67900571"
                           z3="5.32474"
                           zFract="0.64350992"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34525"
                           xFract="0.1521908"
                           y3="7.42035"
                           yFract="0.8394789"
                           z3="6.81667"
                           zFract="0.82381389"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95922"
                           xFract="0.33478242"
                           y3="8.69402"
                           yFract="0.98357171"
                           z3="0.09342"
                           zFract="0.01129007"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5008"
                           xFract="0.50918442"
                           y3="1.44153"
                           yFract="0.16308315"
                           z3="1.40388"
                           zFract="0.16966288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24677"
                           xFract="0.36731352"
                           y3="0.06252"
                           yFract="0.00707301"
                           z3="2.74995"
                           zFract="0.33233925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63475"
                           xFract="0.52433845"
                           y3="1.55945"
                           yFract="0.17642367"
                           z3="4.39202"
                           zFract="0.53078806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10748"
                           xFract="0.35155537"
                           y3="8.78106"
                           yFract="0.99341872"
                           z3="5.43315"
                           zFract="0.65661158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71099"
                           xFract="0.53296363"
                           y3="1.28527"
                           yFract="0.14540514"
                           z3="7.01673"
                           zFract="0.84799171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81319"
                           xFract="0.31826176"
                           y3="2.50399"
                           yFract="0.28328135"
                           z3="8.18174"
                           zFract="0.98878647"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40599"
                           xFract="0.49845838"
                           y3="4.20654"
                           yFract="0.47589421"
                           z3="1.04905"
                           zFract="0.12678067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15193"
                           xFract="0.35658409"
                           y3="2.84854"
                           yFract="0.32226097"
                           z3="2.74861"
                           zFract="0.33217731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33205"
                           xFract="0.4900934"
                           y3="4.3159"
                           yFract="0.48826632"
                           z3="4.28788"
                           zFract="0.51820245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89402"
                           xFract="0.32740622"
                           y3="2.83855"
                           yFract="0.32113079"
                           z3="5.53567"
                           zFract="0.66900141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12814"
                           xFract="0.46702466"
                           y3="4.62049"
                           yFract="0.52272519"
                           z3="6.84199"
                           zFract="0.82687388"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66555"
                           xFract="0.30155895"
                           y3="6.09537"
                           yFract="0.68958129"
                           z3="0.19367"
                           zFract="0.02340557"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39982"
                           xFract="0.49776035"
                           y3="7.40655"
                           yFract="0.83791768"
                           z3="1.3894"
                           zFract="0.16791293"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94404"
                           xFract="0.33306508"
                           y3="5.75397"
                           yFract="0.65095803"
                           z3="2.49687"
                           zFract="0.30175382"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37185"
                           xFract="0.49459605"
                           y3="7.14922"
                           yFract="0.80880542"
                           z3="4.03179"
                           zFract="0.48725325"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63206"
                           xFract="0.29777016"
                           y3="6.03876"
                           yFract="0.68317688"
                           z3="5.37908"
                           zFract="0.65007706"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27983"
                           xFract="0.48418565"
                           y3="7.39287"
                           yFract="0.83637003"
                           z3="7.0019"
                           zFract="0.84619946"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94774"
                           xFract="0.67287961"
                           y3="8.64137"
                           yFract="0.97761531"
                           z3="0.32154"
                           zFract="0.03885902"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31502"
                           xFract="0.82756271"
                           y3="1.4443"
                           yFract="0.16339652"
                           z3="1.55904"
                           zFract="0.1884144"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99157"
                           xFract="0.67783819"
                           y3="8.83169"
                           yFract="0.99914659"
                           z3="2.80531"
                           zFract="0.33902966"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28848"
                           xFract="0.82456018"
                           y3="1.58974"
                           yFract="0.17985044"
                           z3="4.30663"
                           zFract="0.52046844"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9301"
                           xFract="0.67088396"
                           y3="8.67176"
                           yFract="0.98105339"
                           z3="5.51866"
                           zFract="0.6669457"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2039"
                           xFract="0.81499148"
                           y3="1.28699"
                           yFract="0.14559973"
                           z3="6.96846"
                           zFract="0.84215814"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99015"
                           xFract="0.67767754"
                           y3="2.94819"
                           yFract="0.33353458"
                           z3="8.18711"
                           zFract="0.98943545"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5589"
                           xFract="0.85515333"
                           y3="4.66199"
                           yFract="0.52742017"
                           z3="1.08193"
                           zFract="0.13075431"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9238"
                           xFract="0.67017123"
                           y3="3.16204"
                           yFract="0.35772785"
                           z3="2.73083"
                           zFract="0.33002854"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.17123"
                           xFract="0.81129546"
                           y3="4.57347"
                           yFract="0.51740572"
                           z3="4.18893"
                           zFract="0.50624406"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0547"
                           xFract="0.68498021"
                           y3="3.25742"
                           yFract="0.36851838"
                           z3="5.80282"
                           zFract="0.70128724"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.84358"
                           xFract="0.88735975"
                           y3="4.44951"
                           yFract="0.50338188"
                           z3="7.00867"
                           zFract="0.84701763"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87385"
                           xFract="0.66452029"
                           y3="5.78047"
                           yFract="0.65395602"
                           z3="8.22908"
                           zFract="0.99450764"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36527"
                           xFract="0.83324759"
                           y3="7.23553"
                           yFract="0.81856985"
                           z3="1.45595"
                           zFract="0.17595568"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74749"
                           xFract="0.65022493"
                           y3="5.85646"
                           yFract="0.66255292"
                           z3="2.60626"
                           zFract="0.31497391"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29147"
                           xFract="0.82489845"
                           y3="7.13505"
                           yFract="0.80720234"
                           z3="4.12234"
                           zFract="0.49819647"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69899"
                           xFract="0.64473803"
                           y3="5.94902"
                           yFract="0.67302442"
                           z3="5.55156"
                           zFract="0.67092176"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40925"
                           xFract="0.83822313"
                           y3="7.33113"
                           yFract="0.82938526"
                           z3="6.76798"
                           zFract="0.81792956"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s5s9s22;s34s36;s1s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s39s44;s26s28s32s34s44s46s50;s39s41s46s50s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.462">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79763"
                           xFract="0.99529331"
                           y3="0.10589"
                           yFract="0.01197955"
                           z3="8.25423"
                           zFract="0.99754709"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47757"
                           xFract="0.16716042"
                           y3="1.55123"
                           yFract="0.17549372"
                           z3="1.59396"
                           zFract="0.19263458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62274"
                           xFract="0.97550766"
                           y3="0.19314"
                           yFract="0.02185031"
                           z3="2.84298"
                           zFract="0.34358219"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44932"
                           xFract="0.16396444"
                           y3="1.58844"
                           yFract="0.17970336"
                           z3="4.03996"
                           zFract="0.48824062"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76438"
                           xFract="0.99153168"
                           y3="0.0751"
                           yFract="0.00849621"
                           z3="5.25343"
                           zFract="0.6348919"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38443"
                           xFract="0.15662331"
                           y3="1.24397"
                           yFract="0.14073279"
                           z3="6.61557"
                           zFract="0.79951038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05568"
                           xFract="0.00629919"
                           y3="2.76589"
                           yFract="0.31291062"
                           z3="8.19886"
                           zFract="0.99085547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55099"
                           xFract="0.17546657"
                           y3="4.13934"
                           yFract="0.46829174"
                           z3="1.37343"
                           zFract="0.16598291"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54955"
                           xFract="0.96722753"
                           y3="3.22067"
                           yFract="0.36436078"
                           z3="2.81224"
                           zFract="0.33986717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48615"
                           xFract="0.16813109"
                           y3="4.20118"
                           yFract="0.47528782"
                           z3="4.1213"
                           zFract="0.49807079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03195"
                           xFract="0.00361457"
                           y3="3.03362"
                           yFract="0.34319944"
                           z3="5.44708"
                           zFract="0.65829506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49704"
                           xFract="0.1693631"
                           y3="4.39831"
                           yFract="0.49758953"
                           z3="6.99839"
                           zFract="0.84577527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26105"
                           xFract="0.0295331"
                           y3="6.1638"
                           yFract="0.69732291"
                           z3="0.09087"
                           zFract="0.0109819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31014"
                           xFract="0.14821873"
                           y3="7.77604"
                           yFract="0.87971881"
                           z3="1.6575"
                           zFract="0.20031357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15776"
                           xFract="0.0178477"
                           y3="5.81692"
                           yFract="0.65807969"
                           z3="2.6947"
                           zFract="0.32566213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62214"
                           xFract="0.18351591"
                           y3="7.58191"
                           yFract="0.8577565"
                           z3="3.88834"
                           zFract="0.46991691"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04273"
                           xFract="0.00483413"
                           y3="6.01314"
                           yFract="0.68027844"
                           z3="5.33679"
                           zFract="0.6449662"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3622"
                           xFract="0.15410839"
                           y3="7.42532"
                           yFract="0.84004116"
                           z3="6.8364"
                           zFract="0.82619832"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9422"
                           xFract="0.33285692"
                           y3="8.68252"
                           yFract="0.98227069"
                           z3="0.11004"
                           zFract="0.01329865"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49794"
                           xFract="0.50886086"
                           y3="1.4477"
                           yFract="0.16378117"
                           z3="1.40414"
                           zFract="0.1696943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25117"
                           xFract="0.3678113"
                           y3="0.06763"
                           yFract="0.00765112"
                           z3="2.74305"
                           zFract="0.33150537"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6355"
                           xFract="0.5244233"
                           y3="1.5613"
                           yFract="0.17663296"
                           z3="4.39324"
                           zFract="0.5309355"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11005"
                           xFract="0.35184612"
                           y3="8.77525"
                           yFract="0.99276142"
                           z3="5.44033"
                           zFract="0.6574793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69376"
                           xFract="0.53101437"
                           y3="1.28045"
                           yFract="0.14485985"
                           z3="7.01722"
                           zFract="0.84805092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82812"
                           xFract="0.31995082"
                           y3="2.50742"
                           yFract="0.28366939"
                           z3="8.17605"
                           zFract="0.98809881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42155"
                           xFract="0.50021871"
                           y3="4.20366"
                           yFract="0.47556838"
                           z3="1.05847"
                           zFract="0.1279191"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15208"
                           xFract="0.35660106"
                           y3="2.83827"
                           yFract="0.32109911"
                           z3="2.75998"
                           zFract="0.33355141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32912"
                           xFract="0.48976192"
                           y3="4.31047"
                           yFract="0.48765201"
                           z3="4.28151"
                           zFract="0.51743262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88564"
                           xFract="0.32645817"
                           y3="2.8371"
                           yFract="0.32096674"
                           z3="5.54286"
                           zFract="0.66987034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13265"
                           xFract="0.46753488"
                           y3="4.61733"
                           yFract="0.52236769"
                           z3="6.85549"
                           zFract="0.8285054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68474"
                           xFract="0.30372996"
                           y3="6.08434"
                           yFract="0.68833344"
                           z3="0.1958"
                           zFract="0.02366298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39093"
                           xFract="0.49675461"
                           y3="7.40057"
                           yFract="0.83724115"
                           z3="1.38535"
                           zFract="0.16742347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95223"
                           xFract="0.33399163"
                           y3="5.75592"
                           yFract="0.65117863"
                           z3="2.50311"
                           zFract="0.30250794"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37782"
                           xFract="0.49527145"
                           y3="7.1368"
                           yFract="0.80740032"
                           z3="4.01748"
                           zFract="0.48552384"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63762"
                           xFract="0.29839918"
                           y3="6.03907"
                           yFract="0.68321195"
                           z3="5.36921"
                           zFract="0.64888425"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28196"
                           xFract="0.48442662"
                           y3="7.4134"
                           yFract="0.83869263"
                           z3="6.9990"
                           zFract="0.84584899"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93422"
                           xFract="0.67135007"
                           y3="8.6356"
                           yFract="0.97696254"
                           z3="0.34118"
                           zFract="0.04123257"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31738"
                           xFract="0.8278297"
                           y3="1.43297"
                           yFract="0.16211474"
                           z3="1.55575"
                           zFract="0.1880168"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99486"
                           xFract="0.67821039"
                           y3="0.00012"
                           yFract="0.00001358"
                           z3="2.81635"
                           zFract="0.34036388"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30148"
                           xFract="0.8260309"
                           y3="1.59789"
                           yFract="0.18077246"
                           z3="4.30457"
                           zFract="0.52021948"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92462"
                           xFract="0.670264"
                           y3="8.66524"
                           yFract="0.98031577"
                           z3="5.51556"
                           zFract="0.66657106"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19722"
                           xFract="0.81423576"
                           y3="1.28589"
                           yFract="0.14547528"
                           z3="6.96593"
                           zFract="0.84185238"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99885"
                           xFract="0.67866179"
                           y3="2.94454"
                           yFract="0.33312164"
                           z3="8.21054"
                           zFract="0.99226703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55987"
                           xFract="0.85526307"
                           y3="4.67237"
                           yFract="0.52859448"
                           z3="1.08397"
                           zFract="0.13100085"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93424"
                           xFract="0.67135233"
                           y3="3.16453"
                           yFract="0.35800955"
                           z3="2.72009"
                           zFract="0.32873059"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.16109"
                           xFract="0.8101483"
                           y3="4.57266"
                           yFract="0.51731409"
                           z3="4.19472"
                           zFract="0.5069438"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0608"
                           xFract="0.68567031"
                           y3="3.25307"
                           yFract="0.36802625"
                           z3="5.80971"
                           zFract="0.70211992"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.83361"
                           xFract="0.88623182"
                           y3="4.43177"
                           yFract="0.50137492"
                           z3="6.99681"
                           zFract="0.84558432"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88203"
                           xFract="0.66544571"
                           y3="5.7855"
                           yFract="0.65452508"
                           z3="8.22069"
                           zFract="0.99349368"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36098"
                           xFract="0.83276225"
                           y3="7.23969"
                           yFract="0.81904047"
                           z3="1.44547"
                           zFract="0.17468915"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73799"
                           xFract="0.64915018"
                           y3="5.86484"
                           yFract="0.66350097"
                           z3="2.59646"
                           zFract="0.31378955"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29227"
                           xFract="0.82498895"
                           y3="7.13748"
                           yFract="0.80747725"
                           z3="4.11857"
                           zFract="0.49774086"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70448"
                           xFract="0.64535913"
                           y3="5.97281"
                           yFract="0.67571583"
                           z3="5.5607"
                           zFract="0.67202635"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41511"
                           xFract="0.83888609"
                           y3="7.32963"
                           yFract="0.82921556"
                           z3="6.78403"
                           zFract="0.81986925"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s22s39;s34s36;s1s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s24s28s30s40s42s43s46;s43s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.463">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7993"
                           xFract="0.99548224"
                           y3="0.09744"
                           yFract="0.01102358"
                           z3="8.24591"
                           zFract="0.99654159"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46746"
                           xFract="0.16601666"
                           y3="1.55253"
                           yFract="0.1756408"
                           z3="1.60332"
                           zFract="0.19376577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62015"
                           xFract="0.97521465"
                           y3="0.20394"
                           yFract="0.02307214"
                           z3="2.83029"
                           zFract="0.34204857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4430"
                           xFract="0.16324945"
                           y3="1.58879"
                           yFract="0.17974296"
                           z3="4.02552"
                           zFract="0.4864955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76459"
                           xFract="0.99155543"
                           y3="0.07471"
                           yFract="0.00845209"
                           z3="5.2585"
                           zFract="0.63550463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37315"
                           xFract="0.15534718"
                           y3="1.23788"
                           yFract="0.14004382"
                           z3="6.5983"
                           zFract="0.79742326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04233"
                           xFract="0.00478888"
                           y3="2.76958"
                           yFract="0.31332807"
                           z3="8.19234"
                           zFract="0.99006751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5593"
                           xFract="0.1764067"
                           y3="4.14553"
                           yFract="0.46899202"
                           z3="1.36806"
                           zFract="0.16533393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54964"
                           xFract="0.96723771"
                           y3="3.21375"
                           yFract="0.36357791"
                           z3="2.81293"
                           zFract="0.33995056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49179"
                           xFract="0.16876916"
                           y3="4.19193"
                           yFract="0.47424135"
                           z3="4.10777"
                           zFract="0.49643565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03614"
                           xFract="0.00408859"
                           y3="3.01369"
                           yFract="0.34094472"
                           z3="5.45401"
                           zFract="0.65913257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4884"
                           xFract="0.16838564"
                           y3="4.41377"
                           yFract="0.49933855"
                           z3="6.99112"
                           zFract="0.84489667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25231"
                           xFract="0.02854433"
                           y3="6.17646"
                           yFract="0.69875516"
                           z3="0.08263"
                           zFract="0.00998607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30313"
                           xFract="0.14742568"
                           y3="7.77132"
                           yFract="0.87918483"
                           z3="1.65221"
                           zFract="0.19967426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1673"
                           xFract="0.01892698"
                           y3="5.81654"
                           yFract="0.6580367"
                           z3="2.69125"
                           zFract="0.32524519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61641"
                           xFract="0.18286767"
                           y3="7.57967"
                           yFract="0.85750309"
                           z3="3.8860"
                           zFract="0.46963411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03939"
                           xFract="0.00445627"
                           y3="6.02339"
                           yFract="0.68143805"
                           z3="5.34917"
                           zFract="0.64646235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3798"
                           xFract="0.15609951"
                           y3="7.43182"
                           yFract="0.84077652"
                           z3="6.85535"
                           zFract="0.82848848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92385"
                           xFract="0.33078094"
                           y3="8.67307"
                           yFract="0.98120159"
                           z3="0.12621"
                           zFract="0.01525284"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49616"
                           xFract="0.50865949"
                           y3="1.45465"
                           yFract="0.16456744"
                           z3="1.40345"
                           zFract="0.16961091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2547"
                           xFract="0.36821066"
                           y3="0.07355"
                           yFract="0.00832086"
                           z3="2.73739"
                           zFract="0.33082134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63658"
                           xFract="0.52454548"
                           y3="1.5636"
                           yFract="0.17689317"
                           z3="4.39379"
                           zFract="0.53100197"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11235"
                           xFract="0.35210632"
                           y3="8.76996"
                           yFract="0.99216295"
                           z3="5.44736"
                           zFract="0.65832889"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67543"
                           xFract="0.52894066"
                           y3="1.2758"
                           yFract="0.14433378"
                           z3="7.0174"
                           zFract="0.84807268"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84358"
                           xFract="0.32169984"
                           y3="2.51176"
                           yFract="0.28416039"
                           z3="8.16974"
                           zFract="0.98733623"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43574"
                           xFract="0.50182406"
                           y3="4.2014"
                           yFract="0.47531271"
                           z3="1.0687"
                           zFract="0.12915542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15229"
                           xFract="0.35662481"
                           y3="2.82844"
                           yFract="0.31998702"
                           z3="2.77176"
                           zFract="0.33497505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32642"
                           xFract="0.48945647"
                           y3="4.30591"
                           yFract="0.48713613"
                           z3="4.27485"
                           zFract="0.51662774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87773"
                           xFract="0.3255633"
                           y3="2.83547"
                           yFract="0.32078234"
                           z3="5.55093"
                           zFract="0.67084562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13685"
                           xFract="0.46801004"
                           y3="4.61367"
                           yFract="0.52195363"
                           z3="6.86938"
                           zFract="0.83018404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70457"
                           xFract="0.30597336"
                           y3="6.07299"
                           yFract="0.68704939"
                           z3="0.19694"
                           zFract="0.02380076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38208"
                           xFract="0.49575339"
                           y3="7.39298"
                           yFract="0.83638248"
                           z3="1.38178"
                           zFract="0.16699203"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96027"
                           xFract="0.33490121"
                           y3="5.75767"
                           yFract="0.65137662"
                           z3="2.51106"
                           zFract="0.30346872"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38345"
                           xFract="0.49590838"
                           y3="7.12535"
                           yFract="0.80610496"
                           z3="4.00331"
                           zFract="0.48381136"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6441"
                           xFract="0.29913227"
                           y3="6.03849"
                           yFract="0.68314634"
                           z3="5.35968"
                           zFract="0.64773252"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28497"
                           xFract="0.48476715"
                           y3="7.43287"
                           yFract="0.84089531"
                           z3="6.99582"
                           zFract="0.84546467"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92135"
                           xFract="0.66989406"
                           y3="8.63094"
                           yFract="0.97643534"
                           z3="0.35828"
                           zFract="0.04329915"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31926"
                           xFract="0.82804239"
                           y3="1.42364"
                           yFract="0.16105921"
                           z3="1.55048"
                           zFract="0.1873799"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99717"
                           xFract="0.67847172"
                           y3="0.00717"
                           yFract="0.00081116"
                           z3="2.8286"
                           zFract="0.34184433"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31311"
                           xFract="0.82734662"
                           y3="1.60693"
                           yFract="0.18179517"
                           z3="4.30201"
                           zFract="0.5199101"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91863"
                           xFract="0.66958634"
                           y3="8.65831"
                           yFract="0.97953177"
                           z3="5.51174"
                           zFract="0.6661094"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19123"
                           xFract="0.8135581"
                           y3="1.28512"
                           yFract="0.14538817"
                           z3="6.96278"
                           zFract="0.8414717"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00828"
                           xFract="0.67972862"
                           y3="2.9413"
                           yFract="0.3327551"
                           z3="8.23451"
                           zFract="0.99516387"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56051"
                           xFract="0.85533548"
                           y3="4.68141"
                           yFract="0.52961719"
                           z3="1.08747"
                           zFract="0.13142383"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94439"
                           xFract="0.67250062"
                           y3="3.16648"
                           yFract="0.35823016"
                           z3="2.70901"
                           zFract="0.32739154"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.15171"
                           xFract="0.80908712"
                           y3="4.57253"
                           yFract="0.51729938"
                           z3="4.2006"
                           zFract="0.50765441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06605"
                           xFract="0.68626426"
                           y3="3.24807"
                           yFract="0.36746059"
                           z3="5.81643"
                           zFract="0.70293205"/>
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                           id="a48"
                           x3="7.82213"
                           xFract="0.88493307"
                           y3="4.41576"
                           yFract="0.49956368"
                           z3="6.98439"
                           zFract="0.84408333"/>
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                           id="a49"
                           x3="5.8898"
                           xFract="0.66632474"
                           y3="5.79147"
                           yFract="0.65520048"
                           z3="8.21138"
                           zFract="0.99236854"/>
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                           id="a50"
                           x3="7.35782"
                           xFract="0.83240476"
                           y3="7.24369"
                           yFract="0.819493"
                           z3="1.43535"
                           zFract="0.17346612"/>
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                           id="a51"
                           x3="5.72884"
                           xFract="0.64811502"
                           y3="5.87167"
                           yFract="0.66427366"
                           z3="2.58656"
                           zFract="0.31259311"/>
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                           id="a52"
                           x3="7.29283"
                           xFract="0.82505231"
                           y3="7.14075"
                           yFract="0.8078472"
                           z3="4.11382"
                           zFract="0.49716681"/>
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                           id="a53"
                           x3="5.71055"
                           xFract="0.64604584"
                           y3="5.99607"
                           yFract="0.67834728"
                           z3="5.57071"
                           zFract="0.67323609"/>
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                           id="a54"
                           x3="7.42129"
                           xFract="0.83958524"
                           y3="7.32799"
                           yFract="0.82903003"
                           z3="6.80111"
                           zFract="0.82193342"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s10s15s16;s17;s14;;s2s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s22s39;s34s36;s1s5s24s40;s24s42;s9;s9s20s22s26s28s38s40;s9s45;s22s28s30s40s42s43s46;s43s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.464">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80096"
                           xFract="0.99567004"
                           y3="0.08865"
                           yFract="0.01002915"
                           z3="8.23816"
                           zFract="0.99560498"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45668"
                           xFract="0.16479709"
                           y3="1.55323"
                           yFract="0.17571999"
                           z3="1.61208"
                           zFract="0.19482444"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61805"
                           xFract="0.97497707"
                           y3="0.21338"
                           yFract="0.0241401"
                           z3="2.81864"
                           zFract="0.34064063"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43691"
                           xFract="0.16256048"
                           y3="1.58849"
                           yFract="0.17970902"
                           z3="4.01127"
                           zFract="0.48477335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76443"
                           xFract="0.99153733"
                           y3="0.07255"
                           yFract="0.00820773"
                           z3="5.26424"
                           zFract="0.63619832"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36252"
                           xFract="0.15414459"
                           y3="1.23226"
                           yFract="0.13940802"
                           z3="6.58222"
                           zFract="0.79547994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02917"
                           xFract="0.00330006"
                           y3="2.77216"
                           yFract="0.31361995"
                           z3="8.18652"
                           zFract="0.98936414"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5673"
                           xFract="0.17731175"
                           y3="4.15176"
                           yFract="0.46969684"
                           z3="1.36232"
                           zFract="0.16464023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55013"
                           xFract="0.96729315"
                           y3="3.20589"
                           yFract="0.36268869"
                           z3="2.81309"
                           zFract="0.3399699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49837"
                           xFract="0.16951357"
                           y3="4.18405"
                           yFract="0.47334987"
                           z3="4.09354"
                           zFract="0.49471591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03984"
                           xFract="0.00450718"
                           y3="2.99299"
                           yFract="0.33860289"
                           z3="5.46151"
                           zFract="0.66003896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48016"
                           xFract="0.16745343"
                           y3="4.42947"
                           yFract="0.50111472"
                           z3="6.98359"
                           zFract="0.84398664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24301"
                           xFract="0.0274922"
                           y3="6.18827"
                           yFract="0.70009125"
                           z3="0.07475"
                           zFract="0.00903375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2967"
                           xFract="0.14669824"
                           y3="7.76565"
                           yFract="0.87854337"
                           z3="1.64523"
                           zFract="0.19883071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17699"
                           xFract="0.02002323"
                           y3="5.81616"
                           yFract="0.6579937"
                           z3="2.68843"
                           zFract="0.32490438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60996"
                           xFract="0.18213796"
                           y3="7.5772"
                           yFract="0.85722365"
                           z3="3.88512"
                           zFract="0.46952776"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03732"
                           xFract="0.00422209"
                           y3="6.0326"
                           yFract="0.68247999"
                           z3="5.36181"
                           zFract="0.64798993"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39809"
                           xFract="0.15816869"
                           y3="7.43974"
                           yFract="0.84167253"
                           z3="6.87328"
                           zFract="0.83065537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90432"
                           xFract="0.32857148"
                           y3="8.6658"
                           yFract="0.98037912"
                           z3="0.14184"
                           zFract="0.01714177"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49549"
                           xFract="0.50858369"
                           y3="1.46237"
                           yFract="0.16544082"
                           z3="1.40181"
                           zFract="0.16941271"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25729"
                           xFract="0.36850367"
                           y3="0.08015"
                           yFract="0.00906753"
                           z3="2.73308"
                           zFract="0.33030046"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6380"
                           xFract="0.52470613"
                           y3="1.56636"
                           yFract="0.17720541"
                           z3="4.39371"
                           zFract="0.53099231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11431"
                           xFract="0.35232806"
                           y3="8.76522"
                           yFract="0.99162671"
                           z3="5.45403"
                           zFract="0.65913498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65622"
                           xFract="0.52676739"
                           y3="1.27136"
                           yFract="0.14383148"
                           z3="7.01731"
                           zFract="0.8480618"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85931"
                           xFract="0.32347941"
                           y3="2.51696"
                           yFract="0.28474867"
                           z3="8.16289"
                           zFract="0.98650839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44845"
                           xFract="0.50326196"
                           y3="4.19983"
                           yFract="0.47513509"
                           z3="1.07971"
                           zFract="0.13048601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15255"
                           xFract="0.35665423"
                           y3="2.8191"
                           yFract="0.31893037"
                           z3="2.78384"
                           zFract="0.33643495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32406"
                           xFract="0.48918948"
                           y3="4.30227"
                           yFract="0.48672433"
                           z3="4.26804"
                           zFract="0.51580473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87032"
                           xFract="0.32472499"
                           y3="2.8337"
                           yFract="0.3205821"
                           z3="5.55983"
                           zFract="0.67192121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14078"
                           xFract="0.46845465"
                           y3="4.60953"
                           yFract="0.52148526"
                           z3="6.8835"
                           zFract="0.83189048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72485"
                           xFract="0.30826768"
                           y3="6.06129"
                           yFract="0.68572575"
                           z3="0.19707"
                           zFract="0.02381647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37326"
                           xFract="0.49475557"
                           y3="7.38382"
                           yFract="0.83534619"
                           z3="1.37874"
                           zFract="0.16662464"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96807"
                           xFract="0.33578364"
                           y3="5.75916"
                           yFract="0.65154518"
                           z3="2.52063"
                           zFract="0.30462528"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38863"
                           xFract="0.49649441"
                           y3="7.11506"
                           yFract="0.80494084"
                           z3="3.98944"
                           zFract="0.48213513"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65146"
                           xFract="0.29996492"
                           y3="6.03703"
                           yFract="0.68298117"
                           z3="5.35057"
                           zFract="0.64663155"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28883"
                           xFract="0.48520384"
                           y3="7.45119"
                           yFract="0.84296789"
                           z3="6.99252"
                           zFract="0.84506586"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90914"
                           xFract="0.66851272"
                           y3="8.62755"
                           yFract="0.97605183"
                           z3="0.37268"
                           zFract="0.04503943"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32057"
                           xFract="0.82819059"
                           y3="1.41644"
                           yFract="0.16024466"
                           z3="1.5431"
                           zFract="0.18648801"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99847"
                           xFract="0.6786188"
                           y3="0.0136"
                           yFract="0.00153859"
                           z3="2.84198"
                           zFract="0.34346134"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32327"
                           xFract="0.82849605"
                           y3="1.61675"
                           yFract="0.18290613"
                           z3="4.29898"
                           zFract="0.51954392"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91222"
                           xFract="0.66886116"
                           y3="8.65104"
                           yFract="0.9787093"
                           z3="5.50722"
                           zFract="0.66556315"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18587"
                           xFract="0.81295171"
                           y3="1.28461"
                           yFract="0.14533047"
                           z3="6.95905"
                           zFract="0.84102092"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01845"
                           xFract="0.68087917"
                           y3="2.93835"
                           yFract="0.33242136"
                           z3="8.25877"
                           zFract="0.99809576"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56087"
                           xFract="0.8553762"
                           y3="4.68911"
                           yFract="0.53048831"
                           z3="1.09237"
                           zFract="0.13201601"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95426"
                           xFract="0.67361723"
                           y3="3.16788"
                           yFract="0.35838854"
                           z3="2.69766"
                           zFract="0.32601986"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.14314"
                           xFract="0.80811758"
                           y3="4.57313"
                           yFract="0.51736726"
                           z3="4.20653"
                           zFract="0.50837107"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07028"
                           xFract="0.6867428"
                           y3="3.24237"
                           yFract="0.36681574"
                           z3="5.82298"
                           zFract="0.70372364"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.80917"
                           xFract="0.88346688"
                           y3="4.40165"
                           yFract="0.49796739"
                           z3="6.97154"
                           zFract="0.84253037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8971"
                           xFract="0.66715061"
                           y3="5.79834"
                           yFract="0.65597769"
                           z3="8.2012"
                           zFract="0.99113826"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35586"
                           xFract="0.83218302"
                           y3="7.2475"
                           yFract="0.81992404"
                           z3="1.42576"
                           zFract="0.17230714"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.72026"
                           xFract="0.64714435"
                           y3="5.87684"
                           yFract="0.66485855"
                           z3="2.57656"
                           zFract="0.31138458"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29321"
                           xFract="0.8250953"
                           y3="7.14481"
                           yFract="0.80830651"
                           z3="4.10807"
                           zFract="0.4964719"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7171"
                           xFract="0.64678685"
                           y3="6.01862"
                           yFract="0.68089841"
                           z3="5.58156"
                           zFract="0.67454734"/>
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                           id="a54"
                           x3="7.42767"
                           xFract="0.84030702"
                           y3="7.32635"
                           yFract="0.82884449"
                           z3="6.81911"
                           zFract="0.82410877"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
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                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.465">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.8026"
                           xFract="0.99585558"
                           y3="0.07965"
                           yFract="0.00901096"
                           z3="8.23102"
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                           y3="1.55346"
                           yFract="0.17574601"
                           z3="1.61994"
                           zFract="0.19577434"/>
                     <atom elementType="Cu"
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                           xFract="0.97480511"
                           y3="0.22126"
                           yFract="0.02503158"
                           z3="2.80824"
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                     <atom elementType="Cu"
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                           yFract="0.17959815"
                           z3="3.99741"
                           zFract="0.48309833"/>
                     <atom elementType="Cu"
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                           x3="8.76373"
                           xFract="0.99145814"
                           y3="0.06855"
                           yFract="0.0077552"
                           z3="5.27045"
                           zFract="0.63694882"/>
                     <atom elementType="Cu"
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                           x3="1.35272"
                           xFract="0.15303589"
                           y3="1.22718"
                           yFract="0.1388333"
                           z3="6.56758"
                           zFract="0.79371066"/>
                     <atom elementType="Cu"
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                           x3="0.01635"
                           xFract="0.00184971"
                           y3="2.77363"
                           yFract="0.31378626"
                           z3="8.18147"
                           zFract="0.98875384"/>
                     <atom elementType="Cu"
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                           x3="1.57494"
                           xFract="0.17817608"
                           y3="4.15794"
                           yFract="0.47039599"
                           z3="1.35622"
                           zFract="0.16390303"/>
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                           x3="8.55101"
                           xFract="0.9673927"
                           y3="3.19723"
                           yFract="0.36170896"
                           z3="2.81266"
                           zFract="0.33991793"/>
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                           x3="1.50576"
                           xFract="0.17034961"
                           y3="4.17752"
                           yFract="0.47261111"
                           z3="4.07878"
                           zFract="0.49293212"/>
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                           x3="0.04317"
                           xFract="0.00488391"
                           y3="2.97175"
                           yFract="0.33619997"
                           z3="5.46952"
                           zFract="0.66100699"/>
                     <atom elementType="Cu"
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                           xFract="0.16656874"
                           y3="4.44532"
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                           z3="6.97583"
                           zFract="0.84304883"/>
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                           yFract="0.7013142"
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                           y3="7.75904"
                           yFract="0.87779557"
                           z3="1.63674"
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                           xFract="0.02112853"
                           y3="5.81577"
                           yFract="0.65794958"
                           z3="2.68628"
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                           y3="8.66082"
                           yFract="0.97981573"
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                           zFract="0.01895335"/>
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                           y3="1.47081"
                           yFract="0.16639565"
                           z3="1.39924"
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                           y3="0.08734"
                           yFract="0.00988095"
                           z3="2.73016"
                           zFract="0.32994757"/>
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                           y3="1.56959"
                           yFract="0.17757083"
                           z3="4.39307"
                           zFract="0.53091496"/>
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                           xFract="0.35250794"
                           y3="8.76106"
                           yFract="0.99115608"
                           z3="5.46017"
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                           y3="2.52301"
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                           zFract="0.98562737"/>
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                           y3="4.19902"
                           yFract="0.47504345"
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                           y3="2.81026"
                           yFract="0.31793028"
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                           zFract="0.33791178"/>
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                           z3="6.89772"
                           zFract="0.83360901"/>
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                           y3="6.04926"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s24s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43;s9s45;s22s28s30s40s42s46;s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.466">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80418"
                           xFract="0.99603433"
                           y3="0.07057"
                           yFract="0.00798372"
                           z3="8.2245"
                           zFract="0.99395413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43363"
                           xFract="0.1621894"
                           y3="1.55333"
                           yFract="0.1757313"
                           z3="1.62664"
                           zFract="0.19658405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61563"
                           xFract="0.97470329"
                           y3="0.22741"
                           yFract="0.02572734"
                           z3="2.79925"
                           zFract="0.3382973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42555"
                           xFract="0.1612753"
                           y3="1.58582"
                           yFract="0.17940696"
                           z3="3.98416"
                           zFract="0.48149703"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76238"
                           xFract="0.99130541"
                           y3="0.06262"
                           yFract="0.00708432"
                           z3="5.27694"
                           zFract="0.63773315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34396"
                           xFract="0.15204486"
                           y3="1.22272"
                           yFract="0.13832874"
                           z3="6.55458"
                           zFract="0.79213957"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0040"
                           xFract="0.00045253"
                           y3="2.77396"
                           yFract="0.31382359"
                           z3="8.17724"
                           zFract="0.98824263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58222"
                           xFract="0.17899968"
                           y3="4.16399"
                           yFract="0.47108044"
                           z3="1.34976"
                           zFract="0.16312232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55226"
                           xFract="0.96753412"
                           y3="3.1879"
                           yFract="0.36065344"
                           z3="2.81164"
                           zFract="0.33979466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51383"
                           xFract="0.17126259"
                           y3="4.17231"
                           yFract="0.4720217"
                           z3="4.06367"
                           zFract="0.49110604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04623"
                           xFract="0.00523009"
                           y3="2.95023"
                           yFract="0.33376537"
                           z3="5.47793"
                           zFract="0.66202337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46492"
                           xFract="0.1657293"
                           y3="4.46126"
                           yFract="0.50471118"
                           z3="6.96789"
                           zFract="0.84208925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2231"
                           xFract="0.02523975"
                           y3="6.20871"
                           yFract="0.70240366"
                           z3="0.06014"
                           zFract="0.00726809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28556"
                           xFract="0.14543795"
                           y3="7.75147"
                           yFract="0.87693916"
                           z3="1.62699"
                           zFract="0.19662635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19653"
                           xFract="0.02223383"
                           y3="5.81536"
                           yFract="0.6579032"
                           z3="2.68481"
                           zFract="0.3244669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59512"
                           xFract="0.18045909"
                           y3="7.57185"
                           yFract="0.85661839"
                           z3="3.88749"
                           zFract="0.46981418"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03702"
                           xFract="0.00418815"
                           y3="6.04794"
                           yFract="0.68421544"
                           z3="5.38764"
                           zFract="0.65111156"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43682"
                           xFract="0.16255029"
                           y3="7.45921"
                           yFract="0.84387521"
                           z3="6.90535"
                           zFract="0.83453112"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86254"
                           xFract="0.32384482"
                           y3="8.65821"
                           yFract="0.97952045"
                           z3="0.17111"
                           zFract="0.02067913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49747"
                           xFract="0.50880769"
                           y3="1.47992"
                           yFract="0.16742628"
                           z3="1.39579"
                           zFract="0.16868518"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25949"
                           xFract="0.36875256"
                           y3="0.0950"
                           yFract="0.01074754"
                           z3="2.72866"
                           zFract="0.32976629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64182"
                           xFract="0.52513829"
                           y3="1.5733"
                           yFract="0.17799055"
                           z3="4.39194"
                           zFract="0.5307784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11706"
                           xFract="0.35263917"
                           y3="8.75754"
                           yFract="0.99075785"
                           z3="5.46557"
                           zFract="0.66052962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61603"
                           xFract="0.52222062"
                           y3="1.26318"
                           yFract="0.14290606"
                           z3="7.01641"
                           zFract="0.84795303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89063"
                           xFract="0.3270227"
                           y3="2.52989"
                           yFract="0.28621147"
                           z3="8.14797"
                           zFract="0.98470527"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46904"
                           xFract="0.50559135"
                           y3="4.19902"
                           yFract="0.47504345"
                           z3="1.10388"
                           zFract="0.13340703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15322"
                           xFract="0.35673003"
                           y3="2.80193"
                           yFract="0.31698789"
                           z3="2.80829"
                           zFract="0.33938981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32074"
                           xFract="0.48881388"
                           y3="4.29783"
                           yFract="0.48622202"
                           z3="4.2545"
                           zFract="0.51416838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85712"
                           xFract="0.32323165"
                           y3="2.82986"
                           yFract="0.32014767"
                           z3="5.5797"
                           zFract="0.67432256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14789"
                           xFract="0.46925901"
                           y3="4.59981"
                           yFract="0.52038562"
                           z3="6.9119"
                           zFract="0.8353227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76608"
                           xFract="0.31293211"
                           y3="6.03688"
                           yFract="0.6829642"
                           z3="0.19426"
                           zFract="0.02347687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3557"
                           xFract="0.49276897"
                           y3="7.36128"
                           yFract="0.83279619"
                           z3="1.37435"
                           zFract="0.16609409"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98242"
                           xFract="0.33740708"
                           y3="5.76105"
                           yFract="0.651759"
                           z3="2.5443"
                           zFract="0.30748587"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39743"
                           xFract="0.49748997"
                           y3="7.09856"
                           yFract="0.80307416"
                           z3="3.96323"
                           zFract="0.47896758"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66851"
                           xFract="0.30189382"
                           y3="6.03159"
                           yFract="0.68236573"
                           z3="5.33383"
                           zFract="0.64460847"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29883"
                           xFract="0.48633516"
                           y3="7.48413"
                           yFract="0.84669446"
                           z3="6.98629"
                           zFract="0.84431295"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88671"
                           xFract="0.66597517"
                           y3="8.62506"
                           yFract="0.97577013"
                           z3="0.39296"
                           zFract="0.04749033"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32113"
                           xFract="0.82825394"
                           y3="1.40856"
                           yFract="0.15935318"
                           z3="1.52181"
                           zFract="0.18391505"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99798"
                           xFract="0.67856336"
                           y3="0.02461"
                           yFract="0.00278418"
                           z3="2.8717"
                           zFract="0.34705308"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3388"
                           xFract="0.83025299"
                           y3="1.6382"
                           yFract="0.18533281"
                           z3="4.29158"
                           zFract="0.51864961"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8986"
                           xFract="0.66732031"
                           y3="8.63583"
                           yFract="0.97698856"
                           z3="5.49631"
                           zFract="0.66424464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1768"
                           xFract="0.8119256"
                           y3="1.2841"
                           yFract="0.14527278"
                           z3="6.9501"
                           zFract="0.83993928"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04091"
                           xFract="0.68342012"
                           y3="2.93298"
                           yFract="0.33181384"
                           z3="0.03267"
                           zFract="0.00394826"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56083"
                           xFract="0.85537168"
                           y3="4.70045"
                           yFract="0.53177122"
                           z3="1.10601"
                           zFract="0.13366444"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97321"
                           xFract="0.67576108"
                           y3="3.16895"
                           yFract="0.35850959"
                           z3="2.67463"
                           zFract="0.32323662"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.12859"
                           xFract="0.80647151"
                           y3="4.57655"
                           yFract="0.51775417"
                           z3="4.2184"
                           zFract="0.5098056"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07507"
                           xFract="0.68728471"
                           y3="3.22876"
                           yFract="0.36527602"
                           z3="5.83547"
                           zFract="0.70523309"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.77921"
                           xFract="0.88007744"
                           y3="4.37979"
                           yFract="0.49549432"
                           z3="6.94501"
                           zFract="0.83932414"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91007"
                           xFract="0.66861793"
                           y3="5.81452"
                           yFract="0.65780817"
                           z3="8.1785"
                           zFract="0.9883949"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35568"
                           xFract="0.83216265"
                           y3="7.25443"
                           yFract="0.82070804"
                           z3="1.40865"
                           zFract="0.17023934"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7056"
                           xFract="0.64548583"
                           y3="5.88176"
                           yFract="0.66541516"
                           z3="2.55622"
                           zFract="0.30892643"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2937"
                           xFract="0.82515073"
                           y3="7.15501"
                           yFract="0.80946046"
                           z3="4.09358"
                           zFract="0.49472074"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7313"
                           xFract="0.64839332"
                           y3="6.06091"
                           yFract="0.68568276"
                           z3="5.6055"
                           zFract="0.67744056"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44056"
                           xFract="0.8417653"
                           y3="7.32358"
                           yFract="0.82853112"
                           z3="6.85728"
                           zFract="0.82872172"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;s2;;s4;s4s6s10;s7s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s12s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s12s28s29;s8s13s14s19s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s24s40;s20s26s38;s9s43;s9s20s26s28s38s40s43;s9s45;s22s28s30s40s42s46;s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.467">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80567"
                           xFract="0.99620289"
                           y3="0.06156"
                           yFract="0.0069644"
                           z3="8.21862"
                           zFract="0.99324352"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42164"
                           xFract="0.16083295"
                           y3="1.55295"
                           yFract="0.17568831"
                           z3="1.63193"
                           zFract="0.19722337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61533"
                           xFract="0.97466935"
                           y3="0.23171"
                           yFract="0.02621381"
                           z3="2.79177"
                           zFract="0.33739332"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42033"
                           xFract="0.16068475"
                           y3="1.58341"
                           yFract="0.17913431"
                           z3="3.97174"
                           zFract="0.47999604"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76021"
                           xFract="0.99105991"
                           y3="0.05475"
                           yFract="0.00619398"
                           z3="5.28352"
                           zFract="0.63852837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3364"
                           xFract="0.15118958"
                           y3="1.21889"
                           yFract="0.13789544"
                           z3="6.54345"
                           zFract="0.79079448"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83143"
                           xFract="0.99911717"
                           y3="2.77321"
                           yFract="0.31373874"
                           z3="8.17383"
                           zFract="0.98783052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58911"
                           xFract="0.17977916"
                           y3="4.16984"
                           yFract="0.47174226"
                           z3="1.34297"
                           zFract="0.16230173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.55389"
                           xFract="0.96771852"
                           y3="3.17803"
                           yFract="0.35953683"
                           z3="2.80998"
                           zFract="0.33959405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52245"
                           xFract="0.17223779"
                           y3="4.16839"
                           yFract="0.47157822"
                           z3="4.04837"
                           zFract="0.48925699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0491"
                           xFract="0.00555478"
                           y3="2.92868"
                           yFract="0.33132737"
                           z3="5.48666"
                           zFract="0.66307841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45789"
                           xFract="0.16493398"
                           y3="4.47724"
                           yFract="0.50651903"
                           z3="6.95981"
                           zFract="0.84111276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21275"
                           xFract="0.02406883"
                           y3="6.21701"
                           yFract="0.70334266"
                           z3="0.05339"
                           zFract="0.00645233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28078"
                           xFract="0.14489718"
                           y3="7.74291"
                           yFract="0.87597075"
                           z3="1.61622"
                           zFract="0.19532477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20625"
                           xFract="0.02333347"
                           y3="5.8149"
                           yFract="0.65785116"
                           z3="2.68404"
                           zFract="0.32437384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58683"
                           xFract="0.17952122"
                           y3="7.56911"
                           yFract="0.85630841"
                           z3="3.89057"
                           zFract="0.47018641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03872"
                           xFract="0.00438047"
                           y3="6.05413"
                           yFract="0.68491572"
                           z3="5.40069"
                           zFract="0.65268869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4572"
                           xFract="0.16485592"
                           y3="7.47039"
                           yFract="0.84514002"
                           z3="6.91917"
                           zFract="0.8362013"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.84084"
                           xFract="0.32138986"
                           y3="8.65805"
                           yFract="0.97950235"
                           z3="0.18462"
                           zFract="0.02231185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50006"
                           xFract="0.5091007"
                           y3="1.48964"
                           yFract="0.16852592"
                           z3="1.39153"
                           zFract="0.16817034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25907"
                           xFract="0.36870505"
                           y3="0.10305"
                           yFract="0.01165825"
                           z3="2.72856"
                           zFract="0.32975421"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64421"
                           xFract="0.52540868"
                           y3="1.57747"
                           yFract="0.17846231"
                           z3="4.39039"
                           zFract="0.53059107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11775"
                           xFract="0.35271724"
                           y3="8.75468"
                           yFract="0.99043429"
                           z3="5.47008"
                           zFract="0.66107467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59548"
                           xFract="0.51989576"
                           y3="1.25944"
                           yFract="0.14248294"
                           z3="7.01562"
                           zFract="0.84785756"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90579"
                           xFract="0.32873778"
                           y3="2.53761"
                           yFract="0.28708485"
                           z3="8.14011"
                           zFract="0.98375536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47676"
                           xFract="0.50646473"
                           y3="4.19988"
                           yFract="0.47514075"
                           z3="1.11694"
                           zFract="0.13498536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15362"
                           xFract="0.35677528"
                           y3="2.79409"
                           yFract="0.31610094"
                           z3="2.82037"
                           zFract="0.34084971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31993"
                           xFract="0.48872224"
                           y3="4.29703"
                           yFract="0.48613152"
                           z3="4.24801"
                           zFract="0.51338405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85137"
                           xFract="0.32258114"
                           y3="2.8279"
                           yFract="0.31992593"
                           z3="5.59047"
                           zFract="0.67562414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15115"
                           xFract="0.46962782"
                           y3="4.59423"
                           yFract="0.51975434"
                           z3="6.92592"
                           zFract="0.83701706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78669"
                           xFract="0.31526376"
                           y3="6.02416"
                           yFract="0.68152516"
                           z3="0.19133"
                           zFract="0.02312277"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34697"
                           xFract="0.49178133"
                           y3="7.34825"
                           yFract="0.83132208"
                           z3="1.37297"
                           zFract="0.16592732"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98871"
                           xFract="0.33811868"
                           y3="5.7613"
                           yFract="0.65178728"
                           z3="2.55814"
                           zFract="0.30915847"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4010"
                           xFract="0.49789385"
                           y3="7.09263"
                           yFract="0.80240329"
                           z3="3.95123"
                           zFract="0.47751734"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67811"
                           xFract="0.30297989"
                           y3="6.02767"
                           yFract="0.68192225"
                           z3="5.3263"
                           zFract="0.64369845"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3048"
                           xFract="0.48701055"
                           y3="7.49867"
                           yFract="0.84833939"
                           z3="6.98376"
                           zFract="0.84400719"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87644"
                           xFract="0.6648133"
                           y3="8.62604"
                           yFract="0.975881"
                           z3="0.39878"
                           zFract="0.04819369"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3203"
                           xFract="0.82816004"
                           y3="1.40779"
                           yFract="0.15926607"
                           z3="1.50794"
                           zFract="0.18223882"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99622"
                           xFract="0.67836425"
                           y3="0.02925"
                           yFract="0.00330911"
                           z3="2.88773"
                           zFract="0.34899035"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34404"
                           xFract="0.8308458"
                           y3="1.64953"
                           yFract="0.1866146"
                           z3="4.28728"
                           zFract="0.51812994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89158"
                           xFract="0.66652612"
                           y3="8.62808"
                           yFract="0.97611179"
                           z3="5.49002"
                           zFract="0.66348448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17299"
                           xFract="0.81149457"
                           y3="1.28397"
                           yFract="0.14525807"
                           z3="6.94497"
                           zFract="0.83931931"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05313"
                           xFract="0.68480259"
                           y3="2.93046"
                           yFract="0.33152875"
                           z3="0.05636"
                           zFract="0.00681127"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56047"
                           xFract="0.85533095"
                           y3="4.70413"
                           yFract="0.53218755"
                           z3="1.11457"
                           zFract="0.13469894"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98235"
                           xFract="0.67679511"
                           y3="3.16861"
                           yFract="0.35847113"
                           z3="2.66319"
                           zFract="0.32185406"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.12268"
                           xFract="0.8058029"
                           y3="4.57936"
                           yFract="0.51807207"
                           z3="4.22428"
                           zFract="0.51051621"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07531"
                           xFract="0.68731186"
                           y3="3.22077"
                           yFract="0.36437209"
                           z3="5.84134"
                           zFract="0.70594249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.76249"
                           xFract="0.87818587"
                           y3="4.37229"
                           yFract="0.49464583"
                           z3="6.93158"
                           zFract="0.83770109"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91567"
                           xFract="0.66925147"
                           y3="5.82368"
                           yFract="0.65884446"
                           z3="8.16618"
                           zFract="0.986906"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35745"
                           xFract="0.8323629"
                           y3="7.25756"
                           yFract="0.82106214"
                           z3="1.40136"
                           zFract="0.16935833"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6999"
                           xFract="0.64484098"
                           y3="5.88133"
                           yFract="0.66536652"
                           z3="2.5459"
                           zFract="0.30767923"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29398"
                           xFract="0.82518241"
                           y3="7.16095"
                           yFract="0.81013246"
                           z3="4.08489"
                           zFract="0.49367053"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73883"
                           xFract="0.64924521"
                           y3="6.08035"
                           yFract="0.68788204"
                           z3="5.6184"
                           zFract="0.67899956"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44683"
                           xFract="0.84247463"
                           y3="7.32269"
                           yFract="0.82843043"
                           z3="6.87713"
                           zFract="0.83112065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;;s2;;s4;s4s6s10;s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s25s28;s29;s8s13s19s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s7s24s40;s20s26s38;s9s43;s9s20s26s28s38s40s43;s9s45;s22s28s30s40s42s46;s7s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.468">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80705"
                           xFract="0.99635902"
                           y3="0.05277"
                           yFract="0.00596997"
                           z3="8.21338"
                           zFract="0.99261025"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40952"
                           xFract="0.15946179"
                           y3="1.55244"
                           yFract="0.17563061"
                           z3="1.63557"
                           zFract="0.19766327"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61556"
                           xFract="0.97469537"
                           y3="0.23409"
                           yFract="0.02648307"
                           z3="2.78586"
                           zFract="0.33667908"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41543"
                           xFract="0.1601304"
                           y3="1.58026"
                           yFract="0.17877794"
                           z3="3.96037"
                           zFract="0.47862194"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75712"
                           xFract="0.99071034"
                           y3="0.04491"
                           yFract="0.00508076"
                           z3="5.29005"
                           zFract="0.63931754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3302"
                           xFract="0.15048816"
                           y3="1.2157"
                           yFract="0.13753455"
                           z3="6.53433"
                           zFract="0.7896923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82027"
                           xFract="0.99785462"
                           y3="2.77145"
                           yFract="0.31353963"
                           z3="8.17126"
                           zFract="0.98751993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5956"
                           xFract="0.18051339"
                           y3="4.17542"
                           yFract="0.47237354"
                           z3="1.33585"
                           zFract="0.16144126"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5559"
                           xFract="0.96794592"
                           y3="3.16775"
                           yFract="0.35837383"
                           z3="2.80767"
                           zFract="0.33931488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5315"
                           xFract="0.17326163"
                           y3="4.16571"
                           yFract="0.47127503"
                           z3="4.03306"
                           zFract="0.48740673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05186"
                           xFract="0.00586702"
                           y3="2.90736"
                           yFract="0.3289154"
                           z3="5.49566"
                           zFract="0.66416609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45121"
                           xFract="0.16417826"
                           y3="4.49317"
                           yFract="0.50832122"
                           z3="6.95161"
                           zFract="0.84012177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20232"
                           xFract="0.02288886"
                           y3="6.22383"
                           yFract="0.70411422"
                           z3="0.04696"
                           zFract="0.00567525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27649"
                           xFract="0.14441184"
                           y3="7.73334"
                           yFract="0.87488808"
                           z3="1.60473"
                           zFract="0.19393617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21583"
                           xFract="0.02441728"
                           y3="5.81437"
                           yFract="0.6577912"
                           z3="2.68399"
                           zFract="0.3243678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57803"
                           xFract="0.17852566"
                           y3="7.5664"
                           yFract="0.85600182"
                           z3="3.89478"
                           zFract="0.4706952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04161"
                           xFract="0.00470742"
                           y3="6.05938"
                           yFract="0.68550967"
                           z3="5.41375"
                           zFract="0.65426703"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47819"
                           xFract="0.16723056"
                           y3="7.48222"
                           yFract="0.84647837"
                           z3="6.93136"
                           zFract="0.8376745"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.81902"
                           xFract="0.31892132"
                           y3="8.66041"
                           yFract="0.97976934"
                           z3="0.19734"
                           zFract="0.0238491"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50365"
                           xFract="0.50950685"
                           y3="1.49988"
                           yFract="0.1696844"
                           z3="1.38652"
                           zFract="0.16756487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25765"
                           xFract="0.3685444"
                           y3="0.11139"
                           yFract="0.01260177"
                           z3="2.72982"
                           zFract="0.32990648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64691"
                           xFract="0.52571414"
                           y3="1.5821"
                           yFract="0.17898611"
                           z3="4.38849"
                           zFract="0.53036145"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11791"
                           xFract="0.35273534"
                           y3="8.75252"
                           yFract="0.99018993"
                           z3="5.47351"
                           zFract="0.6614892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5749"
                           xFract="0.5175675"
                           y3="1.25594"
                           yFract="0.14208698"
                           z3="7.0146"
                           zFract="0.84773429"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92033"
                           xFract="0.33038272"
                           y3="2.54619"
                           yFract="0.28805552"
                           z3="8.13215"
                           zFract="0.98279337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48269"
                           xFract="0.5071356"
                           y3="4.20163"
                           yFract="0.47533873"
                           z3="1.13052"
                           zFract="0.13662655"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15406"
                           xFract="0.35682506"
                           y3="2.78673"
                           yFract="0.31526829"
                           z3="2.83218"
                           zFract="0.34227698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31978"
                           xFract="0.48870527"
                           y3="4.29716"
                           yFract="0.48614623"
                           z3="4.24185"
                           zFract="0.51263959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84621"
                           xFract="0.32199738"
                           y3="2.82596"
                           yFract="0.31970645"
                           z3="5.60164"
                           zFract="0.67697407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15427"
                           xFract="0.4699808"
                           y3="4.58815"
                           yFract="0.5190665"
                           z3="6.93967"
                           zFract="0.83867879"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80711"
                           xFract="0.31757392"
                           y3="6.01113"
                           yFract="0.68005105"
                           z3="0.18741"
                           zFract="0.02264903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33828"
                           xFract="0.49079821"
                           y3="7.33435"
                           yFract="0.82974955"
                           z3="1.37208"
                           zFract="0.16581976"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99424"
                           xFract="0.3387443"
                           y3="5.7610"
                           yFract="0.65175334"
                           z3="2.57314"
                           zFract="0.31097126"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40404"
                           xFract="0.49823777"
                           y3="7.08839"
                           yFract="0.80192361"
                           z3="3.94017"
                           zFract="0.47618071"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68837"
                           xFract="0.30414062"
                           y3="6.02301"
                           yFract="0.68139506"
                           z3="5.31938"
                           zFract="0.64286215"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31129"
                           xFract="0.48774478"
                           y3="7.51186"
                           yFract="0.84983161"
                           z3="6.98187"
                           zFract="0.84377878"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86676"
                           xFract="0.66371818"
                           y3="8.6285"
                           yFract="0.9761593"
                           z3="0.40178"
                           zFract="0.04855625"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31874"
                           xFract="0.82798356"
                           y3="1.40895"
                           yFract="0.15939731"
                           z3="1.49206"
                           zFract="0.18031968"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9935"
                           xFract="0.67805653"
                           y3="0.0334"
                           yFract="0.00377861"
                           z3="2.90426"
                           zFract="0.35098805"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34754"
                           xFract="0.83124176"
                           y3="1.66105"
                           yFract="0.18791788"
                           z3="4.2826"
                           zFract="0.51756435"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88454"
                           xFract="0.66572967"
                           y3="8.62037"
                           yFract="0.97523954"
                           z3="5.48326"
                           zFract="0.66266751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16957"
                           xFract="0.81110766"
                           y3="1.28383"
                           yFract="0.14524223"
                           z3="6.93947"
                           zFract="0.83865462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06593"
                           xFract="0.68625068"
                           y3="2.92807"
                           yFract="0.33125836"
                           z3="0.07938"
                           zFract="0.0095933"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55989"
                           xFract="0.85526533"
                           y3="4.70653"
                           yFract="0.53245906"
                           z3="1.12414"
                           zFract="0.1358555"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99131"
                           xFract="0.67780877"
                           y3="3.16769"
                           yFract="0.35836705"
                           z3="2.65198"
                           zFract="0.3204993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1177"
                           xFract="0.8052395"
                           y3="4.58287"
                           yFract="0.51846916"
                           z3="4.23008"
                           zFract="0.51121716"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07391"
                           xFract="0.68715347"
                           y3="3.21195"
                           yFract="0.36337427"
                           z3="5.84688"
                           zFract="0.70661202"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.74481"
                           xFract="0.8761857"
                           y3="4.36719"
                           yFract="0.49406886"
                           z3="6.91822"
                           zFract="0.83608649"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92066"
                           xFract="0.669816"
                           y3="5.83342"
                           yFract="0.65994636"
                           z3="8.15339"
                           zFract="0.98536029"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36039"
                           xFract="0.8326955"
                           y3="7.26049"
                           yFract="0.82139362"
                           z3="1.39505"
                           zFract="0.16859575"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69553"
                           xFract="0.64434659"
                           y3="5.87892"
                           yFract="0.66509387"
                           z3="2.53551"
                           zFract="0.30642357"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29438"
                           xFract="0.82522766"
                           y3="7.16728"
                           yFract="0.81084859"
                           z3="4.0753"
                           zFract="0.49251155"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74655"
                           xFract="0.65011859"
                           y3="6.0985"
                           yFract="0.68993539"
                           z3="5.63177"
                           zFract="0.68061537"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45281"
                           xFract="0.84315116"
                           y3="7.32228"
                           yFract="0.82838404"
                           z3="6.89726"
                           zFract="0.83355342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;;s2;;s4;s4s6s10;s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s25s28;s25s29;s8s13s19s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s7s24s40;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s28s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.469">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80831"
                           xFract="0.99650156"
                           y3="0.04435"
                           yFract="0.0050174"
                           z3="8.20881"
                           zFract="0.99205795"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39738"
                           xFract="0.15808837"
                           y3="1.55189"
                           yFract="0.17556839"
                           z3="1.63738"
                           zFract="0.19788201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61621"
                           xFract="0.97476891"
                           y3="0.23451"
                           yFract="0.02653058"
                           z3="2.78152"
                           zFract="0.33615458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41087"
                           xFract="0.15961452"
                           y3="1.57637"
                           yFract="0.17833786"
                           z3="3.95026"
                           zFract="0.47740012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75299"
                           xFract="0.9902431"
                           y3="0.03315"
                           yFract="0.00375033"
                           z3="5.29639"
                           zFract="0.64008374"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3255"
                           xFract="0.14995644"
                           y3="1.21312"
                           yFract="0.13724267"
                           z3="6.52739"
                           zFract="0.78885358"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8098"
                           xFract="0.99667013"
                           y3="2.76877"
                           yFract="0.31323644"
                           z3="8.16947"
                           zFract="0.9873036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60166"
                           xFract="0.18119897"
                           y3="4.18069"
                           yFract="0.47296974"
                           z3="1.32844"
                           zFract="0.16054574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5583"
                           xFract="0.96821744"
                           y3="3.15722"
                           yFract="0.35718255"
                           z3="2.80472"
                           zFract="0.33895836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54084"
                           xFract="0.17431828"
                           y3="4.16418"
                           yFract="0.47110193"
                           z3="4.01789"
                           zFract="0.48557339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05455"
                           xFract="0.00617135"
                           y3="2.88653"
                           yFract="0.32655886"
                           z3="5.50486"
                           zFract="0.66527793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44487"
                           xFract="0.16346101"
                           y3="4.50898"
                           yFract="0.51010984"
                           z3="6.94334"
                           zFract="0.83912232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19201"
                           xFract="0.02172247"
                           y3="6.22904"
                           yFract="0.70470364"
                           z3="0.04082"
                           zFract="0.00493321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27263"
                           xFract="0.14397515"
                           y3="7.72273"
                           yFract="0.87368775"
                           z3="1.59282"
                           zFract="0.19249681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22521"
                           xFract="0.02547845"
                           y3="5.81376"
                           yFract="0.65772219"
                           z3="2.68466"
                           zFract="0.32444877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56877"
                           xFract="0.17747806"
                           y3="7.56376"
                           yFract="0.85570316"
                           z3="3.90001"
                           zFract="0.47132726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04559"
                           xFract="0.00515769"
                           y3="6.06377"
                           yFract="0.68600631"
                           z3="5.42674"
                           zFract="0.65583691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49971"
                           xFract="0.16966516"
                           y3="7.49446"
                           yFract="0.84786311"
                           z3="6.9418"
                           zFract="0.8389362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.79746"
                           xFract="0.31648219"
                           y3="8.66537"
                           yFract="0.98033048"
                           z3="0.20924"
                           zFract="0.02528725"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50815"
                           xFract="0.51001594"
                           y3="1.51056"
                           yFract="0.17089265"
                           z3="1.38088"
                           zFract="0.16688326"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25529"
                           xFract="0.36827741"
                           y3="0.11995"
                           yFract="0.01357018"
                           z3="2.73238"
                           zFract="0.33021587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64991"
                           xFract="0.52605353"
                           y3="1.5872"
                           yFract="0.17956308"
                           z3="4.38632"
                           zFract="0.5300992"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11754"
                           xFract="0.35269348"
                           y3="8.75107"
                           yFract="0.99002589"
                           z3="5.47572"
                           zFract="0.66175628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55449"
                           xFract="0.51525848"
                           y3="1.25266"
                           yFract="0.14171591"
                           z3="7.01332"
                           zFract="0.8475796"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93408"
                           xFract="0.33193828"
                           y3="2.55566"
                           yFract="0.28912688"
                           z3="8.1242"
                           zFract="0.98183259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48679"
                           xFract="0.50759944"
                           y3="4.20428"
                           yFract="0.47563853"
                           z3="1.14454"
                           zFract="0.1383209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15455"
                           xFract="0.35688049"
                           y3="2.77983"
                           yFract="0.31448768"
                           z3="2.84355"
                           zFract="0.34365108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32036"
                           xFract="0.48877089"
                           y3="4.2982"
                           yFract="0.48626388"
                           z3="4.2361"
                           zFract="0.51194469"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84165"
                           xFract="0.32148149"
                           y3="2.82411"
                           yFract="0.31949716"
                           z3="5.61307"
                           zFract="0.67835542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15732"
                           xFract="0.47032585"
                           y3="4.58156"
                           yFract="0.51832096"
                           z3="6.95301"
                           zFract="0.84029096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82718"
                           xFract="0.31984448"
                           y3="5.9978"
                           yFract="0.678543"
                           z3="0.18252"
                           zFract="0.02205806"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32965"
                           xFract="0.48982188"
                           y3="7.31987"
                           yFract="0.8281114"
                           z3="1.37163"
                           zFract="0.16576537"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99884"
                           xFract="0.33926471"
                           y3="5.76008"
                           yFract="0.65164926"
                           z3="2.58911"
                           zFract="0.31290128"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4066"
                           xFract="0.49852739"
                           y3="7.0859"
                           yFract="0.80164191"
                           z3="3.9302"
                           zFract="0.47497581"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69924"
                           xFract="0.30537037"
                           y3="6.01764"
                           yFract="0.68078754"
                           z3="5.31314"
                           zFract="0.64210803"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31815"
                           xFract="0.48852087"
                           y3="7.5237"
                           yFract="0.85117109"
                           z3="6.98081"
                           zFract="0.84365067"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85762"
                           xFract="0.66268416"
                           y3="8.63236"
                           yFract="0.97659599"
                           z3="0.40206"
                           zFract="0.04859009"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31652"
                           xFract="0.8277324"
                           y3="1.41181"
                           yFract="0.15972086"
                           z3="1.47437"
                           zFract="0.17818179"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98987"
                           xFract="0.67764586"
                           y3="0.03712"
                           yFract="0.00419946"
                           z3="2.92106"
                           zFract="0.35301838"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34928"
                           xFract="0.83143861"
                           y3="1.67259"
                           yFract="0.18922342"
                           z3="4.27758"
                           zFract="0.51695767"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87758"
                           xFract="0.66494227"
                           y3="8.61284"
                           yFract="0.97438765"
                           z3="5.47609"
                           zFract="0.661801"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16652"
                           xFract="0.81076261"
                           y3="1.28362"
                           yFract="0.14521847"
                           z3="6.93363"
                           zFract="0.83794884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07923"
                           xFract="0.68775534"
                           y3="2.92584"
                           yFract="0.33100608"
                           z3="0.10147"
                           zFract="0.01226294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55909"
                           xFract="0.85517483"
                           y3="4.70771"
                           yFract="0.53259256"
                           z3="1.13463"
                           zFract="0.13712325"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00014"
                           xFract="0.67880773"
                           y3="3.16622"
                           yFract="0.35820074"
                           z3="2.64117"
                           zFract="0.31919288"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.11364"
                           xFract="0.80478019"
                           y3="4.58705"
                           yFract="0.51894206"
                           z3="4.23578"
                           zFract="0.51190602"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07074"
                           xFract="0.68679484"
                           y3="3.20227"
                           yFract="0.36227915"
                           z3="5.85203"
                           zFract="0.70723441"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.72638"
                           xFract="0.87410068"
                           y3="4.36452"
                           yFract="0.4937668"
                           z3="6.90504"
                           zFract="0.83449365"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92503"
                           xFract="0.67031038"
                           y3="5.84363"
                           yFract="0.66110144"
                           z3="8.14031"
                           zFract="0.98377953"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36441"
                           xFract="0.8331503"
                           y3="7.26327"
                           yFract="0.82170813"
                           z3="1.38978"
                           zFract="0.16795885"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69263"
                           xFract="0.64401851"
                           y3="5.87451"
                           yFract="0.66459496"
                           z3="2.52511"
                           zFract="0.3051667"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2950"
                           xFract="0.8252978"
                           y3="7.17388"
                           yFract="0.81159526"
                           z3="4.06486"
                           zFract="0.49124985"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75444"
                           xFract="0.6510112"
                           y3="6.11525"
                           yFract="0.69183035"
                           z3="5.64547"
                           zFract="0.68227105"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45837"
                           xFract="0.84378018"
                           y3="7.32248"
                           yFract="0.82840667"
                           z3="6.91747"
                           zFract="0.83599585"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;;s2;;s4;s4s6s10;s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s25s28;s25s29;s8s13s19s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s7s24;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.470">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80942"
                           xFract="0.99662714"
                           y3="0.03645"
                           yFract="0.00412366"
                           z3="8.2049"
                           zFract="0.99158542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38534"
                           xFract="0.15672626"
                           y3="1.55139"
                           yFract="0.17551182"
                           z3="1.63719"
                           zFract="0.19785905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61714"
                           xFract="0.97487412"
                           y3="0.23299"
                           yFract="0.02635862"
                           z3="2.77872"
                           zFract="0.33581619"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40666"
                           xFract="0.15913823"
                           y3="1.57172"
                           yFract="0.1778118"
                           z3="3.94161"
                           zFract="0.47635474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74775"
                           xFract="0.98965029"
                           y3="0.01953"
                           yFract="0.00220947"
                           z3="5.30245"
                           zFract="0.64081611"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3224"
                           xFract="0.14960573"
                           y3="1.21106"
                           yFract="0.13700962"
                           z3="6.52273"
                           zFract="0.78829041"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80006"
                           xFract="0.99556822"
                           y3="2.7653"
                           yFract="0.31284387"
                           z3="8.16841"
                           zFract="0.9871755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60728"
                           xFract="0.18183477"
                           y3="4.1856"
                           yFract="0.47352522"
                           z3="1.32074"
                           zFract="0.15961517"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56112"
                           xFract="0.96853647"
                           y3="3.14654"
                           yFract="0.3559743"
                           z3="2.80111"
                           zFract="0.33852208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55037"
                           xFract="0.17539643"
                           y3="4.16372"
                           yFract="0.47104989"
                           z3="4.00302"
                           zFract="0.48377631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05718"
                           xFract="0.00646889"
                           y3="2.86645"
                           yFract="0.32428717"
                           z3="5.51421"
                           zFract="0.66640791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43883"
                           xFract="0.16277769"
                           y3="4.52457"
                           yFract="0.51187357"
                           z3="6.93503"
                           zFract="0.83811803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18197"
                           xFract="0.02058663"
                           y3="6.2325"
                           yFract="0.70509507"
                           z3="0.03493"
                           zFract="0.00422139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26916"
                           xFract="0.14358259"
                           y3="7.71104"
                           yFract="0.87236523"
                           z3="1.58079"
                           zFract="0.19104295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23435"
                           xFract="0.02651248"
                           y3="5.81303"
                           yFract="0.6576396"
                           z3="2.68604"
                           zFract="0.32461555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55909"
                           xFract="0.17638294"
                           y3="7.56124"
                           yFract="0.85541806"
                           z3="3.90615"
                           zFract="0.4720693"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05059"
                           xFract="0.00572335"
                           y3="6.06738"
                           yFract="0.68641472"
                           z3="5.4396"
                           zFract="0.65739108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52163"
                           xFract="0.17214502"
                           y3="7.50681"
                           yFract="0.84926029"
                           z3="6.95042"
                           zFract="0.83997796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.77651"
                           xFract="0.31411208"
                           y3="8.6730"
                           yFract="0.98119367"
                           z3="0.22032"
                           zFract="0.0266263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51347"
                           xFract="0.5106178"
                           y3="1.52157"
                           yFract="0.17213823"
                           z3="1.3747"
                           zFract="0.16613639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25201"
                           xFract="0.36790633"
                           y3="0.12865"
                           yFract="0.01455443"
                           z3="2.73617"
                           zFract="0.3306739"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6532"
                           xFract="0.52642574"
                           y3="1.59275"
                           yFract="0.18019096"
                           z3="4.38395"
                           zFract="0.52981278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11661"
                           xFract="0.35258826"
                           y3="8.75036"
                           yFract="0.98994556"
                           z3="5.47658"
                           zFract="0.66186021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53443"
                           xFract="0.51298905"
                           y3="1.24959"
                           yFract="0.14136859"
                           z3="7.01177"
                           zFract="0.84739228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94688"
                           xFract="0.33338637"
                           y3="2.56605"
                           yFract="0.29030232"
                           z3="8.11642"
                           zFract="0.98089236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48903"
                           xFract="0.50785286"
                           y3="4.2078"
                           yFract="0.47603675"
                           z3="1.15889"
                           zFract="0.14005514"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15509"
                           xFract="0.35694158"
                           y3="2.77336"
                           yFract="0.31375571"
                           z3="2.85437"
                           zFract="0.3449587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32173"
                           xFract="0.48892588"
                           y3="4.30013"
                           yFract="0.48648223"
                           z3="4.23084"
                           zFract="0.511309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83769"
                           xFract="0.32103349"
                           y3="2.82241"
                           yFract="0.31930484"
                           z3="5.62463"
                           zFract="0.67975248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16035"
                           xFract="0.47066864"
                           y3="4.57444"
                           yFract="0.51751546"
                           z3="6.96583"
                           zFract="0.8418403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84674"
                           xFract="0.32205734"
                           y3="5.98419"
                           yFract="0.67700327"
                           z3="0.17669"
                           zFract="0.02135349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.32111"
                           xFract="0.48885574"
                           y3="7.30512"
                           yFract="0.8264427"
                           z3="1.37154"
                           zFract="0.1657545"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00241"
                           xFract="0.33966859"
                           y3="5.75848"
                           yFract="0.65146825"
                           z3="2.60591"
                           zFract="0.31493161"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40875"
                           xFract="0.49877062"
                           y3="7.08522"
                           yFract="0.80156498"
                           z3="3.92144"
                           zFract="0.47391714"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71066"
                           xFract="0.30666234"
                           y3="6.01163"
                           yFract="0.68010761"
                           z3="5.3076"
                           zFract="0.6414385"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32526"
                           xFract="0.48932523"
                           y3="7.53418"
                           yFract="0.85235671"
                           z3="6.98073"
                           zFract="0.843641"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84899"
                           xFract="0.66170783"
                           y3="8.63753"
                           yFract="0.97718088"
                           z3="0.39973"
                           zFract="0.0483085"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31378"
                           xFract="0.82742242"
                           y3="1.41609"
                           yFract="0.16020507"
                           z3="1.45512"
                           zFract="0.17585538"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98538"
                           xFract="0.6771379"
                           y3="0.0405"
                           yFract="0.00458185"
                           z3="2.93789"
                           zFract="0.35505233"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34926"
                           xFract="0.83143635"
                           y3="1.68401"
                           yFract="0.19051539"
                           z3="4.27226"
                           zFract="0.51631473"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87078"
                           xFract="0.66417297"
                           y3="8.60558"
                           yFract="0.97356632"
                           z3="5.46856"
                           zFract="0.66089097"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16377"
                           xFract="0.81045149"
                           y3="1.28328"
                           yFract="0.14518001"
                           z3="6.92748"
                           zFract="0.83720559"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09292"
                           xFract="0.68930411"
                           y3="2.92388"
                           yFract="0.33078434"
                           z3="0.12238"
                           zFract="0.01478997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55808"
                           xFract="0.85506057"
                           y3="4.70774"
                           yFract="0.53259595"
                           z3="1.14591"
                           zFract="0.13848647"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00887"
                           xFract="0.67979537"
                           y3="3.16422"
                           yFract="0.35797448"
                           z3="2.63092"
                           zFract="0.31795414"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.11052"
                           xFract="0.80442722"
                           y3="4.59184"
                           yFract="0.51948396"
                           z3="4.24136"
                           zFract="0.51258038"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06567"
                           xFract="0.68622127"
                           y3="3.19172"
                           yFract="0.36108561"
                           z3="5.85673"
                           zFract="0.70780242"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.70738"
                           xFract="0.87195117"
                           y3="4.3643"
                           yFract="0.49374191"
                           z3="6.89217"
                           zFract="0.83293828"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92876"
                           xFract="0.67073237"
                           y3="5.85418"
                           yFract="0.66229498"
                           z3="8.12711"
                           zFract="0.98218428"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36941"
                           xFract="0.83371596"
                           y3="7.26596"
                           yFract="0.82201245"
                           z3="1.38563"
                           zFract="0.16745731"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69132"
                           xFract="0.64387031"
                           y3="5.86811"
                           yFract="0.66387091"
                           z3="2.51474"
                           zFract="0.30391346"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29591"
                           xFract="0.82540075"
                           y3="7.18059"
                           yFract="0.81235437"
                           z3="4.05364"
                           zFract="0.48989388"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.76245"
                           xFract="0.65191739"
                           y3="6.13049"
                           yFract="0.69355448"
                           z3="5.65934"
                           zFract="0.68394728"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46338"
                           xFract="0.84434697"
                           y3="7.32338"
                           yFract="0.82850849"
                           z3="6.93756"
                           zFract="0.83842379"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s13s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s25s28;s25s29;s8s13s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s7s24;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.471">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81041"
                           xFract="0.99673914"
                           y3="0.02919"
                           yFract="0.00330232"
                           z3="8.20167"
                           zFract="0.99119506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37352"
                           xFract="0.15538904"
                           y3="1.55101"
                           yFract="0.17546883"
                           z3="1.63489"
                           zFract="0.19758109"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61817"
                           xFract="0.97499065"
                           y3="0.22957"
                           yFract="0.02597171"
                           z3="2.77735"
                           zFract="0.33565062"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4028"
                           xFract="0.15870154"
                           y3="1.56634"
                           yFract="0.17720315"
                           z3="3.93459"
                           zFract="0.47550635"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74137"
                           xFract="0.98892851"
                           y3="0.00416"
                           yFract="0.00047063"
                           z3="5.30818"
                           zFract="0.6415086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32095"
                           xFract="0.14944169"
                           y3="1.20943"
                           yFract="0.13682521"
                           z3="6.52042"
                           zFract="0.78801124"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79108"
                           xFract="0.9945523"
                           y3="2.76117"
                           yFract="0.31237663"
                           z3="8.1680"
                           zFract="0.98712595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61244"
                           xFract="0.18241853"
                           y3="4.19012"
                           yFract="0.47403658"
                           z3="1.31277"
                           zFract="0.15865198"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56436"
                           xFract="0.96890302"
                           y3="3.13583"
                           yFract="0.35476266"
                           z3="2.79685"
                           zFract="0.33800725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55998"
                           xFract="0.17648363"
                           y3="4.16426"
                           yFract="0.47111098"
                           z3="3.9886"
                           zFract="0.48203361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05976"
                           xFract="0.00676077"
                           y3="2.84738"
                           yFract="0.32212974"
                           z3="5.52364"
                           zFract="0.66754755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43308"
                           xFract="0.16212718"
                           y3="4.53988"
                           yFract="0.51360562"
                           z3="6.92673"
                           zFract="0.83711495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17242"
                           xFract="0.01950622"
                           y3="6.2341"
                           yFract="0.70527609"
                           z3="0.02923"
                           zFract="0.00353253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26605"
                           xFract="0.14323075"
                           y3="7.69822"
                           yFract="0.87091488"
                           z3="1.56891"
                           zFract="0.18960722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24317"
                           xFract="0.0275103"
                           y3="5.81217"
                           yFract="0.65754231"
                           z3="2.68815"
                           zFract="0.32487055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54905"
                           xFract="0.1752471"
                           y3="7.55886"
                           yFract="0.85514881"
                           z3="3.91309"
                           zFract="0.47290802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05652"
                           xFract="0.00639422"
                           y3="6.07028"
                           yFract="0.6867428"
                           z3="5.45226"
                           zFract="0.65892107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54381"
                           xFract="0.17465428"
                           y3="7.51902"
                           yFract="0.85064163"
                           z3="6.95715"
                           zFract="0.84079129"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.75656"
                           xFract="0.31185509"
                           y3="8.6834"
                           yFract="0.98237025"
                           z3="0.23062"
                           zFract="0.02787108"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51948"
                           xFract="0.51129773"
                           y3="1.53281"
                           yFract="0.17340983"
                           z3="1.3681"
                           zFract="0.16533876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24789"
                           xFract="0.36744023"
                           y3="0.13744"
                           yFract="0.01554886"
                           z3="2.74106"
                           zFract="0.33126487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65675"
                           xFract="0.52682735"
                           y3="1.59875"
                           yFract="0.18086976"
                           z3="4.38146"
                           zFract="0.52951186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11512"
                           xFract="0.3524197"
                           y3="8.75039"
                           yFract="0.98994896"
                           z3="5.47597"
                           zFract="0.66178649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51489"
                           xFract="0.51077845"
                           y3="1.24669"
                           yFract="0.14104051"
                           z3="7.00991"
                           zFract="0.84716749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95857"
                           xFract="0.33470889"
                           y3="2.57739"
                           yFract="0.29158524"
                           z3="8.10892"
                           zFract="0.97998596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48942"
                           xFract="0.50789698"
                           y3="4.21216"
                           yFract="0.47653001"
                           z3="1.17345"
                           zFract="0.14181476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15568"
                           xFract="0.35700833"
                           y3="2.76727"
                           yFract="0.31306674"
                           z3="2.86451"
                           zFract="0.34618415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32394"
                           xFract="0.4891759"
                           y3="4.30288"
                           yFract="0.48679334"
                           z3="4.22614"
                           zFract="0.510741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83434"
                           xFract="0.3206545"
                           y3="2.82092"
                           yFract="0.31913627"
                           z3="5.63617"
                           zFract="0.68114712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16345"
                           xFract="0.47101935"
                           y3="4.56678"
                           yFract="0.51664887"
                           z3="6.97802"
                           zFract="0.84331349"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86564"
                           xFract="0.32419553"
                           y3="5.97036"
                           yFract="0.67543866"
                           z3="0.16998"
                           zFract="0.02054256"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.31271"
                           xFract="0.48790543"
                           y3="7.29042"
                           yFract="0.82477966"
                           z3="1.37176"
                           zFract="0.16578108"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0048"
                           xFract="0.33993898"
                           y3="5.75618"
                           yFract="0.65120805"
                           z3="2.62333"
                           zFract="0.31703687"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41061"
                           xFract="0.49898105"
                           y3="7.08638"
                           yFract="0.80169621"
                           z3="3.91399"
                           zFract="0.47301678"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7226"
                           xFract="0.30801313"
                           y3="6.00501"
                           yFract="0.67935868"
                           z3="5.3028"
                           zFract="0.64085841"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33248"
                           xFract="0.49014205"
                           y3="7.5433"
                           yFract="0.85338848"
                           z3="6.98177"
                           zFract="0.84376669"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84083"
                           xFract="0.66078467"
                           y3="8.64386"
                           yFract="0.97789701"
                           z3="0.39497"
                           zFract="0.04773324"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31067"
                           xFract="0.82707058"
                           y3="1.42142"
                           yFract="0.16080806"
                           z3="1.43461"
                           zFract="0.17337668"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9801"
                           xFract="0.67654056"
                           y3="0.04362"
                           yFract="0.00493482"
                           z3="2.95449"
                           zFract="0.35705849"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3475"
                           xFract="0.83123723"
                           y3="1.69515"
                           yFract="0.19177568"
                           z3="4.26669"
                           zFract="0.51564158"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86422"
                           xFract="0.66343083"
                           y3="8.59872"
                           yFract="0.97279023"
                           z3="5.46076"
                           zFract="0.65994832"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16131"
                           xFract="0.81017319"
                           y3="1.28276"
                           yFract="0.14512118"
                           z3="6.92107"
                           zFract="0.83643092"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10687"
                           xFract="0.6908823"
                           y3="2.92232"
                           yFract="0.33060785"
                           z3="0.14183"
                           zFract="0.01714056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55686"
                           xFract="0.85492254"
                           y3="4.70667"
                           yFract="0.5324749"
                           z3="1.15788"
                           zFract="0.13993308"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.01752"
                           xFract="0.68077396"
                           y3="3.16172"
                           yFract="0.35769165"
                           z3="2.6214"
                           zFract="0.31680362"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.10832"
                           xFract="0.80417833"
                           y3="4.59719"
                           yFract="0.52008921"
                           z3="4.24683"
                           zFract="0.51324144"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05861"
                           xFract="0.68542255"
                           y3="3.1803"
                           yFract="0.35979364"
                           z3="5.86092"
                           zFract="0.70830879"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.68799"
                           xFract="0.86975754"
                           y3="4.3665"
                           yFract="0.4939908"
                           z3="6.87972"
                           zFract="0.83143366"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93184"
                           xFract="0.67108081"
                           y3="5.86496"
                           yFract="0.66351455"
                           z3="8.11401"
                           zFract="0.9806011"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37523"
                           xFract="0.83437438"
                           y3="7.26863"
                           yFract="0.82231451"
                           z3="1.38262"
                           zFract="0.16709355"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69171"
                           xFract="0.64391443"
                           y3="5.85981"
                           yFract="0.66293192"
                           z3="2.50449"
                           zFract="0.30267471"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29718"
                           xFract="0.82554443"
                           y3="7.18727"
                           yFract="0.8131101"
                           z3="4.04171"
                           zFract="0.48845211"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77056"
                           xFract="0.65283489"
                           y3="6.14414"
                           yFract="0.69509873"
                           z3="5.67321"
                           zFract="0.68562351"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46772"
                           xFract="0.84483796"
                           y3="7.32511"
                           yFract="0.82870421"
                           z3="6.95729"
                           zFract="0.84080821"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s34;s23;s32;s3s9;s3s20s22s38;s3s5s9s39;s34s36;s1s5s7s24;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s47;s30s36s48;s37s44;s26s32s34s44s46s50;s41s46s50s51;s30s34s36s41s46s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.472">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81127"
                           xFract="0.99683643"
                           y3="0.02272"
                           yFract="0.00257036"
                           z3="8.19914"
                           zFract="0.99088931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3620"
                           xFract="0.15408576"
                           y3="1.5508"
                           yFract="0.17544508"
                           z3="1.63041"
                           zFract="0.19703967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61914"
                           xFract="0.97510039"
                           y3="0.22433"
                           yFract="0.0253789"
                           z3="2.77733"
                           zFract="0.3356482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3993"
                           xFract="0.15830558"
                           y3="1.56021"
                           yFract="0.17650965"
                           z3="3.92933"
                           zFract="0.47487067"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73385"
                           xFract="0.98807776"
                           y3="8.82641"
                           yFract="0.99854925"
                           z3="5.31357"
                           zFract="0.64215999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32119"
                           xFract="0.14946884"
                           y3="1.20809"
                           yFract="0.13667362"
                           z3="6.52052"
                           zFract="0.78802332"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78289"
                           xFract="0.99362575"
                           y3="2.75654"
                           yFract="0.31185283"
                           z3="8.16813"
                           zFract="0.98714166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61713"
                           xFract="0.18294912"
                           y3="4.19421"
                           yFract="0.47449929"
                           z3="1.30456"
                           zFract="0.15765977"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.56806"
                           xFract="0.9693216"
                           y3="3.12521"
                           yFract="0.3535612"
                           z3="2.79196"
                           zFract="0.33741628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56954"
                           xFract="0.17756517"
                           y3="4.1657"
                           yFract="0.47127389"
                           z3="3.97478"
                           zFract="0.48036343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06225"
                           xFract="0.00704247"
                           y3="2.82954"
                           yFract="0.32011147"
                           z3="5.53312"
                           zFract="0.66869323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42759"
                           xFract="0.16150609"
                           y3="4.55481"
                           yFract="0.51529468"
                           z3="6.91846"
                           zFract="0.8361155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16355"
                           xFract="0.01850274"
                           y3="6.23374"
                           yFract="0.70523536"
                           z3="0.02368"
                           zFract="0.0028618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26327"
                           xFract="0.14291624"
                           y3="7.68426"
                           yFract="0.86933556"
                           z3="1.55746"
                           zFract="0.18822345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25161"
                           xFract="0.02846514"
                           y3="5.81114"
                           yFract="0.65742578"
                           z3="2.69096"
                           zFract="0.32521014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53871"
                           xFract="0.17407731"
                           y3="7.55663"
                           yFract="0.85489652"
                           z3="3.92075"
                           zFract="0.47383375"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06326"
                           xFract="0.00715673"
                           y3="6.07257"
                           yFract="0.68700188"
                           z3="5.46464"
                           zFract="0.66041723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56612"
                           xFract="0.17717826"
                           y3="7.5308"
                           yFract="0.85197433"
                           z3="6.96194"
                           zFract="0.84137018"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.73793"
                           xFract="0.30974745"
                           y3="8.69663"
                           yFract="0.98386698"
                           z3="0.24017"
                           zFract="0.02902523"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52608"
                           xFract="0.5120444"
                           y3="1.54418"
                           yFract="0.17469614"
                           z3="1.36122"
                           zFract="0.16450729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24298"
                           xFract="0.36688475"
                           y3="0.14625"
                           yFract="0.01654555"
                           z3="2.74696"
                           zFract="0.3319779"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66054"
                           xFract="0.52725612"
                           y3="1.60519"
                           yFract="0.18159833"
                           z3="4.37891"
                           zFract="0.52920368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1131"
                           xFract="0.35219117"
                           y3="8.75115"
                           yFract="0.99003494"
                           z3="5.47381"
                           zFract="0.66152545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49603"
                           xFract="0.50864478"
                           y3="1.24395"
                           yFract="0.14073053"
                           z3="7.00772"
                           zFract="0.84690282"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96902"
                           xFract="0.33589112"
                           y3="2.58973"
                           yFract="0.29298129"
                           z3="8.10186"
                           zFract="0.97913274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48795"
                           xFract="0.50773068"
                           y3="4.21729"
                           yFract="0.47711037"
                           z3="1.1881"
                           zFract="0.14358525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15631"
                           xFract="0.3570796"
                           y3="2.76153"
                           yFract="0.31241736"
                           z3="2.87385"
                           zFract="0.34731292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32705"
                           xFract="0.48952774"
                           y3="4.30643"
                           yFract="0.48719496"
                           z3="4.22205"
                           zFract="0.51024671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83161"
                           xFract="0.32034565"
                           y3="2.8197"
                           yFract="0.31899825"
                           z3="5.64753"
                           zFract="0.68252001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1667"
                           xFract="0.47138703"
                           y3="4.55854"
                           yFract="0.51571666"
                           z3="6.98945"
                           zFract="0.84469484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88376"
                           xFract="0.32624548"
                           y3="5.95634"
                           yFract="0.67385255"
                           z3="0.16241"
                           zFract="0.01962771"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.30448"
                           xFract="0.48697435"
                           y3="7.27607"
                           yFract="0.82315622"
                           z3="1.37223"
                           zFract="0.16583788"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00594"
                           xFract="0.34006795"
                           y3="5.75314"
                           yFract="0.65086413"
                           z3="2.64122"
                           zFract="0.31919892"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41228"
                           xFract="0.49916998"
                           y3="7.08937"
                           yFract="0.80203447"
                           z3="3.90791"
                           zFract="0.472282"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73501"
                           xFract="0.3094171"
                           y3="5.99786"
                           yFract="0.67854979"
                           z3="5.29876"
                           zFract="0.64037016"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33965"
                           xFract="0.4909532"
                           y3="7.55109"
                           yFract="0.85426977"
                           z3="6.98401"
                           zFract="0.8440374"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83312"
                           xFract="0.65991242"
                           y3="8.6512"
                           yFract="0.9787274"
                           z3="0.38793"
                           zFract="0.04688244"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30742"
                           xFract="0.8267029"
                           y3="1.42743"
                           yFract="0.16148798"
                           z3="1.4132"
                           zFract="0.17078923"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97407"
                           xFract="0.67585838"
                           y3="0.04655"
                           yFract="0.00526629"
                           z3="2.97058"
                           zFract="0.35900301"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34402"
                           xFract="0.83084353"
                           y3="1.70588"
                           yFract="0.19298958"
                           z3="4.26091"
                           zFract="0.51494305"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85795"
                           xFract="0.66272149"
                           y3="8.59238"
                           yFract="0.97207297"
                           z3="5.45274"
                           zFract="0.65897908"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15911"
                           xFract="0.8099243"
                           y3="1.28198"
                           yFract="0.14503294"
                           z3="6.91443"
                           zFract="0.83562846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1209"
                           xFract="0.69246954"
                           y3="2.92137"
                           yFract="0.33050038"
                           z3="0.15952"
                           zFract="0.01927844"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55544"
                           xFract="0.8547619"
                           y3="4.7046"
                           yFract="0.53224072"
                           z3="1.17042"
                           zFract="0.14144857"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.0261"
                           xFract="0.68174463"
                           y3="3.15878"
                           yFract="0.35735904"
                           z3="2.61279"
                           zFract="0.31576308"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.10701"
                           xFract="0.80403012"
                           y3="4.60302"
                           yFract="0.52074877"
                           z3="4.25216"
                           zFract="0.51388559"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04948"
                           xFract="0.68438966"
                           y3="3.16801"
                           yFract="0.35840325"
                           z3="5.86455"
                           zFract="0.70874749"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.66841"
                           xFract="0.86754242"
                           y3="4.37106"
                           yFract="0.49450668"
                           z3="6.86778"
                           zFract="0.82999068"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93428"
                           xFract="0.67135685"
                           y3="5.87584"
                           yFract="0.66474542"
                           z3="8.10125"
                           zFract="0.97905902"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38174"
                           xFract="0.83511087"
                           y3="7.27134"
                           yFract="0.8226211"
                           z3="1.38081"
                           zFract="0.1668748"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69384"
                           xFract="0.6441554"
                           y3="5.84968"
                           yFract="0.66178589"
                           z3="2.49448"
                           zFract="0.30146498"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29886"
                           xFract="0.82573449"
                           y3="7.19376"
                           yFract="0.81384432"
                           z3="4.02916"
                           zFract="0.48693541"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77875"
                           xFract="0.65376144"
                           y3="6.15612"
                           yFract="0.69645405"
                           z3="5.68689"
                           zFract="0.68727677"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47127"
                           xFract="0.84523958"
                           y3="7.32776"
                           yFract="0.82900401"
                           z3="6.97645"
                           zFract="0.84312375"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s33s34;s23;s32;s3s9;s3s20s22s38;s3s9s22s39;s34s36;s1s7s24;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s46s50;s5s41s46s50s51;s30s34s36s41s46s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.473">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81203"
                           xFract="0.99692241"
                           y3="0.01715"
                           yFract="0.00194021"
                           z3="8.19731"
                           zFract="0.99066815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.35086"
                           xFract="0.15282547"
                           y3="1.55081"
                           yFract="0.17544621"
                           z3="1.62373"
                           zFract="0.19623237"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61987"
                           xFract="0.97518297"
                           y3="0.21738"
                           yFract="0.02459263"
                           z3="2.77851"
                           zFract="0.33579081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39615"
                           xFract="0.15794922"
                           y3="1.55337"
                           yFract="0.17573583"
                           z3="3.92594"
                           zFract="0.47446098"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72523"
                           xFract="0.98710256"
                           y3="8.80799"
                           yFract="0.99646536"
                           z3="5.31862"
                           zFract="0.6427703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3231"
                           xFract="0.14968492"
                           y3="1.20689"
                           yFract="0.13653786"
                           z3="6.52304"
                           zFract="0.78832787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7755"
                           xFract="0.9927897"
                           y3="2.75158"
                           yFract="0.3112917"
                           z3="8.16869"
                           zFract="0.98720934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62133"
                           xFract="0.18342428"
                           y3="4.19786"
                           yFract="0.47491222"
                           z3="1.29614"
                           zFract="0.15664219"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57224"
                           xFract="0.9697945"
                           y3="3.11475"
                           yFract="0.35237784"
                           z3="2.78644"
                           zFract="0.33674917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57895"
                           xFract="0.17862974"
                           y3="4.16793"
                           yFract="0.47152618"
                           z3="3.96169"
                           zFract="0.47878146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06458"
                           xFract="0.00730606"
                           y3="2.81313"
                           yFract="0.31825497"
                           z3="5.54259"
                           zFract="0.66983771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42237"
                           xFract="0.16091554"
                           y3="4.56925"
                           yFract="0.51692831"
                           z3="6.91026"
                           zFract="0.83512451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15553"
                           xFract="0.01759542"
                           y3="6.2313"
                           yFract="0.70495932"
                           z3="0.01823"
                           zFract="0.00220315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26081"
                           xFract="0.14263793"
                           y3="7.66913"
                           yFract="0.86762387"
                           z3="1.54665"
                           zFract="0.18691704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25962"
                           xFract="0.02937133"
                           y3="5.80991"
                           yFract="0.65728663"
                           z3="2.69446"
                           zFract="0.32563313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52813"
                           xFract="0.17288037"
                           y3="7.55456"
                           yFract="0.85466234"
                           z3="3.92902"
                           zFract="0.4748332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07071"
                           xFract="0.00799956"
                           y3="6.07434"
                           yFract="0.68720212"
                           z3="5.47669"
                           zFract="0.66187351"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58841"
                           xFract="0.17969997"
                           y3="7.54188"
                           yFract="0.85322783"
                           z3="6.96478"
                           zFract="0.8417134"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.72095"
                           xFract="0.30782646"
                           y3="8.71277"
                           yFract="0.98569293"
                           z3="0.24904"
                           zFract="0.03009719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53312"
                           xFract="0.51284085"
                           y3="1.55557"
                           yFract="0.17598472"
                           z3="1.35417"
                           zFract="0.16365528"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23735"
                           xFract="0.36624782"
                           y3="0.15505"
                           yFract="0.01754111"
                           z3="2.75374"
                           zFract="0.33279728"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66454"
                           xFract="0.52770865"
                           y3="1.61206"
                           yFract="0.18237554"
                           z3="4.37637"
                           zFract="0.52889672"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11059"
                           xFract="0.35190721"
                           y3="8.75263"
                           yFract="0.99020237"
                           z3="5.47001"
                           zFract="0.66106621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47796"
                           xFract="0.50660049"
                           y3="1.24134"
                           yFract="0.14043525"
                           z3="7.00516"
                           zFract="0.84659344"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97812"
                           xFract="0.33692062"
                           y3="2.60308"
                           yFract="0.2944916"
                           z3="8.09538"
                           zFract="0.97834962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48466"
                           xFract="0.50735847"
                           y3="4.22309"
                           yFract="0.47776654"
                           z3="1.20274"
                           zFract="0.14535454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15699"
                           xFract="0.35715653"
                           y3="2.75611"
                           yFract="0.31180419"
                           z3="2.8823"
                           zFract="0.34833412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33111"
                           xFract="0.48998706"
                           y3="4.31069"
                           yFract="0.4876769"
                           z3="4.21863"
                           zFract="0.50983339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8295"
                           xFract="0.32010694"
                           y3="2.81881"
                           yFract="0.31889756"
                           z3="5.65856"
                           zFract="0.68385301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1702"
                           xFract="0.47178299"
                           y3="4.54971"
                           yFract="0.51471771"
                           z3="7.00003"
                           zFract="0.84597346"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90093"
                           xFract="0.32818796"
                           y3="5.94219"
                           yFract="0.67225173"
                           z3="0.15403"
                           zFract="0.01861496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.29649"
                           xFract="0.48607043"
                           y3="7.26235"
                           yFract="0.82160405"
                           z3="1.3729"
                           zFract="0.16591886"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00572"
                           xFract="0.34004306"
                           y3="5.74938"
                           yFract="0.65043875"
                           z3="2.65939"
                           zFract="0.32139482"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41387"
                           xFract="0.49934986"
                           y3="7.09414"
                           yFract="0.80257411"
                           z3="3.90323"
                           zFract="0.47171641"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74786"
                           xFract="0.31087085"
                           y3="5.99023"
                           yFract="0.67768659"
                           z3="5.29552"
                           zFract="0.6399786"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34663"
                           xFract="0.49174286"
                           y3="7.55758"
                           yFract="0.855004"
                           z3="6.98752"
                           zFract="0.8444616"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82585"
                           xFract="0.65908995"
                           y3="8.65936"
                           yFract="0.97965055"
                           z3="0.37882"
                           zFract="0.04578147"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30424"
                           xFract="0.82634314"
                           y3="1.43367"
                           yFract="0.16219393"
                           z3="1.39128"
                           zFract="0.16814013"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96735"
                           xFract="0.67509813"
                           y3="0.04939"
                           yFract="0.00558759"
                           z3="2.98591"
                           zFract="0.36085569"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3389"
                           xFract="0.8302643"
                           y3="1.71608"
                           yFract="0.19414353"
                           z3="4.25497"
                           zFract="0.51422518"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85205"
                           xFract="0.66205401"
                           y3="8.58665"
                           yFract="0.97142473"
                           z3="5.44457"
                           zFract="0.65799171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15714"
                           xFract="0.80970143"
                           y3="1.28091"
                           yFract="0.14491189"
                           z3="6.90758"
                           zFract="0.83480062"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1348"
                           xFract="0.69404208"
                           y3="2.92124"
                           yFract="0.33048567"
                           z3="0.17516"
                           zFract="0.02116858"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55385"
                           xFract="0.85458202"
                           y3="4.70161"
                           yFract="0.53190246"
                           z3="1.18343"
                           zFract="0.14302087"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03461"
                           xFract="0.68270739"
                           y3="3.15544"
                           yFract="0.35698118"
                           z3="2.60525"
                           zFract="0.31485185"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.10659"
                           xFract="0.80398261"
                           y3="4.60927"
                           yFract="0.52145585"
                           z3="4.25735"
                           zFract="0.51451281"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03825"
                           xFract="0.68311919"
                           y3="3.15491"
                           yFract="0.35692122"
                           z3="5.86757"
                           zFract="0.70911246"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.64879"
                           xFract="0.86532277"
                           y3="4.3779"
                           yFract="0.4952805"
                           z3="6.85643"
                           zFract="0.828619"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93604"
                           xFract="0.67155597"
                           y3="5.88668"
                           yFract="0.66597177"
                           z3="8.08907"
                           zFract="0.97758703"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38878"
                           xFract="0.83590732"
                           y3="7.27417"
                           yFract="0.82294127"
                           z3="1.3802"
                           zFract="0.16680108"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69774"
                           xFract="0.64459662"
                           y3="5.8379"
                           yFract="0.66045319"
                           z3="2.48482"
                           zFract="0.30029754"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30099"
                           xFract="0.82597546"
                           y3="7.19991"
                           yFract="0.81454008"
                           z3="4.01605"
                           zFract="0.48535102"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7870"
                           xFract="0.65469478"
                           y3="6.16636"
                           yFract="0.69761252"
                           z3="5.70018"
                           zFract="0.68888291"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47391"
                           xFract="0.84553825"
                           y3="7.33144"
                           yFract="0.82942033"
                           z3="6.99482"
                           zFract="0.84534382"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s17s18s28s30s33s34;s23;s32;s3s9;s3s20s22s38;s3s9s22s39;s34s36;s1s7s24;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s46s50;s5s41s46s50s51;s30s34s36s41s46s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.474">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81275"
                           xFract="0.99700387"
                           y3="0.01258"
                           yFract="0.0014232"
                           z3="8.19619"
                           zFract="0.99053279"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34016"
                           xFract="0.15161496"
                           y3="1.55106"
                           yFract="0.17547449"
                           z3="1.6149"
                           zFract="0.19516524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62024"
                           xFract="0.97522483"
                           y3="0.20885"
                           yFract="0.02362761"
                           z3="2.78076"
                           zFract="0.33606273"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39334"
                           xFract="0.15763131"
                           y3="1.54583"
                           yFract="0.17488281"
                           z3="3.92446"
                           zFract="0.47428211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71556"
                           xFract="0.98600857"
                           y3="8.78833"
                           yFract="0.99424119"
                           z3="5.3234"
                           zFract="0.64334798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32665"
                           xFract="0.15008654"
                           y3="1.20566"
                           yFract="0.1363987"
                           z3="6.52795"
                           zFract="0.78892126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76894"
                           xFract="0.99204756"
                           y3="2.74646"
                           yFract="0.31071246"
                           z3="8.16956"
                           zFract="0.98731448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62503"
                           xFract="0.18384286"
                           y3="4.20106"
                           yFract="0.47527424"
                           z3="1.28753"
                           zFract="0.15560165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57694"
                           xFract="0.97032622"
                           y3="3.10455"
                           yFract="0.35122389"
                           z3="2.78034"
                           zFract="0.33601197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58811"
                           xFract="0.17966603"
                           y3="4.17085"
                           yFract="0.47185652"
                           z3="3.94949"
                           zFract="0.47730706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0667"
                           xFract="0.0075459"
                           y3="2.79834"
                           yFract="0.31658175"
                           z3="5.55199"
                           zFract="0.67097373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41742"
                           xFract="0.16035553"
                           y3="4.5831"
                           yFract="0.51849518"
                           z3="6.90218"
                           zFract="0.83414801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14854"
                           xFract="0.01680462"
                           y3="6.22671"
                           yFract="0.70444004"
                           z3="0.01284"
                           zFract="0.00155175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25869"
                           xFract="0.14239809"
                           y3="7.65284"
                           yFract="0.86578095"
                           z3="1.53667"
                           zFract="0.18571092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26712"
                           xFract="0.03021981"
                           y3="5.80846"
                           yFract="0.65712259"
                           z3="2.69865"
                           zFract="0.3261395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5174"
                           xFract="0.17166647"
                           y3="7.55264"
                           yFract="0.85444513"
                           z3="3.93783"
                           zFract="0.47589792"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07875"
                           xFract="0.00890914"
                           y3="6.0757"
                           yFract="0.68735598"
                           z3="5.48832"
                           zFract="0.66327903"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61053"
                           xFract="0.18220245"
                           y3="7.55204"
                           yFract="0.85437725"
                           z3="6.96568"
                           zFract="0.84182217"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70585"
                           xFract="0.30611817"
                           y3="8.73183"
                           yFract="0.98784923"
                           z3="0.25731"
                           zFract="0.03109664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54048"
                           xFract="0.5136735"
                           y3="1.56687"
                           yFract="0.17726311"
                           z3="1.34707"
                           zFract="0.16279723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23108"
                           xFract="0.36553848"
                           y3="0.16378"
                           yFract="0.01852876"
                           z3="2.76128"
                           zFract="0.33370851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66873"
                           xFract="0.52818268"
                           y3="1.61934"
                           yFract="0.18319914"
                           z3="4.37391"
                           zFract="0.52859942"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10765"
                           xFract="0.3515746"
                           y3="8.75482"
                           yFract="0.99045013"
                           z3="5.46454"
                           zFract="0.66040515"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46081"
                           xFract="0.50466027"
                           y3="1.23884"
                           yFract="0.14015242"
                           z3="7.00222"
                           zFract="0.84623813"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98576"
                           xFract="0.33778494"
                           y3="2.61747"
                           yFract="0.29611957"
                           z3="8.08961"
                           zFract="0.9776523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47957"
                           xFract="0.50678263"
                           y3="4.22945"
                           yFract="0.47848606"
                           z3="1.21724"
                           zFract="0.1471069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15769"
                           xFract="0.35723573"
                           y3="2.75099"
                           yFract="0.31122495"
                           z3="2.88976"
                           zFract="0.34923569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33616"
                           xFract="0.49055837"
                           y3="4.31561"
                           yFract="0.48823351"
                           z3="4.2159"
                           zFract="0.50950346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8280"
                           xFract="0.31993724"
                           y3="2.81832"
                           yFract="0.31884213"
                           z3="5.66909"
                           zFract="0.68512559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17405"
                           xFract="0.47221855"
                           y3="4.54026"
                           yFract="0.51364861"
                           z3="7.00963"
                           zFract="0.84713365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91703"
                           xFract="0.33000938"
                           y3="5.92799"
                           yFract="0.67064525"
                           z3="0.14489"
                           zFract="0.01751037"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2888"
                           xFract="0.48520044"
                           y3="7.24953"
                           yFract="0.82015369"
                           z3="1.37376"
                           zFract="0.16602279"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00412"
                           xFract="0.33986205"
                           y3="5.74493"
                           yFract="0.64993531"
                           z3="2.67768"
                           zFract="0.32360522"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41551"
                           xFract="0.4995354"
                           y3="7.10064"
                           yFract="0.80330947"
                           z3="3.89994"
                           zFract="0.4713188"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7611"
                           xFract="0.31236871"
                           y3="5.98218"
                           yFract="0.67677588"
                           z3="5.2931"
                           zFract="0.63968614"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35324"
                           xFract="0.49249067"
                           y3="7.56282"
                           yFract="0.85559681"
                           z3="6.99231"
                           zFract="0.84504048"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81901"
                           xFract="0.65831613"
                           y3="8.66818"
                           yFract="0.98064838"
                           z3="0.36782"
                           zFract="0.04445209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30139"
                           xFract="0.82602072"
                           y3="1.43969"
                           yFract="0.16287498"
                           z3="1.36925"
                           zFract="0.16547774"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9600"
                           xFract="0.67426661"
                           y3="0.0522"
                           yFract="0.00590549"
                           z3="3.00021"
                           zFract="0.36258388"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33219"
                           xFract="0.82950518"
                           y3="1.72564"
                           yFract="0.19522507"
                           z3="4.24894"
                           zFract="0.51349644"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84656"
                           xFract="0.66143292"
                           y3="8.58164"
                           yFract="0.97085794"
                           z3="5.43635"
                           zFract="0.6569983"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15539"
                           xFract="0.80950345"
                           y3="1.27949"
                           yFract="0.14475124"
                           z3="6.90054"
                           zFract="0.83394982"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14835"
                           xFract="0.69557502"
                           y3="2.92221"
                           yFract="0.33059541"
                           z3="0.18842"
                           zFract="0.02277109"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5521"
                           xFract="0.85438404"
                           y3="4.69779"
                           yFract="0.53147029"
                           z3="1.19678"
                           zFract="0.14463425"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.04305"
                           xFract="0.68366222"
                           y3="3.15175"
                           yFract="0.35656372"
                           z3="2.59895"
                           zFract="0.31409047"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.10702"
                           xFract="0.80403125"
                           y3="4.61586"
                           yFract="0.52220139"
                           z3="4.26241"
                           zFract="0.51512433"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02493"
                           xFract="0.68161227"
                           y3="3.14105"
                           yFract="0.35535321"
                           z3="5.86995"
                           zFract="0.70940009"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62929"
                           xFract="0.86311669"
                           y3="4.38692"
                           yFract="0.49630095"
                           z3="6.84572"
                           zFract="0.82732466"/>
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                           id="a49"
                           x3="5.93713"
                           xFract="0.67167928"
                           y3="5.89736"
                           yFract="0.66718002"
                           z3="8.07773"
                           zFract="0.97621656"/>
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                           id="a50"
                           x3="7.39618"
                           xFract="0.8367445"
                           y3="7.27719"
                           yFract="0.82328292"
                           z3="1.38079"
                           zFract="0.16687238"/>
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                           id="a51"
                           x3="5.7034"
                           xFract="0.64523694"
                           y3="5.82463"
                           yFract="0.65895193"
                           z3="2.47564"
                           zFract="0.29918811"/>
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                           id="a52"
                           x3="7.30359"
                           xFract="0.82626961"
                           y3="7.20557"
                           yFract="0.81518041"
                           z3="4.00247"
                           zFract="0.48370984"/>
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                           id="a53"
                           x3="5.79531"
                           xFract="0.6556349"
                           y3="6.17481"
                           yFract="0.69856849"
                           z3="5.71286"
                           zFract="0.69041532"/>
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                           id="a54"
                           x3="7.47555"
                           xFract="0.84572378"
                           y3="7.33623"
                           yFract="0.82996224"
                           z3="7.0122"
                           zFract="0.84744424"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s18s28s30s33s34;s23;s32;s3s9;s3s20s22s38;s3s9s22s39;s34s36;s1s7;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s46s50;s5s41s46s50s51;s30s34s36s41s46s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.475">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81347"
                           xFract="0.99708532"
                           y3="0.00907"
                           yFract="0.00102611"
                           z3="8.19579"
                           zFract="0.99048445"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32994"
                           xFract="0.15045875"
                           y3="1.55158"
                           yFract="0.17553332"
                           z3="1.6040"
                           zFract="0.19384795"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62014"
                           xFract="0.97521352"
                           y3="0.19888"
                           yFract="0.02249969"
                           z3="2.78393"
                           zFract="0.33644583"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39086"
                           xFract="0.15735075"
                           y3="1.53762"
                           yFract="0.173954"
                           z3="3.92492"
                           zFract="0.47433771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70493"
                           xFract="0.98480598"
                           y3="8.76767"
                           yFract="0.99190388"
                           z3="5.32799"
                           zFract="0.64390269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33177"
                           xFract="0.15066578"
                           y3="1.20425"
                           yFract="0.13623919"
                           z3="6.53521"
                           zFract="0.78979865"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76323"
                           xFract="0.99140157"
                           y3="2.74134"
                           yFract="0.31013323"
                           z3="8.17061"
                           zFract="0.98744137"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62818"
                           xFract="0.18419923"
                           y3="4.20379"
                           yFract="0.47558309"
                           z3="1.27877"
                           zFract="0.15454298"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58217"
                           xFract="0.9709179"
                           y3="3.09466"
                           yFract="0.35010502"
                           z3="2.77368"
                           zFract="0.33520709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59692"
                           xFract="0.18066272"
                           y3="4.17433"
                           yFract="0.47225022"
                           z3="3.93829"
                           zFract="0.47595351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06853"
                           xFract="0.00775293"
                           y3="2.78532"
                           yFract="0.31510877"
                           z3="5.56127"
                           zFract="0.67209524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41276"
                           xFract="0.15982834"
                           y3="4.59622"
                           yFract="0.51997948"
                           z3="6.89426"
                           zFract="0.83319086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14271"
                           xFract="0.01614507"
                           y3="6.21992"
                           yFract="0.70367187"
                           z3="0.00747"
                           zFract="0.00090277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25698"
                           xFract="0.14220464"
                           y3="7.63539"
                           yFract="0.8638068"
                           z3="1.52763"
                           zFract="0.18461841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27404"
                           xFract="0.03100269"
                           y3="5.80675"
                           yFract="0.65692913"
                           z3="2.7035"
                           zFract="0.32672564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50659"
                           xFract="0.17044351"
                           y3="7.55085"
                           yFract="0.85424262"
                           z3="3.94709"
                           zFract="0.47701701"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08727"
                           xFract="0.00987303"
                           y3="6.07674"
                           yFract="0.68747364"
                           z3="5.49948"
                           zFract="0.66462774"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63236"
                           xFract="0.18467212"
                           y3="7.56106"
                           yFract="0.8553977"
                           z3="6.96469"
                           zFract="0.84170253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.69283"
                           xFract="0.30464519"
                           y3="8.75384"
                           yFract="0.99033926"
                           z3="0.26505"
                           zFract="0.03203204"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5480"
                           xFract="0.51452425"
                           y3="1.57801"
                           yFract="0.1785234"
                           z3="1.34002"
                           zFract="0.16194521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22421"
                           xFract="0.36476127"
                           y3="0.17241"
                           yFract="0.01950508"
                           z3="2.76945"
                           zFract="0.33469588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67307"
                           xFract="0.52867367"
                           y3="1.62701"
                           yFract="0.18406687"
                           z3="4.37156"
                           zFract="0.52831542"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10435"
                           xFract="0.35120127"
                           y3="8.75767"
                           yFract="0.99077256"
                           z3="5.45735"
                           zFract="0.65953621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44465"
                           xFract="0.50283206"
                           y3="1.23643"
                           yFract="0.13987978"
                           z3="6.99886"
                           zFract="0.84583207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99187"
                           xFract="0.33847618"
                           y3="2.63287"
                           yFract="0.2978618"
                           z3="8.08469"
                           zFract="0.9770577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47273"
                           xFract="0.50600881"
                           y3="4.23624"
                           yFract="0.47925422"
                           z3="1.23153"
                           zFract="0.14883389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15842"
                           xFract="0.35731831"
                           y3="2.74614"
                           yFract="0.31067626"
                           z3="2.89614"
                           zFract="0.35000673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34225"
                           xFract="0.49124735"
                           y3="4.3211"
                           yFract="0.4888546"
                           z3="4.2139"
                           zFract="0.50926176"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8271"
                           xFract="0.31983542"
                           y3="2.8183"
                           yFract="0.31883986"
                           z3="5.67896"
                           zFract="0.68631841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17838"
                           xFract="0.47270841"
                           y3="4.53017"
                           yFract="0.51250711"
                           z3="7.01815"
                           zFract="0.84816332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93192"
                           xFract="0.33169392"
                           y3="5.91383"
                           yFract="0.66904331"
                           z3="0.13504"
                           zFract="0.01631997"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.28144"
                           xFract="0.48436779"
                           y3="7.2378"
                           yFract="0.81882665"
                           z3="1.37479"
                           zFract="0.16614727"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00111"
                           xFract="0.33952152"
                           y3="5.73986"
                           yFract="0.64936173"
                           z3="2.69591"
                           zFract="0.32580836"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4173"
                           xFract="0.4997379"
                           y3="7.10876"
                           yFract="0.8042281"
                           z3="3.8980"
                           zFract="0.47108435"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7747"
                           xFract="0.31390731"
                           y3="5.97378"
                           yFract="0.67582557"
                           z3="5.29152"
                           zFract="0.63949519"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35931"
                           xFract="0.49317738"
                           y3="7.56686"
                           yFract="0.85605386"
                           z3="6.99836"
                           zFract="0.84577164"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8126"
                           xFract="0.65759096"
                           y3="8.67748"
                           yFract="0.98170051"
                           z3="0.35511"
                           zFract="0.04291605"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29913"
                           xFract="0.82576504"
                           y3="1.44502"
                           yFract="0.16347798"
                           z3="1.34751"
                           zFract="0.1628504"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95206"
                           xFract="0.67336834"
                           y3="0.05506"
                           yFract="0.00622905"
                           z3="3.01321"
                           zFract="0.36415497"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32399"
                           xFract="0.8285775"
                           y3="1.73449"
                           yFract="0.19622629"
                           z3="4.24289"
                           zFract="0.51276528"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84151"
                           xFract="0.6608616"
                           y3="8.57742"
                           yFract="0.97038052"
                           z3="5.42815"
                           zFract="0.65600731"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15387"
                           xFract="0.80933149"
                           y3="1.27769"
                           yFract="0.1445476"
                           z3="6.89333"
                           zFract="0.83307847"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1613"
                           xFract="0.69704008"
                           y3="2.92457"
                           yFract="0.3308624"
                           z3="0.19902"
                           zFract="0.02405213"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55026"
                           xFract="0.85417587"
                           y3="4.69325"
                           yFract="0.53095667"
                           z3="1.21036"
                           zFract="0.14627544"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.05139"
                           xFract="0.68460574"
                           y3="3.14777"
                           yFract="0.35611346"
                           z3="2.59401"
                           zFract="0.31349346"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1083"
                           xFract="0.80417606"
                           y3="4.6227"
                           yFract="0.52297521"
                           z3="4.26733"
                           zFract="0.51571892"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00957"
                           xFract="0.67987456"
                           y3="3.1265"
                           yFract="0.35370714"
                           z3="5.87169"
                           zFract="0.70961038"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.6100"
                           xFract="0.86093438"
                           y3="4.39797"
                           yFract="0.49755106"
                           z3="6.8357"
                           zFract="0.82611372"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93752"
                           xFract="0.6717234"
                           y3="5.90776"
                           yFract="0.66835659"
                           z3="8.06752"
                           zFract="0.97498266"/>
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                           id="a50"
                           x3="7.40379"
                           xFract="0.83760543"
                           y3="7.28044"
                           yFract="0.8236506"
                           z3="1.38255"
                           zFract="0.16708509"/>
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                           id="a51"
                           x3="5.71076"
                           xFract="0.64606959"
                           y3="5.81011"
                           yFract="0.65730926"
                           z3="2.46709"
                           zFract="0.29815482"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30667"
                           xFract="0.82661805"
                           y3="7.21058"
                           yFract="0.8157472"
                           z3="3.9885"
                           zFract="0.48202153"/>
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                           id="a53"
                           x3="5.80366"
                           xFract="0.65657956"
                           y3="6.18143"
                           yFract="0.69931742"
                           z3="5.72472"
                           zFract="0.69184864"/>
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                           id="a54"
                           x3="7.47608"
                           xFract="0.84578374"
                           y3="7.34217"
                           yFract="0.83063424"
                           z3="7.02839"
                           zFract="0.84940085"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s4s8;s4s6s10;s11;;s13;s8s10s14;s14s15;s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s8s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s18s28s30s33s34;s23;s32;s3s9;s3s20s22s38;s3s9s22s39;s34s36;s1s7;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s30s34s36s41s46s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.476">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81429"
                           xFract="0.99717809"
                           y3="0.00668"
                           yFract="0.00075572"
                           z3="8.19613"
                           zFract="0.99052554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32024"
                           xFract="0.14936137"
                           y3="1.55236"
                           yFract="0.17562156"
                           z3="1.5912"
                           zFract="0.19230103"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61948"
                           xFract="0.97513885"
                           y3="0.18763"
                           yFract="0.02122695"
                           z3="2.78789"
                           zFract="0.33692441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3887"
                           xFract="0.15710638"
                           y3="1.52877"
                           yFract="0.17295278"
                           z3="3.9273"
                           zFract="0.47462534"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69346"
                           xFract="0.98350835"
                           y3="8.74625"
                           yFract="0.98948059"
                           z3="5.33247"
                           zFract="0.64444411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33836"
                           xFract="0.15141132"
                           y3="1.20253"
                           yFract="0.1360446"
                           z3="6.54476"
                           zFract="0.79095279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75838"
                           xFract="0.99085288"
                           y3="2.73641"
                           yFract="0.30957549"
                           z3="8.17168"
                           zFract="0.98757069"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63078"
                           xFract="0.18449337"
                           y3="4.20607"
                           yFract="0.47584103"
                           z3="1.26991"
                           zFract="0.15347222"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58798"
                           xFract="0.97157519"
                           y3="3.08512"
                           yFract="0.34902574"
                           z3="2.76651"
                           zFract="0.33434057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60526"
                           xFract="0.18160624"
                           y3="4.17823"
                           yFract="0.47269144"
                           z3="3.92824"
                           zFract="0.47473894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06999"
                           xFract="0.00791811"
                           y3="2.77416"
                           yFract="0.31384622"
                           z3="5.57038"
                           zFract="0.67319621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40842"
                           xFract="0.15933735"
                           y3="4.6085"
                           yFract="0.52136874"
                           z3="6.88653"
                           zFract="0.83225667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13814"
                           xFract="0.01562805"
                           y3="6.21087"
                           yFract="0.70264803"
                           z3="0.0021"
                           zFract="0.00025379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25577"
                           xFract="0.14206775"
                           y3="7.61684"
                           yFract="0.8617082"
                           z3="1.51961"
                           zFract="0.18364918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28033"
                           xFract="0.03171429"
                           y3="5.80474"
                           yFract="0.65670174"
                           z3="2.7090"
                           zFract="0.32739033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49579"
                           xFract="0.16922169"
                           y3="7.54918"
                           yFract="0.85405369"
                           z3="3.95673"
                           zFract="0.47818203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09613"
                           xFract="0.01087538"
                           y3="6.07756"
                           yFract="0.6875664"
                           z3="5.51008"
                           zFract="0.66590878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65377"
                           xFract="0.18709428"
                           y3="7.56876"
                           yFract="0.85626882"
                           z3="6.96188"
                           zFract="0.84136293"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68201"
                           xFract="0.30342111"
                           y3="8.77873"
                           yFract="0.99315512"
                           z3="0.27235"
                           zFract="0.03291427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55555"
                           xFract="0.5153784"
                           y3="1.5889"
                           yFract="0.17975541"
                           z3="1.33314"
                           zFract="0.16111375"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21681"
                           xFract="0.36392409"
                           y3="0.18089"
                           yFract="0.02046444"
                           z3="2.77814"
                           zFract="0.33574609"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6775"
                           xFract="0.52917484"
                           y3="1.63505"
                           yFract="0.18497645"
                           z3="4.36938"
                           zFract="0.52805196"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10077"
                           xFract="0.35079625"
                           y3="8.76116"
                           yFract="0.99116739"
                           z3="5.44843"
                           zFract="0.65845821"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42954"
                           xFract="0.50112264"
                           y3="1.23409"
                           yFract="0.13961505"
                           z3="6.99508"
                           zFract="0.84537524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99638"
                           xFract="0.33898641"
                           y3="2.64924"
                           yFract="0.29971377"
                           z3="8.08075"
                           zFract="0.97658154"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46418"
                           xFract="0.50504153"
                           y3="4.24331"
                           yFract="0.48005407"
                           z3="1.24549"
                           zFract="0.150521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15915"
                           xFract="0.3574009"
                           y3="2.74154"
                           yFract="0.31015585"
                           z3="2.90139"
                           zFract="0.3506412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34942"
                           xFract="0.4920585"
                           y3="4.32709"
                           yFract="0.48953227"
                           z3="4.21263"
                           zFract="0.50910827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82678"
                           xFract="0.31979922"
                           y3="2.81879"
                           yFract="0.3188953"
                           z3="5.68801"
                           zFract="0.68741213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18331"
                           xFract="0.47326615"
                           y3="4.51943"
                           yFract="0.51129207"
                           z3="7.02547"
                           zFract="0.84904796"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94548"
                           xFract="0.33322799"
                           y3="5.89981"
                           yFract="0.6674572"
                           z3="0.12454"
                           zFract="0.01505101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.27447"
                           xFract="0.48357926"
                           y3="7.22737"
                           yFract="0.81764669"
                           z3="1.37601"
                           zFract="0.16629471"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.33902487"
                           y3="5.73428"
                           yFract="0.64873046"
                           z3="2.71392"
                           zFract="0.32798492"/>
                     <atom elementType="Cu"
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                           xFract="0.49996756"
                           y3="7.11837"
                           yFract="0.8053153"
                           z3="3.89733"
                           zFract="0.47100338"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.31548211"
                           y3="5.9651"
                           yFract="0.67484358"
                           z3="5.29083"
                           zFract="0.6394118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36468"
                           xFract="0.4937849"
                           y3="7.56976"
                           yFract="0.85638195"
                           z3="7.00561"
                           zFract="0.84664782"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80664"
                           xFract="0.65691669"
                           y3="8.68709"
                           yFract="0.9827877"
                           z3="0.34088"
                           zFract="0.04119631"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2977"
                           xFract="0.82560326"
                           y3="1.44924"
                           yFract="0.16395539"
                           z3="1.32646"
                           zFract="0.16030645"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94358"
                           xFract="0.67240898"
                           y3="0.05802"
                           yFract="0.00656392"
                           z3="3.02469"
                           zFract="0.36554236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31443"
                           xFract="0.82749596"
                           y3="1.74255"
                           yFract="0.19713813"
                           z3="4.23688"
                           zFract="0.51203896"/>
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                           id="a41"
                           x3="5.83694"
                           xFract="0.66034459"
                           y3="8.57405"
                           yFract="0.96999927"
                           z3="5.42007"
                           zFract="0.65503082"/>
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                           id="a42"
                           x3="7.15256"
                           xFract="0.80918328"
                           y3="1.27548"
                           yFract="0.14429758"
                           z3="6.88597"
                           zFract="0.83218899"/>
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                           id="a43"
                           x3="6.1734"
                           xFract="0.69840897"
                           y3="2.92863"
                           yFract="0.33132171"
                           z3="0.20666"
                           zFract="0.02497545"/>
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                           id="a44"
                           x3="7.54836"
                           xFract="0.85396092"
                           y3="4.68809"
                           yFract="0.53037291"
                           z3="1.22407"
                           zFract="0.14793233"/>
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                           x3="6.05959"
                           xFract="0.68553342"
                           y3="3.14356"
                           yFract="0.35563717"
                           z3="2.59056"
                           zFract="0.31307652"/>
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                           xFract="0.80441364"
                           y3="4.6297"
                           yFract="0.52376713"
                           z3="4.27212"
                           zFract="0.51629781"/>
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                           x3="5.99225"
                           xFract="0.67791512"
                           y3="3.11139"
                           yFract="0.35199772"
                           z3="5.87281"
                           zFract="0.70974573"/>
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                           xFract="0.85878374"
                           y3="4.41089"
                           yFract="0.49901273"
                           z3="6.82639"
                           zFract="0.82498858"/>
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                           xFract="0.67168607"
                           y3="5.91777"
                           yFract="0.66948905"
                           z3="8.05871"
                           zFract="0.97391794"/>
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                           id="a50"
                           x3="7.41146"
                           xFract="0.83847315"
                           y3="7.28396"
                           yFract="0.82404883"
                           z3="1.38546"
                           zFract="0.16743677"/>
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                           x3="5.71976"
                           xFract="0.64708778"
                           y3="5.79457"
                           yFract="0.65555119"
                           z3="2.45931"
                           zFract="0.29721458"/>
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                           id="a52"
                           x3="7.31022"
                           xFract="0.82701967"
                           y3="7.21482"
                           yFract="0.81622688"
                           z3="3.97422"
                           zFract="0.48029575"/>
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                           id="a53"
                           x3="5.81203"
                           xFract="0.65752647"
                           y3="6.1862"
                           yFract="0.69985706"
                           z3="5.73556"
                           zFract="0.69315868"/>
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                           x3="7.47545"
                           xFract="0.84571247"
                           y3="7.34933"
                           yFract="0.83144426"
                           z3="7.04323"
                           zFract="0.85119431"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.477">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           z3="8.19721"
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                           yFract="0.17574148"
                           z3="1.5767"
                           zFract="0.19054866"/>
                     <atom elementType="Cu"
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                           zFract="0.33748033"/>
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                           y3="1.51933"
                           yFract="0.17188481"
                           z3="3.93154"
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                           y3="8.72432"
                           yFract="0.98699961"
                           z3="5.33694"
                           zFract="0.64498432"/>
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                           yFract="0.13579911"
                           z3="6.5565"
                           zFract="0.79237161"/>
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                           y3="2.73184"
                           yFract="0.30905847"
                           z3="8.17263"
                           zFract="0.9876855"/>
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                           xFract="0.18471964"
                           y3="4.2079"
                           yFract="0.47604806"
                           z3="1.26098"
                           zFract="0.15239301"/>
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                           xFract="0.97229811"
                           y3="3.07598"
                           yFract="0.34799171"
                           z3="2.7589"
                           zFract="0.33342088"/>
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                           x3="1.61301"
                           xFract="0.18248302"
                           y3="4.1824"
                           yFract="0.4731632"
                           z3="3.91948"
                           zFract="0.47368027"/>
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                           xFract="0.0080335"
                           y3="2.76495"
                           yFract="0.31280427"
                           z3="5.57927"
                           zFract="0.67427059"/>
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                           y3="4.6198"
                           yFract="0.52264713"
                           z3="6.87905"
                           zFract="0.83135269"/>
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                           y3="6.19959"
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                           z3="8.27122"
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                           xFract="0.14199987"
                           y3="7.59728"
                           yFract="0.85949534"
                           z3="1.51263"
                           zFract="0.18280562"/>
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                           xFract="0.03234443"
                           y3="5.80238"
                           yFract="0.65643475"
                           z3="2.71514"
                           zFract="0.32813236"/>
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                           y3="7.54759"
                           yFract="0.85387381"
                           z3="3.9667"
                           zFract="0.47938694"/>
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                           y3="6.07826"
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                           z3="5.52006"
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                           y3="7.57502"
                           yFract="0.85697702"
                           z3="6.95739"
                           zFract="0.8408203"/>
                     <atom elementType="Cu"
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                           xFract="0.30245156"
                           y3="8.80639"
                           yFract="0.99628435"
                           z3="0.27927"
                           zFract="0.03375057"/>
                     <atom elementType="Cu"
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                           xFract="0.51622463"
                           y3="1.59946"
                           yFract="0.18095008"
                           z3="1.3265"
                           zFract="0.16031128"/>
                     <atom elementType="Cu"
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                           xFract="0.36303487"
                           y3="0.1892"
                           yFract="0.02140457"
                           z3="2.78722"
                           zFract="0.33684344"/>
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                           xFract="0.52967941"
                           y3="1.64343"
                           yFract="0.18592449"
                           z3="4.36737"
                           zFract="0.52780904"/>
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                           id="a23"
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                           xFract="0.35037201"
                           y3="8.76525"
                           yFract="0.9916301"
                           z3="5.4378"
                           zFract="0.65717354"/>
                     <atom elementType="Cu"
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                           xFract="0.49953653"
                           y3="1.23183"
                           yFract="0.13935937"
                           z3="6.99088"
                           zFract="0.84486766"/>
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                           xFract="0.33931223"
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                           yFract="0.30166869"
                           z3="8.07792"
                           zFract="0.97623953"/>
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                           yFract="0.48086862"
                           z3="1.25907"
                           zFract="0.15216218"/>
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                           xFract="0.35747896"
                           y3="2.73721"
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                           z3="2.90546"
                           zFract="0.35113308"/>
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                           xFract="0.49299524"
                           y3="4.33349"
                           yFract="0.49025631"
                           z3="4.21209"
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                           yFract="0.31901409"
                           z3="5.69608"
                           zFract="0.68838741"/>
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                           z3="7.03147"
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                           yFract="0.8166285"
                           z3="1.37743"
                           zFract="0.16646632"/>
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                           y3="5.72833"
                           yFract="0.64805732"
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                           yFract="0.52456924"
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               <molecule id="calculation.position.478">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="0.00532"
                           yFract="0.00060186"
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                     <atom elementType="Cu"
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                           y3="1.50935"
                           yFract="0.17075576"
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                           y3="8.70214"
                           yFract="0.98449034"
                           z3="5.34149"
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                     <atom elementType="Cu"
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                           xFract="0.15335266"
                           y3="1.19769"
                           yFract="0.13549704"
                           z3="6.57033"
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                     <atom elementType="Cu"
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                           xFract="0.99005304"
                           y3="2.72781"
                           yFract="0.30860255"
                           z3="8.17331"
                           zFract="0.98776768"/>
                     <atom elementType="Cu"
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                           x3="1.63416"
                           xFract="0.18487576"
                           y3="4.2093"
                           yFract="0.47620645"
                           z3="1.25204"
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                           x3="8.60135"
                           xFract="0.97308777"
                           y3="3.06724"
                           yFract="0.34700294"
                           z3="2.75091"
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                           y3="4.18668"
                           yFract="0.4736474"
                           z3="3.91214"
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                           xFract="0.00809346"
                           y3="2.75772"
                           yFract="0.31198633"
                           z3="5.58791"
                           zFract="0.67531476"/>
                     <atom elementType="Cu"
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                           y3="4.62997"
                           yFract="0.52379768"
                           z3="6.87184"
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                           yFract="0.69984688"
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                           y3="7.57681"
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                           y3="5.79966"
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                           z3="2.72187"
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                           y3="7.57975"
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                           z3="0.28586"
                           zFract="0.03454699"/>
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                           yFract="0.18210063"
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                           y3="0.19729"
                           yFract="0.02231981"
                           z3="2.79656"
                           zFract="0.3379722"/>
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                           xFract="0.53018059"
                           y3="1.65211"
                           yFract="0.18690648"
                           z3="4.36556"
                           zFract="0.5275903"/>
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                           xFract="0.34993984"
                           y3="8.76991"
                           yFract="0.99215729"
                           z3="5.42547"
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                           xFract="0.49807599"
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                           z3="6.98628"
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                           zFract="0.97604254"/>
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                           zFract="0.15374777"/>
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                           yFract="0.49101543"
                           z3="4.21228"
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                           yFract="0.31920075"
                           z3="5.70304"
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                           yFract="0.50864365"
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                           y3="5.87262"
                           yFract="0.66438114"
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                           yFract="0.81578227"
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                           z3="2.74861"
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;;;s4s8;s4s6;s11;s12;;s8s10s14;s14s15;s12s16;s13s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s19s31;s8s10s16s26s28s31s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.479">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81816"
                           xFract="0.99761591"
                           y3="0.0063"
                           yFract="0.00071273"
                           z3="8.20159"
                           zFract="0.9911854"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29437"
                           xFract="0.14643464"
                           y3="1.55633"
                           yFract="0.1760707"
                           z3="1.54361"
                           zFract="0.18654964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61405"
                           xFract="0.97452454"
                           y3="0.14808"
                           yFract="0.01675258"
                           z3="2.80306"
                           zFract="0.33875775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38375"
                           xFract="0.15654638"
                           y3="1.49889"
                           yFract="0.1695724"
                           z3="3.94527"
                           zFract="0.47679706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65519"
                           xFract="0.97917879"
                           y3="8.67998"
                           yFract="0.98198334"
                           z3="5.34622"
                           zFract="0.64610584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36583"
                           xFract="0.15451905"
                           y3="1.19448"
                           yFract="0.13513389"
                           z3="6.58609"
                           zFract="0.79594764"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74911"
                           xFract="0.98980415"
                           y3="2.72446"
                           yFract="0.30822356"
                           z3="8.17357"
                           zFract="0.9877991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63488"
                           xFract="0.18495721"
                           y3="4.21028"
                           yFract="0.47631732"
                           z3="1.24315"
                           zFract="0.1502382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.60894"
                           xFract="0.97394644"
                           y3="3.05893"
                           yFract="0.34606281"
                           z3="2.74263"
                           zFract="0.33145461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62631"
                           xFract="0.18398767"
                           y3="4.19088"
                           yFract="0.47412256"
                           z3="3.90636"
                           zFract="0.47209468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07154"
                           xFract="0.00809346"
                           y3="2.75246"
                           yFract="0.31139125"
                           z3="5.59624"
                           zFract="0.67632146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39781"
                           xFract="0.15813701"
                           y3="4.63885"
                           yFract="0.52480229"
                           z3="6.86496"
                           zFract="0.82964987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13224"
                           xFract="0.01496057"
                           y3="6.17053"
                           yFract="0.69808429"
                           z3="8.26023"
                           zFract="0.99827221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25645"
                           xFract="0.14214468"
                           y3="7.55561"
                           yFract="0.85478113"
                           z3="1.50164"
                           zFract="0.18147745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29461"
                           xFract="0.03332981"
                           y3="5.79652"
                           yFract="0.65577179"
                           z3="2.72919"
                           zFract="0.32983035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46445"
                           xFract="0.16567613"
                           y3="7.54453"
                           yFract="0.85352763"
                           z3="3.98737"
                           zFract="0.48188497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12352"
                           xFract="0.01397406"
                           y3="6.0797"
                           yFract="0.68780851"
                           z3="5.53788"
                           zFract="0.66926849"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71472"
                           xFract="0.19398967"
                           y3="7.5829"
                           yFract="0.8578685"
                           z3="6.94403"
                           zFract="0.83920571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66301"
                           xFract="0.3012716"
                           y3="0.0300"
                           yFract="0.00339396"
                           z3="0.29215"
                           zFract="0.03530716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57732"
                           xFract="0.51784128"
                           y3="1.61937"
                           yFract="0.18320254"
                           z3="1.31421"
                           zFract="0.158826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19205"
                           xFract="0.36112294"
                           y3="0.20511"
                           yFract="0.0232045"
                           z3="2.80603"
                           zFract="0.33911668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69069"
                           xFract="0.53066705"
                           y3="1.66102"
                           yFract="0.18791448"
                           z3="4.36392"
                           zFract="0.5273921"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08942"
                           xFract="0.34951221"
                           y3="8.77512"
                           yFract="0.99274671"
                           z3="5.41149"
                           zFract="0.6539939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39079"
                           xFract="0.49673877"
                           y3="1.22762"
                           yFract="0.13888308"
                           z3="6.98129"
                           zFract="0.84370868"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00004"
                           xFract="0.33940047"
                           y3="2.70341"
                           yFract="0.30584213"
                           z3="8.07596"
                           zFract="0.97600265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42899"
                           xFract="0.50106041"
                           y3="4.26467"
                           yFract="0.48247057"
                           z3="1.2848"
                           zFract="0.15527172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16099"
                           xFract="0.35760906"
                           y3="2.72933"
                           yFract="0.30877451"
                           z3="2.90996"
                           zFract="0.35167691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37768"
                           xFract="0.49525561"
                           y3="4.34715"
                           yFract="0.49180169"
                           z3="4.21318"
                           zFract="0.50917474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82913"
                           xFract="0.32006508"
                           y3="2.82375"
                           yFract="0.31945643"
                           z3="5.70875"
                           zFract="0.68991862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20309"
                           xFract="0.4755039"
                           y3="4.4834"
                           yFract="0.50721593"
                           z3="7.03913"
                           zFract="0.85069881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97718"
                           xFract="0.33681427"
                           y3="5.85969"
                           yFract="0.66291834"
                           z3="0.08976"
                           zFract="0.01084775"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.25628"
                           xFract="0.48152139"
                           y3="7.20499"
                           yFract="0.81511479"
                           z3="1.3810"
                           zFract="0.16689776"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97607"
                           xFract="0.3366887"
                           y3="5.71605"
                           yFract="0.64666806"
                           z3="2.76498"
                           zFract="0.33415567"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42729"
                           xFract="0.50086809"
                           y3="7.1544"
                           yFract="0.80939145"
                           z3="3.9020"
                           zFract="0.47156776"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83202"
                           xFract="0.32039203"
                           y3="5.93806"
                           yFract="0.67178449"
                           z3="5.29427"
                           zFract="0.63982753"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3750"
                           xFract="0.49495242"
                           y3="7.57229"
                           yFract="0.85666817"
                           z3="7.03338"
                           zFract="0.85000391"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7917"
                           xFract="0.6552265"
                           y3="8.71633"
                           yFract="0.98609568"
                           z3="0.29091"
                           zFract="0.0351573"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30011"
                           xFract="0.82587591"
                           y3="1.45144"
                           yFract="0.16420428"
                           z3="1.27089"
                           zFract="0.15359066"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91545"
                           xFract="0.66922658"
                           y3="0.06796"
                           yFract="0.00768845"
                           z3="3.0477"
                           zFract="0.36832318"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27905"
                           xFract="0.82349335"
                           y3="1.76155"
                           yFract="0.19928764"
                           z3="4.21992"
                           zFract="0.50998929"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8263"
                           xFract="0.65914086"
                           y3="8.56927"
                           yFract="0.96945849"
                           z3="5.39765"
                           zFract="0.6523213"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14995"
                           xFract="0.80888801"
                           y3="1.26635"
                           yFract="0.14326468"
                           z3="6.86313"
                           zFract="0.82942871"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.20228"
                           xFract="0.70167623"
                           y3="2.95362"
                           yFract="0.33414888"
                           z3="0.20961"
                           zFract="0.02533196"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54323"
                           xFract="0.85338056"
                           y3="4.66982"
                           yFract="0.52830599"
                           z3="1.26493"
                           zFract="0.15287038"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08275"
                           xFract="0.68815356"
                           y3="3.13013"
                           yFract="0.35411781"
                           z3="2.58957"
                           zFract="0.31295687"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.12153"
                           xFract="0.8056728"
                           y3="4.65084"
                           yFract="0.52615874"
                           z3="4.28571"
                           zFract="0.5179402"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9300"
                           xFract="0.67087265"
                           y3="3.0640"
                           yFract="0.34663639"
                           z3="5.87285"
                           zFract="0.70975057"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53617"
                           xFract="0.85258184"
                           y3="4.45895"
                           yFract="0.50444985"
                           z3="6.80273"
                           zFract="0.8221292"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93173"
                           xFract="0.67106837"
                           y3="5.94425"
                           yFract="0.67248478"
                           z3="8.04354"
                           zFract="0.97208461"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43363"
                           xFract="0.84098129"
                           y3="7.29629"
                           yFract="0.82544374"
                           z3="1.40022"
                           zFract="0.16922056"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.75547"
                           xFract="0.65112772"
                           y3="5.7446"
                           yFract="0.64989798"
                           z3="2.44194"
                           zFract="0.29511537"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32324"
                           xFract="0.82849265"
                           y3="7.22149"
                           yFract="0.81698147"
                           z3="3.93043"
                           zFract="0.4750036"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83699"
                           xFract="0.66035024"
                           y3="6.18957"
                           yFract="0.70023832"
                           z3="5.75983"
                           zFract="0.69609178"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46636"
                           xFract="0.8446841"
                           y3="7.37806"
                           yFract="0.83469455"
                           z3="7.0786"
                           zFract="0.85546887"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;;;s8;s4s6;s11;s12;;s8s10s14;s14s15;s12s16;s13s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s31s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7;s20s26s38;s9s43;s9s20s26s28s38s40s43s44;s9s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.480">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82025"
                           xFract="0.99785236"
                           y3="0.0083"
                           yFract="0.000939"
                           z3="8.2049"
                           zFract="0.99158542"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2868"
                           xFract="0.14557823"
                           y3="1.55817"
                           yFract="0.17627886"
                           z3="1.52561"
                           zFract="0.18437429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61123"
                           xFract="0.97420551"
                           y3="0.13365"
                           yFract="0.01512009"
                           z3="2.80878"
                           zFract="0.33944902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38247"
                           xFract="0.15640157"
                           y3="1.48801"
                           yFract="0.16834152"
                           z3="3.95455"
                           zFract="0.47791858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64156"
                           xFract="0.97763681"
                           y3="8.6581"
                           yFract="0.97950801"
                           z3="5.35121"
                           zFract="0.64670889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37709"
                           xFract="0.15579292"
                           y3="1.19075"
                           yFract="0.13471191"
                           z3="6.60361"
                           zFract="0.79806498"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7478"
                           xFract="0.98965595"
                           y3="2.72197"
                           yFract="0.30794186"
                           z3="8.17327"
                           zFract="0.98776284"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63489"
                           xFract="0.18495835"
                           y3="4.21089"
                           yFract="0.47638633"
                           z3="1.23438"
                           zFract="0.14917832"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61712"
                           xFract="0.97487186"
                           y3="3.05103"
                           yFract="0.34516907"
                           z3="2.73416"
                           zFract="0.33043098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63163"
                           xFract="0.18458953"
                           y3="4.19482"
                           yFract="0.4745683"
                           z3="3.90228"
                           zFract="0.4716016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07098"
                           xFract="0.00803011"
                           y3="2.74914"
                           yFract="0.31101566"
                           z3="5.60425"
                           zFract="0.6772895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3953"
                           xFract="0.15785305"
                           y3="4.64628"
                           yFract="0.52564286"
                           z3="6.85843"
                           zFract="0.8288607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13272"
                           xFract="0.01501488"
                           y3="6.1530"
                           yFract="0.69610108"
                           z3="8.25462"
                           zFract="0.99759422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25865"
                           xFract="0.14239357"
                           y3="7.53386"
                           yFract="0.85232051"
                           z3="1.49747"
                           zFract="0.18097349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2976"
                           xFract="0.03366808"
                           y3="5.79294"
                           yFract="0.65536678"
                           z3="2.73704"
                           zFract="0.33077904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45471"
                           xFract="0.16457422"
                           y3="7.54298"
                           yFract="0.85335227"
                           z3="3.99795"
                           zFract="0.48316359"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13247"
                           xFract="0.01498659"
                           y3="6.08061"
                           yFract="0.68791146"
                           z3="5.54558"
                           zFract="0.67019906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73373"
                           xFract="0.19614031"
                           y3="7.58444"
                           yFract="0.85804272"
                           z3="6.93559"
                           zFract="0.83818571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66105"
                           xFract="0.30104986"
                           y3="0.06458"
                           yFract="0.00730606"
                           z3="0.29813"
                           zFract="0.03602986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58399"
                           xFract="0.51859587"
                           y3="1.62862"
                           yFract="0.18424901"
                           z3="1.30865"
                           zFract="0.15815406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18314"
                           xFract="0.36011494"
                           y3="0.21262"
                           yFract="0.02405412"
                           z3="2.81549"
                           zFract="0.34025995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69477"
                           xFract="0.53112863"
                           y3="1.6701"
                           yFract="0.18894172"
                           z3="4.36243"
                           zFract="0.52721203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08577"
                           xFract="0.34909927"
                           y3="8.78084"
                           yFract="0.99339383"
                           z3="5.39595"
                           zFract="0.65211585"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38003"
                           xFract="0.49552147"
                           y3="1.22575"
                           yFract="0.13867153"
                           z3="6.97595"
                           zFract="0.84306333"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99793"
                           xFract="0.33916176"
                           y3="2.72273"
                           yFract="0.30802784"
                           z3="8.07698"
                           zFract="0.97612592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41437"
                           xFract="0.49940642"
                           y3="4.27135"
                           yFract="0.48322629"
                           z3="1.29687"
                           zFract="0.15673041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16134"
                           xFract="0.35764866"
                           y3="2.72585"
                           yFract="0.30838081"
                           z3="2.91037"
                           zFract="0.35172646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38939"
                           xFract="0.49658039"
                           y3="4.35425"
                           yFract="0.49260493"
                           z3="4.21473"
                           zFract="0.50936207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83089"
                           xFract="0.32026419"
                           y3="2.82664"
                           yFract="0.31978338"
                           z3="5.71308"
                           zFract="0.69044191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2118"
                           xFract="0.47648928"
                           y3="4.47023"
                           yFract="0.50572598"
                           z3="7.04064"
                           zFract="0.8508813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9845"
                           xFract="0.3376424"
                           y3="5.84738"
                           yFract="0.66152569"
                           z3="0.0773"
                           zFract="0.00934192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2512"
                           xFract="0.48094668"
                           y3="7.20068"
                           yFract="0.8146272"
                           z3="1.38324"
                           zFract="0.16716847"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96712"
                           xFract="0.33567616"
                           y3="5.71014"
                           yFract="0.64599945"
                           z3="2.7805"
                           zFract="0.33603131"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4306"
                           xFract="0.50124256"
                           y3="7.16811"
                           yFract="0.81094249"
                           z3="3.90539"
                           zFract="0.47197745"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84691"
                           xFract="0.32207657"
                           y3="5.92898"
                           yFract="0.67075726"
                           z3="5.29735"
                           zFract="0.64019976"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37607"
                           xFract="0.49507347"
                           y3="7.57128"
                           yFract="0.85655391"
                           z3="7.0441"
                           zFract="0.85129945"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78781"
                           xFract="0.65478641"
                           y3="8.72581"
                           yFract="0.98716817"
                           z3="0.27247"
                           zFract="0.03292877"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30341"
                           xFract="0.82624924"
                           y3="1.44788"
                           yFract="0.16380153"
                           z3="1.25577"
                           zFract="0.15176336"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90539"
                           xFract="0.66808847"
                           y3="0.07173"
                           yFract="0.00811496"
                           z3="3.0509"
                           zFract="0.36870991"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26563"
                           xFract="0.82197512"
                           y3="1.76605"
                           yFract="0.19979674"
                           z3="4.2149"
                           zFract="0.50938261"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82383"
                           xFract="0.65886143"
                           y3="8.56946"
                           yFract="0.96947999"
                           z3="5.39117"
                           zFract="0.65153817"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14955"
                           xFract="0.80884276"
                           y3="1.26252"
                           yFract="0.14283139"
                           z3="6.85533"
                           zFract="0.82848606"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.20885"
                           xFract="0.7024195"
                           y3="2.96675"
                           yFract="0.33563431"
                           z3="0.20359"
                           zFract="0.02460443"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54205"
                           xFract="0.85324706"
                           y3="4.6631"
                           yFract="0.52754574"
                           z3="1.27804"
                           zFract="0.15445476"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08977"
                           xFract="0.68894775"
                           y3="3.12555"
                           yFract="0.35359966"
                           z3="2.59233"
                           zFract="0.31329043"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.12683"
                           xFract="0.8062724"
                           y3="4.65761"
                           yFract="0.52692465"
                           z3="4.28997"
                           zFract="0.51845503"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90652"
                           xFract="0.66821631"
                           y3="3.04809"
                           yFract="0.34483646"
                           z3="5.87201"
                           zFract="0.70964905"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5187"
                           xFract="0.85060543"
                           y3="4.47734"
                           yFract="0.50653035"
                           z3="6.79623"
                           zFract="0.82134366"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92838"
                           xFract="0.67068938"
                           y3="5.95158"
                           yFract="0.67331404"
                           z3="8.04305"
                           zFract="0.97202539"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44041"
                           xFract="0.84174833"
                           y3="7.30092"
                           yFract="0.82596755"
                           z3="1.40674"
                           zFract="0.17000852"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76976"
                           xFract="0.65274438"
                           y3="5.72778"
                           yFract="0.6479951"
                           z3="2.43853"
                           zFract="0.29470326"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3281"
                           xFract="0.82904247"
                           y3="7.22131"
                           yFract="0.81696111"
                           z3="3.91583"
                           zFract="0.47323915"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84511"
                           xFract="0.66126888"
                           y3="6.18722"
                           yFract="0.69997246"
                           z3="5.76461"
                           zFract="0.69666946"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46098"
                           xFract="0.84407545"
                           y3="7.3899"
                           yFract="0.83603403"
                           z3="7.08722"
                           zFract="0.85651062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;;;s8;s4s6;s11;s12;;s8s10s14;s14s15;s12s16;s13s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.481">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82289"
                           xFract="0.99815103"
                           y3="0.01123"
                           yFract="0.00127047"
                           z3="8.20893"
                           zFract="0.99207246"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27972"
                           xFract="0.14477726"
                           y3="1.5603"
                           yFract="0.17651983"
                           z3="1.50708"
                           zFract="0.18213489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60804"
                           xFract="0.97384462"
                           y3="0.11897"
                           yFract="0.01345931"
                           z3="2.81462"
                           zFract="0.3401548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38129"
                           xFract="0.15626807"
                           y3="1.47679"
                           yFract="0.16707218"
                           z3="3.96529"
                           zFract="0.47921653"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62771"
                           xFract="0.97606993"
                           y3="8.63677"
                           yFract="0.9770949"
                           z3="5.35654"
                           zFract="0.64735304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38917"
                           xFract="0.15715955"
                           y3="1.18656"
                           yFract="0.13423788"
                           z3="6.62269"
                           zFract="0.80037086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74734"
                           xFract="0.98960391"
                           y3="2.72046"
                           yFract="0.30777103"
                           z3="8.17228"
                           zFract="0.9876432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63415"
                           xFract="0.18487463"
                           y3="4.21116"
                           yFract="0.47641687"
                           z3="1.22582"
                           zFract="0.14814382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62588"
                           xFract="0.9758629"
                           y3="3.04352"
                           yFract="0.34431945"
                           z3="2.72561"
                           zFract="0.32939769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63592"
                           xFract="0.18507487"
                           y3="4.19828"
                           yFract="0.47495973"
                           z3="3.90003"
                           zFract="0.47132968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06986"
                           xFract="0.0079034"
                           y3="2.7477"
                           yFract="0.31085275"
                           z3="5.61188"
                           zFract="0.6782116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39341"
                           xFract="0.15763923"
                           y3="4.65206"
                           yFract="0.52629677"
                           z3="6.85229"
                           zFract="0.82811867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13423"
                           xFract="0.01518571"
                           y3="6.13369"
                           yFract="0.6939165"
                           z3="8.24893"
                           zFract="0.99690657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26209"
                           xFract="0.14278274"
                           y3="7.51175"
                           yFract="0.84981916"
                           z3="1.49401"
                           zFract="0.18055534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29959"
                           xFract="0.03389321"
                           y3="5.78888"
                           yFract="0.65490746"
                           z3="2.74542"
                           zFract="0.33179179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44549"
                           xFract="0.16353115"
                           y3="7.54137"
                           yFract="0.85317013"
                           z3="4.00859"
                           zFract="0.48444946"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14109"
                           xFract="0.01596179"
                           y3="6.08177"
                           yFract="0.68804269"
                           z3="5.55237"
                           zFract="0.67101965"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7520"
                           xFract="0.19820723"
                           y3="7.58443"
                           yFract="0.85804159"
                           z3="6.92627"
                           zFract="0.83705936"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66117"
                           xFract="0.30106343"
                           y3="0.10076"
                           yFract="0.01139918"
                           z3="0.30379"
                           zFract="0.03671388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59026"
                           xFract="0.51930521"
                           y3="1.63737"
                           yFract="0.18523891"
                           z3="1.30351"
                           zFract="0.15753288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1740"
                           xFract="0.35908091"
                           y3="0.21975"
                           yFract="0.02486075"
                           z3="2.8248"
                           zFract="0.34138509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69851"
                           xFract="0.53155175"
                           y3="1.67926"
                           yFract="0.18997801"
                           z3="4.36103"
                           zFract="0.52704284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08234"
                           xFract="0.34871123"
                           y3="8.78704"
                           yFract="0.99409525"
                           z3="5.37894"
                           zFract="0.65006014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37029"
                           xFract="0.49441957"
                           y3="1.22408"
                           yFract="0.1384826"
                           z3="6.9703"
                           zFract="0.84238051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99421"
                           xFract="0.33874091"
                           y3="2.74241"
                           yFract="0.31025428"
                           z3="8.07937"
                           zFract="0.97641476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39849"
                           xFract="0.49760989"
                           y3="4.27759"
                           yFract="0.48393223"
                           z3="1.30838"
                           zFract="0.15812143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16148"
                           xFract="0.3576645"
                           y3="2.7227"
                           yFract="0.30802445"
                           z3="2.90957"
                           zFract="0.35162978"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40224"
                           xFract="0.49803413"
                           y3="4.3614"
                           yFract="0.49341382"
                           z3="4.21691"
                           zFract="0.50962552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83307"
                           xFract="0.32051082"
                           y3="2.83015"
                           yFract="0.32018048"
                           z3="5.71596"
                           zFract="0.69078997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22175"
                           xFract="0.47761494"
                           y3="4.45661"
                           yFract="0.50418512"
                           z3="7.04052"
                           zFract="0.8508668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99012"
                           xFract="0.3382782"
                           y3="5.83582"
                           yFract="0.66021788"
                           z3="0.06452"
                           zFract="0.00779742"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24664"
                           xFract="0.4804308"
                           y3="7.19796"
                           yFract="0.81431948"
                           z3="1.38581"
                           zFract="0.16747907"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95741"
                           xFract="0.33457765"
                           y3="5.7047"
                           yFract="0.64538401"
                           z3="2.79503"
                           zFract="0.3377873"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4342"
                           xFract="0.50164983"
                           y3="7.18229"
                           yFract="0.8125467"
                           z3="3.90949"
                           zFract="0.47247295"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86195"
                           xFract="0.32377807"
                           y3="5.9200"
                           yFract="0.66974133"
                           z3="5.30143"
                           zFract="0.64069284"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37575"
                           xFract="0.49503727"
                           y3="7.56944"
                           yFract="0.85634575"
                           z3="7.05521"
                           zFract="0.85264212"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78454"
                           xFract="0.65441647"
                           y3="8.7350"
                           yFract="0.98820786"
                           z3="0.25346"
                           zFract="0.03063136"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30787"
                           xFract="0.82675381"
                           y3="1.44204"
                           yFract="0.16314084"
                           z3="1.24262"
                           zFract="0.15017415"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89511"
                           xFract="0.66692547"
                           y3="0.07575"
                           yFract="0.00856975"
                           z3="3.05159"
                           zFract="0.3687933"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25176"
                           xFract="0.82040598"
                           y3="1.7696"
                           yFract="0.20019835"
                           z3="4.21033"
                           zFract="0.50883031"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82191"
                           xFract="0.65864421"
                           y3="8.57051"
                           yFract="0.96959878"
                           z3="5.38538"
                           zFract="0.65083844"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14941"
                           xFract="0.80882692"
                           y3="1.25837"
                           yFract="0.14236189"
                           z3="6.8475"
                           zFract="0.82753978"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21373"
                           xFract="0.70297159"
                           y3="2.9823"
                           yFract="0.33739351"
                           z3="0.19412"
                           zFract="0.02345995"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54133"
                           xFract="0.85316561"
                           y3="4.65619"
                           yFract="0.526764"
                           z3="1.29069"
                           zFract="0.15598354"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09631"
                           xFract="0.68968763"
                           y3="3.1210"
                           yFract="0.35308491"
                           z3="2.59648"
                           zFract="0.31379197"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.13291"
                           xFract="0.80696024"
                           y3="4.66407"
                           yFract="0.52765548"
                           z3="4.29407"
                           zFract="0.51895053"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88211"
                           xFract="0.66545476"
                           y3="3.03245"
                           yFract="0.34306708"
                           z3="5.87092"
                           zFract="0.70951732"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50168"
                           xFract="0.84867992"
                           y3="4.49652"
                           yFract="0.50870022"
                           z3="6.79041"
                           zFract="0.82064029"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92426"
                           xFract="0.67022327"
                           y3="5.95804"
                           yFract="0.67404487"
                           z3="8.04516"
                           zFract="0.97228039"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44674"
                           xFract="0.84246445"
                           y3="7.30574"
                           yFract="0.82651284"
                           z3="1.41379"
                           zFract="0.17086053"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78492"
                           xFract="0.65445946"
                           y3="5.71134"
                           yFract="0.64613521"
                           z3="2.43647"
                           zFract="0.2944543"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33304"
                           xFract="0.82960134"
                           y3="7.21977"
                           yFract="0.81678689"
                           z3="3.90143"
                           zFract="0.47149887"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85301"
                           xFract="0.66216262"
                           y3="6.18328"
                           yFract="0.69952672"
                           z3="5.76753"
                           zFract="0.69702235"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45451"
                           xFract="0.84334349"
                           y3="7.4027"
                           yFract="0.83748212"
                           z3="7.0943"
                           zFract="0.85736626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s8;s4s6;s11;s12;;s8s10s14;s14s15;s12s16;s13s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.482">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82616"
                           xFract="0.99852097"
                           y3="0.01495"
                           yFract="0.00169132"
                           z3="8.21366"
                           zFract="0.99264409"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27309"
                           xFract="0.14402719"
                           y3="1.56271"
                           yFract="0.17679248"
                           z3="1.48837"
                           zFract="0.17987373"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60462"
                           xFract="0.97345771"
                           y3="0.10431"
                           yFract="0.0118008"
                           z3="2.8205"
                           zFract="0.34086542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38013"
                           xFract="0.15613684"
                           y3="1.46532"
                           yFract="0.16577455"
                           z3="3.97736"
                           zFract="0.48067523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61376"
                           xFract="0.97449174"
                           y3="8.61622"
                           yFract="0.97477004"
                           z3="5.36223"
                           zFract="0.64804069"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40191"
                           xFract="0.15860086"
                           y3="1.18201"
                           yFract="0.13372313"
                           z3="6.6431"
                           zFract="0.80283746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74769"
                           xFract="0.9896435"
                           y3="2.72008"
                           yFract="0.30772804"
                           z3="8.17048"
                           zFract="0.98742566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63261"
                           xFract="0.1847004"
                           y3="4.21115"
                           yFract="0.47641574"
                           z3="1.21758"
                           zFract="0.14714799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.63518"
                           xFract="0.97691502"
                           y3="3.03638"
                           yFract="0.34351169"
                           z3="2.71709"
                           zFract="0.32836803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63906"
                           xFract="0.18543011"
                           y3="4.20108"
                           yFract="0.4752765"
                           z3="3.89975"
                           zFract="0.47129584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0682"
                           xFract="0.0077156"
                           y3="2.74805"
                           yFract="0.31089234"
                           z3="5.61914"
                           zFract="0.67908899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39224"
                           xFract="0.15750687"
                           y3="4.65602"
                           yFract="0.52674477"
                           z3="6.84654"
                           zFract="0.82742376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13659"
                           xFract="0.0154527"
                           y3="6.11286"
                           yFract="0.69155996"
                           z3="8.24319"
                           zFract="0.99621287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26694"
                           xFract="0.14333143"
                           y3="7.48951"
                           yFract="0.84730311"
                           z3="1.49116"
                           zFract="0.18021091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30053"
                           xFract="0.03399955"
                           y3="5.78433"
                           yFract="0.65439271"
                           z3="2.75428"
                           zFract="0.33286254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43691"
                           xFract="0.16256048"
                           y3="7.53967"
                           yFract="0.85297781"
                           z3="4.01921"
                           zFract="0.48573292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14926"
                           xFract="0.01688608"
                           y3="6.08321"
                           yFract="0.6882056"
                           z3="5.55821"
                           zFract="0.67172543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7695"
                           xFract="0.20018704"
                           y3="7.58291"
                           yFract="0.85786963"
                           z3="6.91634"
                           zFract="0.83585929"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66331"
                           xFract="0.30130554"
                           y3="0.13805"
                           yFract="0.01561787"
                           z3="0.30911"
                           zFract="0.03735682"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59614"
                           xFract="0.51997042"
                           y3="1.64559"
                           yFract="0.18616886"
                           z3="1.29881"
                           zFract="0.15696487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1647"
                           xFract="0.35802878"
                           y3="0.22647"
                           yFract="0.025621"
                           z3="2.83383"
                           zFract="0.34247639"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70178"
                           xFract="0.53192169"
                           y3="1.68838"
                           yFract="0.19100977"
                           z3="4.35962"
                           zFract="0.52687243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07922"
                           xFract="0.34835826"
                           y3="8.79368"
                           yFract="0.99484644"
                           z3="5.36063"
                           zFract="0.64784733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36151"
                           xFract="0.49342627"
                           y3="1.22269"
                           yFract="0.13832534"
                           z3="6.96438"
                           zFract="0.84166506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98891"
                           xFract="0.33814131"
                           y3="2.76223"
                           yFract="0.31249655"
                           z3="8.08312"
                           zFract="0.97686796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3815"
                           xFract="0.49568778"
                           y3="4.28332"
                           yFract="0.48458048"
                           z3="1.31933"
                           zFract="0.15944477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16134"
                           xFract="0.35764866"
                           y3="2.71994"
                           yFract="0.3077122"
                           z3="2.9076"
                           zFract="0.3513917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41618"
                           xFract="0.49961119"
                           y3="4.36853"
                           yFract="0.49422045"
                           z3="4.21963"
                           zFract="0.50995424"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8356"
                           xFract="0.32079705"
                           y3="2.83426"
                           yFract="0.32064545"
                           z3="5.7173"
                           zFract="0.69095191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23305"
                           xFract="0.47889333"
                           y3="4.44265"
                           yFract="0.5026058"
                           z3="7.03877"
                           zFract="0.8506553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99404"
                           xFract="0.33872168"
                           y3="5.82515"
                           yFract="0.65901076"
                           z3="0.05151"
                           zFract="0.00622513"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24259"
                           xFract="0.47997261"
                           y3="7.19679"
                           yFract="0.81418711"
                           z3="1.38876"
                           zFract="0.16783558"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94714"
                           xFract="0.33341579"
                           y3="5.69994"
                           yFract="0.64484551"
                           z3="2.80842"
                           zFract="0.33940552"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43802"
                           xFract="0.502082"
                           y3="7.19667"
                           yFract="0.81417354"
                           z3="3.91417"
                           zFract="0.47303854"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87711"
                           xFract="0.32549315"
                           y3="5.91119"
                           yFract="0.66874464"
                           z3="5.30652"
                           zFract="0.64130798"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37399"
                           xFract="0.49483816"
                           y3="7.56681"
                           yFract="0.85604821"
                           z3="7.06649"
                           zFract="0.85400534"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78192"
                           xFract="0.65412007"
                           y3="8.74383"
                           yFract="0.98920681"
                           z3="0.23407"
                           zFract="0.02828802"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31335"
                           xFract="0.82737378"
                           y3="1.43404"
                           yFract="0.16223579"
                           z3="1.23149"
                           zFract="0.14882906"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88469"
                           xFract="0.66574664"
                           y3="0.08002"
                           yFract="0.00905282"
                           z3="3.04967"
                           zFract="0.36856126"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23767"
                           xFract="0.81881195"
                           y3="1.77218"
                           yFract="0.20049023"
                           z3="4.20631"
                           zFract="0.50834448"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82056"
                           xFract="0.65849149"
                           y3="8.57236"
                           yFract="0.96980807"
                           z3="5.38039"
                           zFract="0.65023538"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14955"
                           xFract="0.80884276"
                           y3="1.25396"
                           yFract="0.14186298"
                           z3="6.83966"
                           zFract="0.8265923"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21693"
                           xFract="0.70333361"
                           y3="3.00013"
                           yFract="0.33941065"
                           z3="0.18139"
                           zFract="0.0219215"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54122"
                           xFract="0.85315316"
                           y3="4.64914"
                           yFract="0.52596642"
                           z3="1.30274"
                           zFract="0.15743982"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10229"
                           xFract="0.69036416"
                           y3="3.11652"
                           yFract="0.35257808"
                           z3="2.60186"
                           zFract="0.31444215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.13977"
                           xFract="0.80773633"
                           y3="4.67012"
                           yFract="0.52833993"
                           z3="4.2980"
                           zFract="0.51942548"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85708"
                           xFract="0.66262307"
                           y3="3.01727"
                           yFract="0.34134973"
                           z3="5.8697"
                           zFract="0.70936988"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48513"
                           xFract="0.84680759"
                           y3="4.51623"
                           yFract="0.51093005"
                           z3="6.78523"
                           zFract="0.82001428"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91939"
                           xFract="0.66967232"
                           y3="5.96358"
                           yFract="0.67467162"
                           z3="8.0500"
                           zFract="0.97286531"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45258"
                           xFract="0.84312514"
                           y3="7.31068"
                           yFract="0.82707171"
                           z3="1.42116"
                           zFract="0.17175121"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80072"
                           xFract="0.65624695"
                           y3="5.69554"
                           yFract="0.64434773"
                           z3="2.43583"
                           zFract="0.29437696"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33792"
                           xFract="0.83015343"
                           y3="7.2168"
                           yFract="0.81645088"
                           z3="3.88735"
                           zFract="0.46979726"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86061"
                           xFract="0.66302242"
                           y3="6.17789"
                           yFract="0.69891694"
                           z3="5.76853"
                           zFract="0.6971432"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44704"
                           xFract="0.84249839"
                           y3="7.41629"
                           yFract="0.83901958"
                           z3="7.09993"
                           zFract="0.85804666"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;s8;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.483">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83012"
                           xFract="0.99896897"
                           y3="0.01929"
                           yFract="0.00218232"
                           z3="8.21904"
                           zFract="0.99329428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26686"
                           xFract="0.14332238"
                           y3="1.56545"
                           yFract="0.17710246"
                           z3="1.46988"
                           zFract="0.17763916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60111"
                           xFract="0.97306062"
                           y3="0.0899"
                           yFract="0.01017057"
                           z3="2.8263"
                           zFract="0.34156637"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37893"
                           xFract="0.15600108"
                           y3="1.45369"
                           yFract="0.16445883"
                           z3="3.99066"
                           zFract="0.48228257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59986"
                           xFract="0.9729192"
                           y3="8.59671"
                           yFract="0.97256284"
                           z3="5.36832"
                           zFract="0.64877669"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41518"
                           xFract="0.16010212"
                           y3="1.17723"
                           yFract="0.13318236"
                           z3="6.66457"
                           zFract="0.80543217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74879"
                           xFract="0.98976795"
                           y3="2.72093"
                           yFract="0.3078242"
                           z3="8.16779"
                           zFract="0.98710057"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6302"
                           xFract="0.18442776"
                           y3="4.21093"
                           yFract="0.47639085"
                           z3="1.20975"
                           zFract="0.14620172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.64497"
                           xFract="0.97802259"
                           y3="3.02958"
                           yFract="0.34274239"
                           z3="2.70874"
                           zFract="0.32735891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64097"
                           xFract="0.18564619"
                           y3="4.20301"
                           yFract="0.47549485"
                           z3="3.90155"
                           zFract="0.47151337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06603"
                           xFract="0.0074701"
                           y3="2.75008"
                           yFract="0.311122"
                           z3="5.62598"
                           zFract="0.67991563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39185"
                           xFract="0.15746275"
                           y3="4.65801"
                           yFract="0.5269699"
                           z3="6.8412"
                           zFract="0.82677841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13963"
                           xFract="0.01579662"
                           y3="6.09076"
                           yFract="0.68905975"
                           z3="8.2374"
                           zFract="0.99551314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27329"
                           xFract="0.14404982"
                           y3="7.46735"
                           yFract="0.8447961"
                           z3="1.48878"
                           zFract="0.17992328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30036"
                           xFract="0.03398032"
                           y3="5.77927"
                           yFract="0.65382027"
                           z3="2.76357"
                           zFract="0.33398527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42908"
                           xFract="0.16167465"
                           y3="7.53784"
                           yFract="0.85277077"
                           z3="4.02973"
                           zFract="0.48700429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15684"
                           xFract="0.01774362"
                           y3="6.08498"
                           yFract="0.68840584"
                           z3="5.56303"
                           zFract="0.67230794"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78618"
                           xFract="0.20207408"
                           y3="7.57997"
                           yFract="0.85753703"
                           z3="6.90602"
                           zFract="0.83461209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.66742"
                           xFract="0.30177051"
                           y3="0.17597"
                           yFract="0.01990783"
                           z3="0.31402"
                           zFract="0.03795021"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60161"
                           xFract="0.52058926"
                           y3="1.65328"
                           yFract="0.18703884"
                           z3="1.29454"
                           zFract="0.15644883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1553"
                           xFract="0.35696534"
                           y3="0.23271"
                           yFract="0.02632694"
                           z3="2.84241"
                           zFract="0.3435133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70443"
                           xFract="0.53222149"
                           y3="1.69733"
                           yFract="0.19202231"
                           z3="4.3581"
                           zFract="0.52668874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07649"
                           xFract="0.34804941"
                           y3="8.80074"
                           yFract="0.99564515"
                           z3="5.34119"
                           zFract="0.64549795"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.35363"
                           xFract="0.49253479"
                           y3="1.2216"
                           yFract="0.13820203"
                           z3="6.95825"
                           zFract="0.84092423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98211"
                           xFract="0.33737201"
                           y3="2.78201"
                           yFract="0.3147343"
                           z3="8.08816"
                           zFract="0.97747706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36357"
                           xFract="0.49365932"
                           y3="4.28845"
                           yFract="0.48516085"
                           z3="1.32972"
                           zFract="0.16070043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16084"
                           xFract="0.35759209"
                           y3="2.71762"
                           yFract="0.30744974"
                           z3="2.90452"
                           zFract="0.35101947"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43115"
                           xFract="0.50130478"
                           y3="4.37557"
                           yFract="0.4950169"
                           z3="4.22283"
                           zFract="0.51034097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83844"
                           xFract="0.32111834"
                           y3="2.83893"
                           yFract="0.32117378"
                           z3="5.71708"
                           zFract="0.69092532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24573"
                           xFract="0.48032785"
                           y3="4.42849"
                           yFract="0.50100385"
                           z3="7.0354"
                           zFract="0.85024803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9963"
                           xFract="0.33897736"
                           y3="5.81546"
                           yFract="0.65791451"
                           z3="0.03831"
                           zFract="0.00462987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23904"
                           xFract="0.47957099"
                           y3="7.19711"
                           yFract="0.81422331"
                           z3="1.39209"
                           zFract="0.16823802"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93651"
                           xFract="0.33221319"
                           y3="5.69611"
                           yFract="0.64441221"
                           z3="2.82055"
                           zFract="0.34087146"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44198"
                           xFract="0.50253"
                           y3="7.21101"
                           yFract="0.81579585"
                           z3="3.91931"
                           zFract="0.47365972"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89234"
                           xFract="0.32721616"
                           y3="5.90265"
                           yFract="0.66777849"
                           z3="5.31262"
                           zFract="0.64204518"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37074"
                           xFract="0.49447048"
                           y3="7.56345"
                           yFract="0.85566808"
                           z3="7.0777"
                           zFract="0.8553601"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77997"
                           xFract="0.65389946"
                           y3="8.75226"
                           yFract="0.99016052"
                           z3="0.21452"
                           zFract="0.02592535"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31962"
                           xFract="0.82808311"
                           y3="1.42411"
                           yFract="0.16111239"
                           z3="1.22239"
                           zFract="0.1477293"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87421"
                           xFract="0.66456102"
                           y3="0.08452"
                           yFract="0.00956192"
                           z3="3.04507"
                           zFract="0.36800534"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2236"
                           xFract="0.81722018"
                           y3="1.77376"
                           yFract="0.20066898"
                           z3="4.20292"
                           zFract="0.50793479"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81978"
                           xFract="0.65840324"
                           y3="8.57497"
                           yFract="0.97010335"
                           z3="5.37628"
                           zFract="0.64973867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14999"
                           xFract="0.80889254"
                           y3="1.24938"
                           yFract="0.14134483"
                           z3="6.83185"
                           zFract="0.82564843"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21847"
                           xFract="0.70350783"
                           y3="3.01998"
                           yFract="0.34165632"
                           z3="0.16567"
                           zFract="0.02002169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54183"
                           xFract="0.85322217"
                           y3="4.64201"
                           yFract="0.52515979"
                           z3="1.31406"
                           zFract="0.15880788"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10763"
                           xFract="0.69096828"
                           y3="3.11216"
                           yFract="0.35208483"
                           z3="2.60827"
                           zFract="0.31521682"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.14743"
                           xFract="0.80860292"
                           y3="4.67565"
                           yFract="0.52896555"
                           z3="4.30174"
                           zFract="0.51987747"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83179"
                           xFract="0.65976196"
                           y3="3.00274"
                           yFract="0.33970593"
                           z3="5.86847"
                           zFract="0.70922123"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46911"
                           xFract="0.84499521"
                           y3="4.53622"
                           yFract="0.51319156"
                           z3="6.7807"
                           zFract="0.81946681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91381"
                           xFract="0.66904104"
                           y3="5.96817"
                           yFract="0.6751909"
                           z3="8.05759"
                           zFract="0.97378259"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45789"
                           xFract="0.84372587"
                           y3="7.31565"
                           yFract="0.82763398"
                           z3="1.42861"
                           zFract="0.17265157"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8169"
                           xFract="0.65807742"
                           y3="5.68063"
                           yFract="0.64266093"
                           z3="2.43663"
                           zFract="0.29447364"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34257"
                           xFract="0.83067949"
                           y3="7.21236"
                           yFract="0.81594858"
                           z3="3.87375"
                           zFract="0.46815367"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8678"
                           xFract="0.66383584"
                           y3="6.17121"
                           yFract="0.69816121"
                           z3="5.76763"
                           zFract="0.69703443"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43864"
                           xFract="0.84154808"
                           y3="7.43045"
                           yFract="0.84062153"
                           z3="7.10422"
                           zFract="0.85856512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.484">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83481"
                           xFract="0.99949956"
                           y3="0.02407"
                           yFract="0.00272309"
                           z3="8.22502"
                           zFract="0.99401698"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26098"
                           xFract="0.14265717"
                           y3="1.56854"
                           yFract="0.17745204"
                           z3="1.45195"
                           zFract="0.17547227"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59767"
                           xFract="0.97267144"
                           y3="0.0760"
                           yFract="0.00859803"
                           z3="2.83194"
                           zFract="0.34224798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37762"
                           xFract="0.15585288"
                           y3="1.44201"
                           yFract="0.16313745"
                           z3="4.00505"
                           zFract="0.48402164"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58613"
                           xFract="0.9713659"
                           y3="8.57846"
                           yFract="0.97049818"
                           z3="5.37477"
                           zFract="0.64955619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42881"
                           xFract="0.16164411"
                           y3="1.17239"
                           yFract="0.1326348"
                           z3="6.6868"
                           zFract="0.80811873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75053"
                           xFract="0.9899648"
                           y3="2.7231"
                           yFract="0.3080697"
                           z3="8.16414"
                           zFract="0.98665946"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6269"
                           xFract="0.18405442"
                           y3="4.21056"
                           yFract="0.476349"
                           z3="1.20246"
                           zFract="0.1453207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.65518"
                           xFract="0.97917766"
                           y3="3.02309"
                           yFract="0.34200816"
                           z3="2.70068"
                           zFract="0.32638483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64156"
                           xFract="0.18571294"
                           y3="4.2039"
                           yFract="0.47559554"
                           z3="3.90553"
                           zFract="0.47199437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06338"
                           xFract="0.0071703"
                           y3="2.75368"
                           yFract="0.31152927"
                           z3="5.63239"
                           zFract="0.68069029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3923"
                           xFract="0.15751366"
                           y3="4.65787"
                           yFract="0.52695406"
                           z3="6.83624"
                           zFract="0.82617898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14313"
                           xFract="0.01619258"
                           y3="6.06771"
                           yFract="0.68645205"
                           z3="8.23163"
                           zFract="0.99481581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28122"
                           xFract="0.14494696"
                           y3="7.44549"
                           yFract="0.84232304"
                           z3="1.48675"
                           zFract="0.17967795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29907"
                           xFract="0.03383438"
                           y3="5.77372"
                           yFract="0.65319238"
                           z3="2.77324"
                           zFract="0.33515391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4221"
                           xFract="0.16088499"
                           y3="7.53586"
                           yFract="0.85254677"
                           z3="4.04008"
                           zFract="0.48825512"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16371"
                           xFract="0.01852084"
                           y3="6.08709"
                           yFract="0.68864455"
                           z3="5.56681"
                           zFract="0.67276477"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80199"
                           xFract="0.2038627"
                           y3="7.57573"
                           yFract="0.85705735"
                           z3="6.89553"
                           zFract="0.83334434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.6735"
                           xFract="0.30245835"
                           y3="0.21396"
                           yFract="0.02420572"
                           z3="0.31849"
                           zFract="0.03849042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6067"
                           xFract="0.5211651"
                           y3="1.66046"
                           yFract="0.18785113"
                           z3="1.29069"
                           zFract="0.15598354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14588"
                           xFract="0.35589964"
                           y3="0.23842"
                           yFract="0.02697293"
                           z3="2.85038"
                           zFract="0.3444765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70632"
                           xFract="0.53243531"
                           y3="1.70597"
                           yFract="0.19299977"
                           z3="4.35633"
                           zFract="0.52647483"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0742"
                           xFract="0.34779034"
                           y3="8.80818"
                           yFract="0.99648686"
                           z3="5.32086"
                           zFract="0.64304101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34656"
                           xFract="0.49173495"
                           y3="1.22087"
                           yFract="0.13811944"
                           z3="6.95196"
                           zFract="0.84016407"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97391"
                           xFract="0.33644433"
                           y3="2.80152"
                           yFract="0.31694151"
                           z3="8.09442"
                           zFract="0.9782336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34491"
                           xFract="0.49154828"
                           y3="4.29295"
                           yFract="0.48566994"
                           z3="1.33956"
                           zFract="0.16188962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15993"
                           xFract="0.35748914"
                           y3="2.71577"
                           yFract="0.30724044"
                           z3="2.90038"
                           zFract="0.35051914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44708"
                           xFract="0.50310697"
                           y3="4.38244"
                           yFract="0.49579412"
                           z3="4.22641"
                           zFract="0.51077363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84151"
                           xFract="0.32146566"
                           y3="2.84411"
                           yFract="0.3217598"
                           z3="5.71529"
                           zFract="0.69070899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25981"
                           xFract="0.48192075"
                           y3="4.4143"
                           yFract="0.49939851"
                           z3="7.03051"
                           zFract="0.84965706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99694"
                           xFract="0.33904976"
                           y3="5.80686"
                           yFract="0.65694158"
                           z3="0.02501"
                           zFract="0.00302253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23596"
                           xFract="0.47922255"
                           y3="7.19884"
                           yFract="0.81441903"
                           z3="1.39582"
                           zFract="0.1686888"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92572"
                           xFract="0.3309925"
                           y3="5.6934"
                           yFract="0.64410562"
                           z3="2.83133"
                           zFract="0.34217425"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4460"
                           xFract="0.50298479"
                           y3="7.22505"
                           yFract="0.81738422"
                           z3="3.92479"
                           zFract="0.47432199"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9076"
                           xFract="0.32894255"
                           y3="5.89442"
                           yFract="0.66684741"
                           z3="5.3197"
                           zFract="0.64290082"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36598"
                           xFract="0.49393197"
                           y3="7.5594"
                           yFract="0.8552099"
                           z3="7.08863"
                           zFract="0.85668103"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77872"
                           xFract="0.65375804"
                           y3="8.76025"
                           yFract="0.99106444"
                           z3="0.19501"
                           zFract="0.02356751"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32642"
                           xFract="0.82885241"
                           y3="1.41255"
                           yFract="0.15980458"
                           z3="1.21526"
                           zFract="0.14686762"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86378"
                           xFract="0.66338105"
                           y3="0.08922"
                           yFract="0.01009364"
                           z3="3.03775"
                           zFract="0.3671207"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20982"
                           xFract="0.81566122"
                           y3="1.77433"
                           yFract="0.20073347"
                           z3="4.20025"
                           zFract="0.50761212"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81956"
                           xFract="0.65837835"
                           y3="8.57828"
                           yFract="0.97047781"
                           z3="5.37313"
                           zFract="0.64935799"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15075"
                           xFract="0.80897852"
                           y3="1.24472"
                           yFract="0.14081764"
                           z3="6.82412"
                           zFract="0.82471424"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21845"
                           xFract="0.70350557"
                           y3="3.04153"
                           yFract="0.34409432"
                           z3="0.1473"
                           zFract="0.01780162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5433"
                           xFract="0.85338848"
                           y3="4.63482"
                           yFract="0.52434637"
                           z3="1.32452"
                           zFract="0.160072"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11225"
                           xFract="0.69149095"
                           y3="3.10797"
                           yFract="0.3516108"
                           z3="2.61547"
                           zFract="0.31608696"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.15588"
                           xFract="0.80955888"
                           y3="4.68053"
                           yFract="0.52951763"
                           z3="4.30524"
                           zFract="0.52030046"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80661"
                           xFract="0.65691329"
                           y3="2.98905"
                           yFract="0.33815715"
                           z3="5.86738"
                           zFract="0.7090895"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45368"
                           xFract="0.84324959"
                           y3="4.55625"
                           yFract="0.51545759"
                           z3="6.7768"
                           zFract="0.81899549"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90754"
                           xFract="0.66833171"
                           y3="5.97181"
                           yFract="0.6756027"
                           z3="8.06793"
                           zFract="0.97503221"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46261"
                           xFract="0.84425986"
                           y3="7.32057"
                           yFract="0.82819059"
                           z3="1.43591"
                           zFract="0.17353379"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83319"
                           xFract="0.65992034"
                           y3="5.6668"
                           yFract="0.64109631"
                           z3="2.43889"
                           zFract="0.29474677"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34684"
                           xFract="0.83116257"
                           y3="7.20642"
                           yFract="0.81527657"
                           z3="3.86078"
                           zFract="0.4665862"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87447"
                           xFract="0.66459043"
                           y3="6.16341"
                           yFract="0.69727879"
                           z3="5.76486"
                           zFract="0.69669967"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42942"
                           xFract="0.84050501"
                           y3="7.44497"
                           yFract="0.84226421"
                           z3="7.10733"
                           zFract="0.85894097"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s1s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42s46;s7s46s47;s30s36s48;s37s44;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.485">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00102"
                           xFract="0.00011539"
                           y3="0.02906"
                           yFract="0.00328762"
                           z3="8.23152"
                           zFract="0.99480252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25539"
                           xFract="0.14202476"
                           y3="1.57204"
                           yFract="0.177848"
                           z3="1.43494"
                           zFract="0.17341657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59447"
                           xFract="0.97230942"
                           y3="0.06284"
                           yFract="0.00710921"
                           z3="2.83738"
                           zFract="0.34290541"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37612"
                           xFract="0.15568318"
                           y3="1.43039"
                           yFract="0.16182285"
                           z3="4.02039"
                           zFract="0.48587553"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57272"
                           xFract="0.9698488"
                           y3="8.56169"
                           yFract="0.96860095"
                           z3="5.38154"
                           zFract="0.65037436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44267"
                           xFract="0.16321212"
                           y3="1.16766"
                           yFract="0.13209969"
                           z3="6.70948"
                           zFract="0.81085967"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75281"
                           xFract="0.99022274"
                           y3="2.72664"
                           yFract="0.30847019"
                           z3="8.15947"
                           zFract="0.98609507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62265"
                           xFract="0.18357361"
                           y3="4.21015"
                           yFract="0.47630261"
                           z3="1.19585"
                           zFract="0.14452186"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66574"
                           xFract="0.98037234"
                           y3="3.01686"
                           yFract="0.34130335"
                           z3="2.69306"
                           zFract="0.32546393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64079"
                           xFract="0.18562582"
                           y3="4.20361"
                           yFract="0.47556273"
                           z3="3.91174"
                           zFract="0.47274487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06031"
                           xFract="0.00682299"
                           y3="2.7587"
                           yFract="0.3120972"
                           z3="5.63835"
                           zFract="0.68141058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39366"
                           xFract="0.15766752"
                           y3="4.65549"
                           yFract="0.52668481"
                           z3="6.83162"
                           zFract="0.82562064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14689"
                           xFract="0.01661796"
                           y3="6.04405"
                           yFract="0.68377535"
                           z3="8.22591"
                           zFract="0.99412454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29077"
                           xFract="0.14602737"
                           y3="7.42412"
                           yFract="0.83990541"
                           z3="1.48496"
                           zFract="0.17946162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29664"
                           xFract="0.03355947"
                           y3="5.76767"
                           yFract="0.65250794"
                           z3="2.78325"
                           zFract="0.33636365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41606"
                           xFract="0.16020167"
                           y3="7.5337"
                           yFract="0.85230241"
                           z3="4.05015"
                           zFract="0.48947211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16977"
                           xFract="0.01920642"
                           y3="6.08955"
                           yFract="0.68892286"
                           z3="5.56954"
                           zFract="0.67309469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81688"
                           xFract="0.20554723"
                           y3="7.57032"
                           yFract="0.8564453"
                           z3="6.88505"
                           zFract="0.83207781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.68154"
                           xFract="0.30336793"
                           y3="0.25148"
                           yFract="0.02845043"
                           z3="0.32248"
                           zFract="0.03897262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61145"
                           xFract="0.52170248"
                           y3="1.66714"
                           yFract="0.18860685"
                           z3="1.28721"
                           zFract="0.15556298"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13651"
                           xFract="0.35483959"
                           y3="0.24355"
                           yFract="0.02755329"
                           z3="2.85757"
                           zFract="0.34534543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.7073"
                           xFract="0.53254618"
                           y3="1.71412"
                           yFract="0.19392179"
                           z3="4.35416"
                           zFract="0.52621258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0724"
                           xFract="0.3475867"
                           y3="8.81597"
                           yFract="0.99736815"
                           z3="5.29989"
                           zFract="0.64050673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34023"
                           xFract="0.49101882"
                           y3="1.22055"
                           yFract="0.13808324"
                           z3="6.94556"
                           zFract="0.83939061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96444"
                           xFract="0.33537297"
                           y3="2.82057"
                           yFract="0.31909667"
                           z3="8.10175"
                           zFract="0.97911945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32572"
                           xFract="0.48937727"
                           y3="4.29683"
                           yFract="0.48610889"
                           z3="1.34888"
                           zFract="0.16301597"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15852"
                           xFract="0.35732963"
                           y3="2.71444"
                           yFract="0.30708998"
                           z3="2.89527"
                           zFract="0.34990158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46386"
                           xFract="0.50500533"
                           y3="4.3891"
                           yFract="0.49654758"
                           z3="4.23027"
                           zFract="0.51124012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84476"
                           xFract="0.32183334"
                           y3="2.84973"
                           yFract="0.3223956"
                           z3="5.71197"
                           zFract="0.69030776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27522"
                           xFract="0.48366411"
                           y3="4.40027"
                           yFract="0.49781126"
                           z3="7.0242"
                           zFract="0.84889448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99606"
                           xFract="0.3389502"
                           y3="5.79939"
                           yFract="0.65609648"
                           z3="0.01168"
                           zFract="0.00141156"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23334"
                           xFract="0.47892614"
                           y3="7.20189"
                           yFract="0.81476409"
                           z3="1.39994"
                           zFract="0.16918672"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91496"
                           xFract="0.3297752"
                           y3="5.69198"
                           yFract="0.64394498"
                           z3="2.84069"
                           zFract="0.34330544"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4500"
                           xFract="0.50343732"
                           y3="7.23855"
                           yFract="0.8189115"
                           z3="3.93049"
                           zFract="0.47501086"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92283"
                           xFract="0.33066555"
                           y3="5.88658"
                           yFract="0.66596046"
                           z3="5.32773"
                           zFract="0.64387127"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35972"
                           xFract="0.49322376"
                           y3="7.55469"
                           yFract="0.85467705"
                           z3="7.09904"
                           zFract="0.8579391"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77816"
                           xFract="0.65369469"
                           y3="8.76778"
                           yFract="0.99191632"
                           z3="0.17574"
                           zFract="0.02123868"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3335"
                           xFract="0.82965339"
                           y3="1.39974"
                           yFract="0.15835536"
                           z3="1.21002"
                           zFract="0.14623435"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8535"
                           xFract="0.66221805"
                           y3="0.09409"
                           yFract="0.01064459"
                           z3="3.02774"
                           zFract="0.36591096"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19658"
                           xFract="0.81416335"
                           y3="1.77387"
                           yFract="0.20068143"
                           z3="4.19839"
                           zFract="0.50738733"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81991"
                           xFract="0.65841795"
                           y3="8.58223"
                           yFract="0.97092468"
                           z3="5.37095"
                           zFract="0.64909453"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15185"
                           xFract="0.80910296"
                           y3="1.24011"
                           yFract="0.1402961"
                           z3="6.81651"
                           zFract="0.82379455"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21699"
                           xFract="0.7033404"
                           y3="3.06442"
                           yFract="0.34668391"
                           z3="0.12666"
                           zFract="0.01530722"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54574"
                           xFract="0.85366452"
                           y3="4.62758"
                           yFract="0.52352729"
                           z3="1.33398"
                           zFract="0.16121526"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11609"
                           xFract="0.69192538"
                           y3="3.10401"
                           yFract="0.3511628"
                           z3="2.62323"
                           zFract="0.31702478"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.16514"
                           xFract="0.81060649"
                           y3="4.68467"
                           yFract="0.529986"
                           z3="4.3085"
                           zFract="0.52069444"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78195"
                           xFract="0.65412346"
                           y3="2.97636"
                           yFract="0.3367215"
                           z3="5.86654"
                           zFract="0.70898799"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43892"
                           xFract="0.84157976"
                           y3="4.57608"
                           yFract="0.517701"
                           z3="6.77355"
                           zFract="0.81860271"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90064"
                           xFract="0.66755109"
                           y3="5.97451"
                           yFract="0.67590815"
                           z3="8.08092"
                           zFract="0.97660208"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46672"
                           xFract="0.84472483"
                           y3="7.32536"
                           yFract="0.82873249"
                           z3="1.4428"
                           zFract="0.17436647"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8493"
                           xFract="0.6617429"
                           y3="5.65424"
                           yFract="0.63967537"
                           z3="2.44259"
                           zFract="0.29519392"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35057"
                           xFract="0.83158455"
                           y3="7.1990"
                           yFract="0.81443713"
                           z3="3.84862"
                           zFract="0.46511663"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88049"
                           xFract="0.66527149"
                           y3="6.15471"
                           yFract="0.69629454"
                           z3="5.76033"
                           zFract="0.69615221"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41947"
                           xFract="0.83937934"
                           y3="7.45958"
                           yFract="0.84391707"
                           z3="7.10942"
                           zFract="0.85919356"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s26;s31;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42;s7s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.486">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00722"
                           xFract="0.00081681"
                           y3="0.03405"
                           yFract="0.00385214"
                           z3="8.23844"
                           zFract="0.99563882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25002"
                           xFract="0.14141724"
                           y3="1.57597"
                           yFract="0.17829261"
                           z3="1.41919"
                           zFract="0.17151313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59166"
                           xFract="0.97199152"
                           y3="0.05066"
                           yFract="0.00573127"
                           z3="2.84256"
                           zFract="0.34353143"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37434"
                           xFract="0.15548181"
                           y3="1.41896"
                           yFract="0.16052976"
                           z3="4.03655"
                           zFract="0.48782851"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55975"
                           xFract="0.96838148"
                           y3="8.54658"
                           yFract="0.96689153"
                           z3="5.38858"
                           zFract="0.65122516"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4566"
                           xFract="0.16478804"
                           y3="1.16322"
                           yFract="0.13159738"
                           z3="6.73225"
                           zFract="0.81361149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75548"
                           xFract="0.9905248"
                           y3="2.73159"
                           yFract="0.30903019"
                           z3="8.15379"
                           zFract="0.98540863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6174"
                           xFract="0.18297967"
                           y3="4.20979"
                           yFract="0.47626188"
                           z3="1.19004"
                           zFract="0.14381971"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67655"
                           xFract="0.98159529"
                           y3="3.01087"
                           yFract="0.34062569"
                           z3="2.6860"
                           zFract="0.32461071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63863"
                           xFract="0.18538146"
                           y3="4.20203"
                           yFract="0.47538398"
                           z3="3.92022"
                           zFract="0.4737697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05685"
                           xFract="0.00643155"
                           y3="2.76502"
                           yFract="0.31281219"
                           z3="5.64383"
                           zFract="0.68207285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39593"
                           xFract="0.15792433"
                           y3="4.6508"
                           yFract="0.52615422"
                           z3="6.82729"
                           zFract="0.82509735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15074"
                           xFract="0.01705351"
                           y3="6.02009"
                           yFract="0.68106471"
                           z3="8.22033"
                           zFract="0.99345018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30193"
                           xFract="0.14728992"
                           y3="7.4034"
                           yFract="0.83756131"
                           z3="1.48331"
                           zFract="0.17926222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29309"
                           xFract="0.03315785"
                           y3="5.76118"
                           yFract="0.65177371"
                           z3="2.7935"
                           zFract="0.33760239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41102"
                           xFract="0.15963149"
                           y3="7.53135"
                           yFract="0.85203655"
                           z3="4.05987"
                           zFract="0.4906468"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17495"
                           xFract="0.01979244"
                           y3="6.0923"
                           yFract="0.68923397"
                           z3="5.57123"
                           zFract="0.67329893"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83078"
                           xFract="0.20711977"
                           y3="7.56387"
                           yFract="0.8557156"
                           z3="6.87475"
                           zFract="0.83083302"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.69159"
                           xFract="0.30450491"
                           y3="0.28798"
                           yFract="0.03257975"
                           z3="0.32599"
                           zFract="0.03939682"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61591"
                           xFract="0.52220704"
                           y3="1.67333"
                           yFract="0.18930714"
                           z3="1.28409"
                           zFract="0.15518592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12723"
                           xFract="0.35378973"
                           y3="0.24806"
                           yFract="0.02806352"
                           z3="2.86381"
                           zFract="0.34609955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70722"
                           xFract="0.53253713"
                           y3="1.7216"
                           yFract="0.19476802"
                           z3="4.35141"
                           zFract="0.52588023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07113"
                           xFract="0.34744302"
                           y3="8.82406"
                           yFract="0.99828339"
                           z3="5.2786"
                           zFract="0.63793377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33454"
                           xFract="0.4903751"
                           y3="1.22066"
                           yFract="0.13809568"
                           z3="6.9391"
                           zFract="0.8386099"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95387"
                           xFract="0.33417717"
                           y3="2.83895"
                           yFract="0.32117604"
                           z3="8.10998"
                           zFract="0.98011407"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30626"
                           xFract="0.48717573"
                           y3="4.30011"
                           yFract="0.48647996"
                           z3="1.3577"
                           zFract="0.16408189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15653"
                           xFract="0.35710449"
                           y3="2.71366"
                           yFract="0.30700173"
                           z3="2.88929"
                           zFract="0.34917889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48138"
                           xFract="0.5069874"
                           y3="4.39552"
                           yFract="0.49727389"
                           z3="4.2343"
                           zFract="0.51172716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84814"
                           xFract="0.32221572"
                           y3="2.85572"
                           yFract="0.32307326"
                           z3="5.70715"
                           zFract="0.68972525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29184"
                           xFract="0.48554436"
                           y3="4.38659"
                           yFract="0.49626362"
                           z3="7.01665"
                           zFract="0.84798204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99378"
                           xFract="0.33869226"
                           y3="5.79308"
                           yFract="0.65538262"
                           z3="8.27293"
                           zFract="0.99980704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23113"
                           xFract="0.47867612"
                           y3="7.20617"
                           yFract="0.81524829"
                           z3="1.40443"
                           zFract="0.16972935"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90437"
                           xFract="0.32857713"
                           y3="5.69197"
                           yFract="0.64394384"
                           z3="2.8486"
                           zFract="0.34426138"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4539"
                           xFract="0.50387853"
                           y3="7.25127"
                           yFract="0.82035054"
                           z3="3.93632"
                           zFract="0.47571543"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93798"
                           xFract="0.3323795"
                           y3="5.87915"
                           yFract="0.66511989"
                           z3="5.33666"
                           zFract="0.64495049"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35202"
                           xFract="0.49235265"
                           y3="7.54937"
                           yFract="0.85407519"
                           z3="7.10875"
                           zFract="0.85911258"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77826"
                           xFract="0.653706"
                           y3="8.77482"
                           yFract="0.99271277"
                           z3="0.15691"
                           zFract="0.01896302"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34059"
                           xFract="0.83045549"
                           y3="1.3861"
                           yFract="0.15681224"
                           z3="1.20657"
                           zFract="0.1458174"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84345"
                           xFract="0.66108108"
                           y3="0.09909"
                           yFract="0.01121025"
                           z3="3.01512"
                           zFract="0.3643858"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18412"
                           xFract="0.81275373"
                           y3="1.77235"
                           yFract="0.20050947"
                           z3="4.19741"
                           zFract="0.50726889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82081"
                           xFract="0.65851977"
                           y3="8.58675"
                           yFract="0.97143604"
                           z3="5.36975"
                           zFract="0.64894951"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15331"
                           xFract="0.80926813"
                           y3="1.23566"
                           yFract="0.13979266"
                           z3="6.8091"
                           zFract="0.82289903"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.2142"
                           xFract="0.70302476"
                           y3="3.08827"
                           yFract="0.3493821"
                           z3="0.10417"
                           zFract="0.01258924"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54922"
                           xFract="0.85405822"
                           y3="4.62029"
                           yFract="0.52270256"
                           z3="1.34233"
                           zFract="0.16222438"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11909"
                           xFract="0.69226478"
                           y3="3.10035"
                           yFract="0.35074874"
                           z3="2.63128"
                           zFract="0.31799765"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.1752"
                           xFract="0.81174459"
                           y3="4.68795"
                           yFract="0.53035707"
                           z3="4.31148"
                           zFract="0.52105458"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75822"
                           xFract="0.65143884"
                           y3="2.9648"
                           yFract="0.3354137"
                           z3="5.86604"
                           zFract="0.70892756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42492"
                           xFract="0.83999591"
                           y3="4.59547"
                           yFract="0.51989463"
                           z3="6.77095"
                           zFract="0.8182885"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89317"
                           xFract="0.666706"
                           y3="5.9763"
                           yFract="0.67611066"
                           z3="8.09641"
                           zFract="0.97847409"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47019"
                           xFract="0.8451174"
                           y3="7.32993"
                           yFract="0.8292495"
                           z3="1.44903"
                           zFract="0.17511938"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86494"
                           xFract="0.66351228"
                           y3="5.6431"
                           yFract="0.63841508"
                           z3="2.44767"
                           zFract="0.29580786"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3536"
                           xFract="0.83192734"
                           y3="7.19015"
                           yFract="0.81343592"
                           z3="3.83744"
                           zFract="0.4637655"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88573"
                           xFract="0.6658643"
                           y3="6.14534"
                           yFract="0.69523449"
                           z3="5.75418"
                           zFract="0.69540896"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40888"
                           xFract="0.83818127"
                           y3="7.4740"
                           yFract="0.84554843"
                           z3="7.1107"
                           zFract="0.85934825"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s4s19s20;s21;s16s18;s22;s6s24;s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25s28;s25s29;s12s18s30;;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23s31;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42;s7s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.487">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01415"
                           xFract="0.00160082"
                           y3="0.03879"
                           yFract="0.00438839"
                           z3="8.24569"
                           zFract="0.99651501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24481"
                           xFract="0.14082782"
                           y3="1.58036"
                           yFract="0.17878926"
                           z3="1.40499"
                           zFract="0.16979702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5894"
                           xFract="0.97173584"
                           y3="0.03965"
                           yFract="0.00448568"
                           z3="2.84745"
                           zFract="0.3441224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37221"
                           xFract="0.15524084"
                           y3="1.40783"
                           yFract="0.1592706"
                           z3="4.0534"
                           zFract="0.48986488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54736"
                           xFract="0.96697977"
                           y3="8.53327"
                           yFract="0.96538574"
                           z3="5.39576"
                           zFract="0.65209289"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47046"
                           xFract="0.16635605"
                           y3="1.15924"
                           yFract="0.13114712"
                           z3="6.75476"
                           zFract="0.81633189"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7584"
                           xFract="0.99085515"
                           y3="2.73796"
                           yFract="0.30975084"
                           z3="8.1471"
                           zFract="0.98460012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61111"
                           xFract="0.18226807"
                           y3="4.20959"
                           yFract="0.47623926"
                           z3="1.18519"
                           zFract="0.14323357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68751"
                           xFract="0.98283522"
                           y3="3.00508"
                           yFract="0.33997065"
                           z3="2.67965"
                           zFract="0.3238433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63512"
                           xFract="0.18498437"
                           y3="4.19913"
                           yFract="0.4750559"
                           z3="3.93093"
                           zFract="0.47506403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05307"
                           xFract="0.00600391"
                           y3="2.77248"
                           yFract="0.31365616"
                           z3="5.6488"
                           zFract="0.68267349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39914"
                           xFract="0.15828748"
                           y3="4.64374"
                           yFract="0.52535551"
                           z3="6.82316"
                           zFract="0.82459822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15449"
                           xFract="0.01747776"
                           y3="5.99617"
                           yFract="0.67835859"
                           z3="8.21495"
                           zFract="0.99279999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31466"
                           xFract="0.14873009"
                           y3="7.38347"
                           yFract="0.83530659"
                           z3="1.48173"
                           zFract="0.17907127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28847"
                           xFract="0.03263518"
                           y3="5.75428"
                           yFract="0.6509931"
                           z3="2.80393"
                           zFract="0.33886289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40706"
                           xFract="0.15918349"
                           y3="7.5288"
                           yFract="0.85174806"
                           z3="4.06915"
                           zFract="0.49176831"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1792"
                           xFract="0.02027325"
                           y3="6.0953"
                           yFract="0.68957337"
                           z3="5.57194"
                           zFract="0.67338474"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84363"
                           xFract="0.20857351"
                           y3="7.55656"
                           yFract="0.85488861"
                           z3="6.86476"
                           zFract="0.8296257"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.70367"
                           xFract="0.30587154"
                           y3="0.32295"
                           yFract="0.03653597"
                           z3="0.32903"
                           zFract="0.03976421"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62014"
                           xFract="0.52268559"
                           y3="1.67909"
                           yFract="0.18995878"
                           z3="1.28127"
                           zFract="0.15484511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11812"
                           xFract="0.35275909"
                           y3="0.25191"
                           yFract="0.02849908"
                           z3="2.86891"
                           zFract="0.3467159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70597"
                           xFract="0.53239571"
                           y3="1.72826"
                           yFract="0.19552148"
                           z3="4.3479"
                           zFract="0.52545604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0704"
                           xFract="0.34736044"
                           y3="8.83242"
                           yFract="0.99922918"
                           z3="5.25731"
                           zFract="0.63536081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32943"
                           xFract="0.48979699"
                           y3="1.22123"
                           yFract="0.13816017"
                           z3="6.93264"
                           zFract="0.83782919"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94236"
                           xFract="0.33287502"
                           y3="2.85649"
                           yFract="0.32316037"
                           z3="8.11888"
                           zFract="0.98118966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28675"
                           xFract="0.48496852"
                           y3="4.30284"
                           yFract="0.48678881"
                           z3="1.36603"
                           zFract="0.1650886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15389"
                           xFract="0.35680582"
                           y3="2.71347"
                           yFract="0.30698024"
                           z3="2.88254"
                           zFract="0.34836313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49948"
                           xFract="0.50903509"
                           y3="4.40166"
                           yFract="0.49796852"
                           z3="4.23839"
                           zFract="0.51222144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85159"
                           xFract="0.32260603"
                           y3="2.8620"
                           yFract="0.32378373"
                           z3="5.70094"
                           zFract="0.68897476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30951"
                           xFract="0.48754341"
                           y3="4.37349"
                           yFract="0.49478159"
                           z3="7.00808"
                           zFract="0.84694633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99024"
                           xFract="0.33829178"
                           y3="5.78793"
                           yFract="0.65479999"
                           z3="8.25976"
                           zFract="0.9982154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22931"
                           xFract="0.47847022"
                           y3="7.21156"
                           yFract="0.81585807"
                           z3="1.40927"
                           zFract="0.17031427"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89411"
                           xFract="0.3274164"
                           y3="5.69343"
                           yFract="0.64410902"
                           z3="2.85507"
                           zFract="0.3450433"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45762"
                           xFract="0.50429938"
                           y3="7.26302"
                           yFract="0.82167984"
                           z3="3.94216"
                           zFract="0.47642121"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95301"
                           xFract="0.33407987"
                           y3="5.87218"
                           yFract="0.66433136"
                           z3="5.34644"
                           zFract="0.64613243"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34298"
                           xFract="0.49132993"
                           y3="7.54351"
                           yFract="0.85341223"
                           z3="7.11757"
                           zFract="0.86017851"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77899"
                           xFract="0.65378859"
                           y3="8.78138"
                           yFract="0.99345492"
                           z3="0.1387"
                           zFract="0.01676229"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34746"
                           xFract="0.83123271"
                           y3="1.37201"
                           yFract="0.15521821"
                           z3="1.20479"
                           zFract="0.14560229"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83373"
                           xFract="0.65998143"
                           y3="0.10418"
                           yFract="0.01178609"
                           z3="2.99999"
                           zFract="0.36255729"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17267"
                           xFract="0.81145837"
                           y3="1.76978"
                           yFract="0.20021872"
                           z3="4.19737"
                           zFract="0.50726406"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82225"
                           xFract="0.65868268"
                           y3="8.59176"
                           yFract="0.97200283"
                           z3="5.3695"
                           zFract="0.64891929"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15515"
                           xFract="0.8094763"
                           y3="1.23151"
                           yFract="0.13932317"
                           z3="6.80192"
                           zFract="0.82203131"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21023"
                           xFract="0.70257562"
                           y3="3.11268"
                           yFract="0.35214366"
                           z3="0.08027"
                           zFract="0.00970086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5538"
                           xFract="0.85457636"
                           y3="4.61295"
                           yFract="0.52187217"
                           z3="1.34946"
                           zFract="0.16308607"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12122"
                           xFract="0.69250575"
                           y3="3.09703"
                           yFract="0.35037314"
                           z3="2.63937"
                           zFract="0.31897534"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.18608"
                           xFract="0.81297547"
                           y3="4.69027"
                           yFract="0.53061954"
                           z3="4.31416"
                           zFract="0.52137846"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.73582"
                           xFract="0.64890468"
                           y3="2.95445"
                           yFract="0.33424278"
                           z3="5.86598"
                           zFract="0.70892031"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4118"
                           xFract="0.83851162"
                           y3="4.61423"
                           yFract="0.52201698"
                           z3="6.7690"
                           zFract="0.81805283"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8852"
                           xFract="0.66580434"
                           y3="5.97723"
                           yFract="0.67621587"
                           z3="8.1142"
                           zFract="0.98062407"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47302"
                           xFract="0.84543756"
                           y3="7.3342"
                           yFract="0.82973258"
                           z3="1.45437"
                           zFract="0.17576474"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87983"
                           xFract="0.66519682"
                           y3="5.63348"
                           yFract="0.63732675"
                           z3="2.45407"
                           zFract="0.29658131"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35579"
                           xFract="0.8321751"
                           y3="7.17993"
                           yFract="0.81227971"
                           z3="3.82741"
                           zFract="0.46255335"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89005"
                           xFract="0.66635303"
                           y3="6.13553"
                           yFract="0.69412467"
                           z3="5.74658"
                           zFract="0.69449048"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39775"
                           xFract="0.83692212"
                           y3="7.48797"
                           yFract="0.84712888"
                           z3="7.11135"
                           zFract="0.8594268"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s4s19s20;s21;s16s18;s22;s6s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25s28;s25s29;s12s18s30;;s8s10s15s16s26s28s32;s23s32s33;s10s12s16s18s28s30s33s34;s18s23s31;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42;s7s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.488">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02179"
                           xFract="0.00246515"
                           y3="0.04305"
                           yFract="0.00487033"
                           z3="8.25315"
                           zFract="0.99741657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23971"
                           xFract="0.14025085"
                           y3="1.58523"
                           yFract="0.17934021"
                           z3="1.39257"
                           zFract="0.16829603"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58783"
                           xFract="0.97155822"
                           y3="0.02995"
                           yFract="0.0033883"
                           z3="2.85204"
                           zFract="0.34467712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36966"
                           xFract="0.15495235"
                           y3="1.39712"
                           yFract="0.15805895"
                           z3="4.07082"
                           zFract="0.49197013"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53566"
                           xFract="0.96565613"
                           y3="8.52188"
                           yFract="0.96409717"
                           z3="5.40295"
                           zFract="0.65296182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48414"
                           xFract="0.1679037"
                           y3="1.1559"
                           yFract="0.13076926"
                           z3="6.77667"
                           zFract="0.81897978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76142"
                           xFract="0.9911968"
                           y3="2.7457"
                           yFract="0.31062648"
                           z3="8.13944"
                           zFract="0.98367439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60375"
                           xFract="0.18143542"
                           y3="4.20967"
                           yFract="0.47624831"
                           z3="1.18143"
                           zFract="0.14277916"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69848"
                           xFract="0.98407628"
                           y3="2.99946"
                           yFract="0.33933485"
                           z3="2.67413"
                           zFract="0.32317619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63029"
                           xFract="0.18443794"
                           y3="4.1949"
                           yFract="0.47457735"
                           z3="3.94384"
                           zFract="0.47662424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0490"
                           xFract="0.00554347"
                           y3="2.78096"
                           yFract="0.31461551"
                           z3="5.65322"
                           zFract="0.68320766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40326"
                           xFract="0.15875358"
                           y3="4.63434"
                           yFract="0.52429207"
                           z3="6.81915"
                           zFract="0.8241136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15801"
                           xFract="0.01787598"
                           y3="5.9726"
                           yFract="0.67569207"
                           z3="8.20983"
                           zFract="0.99218122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32888"
                           xFract="0.15033883"
                           y3="7.36445"
                           yFract="0.83315482"
                           z3="1.48016"
                           zFract="0.17888153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28285"
                           xFract="0.03199938"
                           y3="5.74704"
                           yFract="0.65017402"
                           z3="2.81447"
                           zFract="0.34013668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4042"
                           xFract="0.15885993"
                           y3="7.52606"
                           yFract="0.85143808"
                           z3="4.07789"
                           zFract="0.49282456"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18249"
                           xFract="0.02064546"
                           y3="6.09845"
                           yFract="0.68992973"
                           z3="5.57173"
                           zFract="0.67335936"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85537"
                           xFract="0.20990168"
                           y3="7.54855"
                           yFract="0.85398242"
                           z3="6.85518"
                           zFract="0.82846793"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.71781"
                           xFract="0.30747123"
                           y3="0.35594"
                           yFract="0.0402682"
                           z3="0.33163"
                           zFract="0.04007843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62423"
                           xFract="0.5231483"
                           y3="1.68445"
                           yFract="0.19056517"
                           z3="1.27872"
                           zFract="0.15453694"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10922"
                           xFract="0.35175222"
                           y3="0.25509"
                           yFract="0.02885884"
                           z3="2.87271"
                           zFract="0.34717515"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70345"
                           xFract="0.53211062"
                           y3="1.73394"
                           yFract="0.19616407"
                           z3="4.34349"
                           zFract="0.52492308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07023"
                           xFract="0.3473412"
                           y3="0.00175"
                           yFract="0.00019798"
                           z3="5.23636"
                           zFract="0.63282895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32481"
                           xFract="0.48927432"
                           y3="1.22226"
                           yFract="0.1382767"
                           z3="6.92622"
                           zFract="0.83705332"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93013"
                           xFract="0.33149141"
                           y3="2.87306"
                           yFract="0.32503497"
                           z3="8.12823"
                           zFract="0.98231963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26744"
                           xFract="0.48278394"
                           y3="4.30509"
                           yFract="0.48704336"
                           z3="1.37389"
                           zFract="0.1660385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15054"
                           xFract="0.35642683"
                           y3="2.71388"
                           yFract="0.30702662"
                           z3="2.87512"
                           zFract="0.3474664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.51801"
                           xFract="0.51113142"
                           y3="4.4075"
                           yFract="0.49862921"
                           z3="4.24242"
                           zFract="0.51270848"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85507"
                           xFract="0.32299973"
                           y3="2.86846"
                           yFract="0.32451456"
                           z3="5.69344"
                           zFract="0.68806836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32796"
                           xFract="0.48963069"
                           y3="4.36122"
                           yFract="0.49339346"
                           z3="6.99874"
                           zFract="0.84581756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98559"
                           xFract="0.33776571"
                           y3="5.78388"
                           yFract="0.6543418"
                           z3="8.24677"
                           zFract="0.99664553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22783"
                           xFract="0.47830278"
                           y3="7.21797"
                           yFract="0.81658325"
                           z3="1.41442"
                           zFract="0.17093667"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88426"
                           xFract="0.32630205"
                           y3="5.69637"
                           yFract="0.64444162"
                           z3="2.86017"
                           zFract="0.34565965"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46111"
                           xFract="0.50469421"
                           y3="7.27363"
                           yFract="0.82288017"
                           z3="3.94792"
                           zFract="0.47711732"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96788"
                           xFract="0.33576214"
                           y3="5.86569"
                           yFract="0.66359713"
                           z3="5.35699"
                           zFract="0.64740742"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33271"
                           xFract="0.49016807"
                           y3="7.53715"
                           yFract="0.85269271"
                           z3="7.12537"
                           zFract="0.86112116"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78027"
                           xFract="0.6539334"
                           y3="8.78745"
                           yFract="0.99414163"
                           z3="0.12128"
                           zFract="0.01465703"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35391"
                           xFract="0.83196241"
                           y3="1.35787"
                           yFract="0.15361852"
                           z3="1.20456"
                           zFract="0.14557449"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82441"
                           xFract="0.65892704"
                           y3="0.1093"
                           yFract="0.01236533"
                           z3="2.9825"
                           zFract="0.36044358"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16241"
                           xFract="0.81029763"
                           y3="1.76613"
                           yFract="0.19980579"
                           z3="4.19831"
                           zFract="0.50737766"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82419"
                           xFract="0.65890215"
                           y3="8.5972"
                           yFract="0.97261827"
                           z3="5.37013"
                           zFract="0.64899543"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1574"
                           xFract="0.80973084"
                           y3="1.22781"
                           yFract="0.13890458"
                           z3="6.79507"
                           zFract="0.82120347"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.20519"
                           xFract="0.70200544"
                           y3="3.1373"
                           yFract="0.35492897"
                           z3="0.05537"
                           zFract="0.00669162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55948"
                           xFract="0.85521895"
                           y3="4.60553"
                           yFract="0.52103273"
                           z3="1.35528"
                           zFract="0.16378943"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12246"
                           xFract="0.69264603"
                           y3="3.09411"
                           yFract="0.35004279"
                           z3="2.64728"
                           zFract="0.31993129"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.19778"
                           xFract="0.81429911"
                           y3="4.69152"
                           yFract="0.53076095"
                           z3="4.31652"
                           zFract="0.52166368"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71517"
                           xFract="0.64656851"
                           y3="2.94534"
                           yFract="0.33321215"
                           z3="5.86637"
                           zFract="0.70896744"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39966"
                           xFract="0.8371382"
                           y3="4.63218"
                           yFract="0.5240477"
                           z3="6.76772"
                           zFract="0.81789814"/>
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                           id="a49"
                           x3="5.8768"
                           xFract="0.66485403"
                           y3="5.97735"
                           yFract="0.67622945"
                           z3="8.13406"
                           zFract="0.9830242"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4752"
                           xFract="0.84568419"
                           y3="7.33808"
                           yFract="0.83017153"
                           z3="1.4586"
                           zFract="0.17627594"/>
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                           id="a51"
                           x3="5.89373"
                           xFract="0.66676935"
                           y3="5.62545"
                           yFract="0.6364183"
                           z3="2.46169"
                           zFract="0.29750221"/>
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                           id="a52"
                           x3="7.35704"
                           xFract="0.83231651"
                           y3="7.16845"
                           yFract="0.81098095"
                           z3="3.8187"
                           zFract="0.46150072"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89332"
                           xFract="0.66672297"
                           y3="6.12555"
                           yFract="0.69299561"
                           z3="5.73771"
                           zFract="0.69341851"/>
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                           id="a54"
                           x3="7.38616"
                           xFract="0.83561092"
                           y3="7.5012"
                           yFract="0.84862562"
                           z3="7.11156"
                           zFract="0.85945218"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;s2;;;s4s6;s11;s12;;s8s10s14;s14s15;s12s13s16;s13s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31;s32;s3s9;s20s22s38;s3s9s22s39;s34s36;s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s45;s22s24s28s30s40s42;s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.489">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03007"
                           xFract="0.00340188"
                           y3="0.0466"
                           yFract="0.00527195"
                           z3="8.2607"
                           zFract="0.99832901"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23469"
                           xFract="0.13968293"
                           y3="1.59056"
                           yFract="0.1799432"
                           z3="1.38213"
                           zFract="0.16703433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58705"
                           xFract="0.97146998"
                           y3="0.0217"
                           yFract="0.00245496"
                           z3="2.85633"
                           zFract="0.34519558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36661"
                           xFract="0.1546073"
                           y3="1.38695"
                           yFract="0.1569084"
                           z3="4.08869"
                           zFract="0.49412977"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52479"
                           xFract="0.96442638"
                           y3="8.5125"
                           yFract="0.96303599"
                           z3="5.41004"
                           zFract="0.65381867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49752"
                           xFract="0.1694174"
                           y3="1.15333"
                           yFract="0.13047851"
                           z3="6.79763"
                           zFract="0.82151285"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7644"
                           xFract="0.99153394"
                           y3="2.75478"
                           yFract="0.31165372"
                           z3="8.13087"
                           zFract="0.98263868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59528"
                           xFract="0.18047719"
                           y3="4.21015"
                           yFract="0.47630261"
                           z3="1.1789"
                           zFract="0.14247341"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70936"
                           xFract="0.98530715"
                           y3="2.99399"
                           yFract="0.33871602"
                           z3="2.66956"
                           zFract="0.32262389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62421"
                           xFract="0.1837501"
                           y3="4.18942"
                           yFract="0.47395739"
                           z3="3.95881"
                           zFract="0.47843341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04467"
                           xFract="0.00505361"
                           y3="2.79031"
                           yFract="0.3156733"
                           z3="5.65708"
                           zFract="0.68367415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40823"
                           xFract="0.15931585"
                           y3="4.62264"
                           yFract="0.52296842"
                           z3="6.81514"
                           zFract="0.82362898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16118"
                           xFract="0.01823461"
                           y3="5.94967"
                           yFract="0.67309796"
                           z3="8.20503"
                           zFract="0.99160113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34448"
                           xFract="0.15210369"
                           y3="7.34642"
                           yFract="0.83111505"
                           z3="1.47855"
                           zFract="0.17868696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27633"
                           xFract="0.03126176"
                           y3="5.73951"
                           yFract="0.64932214"
                           z3="2.82503"
                           zFract="0.34141288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40248"
                           xFract="0.15866534"
                           y3="7.52312"
                           yFract="0.85110547"
                           z3="4.08605"
                           zFract="0.49381072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18482"
                           xFract="0.02090905"
                           y3="6.10165"
                           yFract="0.69029175"
                           z3="5.5707"
                           zFract="0.67323488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86592"
                           xFract="0.21109523"
                           y3="7.54001"
                           yFract="0.85301627"
                           z3="6.84607"
                           zFract="0.82736696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.73401"
                           xFract="0.30930397"
                           y3="0.38654"
                           yFract="0.04373004"
                           z3="0.33389"
                           zFract="0.04035155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62826"
                           xFract="0.52360422"
                           y3="1.6895"
                           yFract="0.19113648"
                           z3="1.2764"
                           zFract="0.15425656"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10057"
                           xFract="0.35077363"
                           y3="0.25756"
                           yFract="0.02913827"
                           z3="2.87505"
                           zFract="0.34745794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69961"
                           xFract="0.53167619"
                           y3="1.7385"
                           yFract="0.19667995"
                           z3="4.33802"
                           zFract="0.52426201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07064"
                           xFract="0.34738759"
                           y3="0.01046"
                           yFract="0.00118336"
                           z3="5.21612"
                           zFract="0.63038289"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32061"
                           xFract="0.48879917"
                           y3="1.22375"
                           yFract="0.13844526"
                           z3="6.91987"
                           zFract="0.8362859"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9174"
                           xFract="0.33005124"
                           y3="2.88854"
                           yFract="0.32678625"
                           z3="8.13777"
                           zFract="0.98347257"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24859"
                           xFract="0.4806514"
                           y3="4.30695"
                           yFract="0.48725379"
                           z3="1.38131"
                           zFract="0.16693523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1464"
                           xFract="0.35595847"
                           y3="2.7149"
                           yFract="0.30714202"
                           z3="2.86716"
                           zFract="0.34650441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.53683"
                           xFract="0.51326057"
                           y3="4.41304"
                           yFract="0.49925596"
                           z3="4.24628"
                           zFract="0.51317497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85854"
                           xFract="0.32339229"
                           y3="2.87503"
                           yFract="0.32525784"
                           z3="5.68477"
                           zFract="0.68702057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34691"
                           xFract="0.49177454"
                           y3="4.35003"
                           yFract="0.49212751"
                           z3="6.98891"
                           zFract="0.84462958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97999"
                           xFract="0.33713217"
                           y3="5.78089"
                           yFract="0.65400354"
                           z3="8.23405"
                           zFract="0.99510828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22667"
                           xFract="0.47817155"
                           y3="7.22528"
                           yFract="0.81741024"
                           z3="1.41984"
                           zFract="0.17159169"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87488"
                           xFract="0.32524087"
                           y3="5.70074"
                           yFract="0.64493601"
                           z3="2.86398"
                           zFract="0.3461201"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46432"
                           xFract="0.50505737"
                           y3="7.28296"
                           yFract="0.8239357"
                           z3="3.95352"
                           zFract="0.4777941"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98256"
                           xFract="0.33742292"
                           y3="5.85969"
                           yFract="0.66291834"
                           z3="5.3682"
                           zFract="0.64876218"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32138"
                           xFract="0.48888628"
                           y3="7.53037"
                           yFract="0.85192568"
                           z3="7.13203"
                           zFract="0.86192604"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78202"
                           xFract="0.65413138"
                           y3="8.79304"
                           yFract="0.99477404"
                           z3="0.10479"
                           zFract="0.01266417"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35979"
                           xFract="0.83262763"
                           y3="1.34402"
                           yFract="0.15205165"
                           z3="1.20576"
                           zFract="0.14571951"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81556"
                           xFract="0.65792583"
                           y3="0.11439"
                           yFract="0.01294117"
                           z3="2.96285"
                           zFract="0.35806882"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1535"
                           xFract="0.80928963"
                           y3="1.76141"
                           yFract="0.1992718"
                           z3="4.20026"
                           zFract="0.50761332"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82657"
                           xFract="0.65917141"
                           y3="8.6030"
                           yFract="0.97327444"
                           z3="5.37155"
                           zFract="0.64916704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16008"
                           xFract="0.81003404"
                           y3="1.22468"
                           yFract="0.13855047"
                           z3="6.78859"
                           zFract="0.82042034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.19923"
                           xFract="0.70133117"
                           y3="3.16178"
                           yFract="0.35769844"
                           z3="0.02991"
                           zFract="0.00361471"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56625"
                           xFract="0.85598485"
                           y3="4.59799"
                           yFract="0.52017972"
                           z3="1.35974"
                           zFract="0.16432843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12281"
                           xFract="0.69268563"
                           y3="3.09164"
                           yFract="0.34976336"
                           z3="2.6548"
                           zFract="0.3208401"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.21031"
                           xFract="0.81571666"
                           y3="4.6916"
                           yFract="0.53077"
                           z3="4.31855"
                           zFract="0.52190901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.69665"
                           xFract="0.6444733"
                           y3="2.93742"
                           yFract="0.33231614"
                           z3="5.86718"
                           zFract="0.70906533"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38861"
                           xFract="0.83588809"
                           y3="4.64918"
                           yFract="0.52597095"
                           z3="6.7671"
                           zFract="0.81782321"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86805"
                           xFract="0.66386412"
                           y3="5.97673"
                           yFract="0.67615931"
                           z3="8.15574"
                           zFract="0.98564429"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47672"
                           xFract="0.84585615"
                           y3="7.34153"
                           yFract="0.83056184"
                           z3="1.46155"
                           zFract="0.17663246"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90643"
                           xFract="0.66820613"
                           y3="5.61905"
                           yFract="0.63569426"
                           z3="2.47041"
                           zFract="0.29855605"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35725"
                           xFract="0.83234027"
                           y3="7.15588"
                           yFract="0.80955888"
                           z3="3.81143"
                           zFract="0.46062212"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89543"
                           xFract="0.66696168"
                           y3="6.11564"
                           yFract="0.69187447"
                           z3="5.72778"
                           zFract="0.69221845"/>
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                           id="a54"
                           x3="7.37417"
                           xFract="0.83425446"
                           y3="7.51343"
                           yFract="0.85000922"
                           z3="7.11152"
                           zFract="0.85944735"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.490">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.03894"
                           xFract="0.00440536"
                           y3="0.04926"
                           yFract="0.00557288"
                           z3="8.26825"
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                     <atom elementType="Cu"
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                           xFract="0.13912632"
                           y3="1.59632"
                           yFract="0.18059484"
                           z3="1.37375"
                           zFract="0.16602158"/>
                     <atom elementType="Cu"
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                           x3="8.58713"
                           xFract="0.97147903"
                           y3="0.01494"
                           yFract="0.00169019"
                           z3="2.86035"
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                     <atom elementType="Cu"
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                           xFract="0.15419889"
                           y3="1.37742"
                           yFract="0.15583025"
                           z3="4.1069"
                           zFract="0.4963305"/>
                     <atom elementType="Cu"
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                           x3="8.51485"
                           xFract="0.96330185"
                           y3="8.50518"
                           yFract="0.96220787"
                           z3="5.41686"
                           zFract="0.65464288"/>
                     <atom elementType="Cu"
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                           x3="1.51049"
                           xFract="0.17088473"
                           y3="1.15165"
                           yFract="0.13028845"
                           z3="6.81733"
                           zFract="0.82389365"/>
                     <atom elementType="Cu"
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                           x3="8.7672"
                           xFract="0.99185071"
                           y3="2.76511"
                           yFract="0.31282237"
                           z3="8.12149"
                           zFract="0.98150508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5857"
                           xFract="0.17939338"
                           y3="4.21116"
                           yFract="0.47641687"
                           z3="1.17772"
                           zFract="0.1423308"/>
                     <atom elementType="Cu"
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                           x3="8.72002"
                           xFract="0.98651314"
                           y3="2.98865"
                           yFract="0.3381119"
                           z3="2.66606"
                           zFract="0.32220091"/>
                     <atom elementType="Cu"
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                           x3="1.6170"
                           xFract="0.18293441"
                           y3="4.18279"
                           yFract="0.47320732"
                           z3="3.97574"
                           zFract="0.48047945"/>
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                           x3="0.04012"
                           xFract="0.00453886"
                           y3="2.8004"
                           yFract="0.3168148"
                           z3="5.66033"
                           zFract="0.68406692"/>
                     <atom elementType="Cu"
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                           x3="1.41399"
                           xFract="0.15996749"
                           y3="4.60875"
                           yFract="0.52139702"
                           z3="6.81103"
                           zFract="0.82313228"/>
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                           xFract="0.01854459"
                           y3="5.92764"
                           yFract="0.67060566"
                           z3="8.20059"
                           zFract="0.99106454"/>
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                           xFract="0.15400996"
                           y3="7.32942"
                           yFract="0.82919181"
                           z3="1.47685"
                           zFract="0.17848151"/>
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                           xFract="0.0304359"
                           y3="5.73176"
                           yFract="0.64844537"
                           z3="2.83554"
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                           y3="7.5200"
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                           z3="4.09354"
                           zFract="0.49471591"/>
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                           y3="6.10477"
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                           z3="5.56897"
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                           y3="7.53112"
                           yFract="0.85201053"
                           z3="6.83749"
                           zFract="0.82633004"/>
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                           xFract="0.31136863"
                           y3="0.41444"
                           yFract="0.04688642"
                           z3="0.33591"
                           zFract="0.04059568"/>
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                           xFract="0.52406015"
                           y3="1.69428"
                           yFract="0.19167725"
                           z3="1.27425"
                           zFract="0.15399672"/>
                     <atom elementType="Cu"
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                           xFract="0.34982671"
                           y3="0.25936"
                           yFract="0.02934191"
                           z3="2.87576"
                           zFract="0.34754375"/>
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                           xFract="0.53108677"
                           y3="1.74185"
                           yFract="0.19705894"
                           z3="4.33138"
                           zFract="0.52345955"/>
                     <atom elementType="Cu"
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                           x3="3.07161"
                           xFract="0.34749733"
                           y3="0.01923"
                           yFract="0.00217553"
                           z3="5.19694"
                           zFract="0.62806493"/>
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                           xFract="0.48836361"
                           y3="1.22569"
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                           z3="6.91361"
                           zFract="0.83552936"/>
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                           y3="2.90284"
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                           zFract="0.98461463"/>
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                           y3="4.30852"
                           yFract="0.4874314"
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                           y3="2.71652"
                           yFract="0.30732529"
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                           zFract="0.34549046"/>
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                           xFract="0.51540329"
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                           z3="4.24988"
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                           yFract="0.32600225"
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                           zFract="0.68585071"/>
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                           xFract="0.49393649"
                           y3="4.34016"
                           yFract="0.4910109"
                           z3="6.97887"
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                           yFract="0.65377388"
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s28s45;s22s24s28s30s40s42;s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.491">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04831"
                           xFract="0.00546541"
                           y3="0.05083"
                           yFract="0.0057505"
                           z3="0.00116"
                           zFract="0.00014019"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22497"
                           xFract="0.13858328"
                           y3="1.60242"
                           yFract="0.18128495"
                           z3="1.36747"
                           zFract="0.16526263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58814"
                           xFract="0.97159329"
                           y3="0.0097"
                           yFract="0.00109738"
                           z3="2.8641"
                           zFract="0.3461346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35877"
                           xFract="0.15372034"
                           y3="1.36861"
                           yFract="0.15483356"
                           z3="4.12532"
                           zFract="0.49855661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.50595"
                           xFract="0.96229498"
                           y3="8.49994"
                           yFract="0.96161505"
                           z3="5.42329"
                           zFract="0.65541997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52294"
                           xFract="0.17229322"
                           y3="1.15098"
                           yFract="0.13021265"
                           z3="6.83549"
                           zFract="0.82608834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7697"
                           xFract="0.99213354"
                           y3="2.7766"
                           yFract="0.31412226"
                           z3="8.1114"
                           zFract="0.98028568"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5750"
                           xFract="0.17818287"
                           y3="4.21279"
                           yFract="0.47660128"
                           z3="1.17801"
                           zFract="0.14236585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73031"
                           xFract="0.98767727"
                           y3="2.98344"
                           yFract="0.33752248"
                           z3="2.66374"
                           zFract="0.32192053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60876"
                           xFract="0.18200221"
                           y3="4.17517"
                           yFract="0.47234525"
                           z3="3.99443"
                           zFract="0.48273819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03535"
                           xFract="0.00399922"
                           y3="2.81113"
                           yFract="0.31802871"
                           z3="5.66294"
                           zFract="0.68438235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42044"
                           xFract="0.16069719"
                           y3="4.59281"
                           yFract="0.5195937"
                           z3="6.80673"
                           zFract="0.82261261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16618"
                           xFract="0.01880027"
                           y3="5.90673"
                           yFract="0.66824007"
                           z3="8.19654"
                           zFract="0.99057509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37927"
                           xFract="0.15603955"
                           y3="7.3135"
                           yFract="0.82739075"
                           z3="1.47506"
                           zFract="0.17826518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26108"
                           xFract="0.0295365"
                           y3="5.72388"
                           yFract="0.64755389"
                           z3="2.84591"
                           zFract="0.34393629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40244"
                           xFract="0.15866082"
                           y3="7.51672"
                           yFract="0.85038143"
                           z3="4.10032"
                           zFract="0.49553529"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18667"
                           xFract="0.02111835"
                           y3="6.1077"
                           yFract="0.6909762"
                           z3="5.56665"
                           zFract="0.67274543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88317"
                           xFract="0.21304675"
                           y3="7.52207"
                           yFract="0.85098668"
                           z3="6.82944"
                           zFract="0.82535718"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.77248"
                           xFract="0.31365616"
                           y3="0.43938"
                           yFract="0.04970793"
                           z3="0.33782"
                           zFract="0.0408265"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63642"
                           xFract="0.52452738"
                           y3="1.69887"
                           yFract="0.19219653"
                           z3="1.27225"
                           zFract="0.15375502"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0841"
                           xFract="0.34891034"
                           y3="0.26048"
                           yFract="0.02946862"
                           z3="2.87474"
                           zFract="0.34742048"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68786"
                           xFract="0.53034689"
                           y3="1.74392"
                           yFract="0.19729312"
                           z3="4.32349"
                           zFract="0.52250602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07317"
                           xFract="0.34767381"
                           y3="0.02801"
                           yFract="0.00316883"
                           z3="5.17914"
                           zFract="0.62591375"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31321"
                           xFract="0.48796199"
                           y3="1.22806"
                           yFract="0.13893286"
                           z3="6.90745"
                           zFract="0.83478491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89135"
                           xFract="0.32710415"
                           y3="2.91588"
                           yFract="0.32987928"
                           z3="8.15635"
                           zFract="0.98571801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21305"
                           xFract="0.47663069"
                           y3="4.30992"
                           yFract="0.48758979"
                           z3="1.39486"
                           zFract="0.16857278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13548"
                           xFract="0.35472307"
                           y3="2.71873"
                           yFract="0.30757531"
                           z3="2.85005"
                           zFract="0.34443662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57467"
                           xFract="0.51754148"
                           y3="4.42319"
                           yFract="0.50040425"
                           z3="4.25311"
                           zFract="0.5140004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86546"
                           xFract="0.32417517"
                           y3="2.88809"
                           yFract="0.32673534"
                           z3="5.66452"
                           zFract="0.6845733"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3849"
                           xFract="0.49607243"
                           y3="4.3319"
                           yFract="0.49007643"
                           z3="6.96891"
                           zFract="0.84221252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96658"
                           xFract="0.33561507"
                           y3="5.77769"
                           yFract="0.65364152"
                           z3="8.20975"
                           zFract="0.99217155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22511"
                           xFract="0.47799507"
                           y3="7.24226"
                           yFract="0.81933122"
                           z3="1.43133"
                           zFract="0.17298029"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85764"
                           xFract="0.32329048"
                           y3="5.71333"
                           yFract="0.64636034"
                           z3="2.86831"
                           zFract="0.34664339"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46986"
                           xFract="0.50568412"
                           y3="7.29749"
                           yFract="0.8255795"
                           z3="3.96397"
                           zFract="0.47905701"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0112"
                           xFract="0.34066302"
                           y3="5.84911"
                           yFract="0.6617214"
                           z3="5.39221"
                           zFract="0.65166386"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29629"
                           xFract="0.4860478"
                           y3="7.5159"
                           yFract="0.85028866"
                           z3="7.14171"
                           zFract="0.86309589"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78643"
                           xFract="0.65463029"
                           y3="8.80281"
                           yFract="0.99587934"
                           z3="0.07506"
                           zFract="0.00907121"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36937"
                           xFract="0.83371143"
                           y3="1.31845"
                           yFract="0.14915886"
                           z3="1.21195"
                           zFract="0.14646759"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79949"
                           xFract="0.65610779"
                           y3="0.12422"
                           yFract="0.01405325"
                           z3="2.91791"
                           zFract="0.35263769"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14015"
                           xFract="0.80777932"
                           y3="1.74879"
                           yFract="0.19784408"
                           z3="4.20712"
                           zFract="0.50844238"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83244"
                           xFract="0.65983549"
                           y3="8.61538"
                           yFract="0.97467501"
                           z3="5.37636"
                           zFract="0.64974834"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16682"
                           xFract="0.81079655"
                           y3="1.22068"
                           yFract="0.13809795"
                           z3="6.77703"
                           zFract="0.81902328"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.18504"
                           xFract="0.69972583"
                           y3="3.20918"
                           yFract="0.36306089"
                           z3="8.25343"
                           zFract="0.99745041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.58268"
                           xFract="0.85784361"
                           y3="4.58251"
                           yFract="0.51842844"
                           z3="1.36448"
                           zFract="0.16490128"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12096"
                           xFract="0.69247633"
                           y3="3.08819"
                           yFract="0.34937305"
                           z3="2.66804"
                           zFract="0.3224402"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23781"
                           xFract="0.81882779"
                           y3="4.6879"
                           yFract="0.53035142"
                           z3="4.32158"
                           zFract="0.52227519"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66734"
                           xFract="0.6411574"
                           y3="2.92468"
                           yFract="0.33087484"
                           z3="5.86966"
                           zFract="0.70936505"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37017"
                           xFract="0.83380194"
                           y3="4.67992"
                           yFract="0.52944862"
                           z3="6.76785"
                           zFract="0.81791385"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84974"
                           xFract="0.66179268"
                           y3="5.97353"
                           yFract="0.67579728"
                           z3="8.20345"
                           zFract="0.99141018"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47784"
                           xFract="0.84598286"
                           y3="7.34689"
                           yFract="0.83116822"
                           z3="1.46308"
                           zFract="0.17681736"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92757"
                           xFract="0.67059774"
                           y3="5.61102"
                           yFract="0.63478581"
                           z3="2.49058"
                           zFract="0.30099365"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35441"
                           xFract="0.83201898"
                           y3="7.12823"
                           yFract="0.80643078"
                           z3="3.80169"
                           zFract="0.45944501"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89577"
                           xFract="0.66700014"
                           y3="6.09698"
                           yFract="0.68976343"
                           z3="5.70542"
                           zFract="0.68951618"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34935"
                           xFract="0.83144653"
                           y3="7.5339"
                           yFract="0.85232503"
                           z3="7.11134"
                           zFract="0.85942559"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30s42;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s43s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.492">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0581"
                           xFract="0.00657297"
                           y3="0.05118"
                           yFract="0.00579009"
                           z3="0.0084"
                           zFract="0.00101516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22037"
                           xFract="0.13806288"
                           y3="1.60877"
                           yFract="0.18200334"
                           z3="1.36325"
                           zFract="0.16475263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59009"
                           xFract="0.9718139"
                           y3="0.00593"
                           yFract="0.00067087"
                           z3="2.86764"
                           zFract="0.34656242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35388"
                           xFract="0.15316713"
                           y3="1.36061"
                           yFract="0.15392851"
                           z3="4.14387"
                           zFract="0.50079843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49817"
                           xFract="0.96141481"
                           y3="8.49677"
                           yFract="0.96125643"
                           z3="5.42919"
                           zFract="0.656133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53479"
                           xFract="0.17363383"
                           y3="1.15135"
                           yFract="0.13025451"
                           z3="6.85188"
                           zFract="0.82806912"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77181"
                           xFract="0.99237225"
                           y3="2.78913"
                           yFract="0.3155398"
                           z3="8.10071"
                           zFract="0.97899376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5632"
                           xFract="0.17684791"
                           y3="4.21516"
                           yFract="0.4768694"
                           z3="1.17984"
                           zFract="0.14258701"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74013"
                           xFract="0.98878822"
                           y3="2.97834"
                           yFract="0.33694551"
                           z3="2.6627"
                           zFract="0.32179484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59961"
                           xFract="0.18096705"
                           y3="4.16676"
                           yFract="0.47139381"
                           z3="4.01468"
                           zFract="0.48518546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03038"
                           xFract="0.00343695"
                           y3="2.82235"
                           yFract="0.31929805"
                           z3="5.66486"
                           zFract="0.68461439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42749"
                           xFract="0.16149477"
                           y3="4.57499"
                           yFract="0.51757768"
                           z3="6.80216"
                           zFract="0.82206031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16795"
                           xFract="0.01900052"
                           y3="5.88714"
                           yFract="0.66602381"
                           z3="8.19286"
                           zFract="0.99013035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39817"
                           xFract="0.15817774"
                           y3="7.29866"
                           yFract="0.82571187"
                           z3="1.47314"
                           zFract="0.17803314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25264"
                           xFract="0.02858166"
                           y3="5.71594"
                           yFract="0.64665562"
                           z3="2.85609"
                           zFract="0.34516657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40409"
                           xFract="0.15884748"
                           y3="7.5133"
                           yFract="0.84999452"
                           z3="4.10636"
                           zFract="0.49626524"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18627"
                           xFract="0.02107309"
                           y3="6.11031"
                           yFract="0.69127148"
                           z3="5.56388"
                           zFract="0.67241067"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88969"
                           xFract="0.21378437"
                           y3="7.51302"
                           yFract="0.84996284"
                           z3="6.82192"
                           zFract="0.82444837"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.79456"
                           xFract="0.31615411"
                           y3="0.4612"
                           yFract="0.05217647"
                           z3="0.33977"
                           zFract="0.04106217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.64073"
                           xFract="0.52501498"
                           y3="1.70338"
                           yFract="0.19270675"
                           z3="1.27037"
                           zFract="0.15352781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07629"
                           xFract="0.34802678"
                           y3="0.26095"
                           yFract="0.02952179"
                           z3="2.87187"
                           zFract="0.34707363"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68006"
                           xFract="0.52946446"
                           y3="1.7447"
                           yFract="0.19738137"
                           z3="4.31432"
                           zFract="0.5213978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07531"
                           xFract="0.34791591"
                           y3="0.03671"
                           yFract="0.00415308"
                           z3="5.16301"
                           zFract="0.62396439"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30992"
                           xFract="0.48758979"
                           y3="1.23084"
                           yFract="0.13924737"
                           z3="6.90142"
                           zFract="0.83405617"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8785"
                           xFract="0.32565041"
                           y3="2.92762"
                           yFract="0.33120745"
                           z3="8.16493"
                           zFract="0.98675493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19673"
                           xFract="0.47478438"
                           y3="4.31124"
                           yFract="0.48773912"
                           z3="1.40101"
                           zFract="0.16931603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1286"
                           xFract="0.35394472"
                           y3="2.72151"
                           yFract="0.30788982"
                           z3="2.84112"
                           zFract="0.3433574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.59337"
                           xFract="0.51965705"
                           y3="4.42777"
                           yFract="0.50092239"
                           z3="4.2559"
                           zFract="0.51433758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86893"
                           xFract="0.32456774"
                           y3="2.89438"
                           yFract="0.32744694"
                           z3="5.65322"
                           zFract="0.68320766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40316"
                           xFract="0.49813822"
                           y3="4.3255"
                           yFract="0.48935239"
                           z3="6.95929"
                           zFract="0.84104992"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95906"
                           xFract="0.33476432"
                           y3="5.77725"
                           yFract="0.65359174"
                           z3="8.19833"
                           zFract="0.99079142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22465"
                           xFract="0.47794303"
                           y3="7.25173"
                           yFract="0.82040258"
                           z3="1.43729"
                           zFract="0.17370057"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84975"
                           xFract="0.32239786"
                           y3="5.72124"
                           yFract="0.64725522"
                           z3="2.86916"
                           zFract="0.34674612"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47218"
                           xFract="0.50594658"
                           y3="7.30262"
                           yFract="0.82615987"
                           z3="3.9687"
                           zFract="0.47962864"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02511"
                           xFract="0.34223669"
                           y3="5.84448"
                           yFract="0.6611976"
                           z3="5.40478"
                           zFract="0.65318298"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28297"
                           xFract="0.48454088"
                           y3="7.50838"
                           yFract="0.84943791"
                           z3="7.14467"
                           zFract="0.86345362"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78882"
                           xFract="0.65490068"
                           y3="8.80704"
                           yFract="0.99635789"
                           z3="0.0620"
                           zFract="0.00749288"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37296"
                           xFract="0.83411757"
                           y3="1.30722"
                           yFract="0.14788839"
                           z3="1.21669"
                           zFract="0.14704043"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79234"
                           xFract="0.6552989"
                           y3="0.12882"
                           yFract="0.01457366"
                           z3="2.8931"
                           zFract="0.34963933"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13582"
                           xFract="0.80728946"
                           y3="1.74094"
                           yFract="0.19695599"
                           z3="4.21196"
                           zFract="0.5090273"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83578"
                           xFract="0.66021335"
                           y3="8.62183"
                           yFract="0.97540471"
                           z3="5.37951"
                           zFract="0.65012903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17094"
                           xFract="0.81126265"
                           y3="1.22003"
                           yFract="0.13802441"
                           z3="6.77208"
                           zFract="0.81842506"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.17708"
                           xFract="0.6988253"
                           y3="3.23157"
                           yFract="0.36559392"
                           z3="8.22867"
                           zFract="0.99445809"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59206"
                           xFract="0.85890479"
                           y3="4.57452"
                           yFract="0.51752451"
                           z3="1.36478"
                           zFract="0.16493753"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11886"
                           xFract="0.69223876"
                           y3="3.08724"
                           yFract="0.34926558"
                           z3="2.67354"
                           zFract="0.32310489"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25272"
                           xFract="0.82051458"
                           y3="4.68395"
                           yFract="0.52990454"
                           z3="4.32261"
                           zFract="0.52239967"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65711"
                           xFract="0.64000006"
                           y3="2.91948"
                           yFract="0.33028656"
                           z3="5.87095"
                           zFract="0.70952095"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36294"
                           xFract="0.83298399"
                           y3="4.69357"
                           yFract="0.53099287"
                           z3="6.76918"
                           zFract="0.81807459"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84032"
                           xFract="0.66072697"
                           y3="5.97106"
                           yFract="0.67551785"
                           z3="8.22897"
                           zFract="0.99449435"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4775"
                           xFract="0.84594439"
                           y3="7.34875"
                           yFract="0.83137865"
                           z3="1.46153"
                           zFract="0.17663004"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93582"
                           xFract="0.67153108"
                           y3="5.60925"
                           yFract="0.63458557"
                           z3="2.50171"
                           zFract="0.30233874"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35135"
                           xFract="0.83167279"
                           y3="7.11361"
                           yFract="0.80477679"
                           z3="3.79934"
                           zFract="0.45916101"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89388"
                           xFract="0.66678632"
                           y3="6.08862"
                           yFract="0.68881764"
                           z3="5.69333"
                           zFract="0.68805507"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33669"
                           xFract="0.83001428"
                           y3="7.54171"
                           yFract="0.8532086"
                           z3="7.11145"
                           zFract="0.85943889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30s42;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s43s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.493">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06824"
                           xFract="0.00772013"
                           y3="0.0502"
                           yFract="0.00567923"
                           z3="0.01535"
                           zFract="0.00185509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21606"
                           xFract="0.13757528"
                           y3="1.61523"
                           yFract="0.18273417"
                           z3="1.36101"
                           zFract="0.16448192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59299"
                           xFract="0.97214198"
                           y3="0.00355"
                           yFract="0.00040162"
                           z3="2.87098"
                           zFract="0.34696607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34828"
                           xFract="0.15253359"
                           y3="1.35347"
                           yFract="0.15312074"
                           z3="4.16244"
                           zFract="0.50304267"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.4916"
                           xFract="0.96067153"
                           y3="8.49561"
                           yFract="0.96112519"
                           z3="5.43445"
                           zFract="0.65676868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54598"
                           xFract="0.17489978"
                           y3="1.15283"
                           yFract="0.13042194"
                           z3="6.86633"
                           zFract="0.82981544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77345"
                           xFract="0.99255778"
                           y3="2.80258"
                           yFract="0.31706143"
                           z3="8.08955"
                           zFract="0.97764504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55033"
                           xFract="0.1753919"
                           y3="4.21834"
                           yFract="0.47722916"
                           z3="1.18328"
                           zFract="0.14300274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74934"
                           xFract="0.98983017"
                           y3="2.97335"
                           yFract="0.33638098"
                           z3="2.66303"
                           zFract="0.32183472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58968"
                           xFract="0.17984365"
                           y3="4.15777"
                           yFract="0.47037676"
                           z3="4.03629"
                           zFract="0.48779709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0252"
                           xFract="0.00285093"
                           y3="2.83398"
                           yFract="0.32061377"
                           z3="5.66606"
                           zFract="0.68475941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43501"
                           xFract="0.16234552"
                           y3="4.55551"
                           yFract="0.51537387"
                           z3="6.79726"
                           zFract="0.82146814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16925"
                           xFract="0.01914759"
                           y3="5.86903"
                           yFract="0.66397499"
                           z3="8.18955"
                           zFract="0.98973033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.41785"
                           xFract="0.16040418"
                           y3="7.28492"
                           yFract="0.82415743"
                           z3="1.4711"
                           zFract="0.1777866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24387"
                           xFract="0.0275895"
                           y3="5.70801"
                           yFract="0.64575848"
                           z3="2.8660"
                           zFract="0.34636422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40681"
                           xFract="0.1591552"
                           y3="7.50976"
                           yFract="0.84959403"
                           z3="4.11161"
                           zFract="0.49689972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18505"
                           xFract="0.02093507"
                           y3="6.1125"
                           yFract="0.69151924"
                           z3="5.56078"
                           zFract="0.67203602"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89468"
                           xFract="0.2143489"
                           y3="7.50414"
                           yFract="0.84895823"
                           z3="6.81491"
                           zFract="0.82360119"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.81831"
                           xFract="0.31884099"
                           y3="0.47978"
                           yFract="0.05427846"
                           z3="0.34191"
                           zFract="0.04132079"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.64528"
                           xFract="0.52552973"
                           y3="1.7079"
                           yFract="0.19321811"
                           z3="1.26857"
                           zFract="0.15331028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06874"
                           xFract="0.34717264"
                           y3="0.2608"
                           yFract="0.02950482"
                           z3="2.8671"
                           zFract="0.34649716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6711"
                           xFract="0.5284508"
                           y3="1.74421"
                           yFract="0.19732593"
                           z3="4.30388"
                           zFract="0.5201361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07801"
                           xFract="0.34822137"
                           y3="0.04526"
                           yFract="0.00512035"
                           z3="5.14882"
                           zFract="0.62224949"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30687"
                           xFract="0.48724474"
                           y3="1.23401"
                           yFract="0.139606"
                           z3="6.89549"
                           zFract="0.83333951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86603"
                           xFract="0.32423965"
                           y3="2.93803"
                           yFract="0.33238516"
                           z3="8.17277"
                           zFract="0.98770242"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18157"
                           xFract="0.4730693"
                           y3="4.3126"
                           yFract="0.48789298"
                           z3="1.40673"
                           zFract="0.17000731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12069"
                           xFract="0.35304984"
                           y3="2.72482"
                           yFract="0.30826429"
                           z3="2.83207"
                           zFract="0.34226369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61172"
                           xFract="0.52173302"
                           y3="4.43201"
                           yFract="0.50140207"
                           z3="4.25817"
                           zFract="0.51461191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87248"
                           xFract="0.32496935"
                           y3="2.90039"
                           yFract="0.32812687"
                           z3="5.64133"
                           zFract="0.68177072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42039"
                           xFract="0.50008748"
                           y3="4.32121"
                           yFract="0.48886705"
                           z3="6.95026"
                           zFract="0.83995862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95116"
                           xFract="0.33387058"
                           y3="5.77739"
                           yFract="0.65360758"
                           z3="8.18753"
                           zFract="0.9894862"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22434"
                           xFract="0.47790795"
                           y3="7.26176"
                           yFract="0.8215373"
                           z3="1.44333"
                           zFract="0.17443052"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8423"
                           xFract="0.32155503"
                           y3="5.72999"
                           yFract="0.64824512"
                           z3="2.86938"
                           zFract="0.34677271"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47421"
                           xFract="0.50617624"
                           y3="7.30632"
                           yFract="0.82657846"
                           z3="3.97304"
                           zFract="0.48015314"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03872"
                           xFract="0.34377641"
                           y3="5.84026"
                           yFract="0.66072019"
                           z3="5.41756"
                           zFract="0.65472748"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26944"
                           xFract="0.48301021"
                           y3="7.50081"
                           yFract="0.8485815"
                           z3="7.14639"
                           zFract="0.86366149"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79115"
                           xFract="0.65516427"
                           y3="8.81085"
                           yFract="0.99678892"
                           z3="0.05022"
                           zFract="0.00606923"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37573"
                           xFract="0.83443095"
                           y3="1.29729"
                           yFract="0.14676499"
                           z3="1.22236"
                           zFract="0.14772567"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78579"
                           xFract="0.65455789"
                           y3="0.13311"
                           yFract="0.015059"
                           z3="2.86706"
                           zFract="0.34649233"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13306"
                           xFract="0.80697721"
                           y3="1.73212"
                           yFract="0.19595817"
                           z3="4.21765"
                           zFract="0.50971496"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83929"
                           xFract="0.66061045"
                           y3="8.62837"
                           yFract="0.97614459"
                           z3="5.38299"
                           zFract="0.6505496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17558"
                           xFract="0.81178758"
                           y3="1.22041"
                           yFract="0.1380674"
                           z3="6.76779"
                           zFract="0.8179066"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.16873"
                           xFract="0.69788065"
                           y3="3.2528"
                           yFract="0.36799571"
                           z3="8.20491"
                           zFract="0.99158663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60201"
                           xFract="0.86003045"
                           y3="4.56636"
                           yFract="0.51660135"
                           z3="1.36377"
                           zFract="0.16481547"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11607"
                           xFract="0.69192312"
                           y3="3.08683"
                           yFract="0.34921919"
                           z3="2.67821"
                           zFract="0.32366927"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26837"
                           xFract="0.8222851"
                           y3="4.67851"
                           yFract="0.52928911"
                           z3="4.32335"
                           zFract="0.5224891"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65011"
                           xFract="0.63920814"
                           y3="2.91474"
                           yFract="0.32975031"
                           z3="5.87193"
                           zFract="0.70963938"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3571"
                           xFract="0.8323233"
                           y3="4.70608"
                           yFract="0.53240816"
                           z3="6.77111"
                           zFract="0.81830783"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83079"
                           xFract="0.65964883"
                           y3="5.96811"
                           yFract="0.67518411"
                           z3="8.25526"
                           zFract="0.99767157"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47661"
                           xFract="0.8458437"
                           y3="7.35004"
                           yFract="0.83152459"
                           z3="1.45844"
                           zFract="0.17625661"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94247"
                           xFract="0.67228341"
                           y3="5.60886"
                           yFract="0.63454145"
                           z3="2.51332"
                           zFract="0.30374185"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34724"
                           xFract="0.83120782"
                           y3="7.09882"
                           yFract="0.80310357"
                           z3="3.79869"
                           zFract="0.45908245"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89058"
                           xFract="0.66641299"
                           y3="6.08114"
                           yFract="0.68797142"
                           z3="5.68084"
                           zFract="0.68654561"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32396"
                           xFract="0.82857411"
                           y3="7.54767"
                           yFract="0.85388286"
                           z3="7.11182"
                           zFract="0.8594836"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;s22s27;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30s42;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s43s46s47;s30s36s48;s37;s26s28s32s34s44s45s46s50;s5s41s46s50s51;s28s30s34s36s41s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.494">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07863"
                           xFract="0.00889557"
                           y3="0.04779"
                           yFract="0.00540658"
                           z3="0.02195"
                           zFract="0.00265272"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21214"
                           xFract="0.1371318"
                           y3="1.62168"
                           yFract="0.18346387"
                           z3="1.36057"
                           zFract="0.16442874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59679"
                           xFract="0.97257189"
                           y3="0.00245"
                           yFract="0.00027717"
                           z3="2.87416"
                           zFract="0.34735038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34197"
                           xFract="0.15181973"
                           y3="1.34724"
                           yFract="0.15241593"
                           z3="4.18094"
                           zFract="0.50527845"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.48629"
                           xFract="0.9600708"
                           y3="8.4964"
                           yFract="0.96121457"
                           z3="5.43897"
                           zFract="0.65731494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55644"
                           xFract="0.17608314"
                           y3="1.15541"
                           yFract="0.13071382"
                           z3="6.87871"
                           zFract="0.8313116"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77457"
                           xFract="0.99268449"
                           y3="2.8168"
                           yFract="0.31867017"
                           z3="8.07805"
                           zFract="0.97625524"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53644"
                           xFract="0.1738205"
                           y3="4.22239"
                           yFract="0.47768735"
                           z3="1.18836"
                           zFract="0.14361667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75783"
                           xFract="0.99079066"
                           y3="2.96849"
                           yFract="0.33583116"
                           z3="2.66482"
                           zFract="0.32205105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57907"
                           xFract="0.17864332"
                           y3="4.14844"
                           yFract="0.46932124"
                           z3="4.05902"
                           zFract="0.49054407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01978"
                           xFract="0.00223775"
                           y3="2.84589"
                           yFract="0.32196117"
                           z3="5.6665"
                           zFract="0.68481258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4429"
                           xFract="0.16323814"
                           y3="4.5346"
                           yFract="0.51300828"
                           z3="6.7920"
                           zFract="0.82083245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17009"
                           xFract="0.01924262"
                           y3="5.85253"
                           yFract="0.66210832"
                           z3="8.18656"
                           zFract="0.98936898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43815"
                           xFract="0.16270076"
                           y3="7.27226"
                           yFract="0.82272518"
                           z3="1.46891"
                           zFract="0.17752194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23495"
                           xFract="0.02658036"
                           y3="5.70018"
                           yFract="0.64487266"
                           z3="2.87557"
                           zFract="0.34752078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41056"
                           xFract="0.15957945"
                           y3="7.50613"
                           yFract="0.84918336"
                           z3="4.11608"
                           zFract="0.49743993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18307"
                           xFract="0.02071107"
                           y3="6.11416"
                           yFract="0.69170704"
                           z3="5.5575"
                           zFract="0.67163963"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89806"
                           xFract="0.21473129"
                           y3="7.4956"
                           yFract="0.84799208"
                           z3="6.80838"
                           zFract="0.82281202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.84352"
                           xFract="0.32169305"
                           y3="0.49508"
                           yFract="0.05600938"
                           z3="0.34435"
                           zFract="0.04161567"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65016"
                           xFract="0.52608181"
                           y3="1.71255"
                           yFract="0.19374417"
                           z3="1.26684"
                           zFract="0.1531012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06141"
                           xFract="0.34634338"
                           y3="0.26007"
                           yFract="0.02942223"
                           z3="2.86042"
                           zFract="0.34568986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66112"
                           xFract="0.52732174"
                           y3="1.74249"
                           yFract="0.19713135"
                           z3="4.29219"
                           zFract="0.51872333"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08127"
                           xFract="0.34859018"
                           y3="0.05356"
                           yFract="0.00605935"
                           z3="5.13675"
                           zFract="0.6207908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30404"
                           xFract="0.48692457"
                           y3="1.23755"
                           yFract="0.14000648"
                           z3="6.88964"
                           zFract="0.83263252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85412"
                           xFract="0.32289225"
                           y3="2.9471"
                           yFract="0.33341126"
                           z3="8.17974"
                           zFract="0.98854476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1677"
                           xFract="0.47150016"
                           y3="4.3141"
                           yFract="0.48806268"
                           z3="1.41203"
                           zFract="0.17064783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11171"
                           xFract="0.35203392"
                           y3="2.72863"
                           yFract="0.30869532"
                           z3="2.82298"
                           zFract="0.34116513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62958"
                           xFract="0.52375356"
                           y3="4.43589"
                           yFract="0.50184102"
                           z3="4.25989"
                           zFract="0.51481978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87617"
                           xFract="0.32538681"
                           y3="2.90602"
                           yFract="0.3287638"
                           z3="5.62901"
                           zFract="0.68028181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43622"
                           xFract="0.50187836"
                           y3="4.31926"
                           yFract="0.48864644"
                           z3="6.9420"
                           zFract="0.83896037"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94298"
                           xFract="0.33294516"
                           y3="5.77798"
                           yFract="0.65367433"
                           z3="8.17744"
                           zFract="0.9882668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22417"
                           xFract="0.47788872"
                           y3="7.27227"
                           yFract="0.82272631"
                           z3="1.44939"
                           zFract="0.17516289"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83526"
                           xFract="0.32075858"
                           y3="5.73938"
                           yFract="0.64930743"
                           z3="2.86916"
                           zFract="0.34674612"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47598"
                           xFract="0.50637649"
                           y3="7.30863"
                           yFract="0.82683979"
                           z3="3.97693"
                           zFract="0.48062326"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05201"
                           xFract="0.34527994"
                           y3="5.83639"
                           yFract="0.66028236"
                           z3="5.43044"
                           zFract="0.65628406"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25596"
                           xFract="0.48148519"
                           y3="7.49329"
                           yFract="0.84773074"
                           z3="7.1469"
                           zFract="0.86372312"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79327"
                           xFract="0.65540411"
                           y3="8.81428"
                           yFract="0.99717696"
                           z3="0.03977"
                           zFract="0.00480632"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37769"
                           xFract="0.83465269"
                           y3="1.2888"
                           yFract="0.1458045"
                           z3="1.22884"
                           zFract="0.1485088"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77986"
                           xFract="0.65388701"
                           y3="0.13704"
                           yFract="0.01550361"
                           z3="2.84004"
                           zFract="0.34322688"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13183"
                           xFract="0.80683806"
                           y3="1.72237"
                           yFract="0.19485513"
                           z3="4.22408"
                           zFract="0.51049204"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84288"
                           xFract="0.66101659"
                           y3="8.63494"
                           yFract="0.97688787"
                           z3="5.38668"
                           zFract="0.65099554"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18079"
                           xFract="0.812377"
                           y3="1.22189"
                           yFract="0.13823484"
                           z3="6.76422"
                           zFract="0.81747516"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.16012"
                           xFract="0.69690658"
                           y3="3.27265"
                           yFract="0.37024138"
                           z3="8.18251"
                           zFract="0.98887952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61232"
                           xFract="0.86119684"
                           y3="4.55804"
                           yFract="0.5156601"
                           z3="1.36153"
                           zFract="0.16454476"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11267"
                           xFract="0.69153847"
                           y3="3.08691"
                           yFract="0.34922824"
                           z3="2.68202"
                           zFract="0.32412972"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2847"
                           xFract="0.82413254"
                           y3="4.67154"
                           yFract="0.52850058"
                           z3="4.32383"
                           zFract="0.52254711"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64648"
                           xFract="0.63879747"
                           y3="2.9102"
                           yFract="0.32923669"
                           z3="5.87232"
                           zFract="0.70968651"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35266"
                           xFract="0.83182099"
                           y3="4.71749"
                           yFract="0.53369899"
                           z3="6.77358"
                           zFract="0.81860634"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8212"
                           xFract="0.65856389"
                           y3="5.96472"
                           yFract="0.67480059"
                           z3="0.00757"
                           zFract="0.00091486"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47521"
                           xFract="0.84568532"
                           y3="7.35078"
                           yFract="0.83160831"
                           z3="1.45384"
                           zFract="0.17570068"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94752"
                           xFract="0.67285472"
                           y3="5.60972"
                           yFract="0.63463874"
                           z3="2.52522"
                           zFract="0.30517999"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34216"
                           xFract="0.83063311"
                           y3="7.08414"
                           yFract="0.80144279"
                           z3="3.79974"
                           zFract="0.45920935"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8859"
                           xFract="0.66588353"
                           y3="6.07464"
                           yFract="0.68723606"
                           z3="5.66807"
                           zFract="0.68500232"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31128"
                           xFract="0.82713959"
                           y3="7.55164"
                           yFract="0.854332"
                           z3="7.11249"
                           zFract="0.85956457"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s43s46s47;s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.495">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08921"
                           xFract="0.0100925"
                           y3="0.04392"
                           yFract="0.00496876"
                           z3="0.02815"
                           zFract="0.00340201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20874"
                           xFract="0.13674715"
                           y3="1.62795"
                           yFract="0.18417321"
                           z3="1.36174"
                           zFract="0.16457014"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60146"
                           xFract="0.97310021"
                           y3="0.00248"
                           yFract="0.00028057"
                           z3="2.87721"
                           zFract="0.34771898"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33494"
                           xFract="0.15102441"
                           y3="1.34195"
                           yFract="0.15181746"
                           z3="4.1993"
                           zFract="0.50749731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.48228"
                           xFract="0.95961714"
                           y3="8.49902"
                           yFract="0.96151097"
                           z3="5.4427"
                           zFract="0.65776572"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56613"
                           xFract="0.17717939"
                           y3="1.15909"
                           yFract="0.13113015"
                           z3="6.88897"
                           zFract="0.83255155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77513"
                           xFract="0.99274784"
                           y3="2.83165"
                           yFract="0.32035018"
                           z3="8.06637"
                           zFract="0.97484368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52164"
                           xFract="0.17214615"
                           y3="4.22733"
                           yFract="0.47824622"
                           z3="1.1951"
                           zFract="0.14443122"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76548"
                           xFract="0.99165612"
                           y3="2.96376"
                           yFract="0.33529604"
                           z3="2.66816"
                           zFract="0.3224547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56785"
                           xFract="0.17737398"
                           y3="4.1390"
                           yFract="0.46825327"
                           z3="4.08263"
                           zFract="0.49339741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01408"
                           xFract="0.0015929"
                           y3="2.85799"
                           yFract="0.32333007"
                           z3="5.66613"
                           zFract="0.68476787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45104"
                           xFract="0.16415903"
                           y3="4.51254"
                           yFract="0.51051259"
                           z3="6.78635"
                           zFract="0.82014963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17056"
                           xFract="0.01929579"
                           y3="5.83772"
                           yFract="0.66043283"
                           z3="8.18381"
                           zFract="0.98903663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45891"
                           xFract="0.16504938"
                           y3="7.26069"
                           yFract="0.82141625"
                           z3="1.46657"
                           zFract="0.17723914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22603"
                           xFract="0.02557122"
                           y3="5.69254"
                           yFract="0.64400833"
                           z3="2.88474"
                           zFract="0.348629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41531"
                           xFract="0.16011682"
                           y3="7.50244"
                           yFract="0.8487659"
                           z3="4.11974"
                           zFract="0.49788225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1804"
                           xFract="0.02040901"
                           y3="6.11522"
                           yFract="0.69182696"
                           z3="5.55414"
                           zFract="0.67123356"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89972"
                           xFract="0.21491909"
                           y3="7.48754"
                           yFract="0.84708024"
                           z3="6.8023"
                           zFract="0.82207723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86991"
                           xFract="0.3246786"
                           y3="0.50709"
                           yFract="0.0573681"
                           z3="0.34718"
                           zFract="0.04195769"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65542"
                           xFract="0.52667689"
                           y3="1.71746"
                           yFract="0.19429965"
                           z3="1.26516"
                           zFract="0.15289817"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05425"
                           xFract="0.34553335"
                           y3="0.2588"
                           yFract="0.02927856"
                           z3="2.85185"
                           zFract="0.34465415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65029"
                           xFract="0.52609652"
                           y3="1.73961"
                           yFract="0.19680553"
                           z3="4.27932"
                           zFract="0.51716795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08509"
                           xFract="0.34902234"
                           y3="0.06154"
                           yFract="0.00696214"
                           z3="5.12694"
                           zFract="0.61960523"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30144"
                           xFract="0.48663043"
                           y3="1.24145"
                           yFract="0.1404477"
                           z3="6.88386"
                           zFract="0.83193399"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84292"
                           xFract="0.32162517"
                           y3="2.95485"
                           yFract="0.33428804"
                           z3="8.18572"
                           zFract="0.98926746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15521"
                           xFract="0.47008714"
                           y3="4.31582"
                           yFract="0.48825727"
                           z3="1.41691"
                           zFract="0.17123759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10163"
                           xFract="0.35089355"
                           y3="2.73291"
                           yFract="0.30917952"
                           z3="2.81395"
                           zFract="0.34007383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6468"
                           xFract="0.52570169"
                           y3="4.43937"
                           yFract="0.50223472"
                           z3="4.26099"
                           zFract="0.51495272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88011"
                           xFract="0.32583255"
                           y3="2.91116"
                           yFract="0.3293453"
                           z3="5.61638"
                           zFract="0.67875544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4503"
                           xFract="0.50347126"
                           y3="4.31983"
                           yFract="0.48871093"
                           z3="6.93463"
                           zFract="0.83806969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93462"
                           xFract="0.33199938"
                           y3="5.77887"
                           yFract="0.65377501"
                           z3="8.16816"
                           zFract="0.98714529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2241"
                           xFract="0.4778808"
                           y3="7.28318"
                           yFract="0.82396058"
                           z3="1.45542"
                           zFract="0.17589163"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82861"
                           xFract="0.32000625"
                           y3="5.74921"
                           yFract="0.65041952"
                           z3="2.86868"
                           zFract="0.34668811"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47751"
                           xFract="0.50654958"
                           y3="7.30961"
                           yFract="0.82695066"
                           z3="3.98035"
                           zFract="0.48103658"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06498"
                           xFract="0.34674726"
                           y3="5.83282"
                           yFract="0.65987848"
                           z3="5.44331"
                           zFract="0.65783944"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24277"
                           xFract="0.47999298"
                           y3="7.48592"
                           yFract="0.84689696"
                           z3="7.14625"
                           zFract="0.86364457"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79504"
                           xFract="0.65560436"
                           y3="8.81736"
                           yFract="0.99752541"
                           z3="0.03068"
                           zFract="0.00370776"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37888"
                           xFract="0.83478731"
                           y3="1.28184"
                           yFract="0.1450171"
                           z3="1.23599"
                           zFract="0.14937289"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77455"
                           xFract="0.65328628"
                           y3="0.14053"
                           yFract="0.01589844"
                           z3="2.81229"
                           zFract="0.33987322"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13206"
                           xFract="0.80686408"
                           y3="1.71176"
                           yFract="0.1936548"
                           z3="4.23114"
                           zFract="0.51134526"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84645"
                           xFract="0.66142047"
                           y3="8.6415"
                           yFract="0.97763002"
                           z3="5.39048"
                           zFract="0.65145479"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18657"
                           xFract="0.8130309"
                           y3="1.2245"
                           yFract="0.13853011"
                           z3="6.76146"
                           zFract="0.8171416"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.15139"
                           xFract="0.69591894"
                           y3="3.29096"
                           yFract="0.37231283"
                           z3="8.16181"
                           zFract="0.98637787"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62278"
                           xFract="0.86238021"
                           y3="4.54956"
                           yFract="0.51470074"
                           z3="1.35814"
                           zFract="0.16413507"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10878"
                           xFract="0.69109839"
                           y3="3.08748"
                           yFract="0.34929273"
                           z3="2.68497"
                           zFract="0.32448623"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30163"
                           xFract="0.82604787"
                           y3="4.66299"
                           yFract="0.5275333"
                           z3="4.32409"
                           zFract="0.52257853"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64626"
                           xFract="0.63877258"
                           y3="2.90562"
                           yFract="0.32871855"
                           z3="5.87182"
                           zFract="0.70962609"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34963"
                           xFract="0.8314782"
                           y3="4.72789"
                           yFract="0.53487556"
                           z3="6.77653"
                           zFract="0.81896286"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81159"
                           xFract="0.65747669"
                           y3="5.96094"
                           yFract="0.67437295"
                           z3="0.03474"
                           zFract="0.00419843"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47336"
                           xFract="0.84547602"
                           y3="7.35096"
                           yFract="0.83162867"
                           z3="1.44784"
                           zFract="0.17497557"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95099"
                           xFract="0.67324729"
                           y3="5.61169"
                           yFract="0.63486161"
                           z3="2.53725"
                           zFract="0.30663385"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33618"
                           xFract="0.82995658"
                           y3="7.06983"
                           yFract="0.79982388"
                           z3="3.80244"
                           zFract="0.45953565"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87988"
                           xFract="0.66520247"
                           y3="6.06921"
                           yFract="0.68662175"
                           z3="5.65515"
                           zFract="0.6834409"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29876"
                           xFract="0.82572318"
                           y3="7.55351"
                           yFract="0.85454355"
                           z3="7.11349"
                           zFract="0.85968543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19s20;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s43s46s47;s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.496">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0999"
                           xFract="0.01130188"
                           y3="0.03857"
                           yFract="0.0043635"
                           z3="0.03392"
                           zFract="0.00409933"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20598"
                           xFract="0.13643491"
                           y3="1.63392"
                           yFract="0.18484861"
                           z3="1.36429"
                           zFract="0.16487831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60694"
                           xFract="0.97372018"
                           y3="0.00348"
                           yFract="0.0003937"
                           z3="2.88012"
                           zFract="0.34807066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32721"
                           xFract="0.1501499"
                           y3="1.33761"
                           yFract="0.15132647"
                           z3="4.21745"
                           zFract="0.50969079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47959"
                           xFract="0.95931282"
                           y3="8.50337"
                           yFract="0.9620031"
                           z3="5.44561"
                           zFract="0.6581174"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57505"
                           xFract="0.17818853"
                           y3="1.16382"
                           yFract="0.13166526"
                           z3="6.89711"
                           zFract="0.83353529"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77512"
                           xFract="0.99274671"
                           y3="2.84698"
                           yFract="0.32208449"
                           z3="8.05465"
                           zFract="0.97342728"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50604"
                           xFract="0.17038129"
                           y3="4.23317"
                           yFract="0.47890691"
                           z3="1.20345"
                           zFract="0.14544034"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7722"
                           xFract="0.99241637"
                           y3="2.95919"
                           yFract="0.33477903"
                           z3="2.67312"
                           zFract="0.32305413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55612"
                           xFract="0.17604694"
                           y3="4.12969"
                           yFract="0.46720001"
                           z3="4.10688"
                           zFract="0.49632809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00805"
                           xFract="0.00091071"
                           y3="2.87017"
                           yFract="0.32470802"
                           z3="5.66494"
                           zFract="0.68462405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4593"
                           xFract="0.1650935"
                           y3="4.48959"
                           yFract="0.50791621"
                           z3="6.78033"
                           zFract="0.8194221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17071"
                           xFract="0.01931276"
                           y3="5.82473"
                           yFract="0.65896325"
                           z3="8.18125"
                           zFract="0.98872725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47995"
                           xFract="0.16742968"
                           y3="7.2502"
                           yFract="0.82022949"
                           z3="1.46406"
                           zFract="0.1769358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21728"
                           xFract="0.02458132"
                           y3="5.68515"
                           yFract="0.64317228"
                           z3="2.89346"
                           zFract="0.34968284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42099"
                           xFract="0.16075941"
                           y3="7.49871"
                           yFract="0.84834392"
                           z3="4.12262"
                           zFract="0.49823031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17711"
                           xFract="0.02003681"
                           y3="6.11563"
                           yFract="0.69187334"
                           z3="5.55082"
                           zFract="0.67083233"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89958"
                           xFract="0.21490325"
                           y3="7.4801"
                           yFract="0.84623853"
                           z3="6.79662"
                           zFract="0.82139079"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89718"
                           xFract="0.32776371"
                           y3="0.51583"
                           yFract="0.05835687"
                           z3="0.35045"
                           zFract="0.04235288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66111"
                           xFract="0.52732061"
                           y3="1.72274"
                           yFract="0.19489699"
                           z3="1.26352"
                           zFract="0.15269997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04721"
                           xFract="0.34473691"
                           y3="0.25703"
                           yFract="0.02907831"
                           z3="2.84148"
                           zFract="0.34340091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63879"
                           xFract="0.5247955"
                           y3="1.73568"
                           yFract="0.19636092"
                           z3="4.26535"
                           zFract="0.51547964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08942"
                           xFract="0.34951221"
                           y3="0.06911"
                           yFract="0.00781855"
                           z3="5.11949"
                           zFract="0.61870488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29907"
                           xFract="0.48636231"
                           y3="1.2457"
                           yFract="0.14092851"
                           z3="6.87812"
                           zFract="0.8312403"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83252"
                           xFract="0.3204486"
                           y3="2.9613"
                           yFract="0.33501774"
                           z3="8.19068"
                           zFract="0.98986689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14418"
                           xFract="0.46883929"
                           y3="4.31786"
                           yFract="0.48848806"
                           z3="1.42134"
                           zFract="0.17177297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0904"
                           xFract="0.34962308"
                           y3="2.73761"
                           yFract="0.30971124"
                           z3="2.80506"
                           zFract="0.33899945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.66325"
                           xFract="0.52756271"
                           y3="4.4424"
                           yFract="0.50257751"
                           z3="4.26146"
                           zFract="0.51500952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88442"
                           xFract="0.32632015"
                           y3="2.91572"
                           yFract="0.32986118"
                           z3="5.60358"
                           zFract="0.67720852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46233"
                           xFract="0.50483223"
                           y3="4.32306"
                           yFract="0.48907634"
                           z3="6.92823"
                           zFract="0.83729623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92612"
                           xFract="0.33103775"
                           y3="5.77991"
                           yFract="0.65389267"
                           z3="8.15976"
                           zFract="0.98613012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22411"
                           xFract="0.47788193"
                           y3="7.29443"
                           yFract="0.82523332"
                           z3="1.46137"
                           zFract="0.17661071"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82233"
                           xFract="0.31929579"
                           y3="5.75926"
                           yFract="0.6515565"
                           z3="2.8681"
                           zFract="0.34661801"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47883"
                           xFract="0.50669891"
                           y3="7.30938"
                           yFract="0.82692464"
                           z3="3.98327"
                           zFract="0.48138947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0776"
                           xFract="0.34817499"
                           y3="5.82952"
                           yFract="0.65950515"
                           z3="5.45606"
                           zFract="0.65938031"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2301"
                           xFract="0.47855959"
                           y3="7.4788"
                           yFract="0.84609146"
                           z3="7.14449"
                           zFract="0.86343186"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79634"
                           xFract="0.65575143"
                           y3="8.82015"
                           yFract="0.99784105"
                           z3="0.02296"
                           zFract="0.00277478"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37938"
                           xFract="0.83484388"
                           y3="1.27648"
                           yFract="0.14441071"
                           z3="1.24367"
                           zFract="0.15030104"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76986"
                           xFract="0.65275569"
                           y3="0.1435"
                           yFract="0.01623444"
                           z3="2.78403"
                           zFract="0.33645792"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13368"
                           xFract="0.80704735"
                           y3="1.70035"
                           yFract="0.19236396"
                           z3="4.2387"
                           zFract="0.51225891"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84993"
                           xFract="0.66181417"
                           y3="8.64799"
                           yFract="0.97836424"
                           z3="5.39429"
                           zFract="0.65191523"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19297"
                           xFract="0.81375495"
                           y3="1.22828"
                           yFract="0.13895775"
                           z3="6.75956"
                           zFract="0.81691198"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14269"
                           xFract="0.69493469"
                           y3="3.30755"
                           yFract="0.37418969"
                           z3="8.14312"
                           zFract="0.98411913"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63318"
                           xFract="0.86355678"
                           y3="4.54094"
                           yFract="0.51372554"
                           z3="1.35371"
                           zFract="0.16359969"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10449"
                           xFract="0.69061305"
                           y3="3.08849"
                           yFract="0.34940699"
                           z3="2.68709"
                           zFract="0.32474244"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31907"
                           xFract="0.82802089"
                           y3="4.65285"
                           yFract="0.52638614"
                           z3="4.3242"
                           zFract="0.52259183"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64944"
                           xFract="0.63913234"
                           y3="2.9008"
                           yFract="0.32817325"
                           z3="5.87017"
                           zFract="0.70942668"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34796"
                           xFract="0.83128927"
                           y3="4.73736"
                           yFract="0.53594692"
                           z3="6.77988"
                           zFract="0.81936771"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80199"
                           xFract="0.65639062"
                           y3="5.95682"
                           yFract="0.67390685"
                           z3="0.06206"
                           zFract="0.00750013"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47112"
                           xFract="0.84522261"
                           y3="7.35062"
                           yFract="0.83159021"
                           z3="1.44056"
                           zFract="0.17409576"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95295"
                           xFract="0.67346903"
                           y3="5.61463"
                           yFract="0.63519422"
                           z3="2.54925"
                           zFract="0.30808409"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32941"
                           xFract="0.82919068"
                           y3="7.05617"
                           yFract="0.79827849"
                           z3="3.80675"
                           zFract="0.46005653"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87263"
                           xFract="0.66438227"
                           y3="6.06489"
                           yFract="0.68613302"
                           z3="5.6422"
                           zFract="0.68187586"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2865"
                           xFract="0.82433618"
                           y3="7.5532"
                           yFract="0.85450848"
                           z3="7.11478"
                           zFract="0.85984133"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;;;s2;;;s4s6s10;s11;s12;;s8s10s14;s14s15;s12s13s16;s17;s2;s19;s4s19;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s7s43s46s47;s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.497">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11064"
                           xFract="0.01251692"
                           y3="0.03175"
                           yFract="0.00359194"
                           z3="0.03924"
                           zFract="0.00474227"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20396"
                           xFract="0.13620638"
                           y3="1.63943"
                           yFract="0.18547196"
                           z3="1.36799"
                           zFract="0.16532547"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61314"
                           xFract="0.97442159"
                           y3="0.00529"
                           yFract="0.00059847"
                           z3="2.88292"
                           zFract="0.34840905"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31881"
                           xFract="0.14919959"
                           y3="1.33421"
                           yFract="0.15094182"
                           z3="4.23532"
                           zFract="0.51185043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47822"
                           xFract="0.95915783"
                           y3="8.50928"
                           yFract="0.96267171"
                           z3="5.44771"
                           zFract="0.65837119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58319"
                           xFract="0.17910942"
                           y3="1.16957"
                           yFract="0.13231577"
                           z3="6.90318"
                           zFract="0.83426887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77453"
                           xFract="0.99267996"
                           y3="2.86263"
                           yFract="0.323855"
                           z3="8.04306"
                           zFract="0.9720266"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48978"
                           xFract="0.16854176"
                           y3="4.23988"
                           yFract="0.47966603"
                           z3="1.21338"
                           zFract="0.14664041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77786"
                           xFract="0.99305669"
                           y3="2.95477"
                           yFract="0.33427898"
                           z3="2.67978"
                           zFract="0.32385901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54391"
                           xFract="0.1746656"
                           y3="4.12074"
                           yFract="0.46618748"
                           z3="4.13151"
                           zFract="0.49930469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00162"
                           xFract="0.00018327"
                           y3="2.88231"
                           yFract="0.32608144"
                           z3="5.6629"
                           zFract="0.68437751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4676"
                           xFract="0.1660325"
                           y3="4.46604"
                           yFract="0.50525195"
                           z3="6.77396"
                           zFract="0.81865226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17066"
                           xFract="0.0193071"
                           y3="5.81361"
                           yFract="0.65770522"
                           z3="8.17878"
                           zFract="0.98842874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50112"
                           xFract="0.16982468"
                           y3="7.24079"
                           yFract="0.81916492"
                           z3="1.46136"
                           zFract="0.1766095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20885"
                           xFract="0.02362761"
                           y3="5.67811"
                           yFract="0.64237583"
                           z3="2.90168"
                           zFract="0.35067625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42755"
                           xFract="0.16150156"
                           y3="7.49498"
                           yFract="0.84792194"
                           z3="4.12472"
                           zFract="0.4984841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17326"
                           xFract="0.01960125"
                           y3="6.11536"
                           yFract="0.69184279"
                           z3="5.54762"
                           zFract="0.6704456"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89757"
                           xFract="0.21467585"
                           y3="7.4734"
                           yFract="0.84548055"
                           z3="6.7913"
                           zFract="0.82074785"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92498"
                           xFract="0.33090878"
                           y3="0.52136"
                           yFract="0.05898249"
                           z3="0.35418"
                           zFract="0.04280366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66728"
                           xFract="0.52801863"
                           y3="1.72855"
                           yFract="0.19555429"
                           z3="1.26192"
                           zFract="0.15250661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04023"
                           xFract="0.34394724"
                           y3="0.25481"
                           yFract="0.02882716"
                           z3="2.82944"
                           zFract="0.34194584"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62682"
                           xFract="0.52344131"
                           y3="1.73081"
                           yFract="0.19580996"
                           z3="4.25038"
                           zFract="0.51367047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09424"
                           xFract="0.3500575"
                           y3="0.07621"
                           yFract="0.00862179"
                           z3="5.1144"
                           zFract="0.61808973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29696"
                           xFract="0.4861236"
                           y3="1.25031"
                           yFract="0.14145005"
                           z3="6.87238"
                           zFract="0.8305466"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82302"
                           xFract="0.31937385"
                           y3="2.96648"
                           yFract="0.33560376"
                           z3="8.19462"
                           zFract="0.99034305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13464"
                           xFract="0.46776002"
                           y3="4.32029"
                           yFract="0.48876297"
                           z3="1.42532"
                           zFract="0.17225396"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0780"
                           xFract="0.34822024"
                           y3="2.74269"
                           yFract="0.31028595"
                           z3="2.79636"
                           zFract="0.33794803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6788"
                           xFract="0.52932191"
                           y3="4.44492"
                           yFract="0.50286261"
                           z3="4.26127"
                           zFract="0.51498656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88924"
                           xFract="0.32686545"
                           y3="2.91959"
                           yFract="0.330299"
                           z3="5.59072"
                           zFract="0.67565436"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47211"
                           xFract="0.50593867"
                           y3="4.32898"
                           yFract="0.48974608"
                           z3="6.92279"
                           zFract="0.83663879"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91755"
                           xFract="0.33006821"
                           y3="5.78096"
                           yFract="0.65401146"
                           z3="8.15233"
                           zFract="0.98523219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22417"
                           xFract="0.47788872"
                           y3="7.30594"
                           yFract="0.82653547"
                           z3="1.46717"
                           zFract="0.17731165"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8164"
                           xFract="0.31862491"
                           y3="5.76934"
                           yFract="0.65269687"
                           z3="2.8676"
                           zFract="0.34655759"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47995"
                           xFract="0.50682562"
                           y3="7.30802"
                           yFract="0.82677078"
                           z3="3.98566"
                           zFract="0.48167831"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08984"
                           xFract="0.34955972"
                           y3="5.82644"
                           yFract="0.6591567"
                           z3="5.46857"
                           zFract="0.66089218"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21817"
                           xFract="0.47720993"
                           y3="7.47203"
                           yFract="0.84532556"
                           z3="7.14168"
                           zFract="0.86309227"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79704"
                           xFract="0.65583062"
                           y3="8.82267"
                           yFract="0.99812614"
                           z3="0.01662"
                           zFract="0.00200857"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37929"
                           xFract="0.8348337"
                           y3="1.27277"
                           yFract="0.14399099"
                           z3="1.25174"
                           zFract="0.15127633"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76578"
                           xFract="0.65229412"
                           y3="0.14586"
                           yFract="0.01650143"
                           z3="2.75553"
                           zFract="0.33301361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13657"
                           xFract="0.8073743"
                           y3="1.68824"
                           yFract="0.19099394"
                           z3="4.24659"
                           zFract="0.51321244"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85323"
                           xFract="0.66218751"
                           y3="8.65437"
                           yFract="0.97908603"
                           z3="5.39803"
                           zFract="0.65236722"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19998"
                           xFract="0.814548"
                           y3="1.2332"
                           yFract="0.13951436"
                           z3="6.75863"
                           zFract="0.81679959"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13415"
                           xFract="0.69396854"
                           y3="3.32227"
                           yFract="0.37585499"
                           z3="8.12674"
                           zFract="0.98213956"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64331"
                           xFract="0.8647028"
                           y3="4.5322"
                           yFract="0.51273677"
                           z3="1.34836"
                           zFract="0.16295313"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09991"
                           xFract="0.6900949"
                           y3="3.08989"
                           yFract="0.34956538"
                           z3="2.68844"
                           zFract="0.32490559"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33692"
                           xFract="0.8300403"
                           y3="4.64111"
                           yFract="0.52505797"
                           z3="4.32418"
                           zFract="0.52258941"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65591"
                           xFract="0.6398643"
                           y3="2.8956"
                           yFract="0.32758497"
                           z3="5.86712"
                           zFract="0.70905808"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3476"
                           xFract="0.83124855"
                           y3="4.74602"
                           yFract="0.53692665"
                           z3="6.78355"
                           zFract="0.81981124"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79243"
                           xFract="0.65530908"
                           y3="5.95239"
                           yFract="0.67340567"
                           z3="0.08933"
                           zFract="0.01079578"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46854"
                           xFract="0.84493073"
                           y3="7.34978"
                           yFract="0.83149517"
                           z3="1.43215"
                           zFract="0.17307939"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95348"
                           xFract="0.67352899"
                           y3="5.6184"
                           yFract="0.63562072"
                           z3="2.56104"
                           zFract="0.30950894"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32197"
                           xFract="0.82834897"
                           y3="7.04344"
                           yFract="0.79683832"
                           z3="3.81259"
                           zFract="0.46076231"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86425"
                           xFract="0.66343422"
                           y3="6.06169"
                           yFract="0.685771"
                           z3="5.62935"
                           zFract="0.6803229"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27462"
                           xFract="0.82299217"
                           y3="7.55069"
                           yFract="0.85422452"
                           z3="7.11632"
                           zFract="0.86002744"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s4;;s2;;;s4s6s10;s10s11;s12;;s8s10s14;s14s15;s12s13s15s16;s17;s2;s19;s4s19;s21;s4s6s21s22;s22s23;s6s12s24;s8s20;s2s4s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;;s8s10s14s15s16s26s28s32;s32s33;s10s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s22s39;s5s34s36;s7s40;s7s30;s9;s9s20s22s26s28s38s40s44;s28s45;s22s24s28s30s40s42s43;s7s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.498">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12138"
                           xFract="0.01373196"
                           y3="0.02352"
                           yFract="0.00266086"
                           z3="0.04409"
                           zFract="0.0053284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20278"
                           xFract="0.13607288"
                           y3="1.64435"
                           yFract="0.18602857"
                           z3="1.37257"
                           zFract="0.16587897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62001"
                           xFract="0.97519881"
                           y3="0.00773"
                           yFract="0.00087451"
                           z3="2.88559"
                           zFract="0.34873173"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3098"
                           xFract="0.14818027"
                           y3="1.33175"
                           yFract="0.15066352"
                           z3="4.25286"
                           zFract="0.51397018"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47816"
                           xFract="0.95915104"
                           y3="8.5166"
                           yFract="0.96349983"
                           z3="5.44901"
                           zFract="0.6585283"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59058"
                           xFract="0.17994547"
                           y3="1.17625"
                           yFract="0.13307149"
                           z3="6.90729"
                           zFract="0.83476557"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77339"
                           xFract="0.99255099"
                           y3="2.87845"
                           yFract="0.32564475"
                           z3="8.03174"
                           zFract="0.97065854"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47303"
                           xFract="0.1666468"
                           y3="4.24741"
                           yFract="0.48051791"
                           z3="1.2248"
                           zFract="0.14802055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78238"
                           xFract="0.99356805"
                           y3="2.95053"
                           yFract="0.33379931"
                           z3="2.68817"
                           zFract="0.32487296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53129"
                           xFract="0.17323787"
                           y3="4.11238"
                           yFract="0.4652417"
                           z3="4.15625"
                           zFract="0.50229459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83396"
                           xFract="0.9994034"
                           y3="2.89431"
                           yFract="0.32743903"
                           z3="5.66001"
                           zFract="0.68402825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47584"
                           xFract="0.1669647"
                           y3="4.44218"
                           yFract="0.50255263"
                           z3="6.76731"
                           zFract="0.81784859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17049"
                           xFract="0.01928787"
                           y3="5.80443"
                           yFract="0.65666667"
                           z3="8.17632"
                           zFract="0.98813144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52224"
                           xFract="0.17221403"
                           y3="7.23249"
                           yFract="0.81822592"
                           z3="1.45843"
                           zFract="0.1762554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20086"
                           xFract="0.02272369"
                           y3="5.6715"
                           yFract="0.64162803"
                           z3="2.90934"
                           zFract="0.35160198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43494"
                           xFract="0.16233761"
                           y3="7.49127"
                           yFract="0.84750222"
                           z3="4.12608"
                           zFract="0.49864846"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16892"
                           xFract="0.01911025"
                           y3="6.11439"
                           yFract="0.69173306"
                           z3="5.54461"
                           zFract="0.67008183"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89361"
                           xFract="0.21422785"
                           y3="7.46754"
                           yFract="0.8448176"
                           z3="6.7863"
                           zFract="0.82014359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95298"
                           xFract="0.33407648"
                           y3="0.52375"
                           yFract="0.05925288"
                           z3="0.35832"
                           zFract="0.04330399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.67397"
                           xFract="0.52877549"
                           y3="1.73502"
                           yFract="0.19628625"
                           z3="1.26035"
                           zFract="0.15231687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03325"
                           xFract="0.34315758"
                           y3="0.25219"
                           yFract="0.02853075"
                           z3="2.81592"
                           zFract="0.34031191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61458"
                           xFract="0.52205658"
                           y3="1.7251"
                           yFract="0.19516398"
                           z3="4.23448"
                           zFract="0.51174891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09951"
                           xFract="0.35065371"
                           y3="0.08276"
                           yFract="0.0093628"
                           z3="5.11164"
                           zFract="0.61775618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29515"
                           xFract="0.48591883"
                           y3="1.25529"
                           yFract="0.14201344"
                           z3="6.86664"
                           zFract="0.8298529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81447"
                           xFract="0.31840657"
                           y3="2.97044"
                           yFract="0.33605176"
                           z3="8.19758"
                           zFract="0.99070078"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12661"
                           xFract="0.46685157"
                           y3="4.32317"
                           yFract="0.48908879"
                           z3="1.42884"
                           zFract="0.17267936"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06443"
                           xFract="0.34668504"
                           y3="2.7481"
                           yFract="0.310898"
                           z3="2.78792"
                           zFract="0.33692803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.69331"
                           xFract="0.53096346"
                           y3="4.44686"
                           yFract="0.50308208"
                           z3="4.26044"
                           zFract="0.51488625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89472"
                           xFract="0.32748541"
                           y3="2.92266"
                           yFract="0.33064632"
                           z3="5.57791"
                           zFract="0.67410623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47949"
                           xFract="0.50677358"
                           y3="4.33755"
                           yFract="0.49071563"
                           z3="6.91825"
                           zFract="0.83609012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90893"
                           xFract="0.32909301"
                           y3="5.78189"
                           yFract="0.65411667"
                           z3="8.14594"
                           zFract="0.98445994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22427"
                           xFract="0.47790004"
                           y3="7.31762"
                           yFract="0.82785685"
                           z3="1.47278"
                           zFract="0.17798964"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81085"
                           xFract="0.31799703"
                           y3="5.77926"
                           yFract="0.65381913"
                           z3="2.86731"
                           zFract="0.34652254"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48088"
                           xFract="0.50693083"
                           y3="7.30567"
                           yFract="0.82650492"
                           z3="3.98748"
                           zFract="0.48189826"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10165"
                           xFract="0.35089581"
                           y3="5.82354"
                           yFract="0.65882862"
                           z3="5.48073"
                           zFract="0.66236175"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20718"
                           xFract="0.47596661"
                           y3="7.46569"
                           yFract="0.8446083"
                           z3="7.13789"
                           zFract="0.86263424"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79706"
                           xFract="0.65583288"
                           y3="8.82498"
                           yFract="0.99838747"
                           z3="0.01162"
                           zFract="0.00140431"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37869"
                           xFract="0.83476582"
                           y3="1.27074"
                           yFract="0.14376133"
                           z3="1.26005"
                           zFract="0.15228061"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7623"
                           xFract="0.65190042"
                           y3="0.14754"
                           yFract="0.01669149"
                           z3="2.72701"
                           zFract="0.32956689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14064"
                           xFract="0.80783475"
                           y3="1.6755"
                           yFract="0.18955263"
                           z3="4.25464"
                           zFract="0.5141853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85628"
                           xFract="0.66253256"
                           y3="8.66059"
                           yFract="0.97978971"
                           z3="5.40165"
                           zFract="0.65280471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20764"
                           xFract="0.81541459"
                           y3="1.23924"
                           yFract="0.14019768"
                           z3="6.75873"
                           zFract="0.81681168"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.12589"
                           xFract="0.69303407"
                           y3="3.33501"
                           yFract="0.37729629"
                           z3="8.11291"
                           zFract="0.98046817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65297"
                           xFract="0.86579566"
                           y3="4.52336"
                           yFract="0.51173668"
                           z3="1.34223"
                           zFract="0.1622123"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09516"
                           xFract="0.68955753"
                           y3="3.09164"
                           yFract="0.34976336"
                           z3="2.68909"
                           zFract="0.32498415"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35504"
                           xFract="0.83209025"
                           y3="4.62778"
                           yFract="0.52354992"
                           z3="4.3241"
                           zFract="0.52257974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66551"
                           xFract="0.64095037"
                           y3="2.88997"
                           yFract="0.32694803"
                           z3="5.86253"
                           zFract="0.70850337"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34845"
                           xFract="0.83134471"
                           y3="4.75398"
                           yFract="0.53782718"
                           z3="6.78744"
                           zFract="0.82028136"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78292"
                           xFract="0.6542332"
                           y3="5.9477"
                           yFract="0.67287509"
                           z3="0.1164"
                           zFract="0.01406727"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46569"
                           xFract="0.8446083"
                           y3="7.34847"
                           yFract="0.83134697"
                           z3="1.42279"
                           zFract="0.1719482"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95265"
                           xFract="0.67343509"
                           y3="5.62285"
                           yFract="0.63612416"
                           z3="2.5725"
                           zFract="0.31089392"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3140"
                           xFract="0.82744731"
                           y3="7.03188"
                           yFract="0.79553052"
                           z3="3.81987"
                           zFract="0.46164212"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8549"
                           xFract="0.66237644"
                           y3="6.05961"
                           yFract="0.68553569"
                           z3="5.61673"
                           zFract="0.67879774"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26323"
                           xFract="0.8217036"
                           y3="7.54595"
                           yFract="0.85368828"
                           z3="7.11804"
                           zFract="0.86023531"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s4;;s2;;;s7;s10;s12;;s8s10s14;s14s15;s12s13s15s16;s17;s2;s19;s4s19;s21;s4s6s21s22;s23;s6s12s24;s8s20;s2s4s8s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;;s8s10s14s15s16s26s32;s32s33;s10s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34s36;s7s11s40;s7s30;s9;s20s22s26s28s38s40s44;s11s28s45;s22s24s28s30s40s42s43;s7s11s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.499">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13205"
                           xFract="0.01493908"
                           y3="0.01392"
                           yFract="0.0015748"
                           z3="0.04849"
                           zFract="0.00586015"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2025"
                           xFract="0.13604121"
                           y3="1.64858"
                           yFract="0.18650712"
                           z3="1.37779"
                           zFract="0.16650983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62745"
                           xFract="0.97604051"
                           y3="0.01062"
                           yFract="0.00120146"
                           z3="2.8881"
                           zFract="0.34903507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30026"
                           xFract="0.14710099"
                           y3="1.33019"
                           yFract="0.15048703"
                           z3="4.2700"
                           zFract="0.5160416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.47938"
                           xFract="0.95928906"
                           y3="8.52517"
                           yFract="0.96446937"
                           z3="5.44958"
                           zFract="0.65859719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59723"
                           xFract="0.18069779"
                           y3="1.18378"
                           yFract="0.13392338"
                           z3="6.90955"
                           zFract="0.8350387"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77173"
                           xFract="0.9923632"
                           y3="2.89429"
                           yFract="0.32743676"
                           z3="8.02083"
                           zFract="0.96934004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45598"
                           xFract="0.1647179"
                           y3="4.25568"
                           yFract="0.48145351"
                           z3="1.2376"
                           zFract="0.14956747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78569"
                           xFract="0.99394252"
                           y3="2.94647"
                           yFract="0.33333999"
                           z3="2.69833"
                           zFract="0.32610083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5183"
                           xFract="0.17176829"
                           y3="4.10484"
                           yFract="0.46438868"
                           z3="4.18084"
                           zFract="0.50526636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82652"
                           xFract="0.9985617"
                           y3="2.90605"
                           yFract="0.32876719"
                           z3="5.65628"
                           zFract="0.68357747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48394"
                           xFract="0.16788107"
                           y3="4.41833"
                           yFract="0.49985443"
                           z3="6.76045"
                           zFract="0.81701954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17031"
                           xFract="0.01926751"
                           y3="5.79725"
                           yFract="0.65585438"
                           z3="8.17379"
                           zFract="0.98782569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54315"
                           xFract="0.17457962"
                           y3="7.22531"
                           yFract="0.81741364"
                           z3="1.45526"
                           zFract="0.1758723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19342"
                           xFract="0.02188199"
                           y3="5.66541"
                           yFract="0.64093906"
                           z3="2.91641"
                           zFract="0.35245641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44308"
                           xFract="0.1632585"
                           y3="7.48761"
                           yFract="0.84708816"
                           z3="4.12673"
                           zFract="0.49872702"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16416"
                           xFract="0.01857175"
                           y3="6.11275"
                           yFract="0.69154752"
                           z3="5.54185"
                           zFract="0.66974828"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88767"
                           xFract="0.21355585"
                           y3="7.46261"
                           yFract="0.84425986"
                           z3="6.78157"
                           zFract="0.81957195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98084"
                           xFract="0.33722834"
                           y3="0.5231"
                           yFract="0.05917934"
                           z3="0.36278"
                           zFract="0.04384299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.68118"
                           xFract="0.52959117"
                           y3="1.7423"
                           yFract="0.19710985"
                           z3="1.25882"
                           zFract="0.15213196"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0262"
                           xFract="0.34236"
                           y3="0.24923"
                           yFract="0.02819588"
                           z3="2.80116"
                           zFract="0.33852812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60227"
                           xFract="0.52066392"
                           y3="1.71868"
                           yFract="0.19443767"
                           z3="4.21775"
                           zFract="0.50972704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10514"
                           xFract="0.35129064"
                           y3="0.08869"
                           yFract="0.01003368"
                           z3="5.11113"
                           zFract="0.61769455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29366"
                           xFract="0.48575026"
                           y3="1.26066"
                           yFract="0.14262096"
                           z3="6.86086"
                           zFract="0.82915438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80691"
                           xFract="0.31755129"
                           y3="2.97325"
                           yFract="0.33636966"
                           z3="8.19963"
                           zFract="0.99094852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1201"
                           xFract="0.46611508"
                           y3="4.32652"
                           yFract="0.48946778"
                           z3="1.43188"
                           zFract="0.17304676"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04969"
                           xFract="0.34501747"
                           y3="2.7538"
                           yFract="0.31154285"
                           z3="2.7798"
                           zFract="0.33594671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.70666"
                           xFract="0.53247377"
                           y3="4.44815"
                           yFract="0.50322802"
                           z3="4.25896"
                           zFract="0.51470739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90104"
                           xFract="0.3282004"
                           y3="2.92484"
                           yFract="0.33089294"
                           z3="5.56524"
                           zFract="0.67257503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48444"
                           xFract="0.50733358"
                           y3="4.34865"
                           yFract="0.49197139"
                           z3="6.91448"
                           zFract="0.8356345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90027"
                           xFract="0.32811329"
                           y3="5.78258"
                           yFract="0.65419473"
                           z3="8.14066"
                           zFract="0.98382183"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22439"
                           xFract="0.47791361"
                           y3="7.32939"
                           yFract="0.82918841"
                           z3="1.47814"
                           zFract="0.17863741"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8057"
                           xFract="0.3174144"
                           y3="5.78883"
                           yFract="0.65490181"
                           z3="2.86739"
                           zFract="0.34653221"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48162"
                           xFract="0.50701455"
                           y3="7.30248"
                           yFract="0.82614403"
                           z3="3.98873"
                           zFract="0.48204932"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11299"
                           xFract="0.35217873"
                           y3="5.82079"
                           yFract="0.65851751"
                           z3="5.49242"
                           zFract="0.66377452"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.19731"
                           xFract="0.47485"
                           y3="7.45987"
                           yFract="0.84394987"
                           z3="7.1332"
                           zFract="0.86206744"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79634"
                           xFract="0.65575143"
                           y3="8.82712"
                           yFract="0.99862958"
                           z3="0.00794"
                           zFract="0.00095957"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37773"
                           xFract="0.83465721"
                           y3="1.27038"
                           yFract="0.14372061"
                           z3="1.26846"
                           zFract="0.15329699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75942"
                           xFract="0.6515746"
                           y3="0.14847"
                           yFract="0.01679671"
                           z3="2.69871"
                           zFract="0.32614675"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14577"
                           xFract="0.80841512"
                           y3="1.6622"
                           yFract="0.18804798"
                           z3="4.2627"
                           zFract="0.51515938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8590"
                           xFract="0.66284028"
                           y3="8.66663"
                           yFract="0.98047302"
                           z3="5.40509"
                           zFract="0.65322045"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21593"
                           xFract="0.81635246"
                           y3="1.24631"
                           yFract="0.14099752"
                           z3="6.75993"
                           zFract="0.8169567"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11801"
                           xFract="0.69214259"
                           y3="3.34567"
                           yFract="0.37850228"
                           z3="8.10181"
                           zFract="0.9791267"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6620"
                           xFract="0.86681724"
                           y3="4.51445"
                           yFract="0.51072867"
                           z3="1.33545"
                           zFract="0.16139292"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09034"
                           xFract="0.68901223"
                           y3="3.09369"
                           yFract="0.34999528"
                           z3="2.6891"
                           zFract="0.32498536"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37327"
                           xFract="0.83415264"
                           y3="4.61291"
                           yFract="0.52186765"
                           z3="4.3240"
                           zFract="0.52256765"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67799"
                           xFract="0.64236226"
                           y3="2.88392"
                           yFract="0.32626358"
                           z3="5.8563"
                           zFract="0.70775045"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3504"
                           xFract="0.83156532"
                           y3="4.76134"
                           yFract="0.53865983"
                           z3="6.79146"
                           zFract="0.82076719"/>
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                           id="a49"
                           x3="5.77349"
                           xFract="0.65316636"
                           y3="5.94275"
                           yFract="0.67231508"
                           z3="0.1431"
                           zFract="0.01729404"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46262"
                           xFract="0.84426099"
                           y3="7.34674"
                           yFract="0.83115125"
                           z3="1.41265"
                           zFract="0.17072276"/>
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                           id="a51"
                           x3="5.95057"
                           xFract="0.67319977"
                           y3="5.62785"
                           yFract="0.63668982"
                           z3="2.58348"
                           zFract="0.31222088"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30563"
                           xFract="0.8265004"
                           y3="7.02171"
                           yFract="0.79437997"
                           z3="3.82851"
                           zFract="0.46268628"/>
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                           id="a53"
                           x3="5.84476"
                           xFract="0.66122928"
                           y3="6.0586"
                           yFract="0.68542142"
                           z3="5.60446"
                           zFract="0.67731487"/>
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                           id="a54"
                           x3="7.25243"
                           xFract="0.82048178"
                           y3="7.53902"
                           yFract="0.85290427"
                           z3="7.11985"
                           zFract="0.86045405"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s4;;s2;;;s7;s10;s12;;s8s10s14;s14s15;s12s13s15s16;s17;s2;s19;s4s19;s21;s4s6s21s22;s23;s6s12s24;s8s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;s14;s8s10s14s15s16s26s32;s32s33;s10s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34s36;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s11s28s45;s22s24s28s30s40s42s43;s7s11s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.500">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1426"
                           xFract="0.01613262"
                           y3="0.00305"
                           yFract="0.00034505"
                           z3="0.05242"
                           zFract="0.00633511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20318"
                           xFract="0.13611814"
                           y3="1.65203"
                           yFract="0.18689743"
                           z3="1.38343"
                           zFract="0.16719144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63538"
                           xFract="0.97693765"
                           y3="0.0138"
                           yFract="0.00156122"
                           z3="2.89043"
                           zFract="0.34931666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29028"
                           xFract="0.14597193"
                           y3="1.3295"
                           yFract="0.15040897"
                           z3="4.28671"
                           zFract="0.51806105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.48183"
                           xFract="0.95956623"
                           y3="8.53478"
                           yFract="0.96555657"
                           z3="5.44949"
                           zFract="0.65858631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60315"
                           xFract="0.18136754"
                           y3="1.19208"
                           yFract="0.13486237"
                           z3="6.91013"
                           zFract="0.83510879"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7696"
                           xFract="0.99212222"
                           y3="2.91002"
                           yFract="0.32921633"
                           z3="8.01047"
                           zFract="0.968088"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43882"
                           xFract="0.16277656"
                           y3="4.26458"
                           yFract="0.48246039"
                           z3="1.25166"
                           zFract="0.15126666"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78772"
                           xFract="0.99417218"
                           y3="2.94258"
                           yFract="0.33289991"
                           z3="2.71025"
                           zFract="0.32754139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50499"
                           xFract="0.1702625"
                           y3="4.09832"
                           yFract="0.46365106"
                           z3="4.20503"
                           zFract="0.50818979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81842"
                           xFract="0.99764533"
                           y3="2.91739"
                           yFract="0.33005011"
                           z3="5.65176"
                           zFract="0.68303121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49182"
                           xFract="0.16877255"
                           y3="4.39476"
                           yFract="0.49718791"
                           z3="6.75347"
                           zFract="0.81617599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17023"
                           xFract="0.01925846"
                           y3="5.79209"
                           yFract="0.65527062"
                           z3="8.1711"
                           zFract="0.98750059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56367"
                           xFract="0.17690109"
                           y3="7.21929"
                           yFract="0.81673258"
                           z3="1.4518"
                           zFract="0.17545414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18662"
                           xFract="0.02111269"
                           y3="5.65996"
                           yFract="0.64032249"
                           z3="2.92284"
                           zFract="0.3532335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45191"
                           xFract="0.16425746"
                           y3="7.48404"
                           yFract="0.84668427"
                           z3="4.12674"
                           zFract="0.49872822"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15905"
                           xFract="0.01799364"
                           y3="6.11046"
                           yFract="0.69128845"
                           z3="5.53938"
                           zFract="0.66944977"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87974"
                           xFract="0.21265871"
                           y3="7.45868"
                           yFract="0.84381525"
                           z3="6.77708"
                           zFract="0.81902932"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00823"
                           xFract="0.34032702"
                           y3="0.5195"
                           yFract="0.05877206"
                           z3="0.36743"
                           zFract="0.04440496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.68891"
                           xFract="0.53046568"
                           y3="1.75054"
                           yFract="0.19804206"
                           z3="1.25733"
                           zFract="0.15195189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01901"
                           xFract="0.34154658"
                           y3="0.24597"
                           yFract="0.02782707"
                           z3="2.78543"
                           zFract="0.33662711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59009"
                           xFract="0.51928598"
                           y3="1.71166"
                           yFract="0.19364349"
                           z3="4.20028"
                           zFract="0.50761574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11106"
                           xFract="0.35196038"
                           y3="0.09394"
                           yFract="0.01062762"
                           z3="5.11273"
                           zFract="0.61788791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29253"
                           xFract="0.48562242"
                           y3="1.26646"
                           yFract="0.14327713"
                           z3="6.85504"
                           zFract="0.82845101"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80036"
                           xFract="0.31681028"
                           y3="2.97496"
                           yFract="0.33656312"
                           z3="8.20091"
                           zFract="0.99110322"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11509"
                           xFract="0.46554829"
                           y3="4.33037"
                           yFract="0.48990334"
                           z3="1.43446"
                           zFract="0.17335856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0338"
                           xFract="0.34321981"
                           y3="2.75977"
                           yFract="0.31221825"
                           z3="2.77205"
                           zFract="0.3350101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71873"
                           xFract="0.53383927"
                           y3="4.4487"
                           yFract="0.50329025"
                           z3="4.25687"
                           zFract="0.5144548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90835"
                           xFract="0.3290274"
                           y3="2.92604"
                           yFract="0.3310287"
                           z3="5.55279"
                           zFract="0.67107041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48701"
                           xFract="0.50762433"
                           y3="4.36206"
                           yFract="0.49348849"
                           z3="6.91137"
                           zFract="0.83525865"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8916"
                           xFract="0.32713244"
                           y3="5.78293"
                           yFract="0.65423433"
                           z3="8.13651"
                           zFract="0.98332029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22454"
                           xFract="0.47793058"
                           y3="7.34113"
                           yFract="0.83051658"
                           z3="1.48318"
                           zFract="0.17924651"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80099"
                           xFract="0.31688155"
                           y3="5.79787"
                           yFract="0.65592452"
                           z3="2.86794"
                           zFract="0.34659868"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48218"
                           xFract="0.5070779"
                           y3="7.29857"
                           yFract="0.82570169"
                           z3="3.98937"
                           zFract="0.48212667"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1238"
                           xFract="0.35340168"
                           y3="5.81818"
                           yFract="0.65822223"
                           z3="5.50353"
                           zFract="0.6651172"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.18869"
                           xFract="0.4738748"
                           y3="7.45462"
                           yFract="0.84335593"
                           z3="7.12767"
                           zFract="0.86139912"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79484"
                           xFract="0.65558173"
                           y3="8.82912"
                           yFract="0.99885584"
                           z3="0.00551"
                           zFract="0.0006659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37652"
                           xFract="0.83452032"
                           y3="1.2717"
                           yFract="0.14386994"
                           z3="1.27682"
                           zFract="0.15430732"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75711"
                           xFract="0.65131326"
                           y3="0.14856"
                           yFract="0.01680689"
                           z3="2.67088"
                           zFract="0.32278342"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15185"
                           xFract="0.80910296"
                           y3="1.64843"
                           yFract="0.18649015"
                           z3="4.27058"
                           zFract="0.5161117"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86134"
                           xFract="0.66310501"
                           y3="8.67245"
                           yFract="0.98113145"
                           z3="5.40833"
                           zFract="0.65361201"/>
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                           id="a42"
                           x3="7.22486"
                           xFract="0.81736273"
                           y3="1.25433"
                           yFract="0.14190484"
                           z3="6.76233"
                           zFract="0.81724675"/>
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                           id="a43"
                           x3="6.11058"
                           xFract="0.69130202"
                           y3="3.35418"
                           yFract="0.37946503"
                           z3="8.09357"
                           zFract="0.97813087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.67021"
                           xFract="0.86774606"
                           y3="4.5055"
                           yFract="0.50971614"
                           z3="1.32815"
                           zFract="0.16051069"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08558"
                           xFract="0.68847372"
                           y3="3.09599"
                           yFract="0.35025548"
                           z3="2.68856"
                           zFract="0.3249201"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39146"
                           xFract="0.83621052"
                           y3="4.59656"
                           yFract="0.52001794"
                           z3="4.32392"
                           zFract="0.52255799"/>
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                           id="a47"
                           x3="5.69306"
                           xFract="0.64406716"
                           y3="2.87755"
                           yFract="0.32554293"
                           z3="5.8484"
                           zFract="0.70679571"/>
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                           id="a48"
                           x3="7.3533"
                           xFract="0.8318934"
                           y3="4.7682"
                           yFract="0.53943591"
                           z3="6.79551"
                           zFract="0.82125664"/>
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                           id="a49"
                           x3="5.76416"
                           xFract="0.65211084"
                           y3="5.93759"
                           yFract="0.67173132"
                           z3="0.16927"
                           zFract="0.02045676"/>
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                           id="a50"
                           x3="7.45939"
                           xFract="0.84389557"
                           y3="7.34462"
                           yFract="0.83091141"
                           z3="1.40193"
                           zFract="0.16942721"/>
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                           id="a51"
                           x3="5.94735"
                           xFract="0.67283549"
                           y3="5.63328"
                           yFract="0.63730413"
                           z3="2.59389"
                           zFract="0.31347896"/>
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                           id="a52"
                           x3="7.29701"
                           xFract="0.8255252"
                           y3="7.01313"
                           yFract="0.79340929"
                           z3="3.83842"
                           zFract="0.46388394"/>
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                           id="a53"
                           x3="5.8340"
                           xFract="0.66001198"
                           y3="6.05863"
                           yFract="0.68542482"
                           z3="5.59268"
                           zFract="0.67589123"/>
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                           x3="7.24232"
                           xFract="0.81933801"
                           y3="7.52996"
                           yFract="0.85187929"
                           z3="7.12165"
                           zFract="0.86067159"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <atomArray count="54" elementType="Cu"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s25;s25s28s29;s12s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s28s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.502">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16316"
                           xFract="0.01845861"
                           y3="8.81712"
                           yFract="0.99749826"
                           z3="0.05894"
                           zFract="0.00712307"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.20738"
                           xFract="0.13659329"
                           y3="1.65633"
                           yFract="0.18738389"
                           z3="1.3951"
                           zFract="0.16860179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65242"
                           xFract="0.97886542"
                           y3="0.02043"
                           yFract="0.00231129"
                           z3="2.89438"
                           zFract="0.34979403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26946"
                           xFract="0.14361653"
                           y3="1.33053"
                           yFract="0.1505255"
                           z3="4.3186"
                           zFract="0.52191505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.4902"
                           xFract="0.96051315"
                           y3="8.55638"
                           yFract="0.96800022"
                           z3="5.44771"
                           zFract="0.65837119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61292"
                           xFract="0.18247284"
                           y3="1.21061"
                           yFract="0.13695871"
                           z3="6.90691"
                           zFract="0.83471965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76411"
                           xFract="0.99150113"
                           y3="2.94055"
                           yFract="0.33267025"
                           z3="7.99189"
                           zFract="0.96584256"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40503"
                           xFract="0.15895383"
                           y3="4.28376"
                           yFract="0.48463026"
                           z3="1.28292"
                           zFract="0.15504452"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78785"
                           xFract="0.99418688"
                           y3="2.93525"
                           yFract="0.33207065"
                           z3="2.73924"
                           zFract="0.33104492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47767"
                           xFract="0.16717173"
                           y3="4.08909"
                           yFract="0.46260685"
                           z3="4.25117"
                           zFract="0.51376594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79993"
                           xFract="0.99555352"
                           y3="2.93832"
                           yFract="0.33241796"
                           z3="5.64062"
                           zFract="0.68168491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50675"
                           xFract="0.17046161"
                           y3="4.34959"
                           yFract="0.49207773"
                           z3="6.73955"
                           zFract="0.81449372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17081"
                           xFract="0.01932407"
                           y3="5.78794"
                           yFract="0.65480112"
                           z3="8.16505"
                           zFract="0.98676943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60298"
                           xFract="0.1813483"
                           y3="7.21086"
                           yFract="0.81577888"
                           z3="1.4439"
                           zFract="0.17449941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17512"
                           xFract="0.01981167"
                           y3="5.65134"
                           yFract="0.63934729"
                           z3="2.93372"
                           zFract="0.35454838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47131"
                           xFract="0.16645222"
                           y3="7.47727"
                           yFract="0.84591837"
                           z3="4.12504"
                           zFract="0.49852277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14809"
                           xFract="0.01675372"
                           y3="6.10419"
                           yFract="0.69057911"
                           z3="5.53537"
                           zFract="0.66896515"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85796"
                           xFract="0.2101947"
                           y3="7.45396"
                           yFract="0.84328126"
                           z3="6.76878"
                           zFract="0.81802625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06043"
                           xFract="0.34623251"
                           y3="0.50404"
                           yFract="0.05702304"
                           z3="0.37667"
                           zFract="0.04552164"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.70571"
                           xFract="0.5323663"
                           y3="1.77029"
                           yFract="0.20027642"
                           z3="1.25441"
                           zFract="0.151599"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00402"
                           xFract="0.33985073"
                           y3="0.23881"
                           yFract="0.02701705"
                           z3="2.75231"
                           zFract="0.33262446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56682"
                           xFract="0.5166534"
                           y3="1.69631"
                           yFract="0.19190691"
                           z3="4.16338"
                           zFract="0.50315627"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12342"
                           xFract="0.35335869"
                           y3="0.10218"
                           yFract="0.01155983"
                           z3="5.12164"
                           zFract="0.61896471"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29155"
                           xFract="0.48551155"
                           y3="1.27948"
                           yFract="0.14475011"
                           z3="6.84331"
                           zFract="0.82703341"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79033"
                           xFract="0.31567556"
                           y3="2.97538"
                           yFract="0.33661063"
                           z3="8.20168"
                           zFract="0.99119627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10939"
                           xFract="0.46490343"
                           y3="4.33957"
                           yFract="0.49094415"
                           z3="1.43821"
                           zFract="0.17381175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9987"
                           xFract="0.33924887"
                           y3="2.77237"
                           yFract="0.31364371"
                           z3="2.75783"
                           zFract="0.33329157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7386"
                           xFract="0.53608721"
                           y3="4.44725"
                           yFract="0.5031262"
                           z3="4.25098"
                           zFract="0.51374298"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92653"
                           xFract="0.33108414"
                           y3="2.92519"
                           yFract="0.33093254"
                           z3="5.52877"
                           zFract="0.66816752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48562"
                           xFract="0.50746708"
                           y3="4.39453"
                           yFract="0.49716189"
                           z3="6.90656"
                           zFract="0.83467735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87421"
                           xFract="0.32516507"
                           y3="5.78231"
                           yFract="0.65416419"
                           z3="8.13171"
                           zFract="0.9827402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22491"
                           xFract="0.47797244"
                           y3="7.36407"
                           yFract="0.83311183"
                           z3="1.49212"
                           zFract="0.18032693"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79307"
                           xFract="0.31598554"
                           y3="5.81369"
                           yFract="0.65771427"
                           z3="2.8709"
                           zFract="0.3469564"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48267"
                           xFract="0.50713334"
                           y3="7.28926"
                           yFract="0.82464843"
                           z3="3.98879"
                           zFract="0.48205658"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14344"
                           xFract="0.3556236"
                           y3="5.81338"
                           yFract="0.6576792"
                           z3="5.52353"
                           zFract="0.66753425"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17562"
                           xFract="0.47239616"
                           y3="7.44609"
                           yFract="0.84239092"
                           z3="7.11441"
                           zFract="0.85979661"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78947"
                           xFract="0.65497421"
                           y3="8.83281"
                           yFract="0.9992733"
                           z3="0.00409"
                           zFract="0.00049429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37392"
                           xFract="0.83422618"
                           y3="1.27932"
                           yFract="0.14473201"
                           z3="1.29287"
                           zFract="0.156247"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75415"
                           xFract="0.65097839"
                           y3="0.1460"
                           yFract="0.01651727"
                           z3="2.6175"
                           zFract="0.31633229"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16646"
                           xFract="0.81075582"
                           y3="1.61974"
                           yFract="0.1832444"
                           z3="4.28508"
                           zFract="0.51786406"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86473"
                           xFract="0.66348853"
                           y3="8.68332"
                           yFract="0.9823612"
                           z3="5.41417"
                           zFract="0.65431779"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24459"
                           xFract="0.81959482"
                           y3="1.2727"
                           yFract="0.14398307"
                           z3="6.77096"
                           zFract="0.81828971"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0972"
                           xFract="0.68978832"
                           y3="3.36457"
                           yFract="0.38064047"
                           z3="8.08571"
                           zFract="0.97718097"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.68361"
                           xFract="0.86926202"
                           y3="4.48762"
                           yFract="0.50769334"
                           z3="1.31263"
                           zFract="0.15863506"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.07667"
                           xFract="0.68746572"
                           y3="3.10118"
                           yFract="0.35084264"
                           z3="2.68615"
                           zFract="0.32462884"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42696"
                           xFract="0.8402267"
                           y3="4.55982"
                           yFract="0.51586147"
                           z3="4.32388"
                           zFract="0.52255315"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72968"
                           xFract="0.64821005"
                           y3="2.86453"
                           yFract="0.32406995"
                           z3="5.82778"
                           zFract="0.70430373"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36125"
                           xFract="0.8327928"
                           y3="4.78074"
                           yFract="0.54085459"
                           z3="6.80343"
                           zFract="0.8222138"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74585"
                           xFract="0.6500394"
                           y3="5.9267"
                           yFract="0.67049931"
                           z3="0.21937"
                           zFract="0.02651149"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45273"
                           xFract="0.84314211"
                           y3="7.33933"
                           yFract="0.83031295"
                           z3="1.37953"
                           zFract="0.16672011"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93795"
                           xFract="0.67177205"
                           y3="5.64498"
                           yFract="0.63862777"
                           z3="2.61267"
                           zFract="0.31574857"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27958"
                           xFract="0.82355331"
                           y3="7.00133"
                           yFract="0.79207434"
                           z3="3.8616"
                           zFract="0.4666853"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81142"
                           xFract="0.65745746"
                           y3="6.06145"
                           yFract="0.68574385"
                           z3="5.57113"
                           zFract="0.67328685"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22446"
                           xFract="0.81731747"
                           y3="7.50582"
                           yFract="0.84914829"
                           z3="7.12482"
                           zFract="0.86105469"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.503">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17309"
                           xFract="0.01958201"
                           y3="8.80307"
                           yFract="0.99590875"
                           z3="0.06154"
                           zFract="0.00743728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21082"
                           xFract="0.13698247"
                           y3="1.65712"
                           yFract="0.18747327"
                           z3="1.40078"
                           zFract="0.16928823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66138"
                           xFract="0.97987908"
                           y3="0.02361"
                           yFract="0.00267105"
                           z3="2.89588"
                           zFract="0.34997531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25888"
                           xFract="0.14241959"
                           y3="1.33215"
                           yFract="0.15070877"
                           z3="4.3337"
                           zFract="0.52373993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49599"
                           xFract="0.96116818"
                           y3="8.56796"
                           yFract="0.96931029"
                           z3="5.44627"
                           zFract="0.65819716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6168"
                           xFract="0.18291179"
                           y3="1.22065"
                           yFract="0.13809455"
                           z3="6.90347"
                           zFract="0.83430391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76088"
                           xFract="0.99113571"
                           y3="2.95509"
                           yFract="0.33431519"
                           z3="7.98388"
                           zFract="0.96487453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38881"
                           xFract="0.15711883"
                           y3="4.29376"
                           yFract="0.48576158"
                           z3="1.29979"
                           zFract="0.15708331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78596"
                           xFract="0.99397306"
                           y3="2.93175"
                           yFract="0.33167469"
                           z3="2.75613"
                           zFract="0.33308612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46384"
                           xFract="0.16560712"
                           y3="4.08672"
                           yFract="0.46233873"
                           z3="4.27263"
                           zFract="0.51635944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78935"
                           xFract="0.99435658"
                           y3="2.94763"
                           yFract="0.33347122"
                           z3="5.63422"
                           zFract="0.68091145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51373"
                           xFract="0.17125127"
                           y3="4.32851"
                           yFract="0.48969291"
                           z3="6.73284"
                           zFract="0.8136828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17167"
                           xFract="0.01942137"
                           y3="5.78896"
                           yFract="0.65491652"
                           z3="8.1616"
                           zFract="0.98635249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62146"
                           xFract="0.18343898"
                           y3="7.20851"
                           yFract="0.81551302"
                           z3="1.4394"
                           zFract="0.17395557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17046"
                           xFract="0.01928448"
                           y3="5.6484"
                           yFract="0.63901468"
                           z3="2.93814"
                           zFract="0.35508255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48173"
                           xFract="0.16763105"
                           y3="7.47413"
                           yFract="0.84556314"
                           z3="4.12347"
                           zFract="0.49833304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14239"
                           xFract="0.01610886"
                           y3="6.10035"
                           yFract="0.69014468"
                           z3="5.53382"
                           zFract="0.66877783"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84427"
                           xFract="0.20864592"
                           y3="7.4532"
                           yFract="0.84319528"
                           z3="6.76495"
                           zFract="0.81756338"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08476"
                           xFract="0.34898501"
                           y3="0.49251"
                           yFract="0.05571863"
                           z3="0.38085"
                           zFract="0.0460268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71462"
                           xFract="0.5333743"
                           y3="1.78198"
                           yFract="0.20159893"
                           z3="1.25296"
                           zFract="0.15142377"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99612"
                           xFract="0.33895699"
                           y3="0.23504"
                           yFract="0.02659054"
                           z3="2.7356"
                           zFract="0.33060501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55607"
                           xFract="0.51543723"
                           y3="1.68816"
                           yFract="0.19098489"
                           z3="4.14408"
                           zFract="0.50082381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12965"
                           xFract="0.35406351"
                           y3="0.10506"
                           yFract="0.01188565"
                           z3="5.12858"
                           zFract="0.61980343"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29179"
                           xFract="0.48553871"
                           y3="1.28678"
                           yFract="0.14557597"
                           z3="6.83745"
                           zFract="0.82632521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78685"
                           xFract="0.31528186"
                           y3="2.97423"
                           yFract="0.33648053"
                           z3="8.2015"
                           zFract="0.99117452"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10858"
                           xFract="0.4648118"
                           y3="4.34486"
                           yFract="0.49154262"
                           z3="1.43942"
                           zFract="0.17395799"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97964"
                           xFract="0.33709258"
                           y3="2.77897"
                           yFract="0.31439038"
                           z3="2.75143"
                           zFract="0.33251811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7462"
                           xFract="0.53694701"
                           y3="4.44509"
                           yFract="0.50288184"
                           z3="4.24729"
                           zFract="0.51329703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93764"
                           xFract="0.33234103"
                           y3="2.92308"
                           yFract="0.33069383"
                           z3="5.51724"
                           zFract="0.66677409"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48215"
                           xFract="0.50707451"
                           y3="4.41284"
                           yFract="0.49923333"
                           z3="6.90466"
                           zFract="0.83444773"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8655"
                           xFract="0.32417969"
                           y3="5.78124"
                           yFract="0.65404314"
                           z3="8.13106"
                           zFract="0.98266165"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22514"
                           xFract="0.47799846"
                           y3="7.37499"
                           yFract="0.83434723"
                           z3="1.4959"
                           zFract="0.18078375"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78996"
                           xFract="0.3156337"
                           y3="5.82016"
                           yFract="0.65844623"
                           z3="2.87344"
                           zFract="0.34726337"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48254"
                           xFract="0.50711863"
                           y3="7.28418"
                           yFract="0.82407372"
                           z3="3.98755"
                           zFract="0.48190672"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.15207"
                           xFract="0.35659992"
                           y3="5.81123"
                           yFract="0.65743596"
                           z3="5.5322"
                           zFract="0.66858205"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17127"
                           xFract="0.47190404"
                           y3="7.44288"
                           yFract="0.84202776"
                           z3="7.10685"
                           zFract="0.85888296"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78568"
                           xFract="0.65454544"
                           y3="8.83455"
                           yFract="0.99947015"
                           z3="0.00489"
                           zFract="0.00059097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3728"
                           xFract="0.83409947"
                           y3="1.28556"
                           yFract="0.14543795"
                           z3="1.30029"
                           zFract="0.15714373"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75347"
                           xFract="0.65090146"
                           y3="0.14322"
                           yFract="0.01620276"
                           z3="2.59239"
                           zFract="0.31329768"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17479"
                           xFract="0.81169821"
                           y3="1.60496"
                           yFract="0.1815723"
                           z3="4.29135"
                           zFract="0.51862181"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86573"
                           xFract="0.66360166"
                           y3="8.68835"
                           yFract="0.98293025"
                           z3="5.41682"
                           zFract="0.65463805"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25533"
                           xFract="0.82080986"
                           y3="1.28275"
                           yFract="0.14512005"
                           z3="6.7773"
                           zFract="0.81905591"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09124"
                           xFract="0.68911405"
                           y3="3.36649"
                           yFract="0.38085768"
                           z3="8.08595"
                           zFract="0.97720997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.68856"
                           xFract="0.86982203"
                           y3="4.47879"
                           yFract="0.50669439"
                           z3="1.30468"
                           zFract="0.15767428"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.07273"
                           xFract="0.68701998"
                           y3="3.10401"
                           yFract="0.3511628"
                           z3="2.68445"
                           zFract="0.32442339"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44388"
                           xFract="0.84214089"
                           y3="4.53973"
                           yFract="0.51358865"
                           z3="4.32393"
                           zFract="0.52255919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75054"
                           xFract="0.65056998"
                           y3="2.85828"
                           yFract="0.32336288"
                           z3="5.8153"
                           zFract="0.70279549"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36592"
                           xFract="0.83332112"
                           y3="4.78652"
                           yFract="0.54150849"
                           z3="6.80717"
                           zFract="0.82266579"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73692"
                           xFract="0.64902913"
                           y3="5.92099"
                           yFract="0.66985333"
                           z3="0.24298"
                           zFract="0.02936482"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44939"
                           xFract="0.84276425"
                           y3="7.33623"
                           yFract="0.82996224"
                           z3="1.36822"
                           zFract="0.16535326"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93203"
                           xFract="0.67110231"
                           y3="5.65106"
                           yFract="0.63931561"
                           z3="2.62094"
                           zFract="0.31674803"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27106"
                           xFract="0.82258942"
                           y3="6.9983"
                           yFract="0.79173155"
                           z3="3.87465"
                           zFract="0.46826243"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79998"
                           xFract="0.65616323"
                           y3="6.06406"
                           yFract="0.68603912"
                           z3="5.56162"
                           zFract="0.67213754"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21682"
                           xFract="0.81645315"
                           y3="7.49101"
                           yFract="0.8474728"
                           z3="7.12601"
                           zFract="0.8611985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.504">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18273"
                           xFract="0.02067261"
                           y3="8.7882"
                           yFract="0.99422648"
                           z3="0.06374"
                           zFract="0.00770316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21503"
                           xFract="0.13745875"
                           y3="1.65699"
                           yFract="0.18745856"
                           z3="1.40616"
                           zFract="0.16993842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67055"
                           xFract="0.9809165"
                           y3="0.02653"
                           yFract="0.00300139"
                           z3="2.8970"
                           zFract="0.35011066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24839"
                           xFract="0.14123283"
                           y3="1.33445"
                           yFract="0.15096897"
                           z3="4.34818"
                           zFract="0.52548988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.50273"
                           xFract="0.96193069"
                           y3="8.57981"
                           yFract="0.97065091"
                           z3="5.44463"
                           zFract="0.65799897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62003"
                           xFract="0.1832772"
                           y3="1.23107"
                           yFract="0.13927339"
                           z3="6.89904"
                           zFract="0.83376854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75742"
                           xFract="0.99074428"
                           y3="2.96898"
                           yFract="0.33588659"
                           z3="7.97684"
                           zFract="0.96402372"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37331"
                           xFract="0.15536528"
                           y3="4.30384"
                           yFract="0.48690195"
                           z3="1.31726"
                           zFract="0.1591946"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7828"
                           xFract="0.99361557"
                           y3="2.92829"
                           yFract="0.33128325"
                           z3="2.77446"
                           zFract="0.33530135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45006"
                           xFract="0.16404816"
                           y3="4.08599"
                           yFract="0.46225614"
                           z3="4.29271"
                           zFract="0.51878617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77781"
                           xFract="0.99305104"
                           y3="2.95596"
                           yFract="0.33441361"
                           z3="5.62745"
                           zFract="0.68009328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52034"
                           xFract="0.17199908"
                           y3="4.3087"
                           yFract="0.48745177"
                           z3="6.72642"
                           zFract="0.81290692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17301"
                           xFract="0.01957296"
                           y3="5.79204"
                           yFract="0.65526496"
                           z3="8.15785"
                           zFract="0.98589929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63896"
                           xFract="0.18541879"
                           y3="7.20745"
                           yFract="0.8153931"
                           z3="1.43452"
                           zFract="0.17336581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16649"
                           xFract="0.01883534"
                           y3="5.64651"
                           yFract="0.63880086"
                           z3="2.94188"
                           zFract="0.35553454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49252"
                           xFract="0.16885174"
                           y3="7.47119"
                           yFract="0.84523053"
                           z3="4.12152"
                           zFract="0.49809737"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13665"
                           xFract="0.01545949"
                           y3="6.09615"
                           yFract="0.68966953"
                           z3="5.53256"
                           zFract="0.66862556"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82885"
                           xFract="0.20690142"
                           y3="7.45349"
                           yFract="0.84322809"
                           z3="6.76131"
                           zFract="0.81712348"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10766"
                           xFract="0.35157573"
                           y3="0.4787"
                           yFract="0.05415628"
                           z3="0.38445"
                           zFract="0.04646187"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7237"
                           xFract="0.53440154"
                           y3="1.7949"
                           yFract="0.20306059"
                           z3="1.25149"
                           zFract="0.15124611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98788"
                           xFract="0.33802478"
                           y3="0.23124"
                           yFract="0.02616064"
                           z3="2.71924"
                           zFract="0.32862786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54609"
                           xFract="0.51430817"
                           y3="1.67984"
                           yFract="0.19004363"
                           z3="4.12427"
                           zFract="0.49842972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13577"
                           xFract="0.35475587"
                           y3="0.10706"
                           yFract="0.01211191"
                           z3="5.13691"
                           zFract="0.62081013"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29259"
                           xFract="0.48562921"
                           y3="1.29465"
                           yFract="0.14646632"
                           z3="6.83165"
                           zFract="0.82562426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78439"
                           xFract="0.31500356"
                           y3="2.97227"
                           yFract="0.33625879"
                           z3="8.20117"
                           zFract="0.99113464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10903"
                           xFract="0.46486271"
                           y3="4.35054"
                           yFract="0.49218521"
                           z3="1.44021"
                           zFract="0.17405346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95967"
                           xFract="0.33483333"
                           y3="2.78576"
                           yFract="0.31515855"
                           z3="2.74554"
                           zFract="0.33180629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75213"
                           xFract="0.53761788"
                           y3="4.44188"
                           yFract="0.50251869"
                           z3="4.24318"
                           zFract="0.51280033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95017"
                           xFract="0.33375858"
                           y3="2.91984"
                           yFract="0.33032728"
                           z3="5.50605"
                           zFract="0.66542175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47723"
                           xFract="0.5065179"
                           y3="4.43198"
                           yFract="0.50139868"
                           z3="6.90301"
                           zFract="0.83424832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85678"
                           xFract="0.32319318"
                           y3="5.77965"
                           yFract="0.65386326"
                           z3="8.13152"
                           zFract="0.98271724"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22542"
                           xFract="0.47803014"
                           y3="7.38533"
                           yFract="0.83551702"
                           z3="1.49916"
                           zFract="0.18117773"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78748"
                           xFract="0.31535314"
                           y3="5.8255"
                           yFract="0.65905036"
                           z3="2.87675"
                           zFract="0.34766339"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48213"
                           xFract="0.50707225"
                           y3="7.27903"
                           yFract="0.82349109"
                           z3="3.98567"
                           zFract="0.48167952"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.15974"
                           xFract="0.35746765"
                           y3="5.80928"
                           yFract="0.65721536"
                           z3="5.53982"
                           zFract="0.66950295"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16837"
                           xFract="0.47157596"
                           y3="7.44038"
                           yFract="0.84174493"
                           z3="7.09879"
                           zFract="0.85790889"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78126"
                           xFract="0.6540454"
                           y3="8.83623"
                           yFract="0.99966021"
                           z3="0.00652"
                           zFract="0.00078796"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37199"
                           xFract="0.83400784"
                           y3="1.29336"
                           yFract="0.14632038"
                           z3="1.30717"
                           zFract="0.1579752"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75332"
                           xFract="0.65088449"
                           y3="0.1394"
                           yFract="0.0157706"
                           z3="2.56862"
                           zFract="0.31042501"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18368"
                           xFract="0.81270395"
                           y3="1.58995"
                           yFract="0.17987419"
                           z3="4.29675"
                           zFract="0.51927441"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86624"
                           xFract="0.66365935"
                           y3="8.69307"
                           yFract="0.98346423"
                           z3="5.41931"
                           zFract="0.65493897"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26662"
                           xFract="0.82208712"
                           y3="1.29316"
                           yFract="0.14629775"
                           z3="6.78505"
                           zFract="0.81999252"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0857"
                           xFract="0.6884873"
                           y3="3.3663"
                           yFract="0.38083619"
                           z3="8.08874"
                           zFract="0.97754715"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69224"
                           xFract="0.87023835"
                           y3="4.47011"
                           yFract="0.5057124"
                           z3="1.29678"
                           zFract="0.15671954"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06928"
                           xFract="0.68662967"
                           y3="3.10697"
                           yFract="0.35149767"
                           z3="2.68254"
                           zFract="0.32419256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45995"
                           xFract="0.84395892"
                           y3="4.51875"
                           yFract="0.51121514"
                           z3="4.32399"
                           zFract="0.52256645"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.77265"
                           xFract="0.65307133"
                           y3="2.85248"
                           yFract="0.32270671"
                           z3="5.80157"
                           zFract="0.70113618"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37075"
                           xFract="0.83386755"
                           y3="4.79198"
                           yFract="0.54212619"
                           z3="6.8107"
                           zFract="0.8230924"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.72816"
                           xFract="0.64803809"
                           y3="5.91515"
                           yFract="0.66919264"
                           z3="0.26539"
                           zFract="0.03207313"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44613"
                           xFract="0.84239544"
                           y3="7.33288"
                           yFract="0.82958324"
                           z3="1.35705"
                           zFract="0.16400334"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92548"
                           xFract="0.67036129"
                           y3="5.65722"
                           yFract="0.64001251"
                           z3="2.62843"
                           zFract="0.31765321"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26283"
                           xFract="0.82165835"
                           y3="6.99726"
                           yFract="0.79161389"
                           z3="3.88852"
                           zFract="0.46993866"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.78866"
                           xFract="0.65488258"
                           y3="6.06734"
                           yFract="0.6864102"
                           z3="5.55312"
                           zFract="0.67111029"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21007"
                           xFract="0.81568951"
                           y3="7.47459"
                           yFract="0.84561518"
                           z3="7.12681"
                           zFract="0.86129519"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s32;s3s9;s20s22s38;s3s9s11s22s39;s5s34;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.505">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.19206"
                           xFract="0.02172813"
                           y3="8.77267"
                           yFract="0.99246954"
                           z3="0.06552"
                           zFract="0.00791828"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21991"
                           xFract="0.13801084"
                           y3="1.65597"
                           yFract="0.18734317"
                           z3="1.41109"
                           zFract="0.17053423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67986"
                           xFract="0.98196976"
                           y3="0.02911"
                           yFract="0.00329327"
                           z3="2.89767"
                           zFract="0.35019163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23815"
                           xFract="0.14007436"
                           y3="1.33737"
                           yFract="0.15129932"
                           z3="4.36198"
                           zFract="0.52715765"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51033"
                           xFract="0.9627905"
                           y3="8.59173"
                           yFract="0.97199944"
                           z3="5.44294"
                           zFract="0.65779472"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62262"
                           xFract="0.18357022"
                           y3="1.24178"
                           yFract="0.14048503"
                           z3="6.8938"
                           zFract="0.83313527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75381"
                           xFract="0.99033587"
                           y3="2.98211"
                           yFract="0.33737201"
                           z3="7.97085"
                           zFract="0.96329981"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3587"
                           xFract="0.15371242"
                           y3="4.31385"
                           yFract="0.4880344"
                           z3="1.33515"
                           zFract="0.16135666"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77846"
                           xFract="0.99312457"
                           y3="2.92483"
                           yFract="0.33089181"
                           z3="2.79404"
                           zFract="0.33766765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43647"
                           xFract="0.1625107"
                           y3="4.08701"
                           yFract="0.46237154"
                           z3="4.31124"
                           zFract="0.52102557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76526"
                           xFract="0.99163123"
                           y3="2.96316"
                           yFract="0.33522816"
                           z3="5.62052"
                           zFract="0.67925577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52657"
                           xFract="0.17270389"
                           y3="4.29032"
                           yFract="0.4853724"
                           z3="6.72041"
                           zFract="0.81218059"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17492"
                           xFract="0.01978905"
                           y3="5.79714"
                           yFract="0.65584193"
                           z3="8.1538"
                           zFract="0.98540984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65536"
                           xFract="0.18727416"
                           y3="7.20767"
                           yFract="0.81541799"
                           z3="1.42924"
                           zFract="0.1727277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16316"
                           xFract="0.01845861"
                           y3="5.64579"
                           yFract="0.63871941"
                           z3="2.94497"
                           zFract="0.35590797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50359"
                           xFract="0.17010412"
                           y3="7.46847"
                           yFract="0.84492281"
                           z3="4.11929"
                           zFract="0.49782787"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13093"
                           xFract="0.01481237"
                           y3="6.09169"
                           yFract="0.68916496"
                           z3="5.53156"
                           zFract="0.6685047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81187"
                           xFract="0.20498044"
                           y3="7.45479"
                           yFract="0.84337516"
                           z3="6.75787"
                           zFract="0.81670774"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12899"
                           xFract="0.35398884"
                           y3="0.46287"
                           yFract="0.0523654"
                           z3="0.38725"
                           zFract="0.04680026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.73278"
                           xFract="0.53542878"
                           y3="1.80904"
                           yFract="0.20466028"
                           z3="1.24997"
                           zFract="0.15106242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97927"
                           xFract="0.33705072"
                           y3="0.22749"
                           yFract="0.02573639"
                           z3="2.70357"
                           zFract="0.3267341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5370"
                           xFract="0.5132798"
                           y3="1.6714"
                           yFract="0.18908879"
                           z3="4.1040"
                           zFract="0.49598003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14168"
                           xFract="0.35542448"
                           y3="0.10815"
                           yFract="0.01223522"
                           z3="5.14642"
                           zFract="0.62195944"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2940"
                           xFract="0.48578873"
                           y3="1.30313"
                           yFract="0.14742568"
                           z3="6.8260"
                           zFract="0.82494145"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78294"
                           xFract="0.31483952"
                           y3="2.96956"
                           yFract="0.33595221"
                           z3="8.20084"
                           zFract="0.99109476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11064"
                           xFract="0.46504485"
                           y3="4.35655"
                           yFract="0.49286513"
                           z3="1.44062"
                           zFract="0.17410301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93894"
                           xFract="0.33248811"
                           y3="2.79274"
                           yFract="0.31594821"
                           z3="2.74021"
                           zFract="0.33116214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75632"
                           xFract="0.53809191"
                           y3="4.43759"
                           yFract="0.50203335"
                           z3="4.23873"
                           zFract="0.51226253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96415"
                           xFract="0.33534016"
                           y3="2.91553"
                           yFract="0.32983969"
                           z3="5.49515"
                           zFract="0.66410445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47122"
                           xFract="0.50583798"
                           y3="4.45156"
                           yFract="0.5036138"
                           z3="6.90162"
                           zFract="0.83408034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84805"
                           xFract="0.32220554"
                           y3="5.77755"
                           yFract="0.65362568"
                           z3="8.13305"
                           zFract="0.98290214"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22576"
                           xFract="0.4780686"
                           y3="7.39492"
                           yFract="0.83660195"
                           z3="1.50188"
                           zFract="0.18150645"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78569"
                           xFract="0.31515063"
                           y3="5.82958"
                           yFract="0.65951194"
                           z3="2.88086"
                           zFract="0.3481601"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48139"
                           xFract="0.50698853"
                           y3="7.27397"
                           yFract="0.82291864"
                           z3="3.98316"
                           zFract="0.48137617"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1663"
                           xFract="0.35820979"
                           y3="5.80762"
                           yFract="0.65702756"
                           z3="5.54628"
                           zFract="0.67028366"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16688"
                           xFract="0.47140739"
                           y3="7.43859"
                           yFract="0.84154243"
                           z3="7.0903"
                           zFract="0.85688285"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77629"
                           xFract="0.65348313"
                           y3="8.83784"
                           yFract="0.99984235"
                           z3="0.00884"
                           zFract="0.00106834"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37159"
                           xFract="0.83396258"
                           y3="1.30266"
                           yFract="0.14737251"
                           z3="1.31339"
                           zFract="0.1587269"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75368"
                           xFract="0.65092522"
                           y3="0.13451"
                           yFract="0.01521738"
                           z3="2.54635"
                           zFract="0.30773361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19304"
                           xFract="0.81376287"
                           y3="1.57476"
                           yFract="0.17815572"
                           z3="4.30114"
                           zFract="0.51980496"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86628"
                           xFract="0.66366388"
                           y3="8.69751"
                           yFract="0.98396654"
                           z3="5.4217"
                           zFract="0.65522781"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2784"
                           xFract="0.82341981"
                           y3="1.30374"
                           yFract="0.14749469"
                           z3="6.79421"
                           zFract="0.82109953"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08052"
                           xFract="0.68790128"
                           y3="3.36409"
                           yFract="0.38058617"
                           z3="8.09386"
                           zFract="0.97816592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69458"
                           xFract="0.87050308"
                           y3="4.46165"
                           yFract="0.5047553"
                           z3="1.28907"
                           zFract="0.15578776"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06641"
                           xFract="0.68630498"
                           y3="3.11004"
                           yFract="0.35184499"
                           z3="2.6805"
                           zFract="0.32394602"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47496"
                           xFract="0.84565704"
                           y3="4.49712"
                           yFract="0.5087681"
                           z3="4.32403"
                           zFract="0.52257128"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.79567"
                           xFract="0.65567563"
                           y3="2.84734"
                           yFract="0.32212522"
                           z3="5.78676"
                           zFract="0.69934635"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37555"
                           xFract="0.83441059"
                           y3="4.79713"
                           yFract="0.54270882"
                           z3="6.8140"
                           zFract="0.82349121"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.71961"
                           xFract="0.64707081"
                           y3="5.90919"
                           yFract="0.66851837"
                           z3="0.28645"
                           zFract="0.03461829"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44299"
                           xFract="0.84204021"
                           y3="7.32932"
                           yFract="0.82918049"
                           z3="1.3462"
                           zFract="0.16269209"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.91845"
                           xFract="0.66956598"
                           y3="5.66339"
                           yFract="0.64071053"
                           z3="2.63516"
                           zFract="0.31846655"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25501"
                           xFract="0.82077366"
                           y3="6.99822"
                           yFract="0.79172249"
                           z3="3.90306"
                           zFract="0.47169586"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77763"
                           xFract="0.65363473"
                           y3="6.07116"
                           yFract="0.68684236"
                           z3="5.54574"
                           zFract="0.6702184"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20422"
                           xFract="0.81502768"
                           y3="7.45676"
                           yFract="0.84359803"
                           z3="7.12716"
                           zFract="0.86133749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s10s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s34;s18s31s35;s32;s3s9s20;s20s22s38;s3s9s11s22s39;s5s34;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.506">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20103"
                           xFract="0.02274292"
                           y3="8.75662"
                           yFract="0.99065377"
                           z3="0.06693"
                           zFract="0.00808868"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.22532"
                           xFract="0.13862288"
                           y3="1.65409"
                           yFract="0.18713048"
                           z3="1.41549"
                           zFract="0.17106598"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68927"
                           xFract="0.98303433"
                           y3="0.03124"
                           yFract="0.00353424"
                           z3="2.89784"
                           zFract="0.35021218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.22833"
                           xFract="0.13896341"
                           y3="1.34089"
                           yFract="0.15169754"
                           z3="4.37505"
                           zFract="0.52873719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51871"
                           xFract="0.96373854"
                           y3="8.60351"
                           yFract="0.97333213"
                           z3="5.44133"
                           zFract="0.65760015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62457"
                           xFract="0.18379082"
                           y3="1.25268"
                           yFract="0.14171817"
                           z3="6.88791"
                           zFract="0.83242344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75014"
                           xFract="0.98992068"
                           y3="2.99439"
                           yFract="0.33876127"
                           z3="7.96593"
                           zFract="0.96270522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34512"
                           xFract="0.15217609"
                           y3="4.32366"
                           yFract="0.48914422"
                           z3="1.35326"
                           zFract="0.16354531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77302"
                           xFract="0.99250914"
                           y3="2.92129"
                           yFract="0.33049133"
                           z3="2.81467"
                           zFract="0.34016085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42326"
                           xFract="0.16101622"
                           y3="4.08982"
                           yFract="0.46268944"
                           z3="4.32805"
                           zFract="0.52305711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7517"
                           xFract="0.99009716"
                           y3="2.96908"
                           yFract="0.3358979"
                           z3="5.61363"
                           zFract="0.6784231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53243"
                           xFract="0.17336684"
                           y3="4.27351"
                           yFract="0.48347065"
                           z3="6.7149"
                           zFract="0.8115147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17744"
                           xFract="0.02007414"
                           y3="5.8042"
                           yFract="0.65664065"
                           z3="8.14949"
                           zFract="0.98488896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67056"
                           xFract="0.18899376"
                           y3="7.20919"
                           yFract="0.81558995"
                           z3="1.42359"
                           zFract="0.17204489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16039"
                           xFract="0.01814524"
                           y3="5.64633"
                           yFract="0.6387805"
                           z3="2.94744"
                           zFract="0.35620648"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51485"
                           xFract="0.17137798"
                           y3="7.4660"
                           yFract="0.84464337"
                           z3="4.11685"
                           zFract="0.49753299"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12531"
                           xFract="0.01417657"
                           y3="6.08703"
                           yFract="0.68863776"
                           z3="5.53077"
                           zFract="0.66840923"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79351"
                           xFract="0.20290334"
                           y3="7.45706"
                           yFract="0.84363197"
                           z3="6.75465"
                           zFract="0.8163186"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14866"
                           xFract="0.35621414"
                           y3="0.44526"
                           yFract="0.05037315"
                           z3="0.38903"
                           zFract="0.04701538"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.74169"
                           xFract="0.53643678"
                           y3="1.82431"
                           yFract="0.2063878"
                           z3="1.24836"
                           zFract="0.15086784"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97027"
                           xFract="0.33603253"
                           y3="0.22387"
                           yFract="0.02532686"
                           z3="2.6889"
                           zFract="0.32496119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5289"
                           xFract="0.51236343"
                           y3="1.66291"
                           yFract="0.1881283"
                           z3="4.08332"
                           zFract="0.49348079"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14728"
                           xFract="0.35605802"
                           y3="0.10831"
                           yFract="0.01225332"
                           z3="5.15694"
                           zFract="0.62323081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29608"
                           xFract="0.48602404"
                           y3="1.31223"
                           yFract="0.14845518"
                           z3="6.82056"
                           zFract="0.82428401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7825"
                           xFract="0.31478974"
                           y3="2.96618"
                           yFract="0.33556982"
                           z3="8.20066"
                           zFract="0.991073"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11329"
                           xFract="0.46534465"
                           y3="4.36279"
                           yFract="0.49357108"
                           z3="1.4407"
                           zFract="0.17411268"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91755"
                           xFract="0.33006821"
                           y3="2.79989"
                           yFract="0.3167571"
                           z3="2.73547"
                           zFract="0.3305893"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75873"
                           xFract="0.53836455"
                           y3="4.43218"
                           yFract="0.50142131"
                           z3="4.23402"
                           zFract="0.51169332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97954"
                           xFract="0.33708126"
                           y3="2.91022"
                           yFract="0.32923895"
                           z3="5.48451"
                           zFract="0.66281858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46446"
                           xFract="0.50507321"
                           y3="4.47115"
                           yFract="0.50583006"
                           z3="6.90052"
                           zFract="0.8339474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8393"
                           xFract="0.32121563"
                           y3="5.77499"
                           yFract="0.65333606"
                           z3="8.13558"
                           zFract="0.9832079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2262"
                           xFract="0.47811838"
                           y3="7.40356"
                           yFract="0.83757941"
                           z3="1.50402"
                           zFract="0.18176508"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7846"
                           xFract="0.31502732"
                           y3="5.8323"
                           yFract="0.65981966"
                           z3="2.88576"
                           zFract="0.34875227"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48028"
                           xFract="0.50686295"
                           y3="7.26914"
                           yFract="0.82237221"
                           z3="3.98001"
                           zFract="0.48099549"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17158"
                           xFract="0.35880713"
                           y3="5.80629"
                           yFract="0.65687709"
                           z3="5.55145"
                           zFract="0.67090847"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16675"
                           xFract="0.47139268"
                           y3="7.43749"
                           yFract="0.84141798"
                           z3="7.08147"
                           zFract="0.85581572"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77091"
                           xFract="0.65287448"
                           y3="0.00015"
                           yFract="0.00001697"
                           z3="0.01169"
                           zFract="0.00141277"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37172"
                           xFract="0.83397729"
                           y3="1.3134"
                           yFract="0.14858754"
                           z3="1.31888"
                           zFract="0.15939039"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75455"
                           xFract="0.65102364"
                           y3="0.12857"
                           yFract="0.01454538"
                           z3="2.52576"
                           zFract="0.30524525"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20279"
                           xFract="0.8148659"
                           y3="1.55943"
                           yFract="0.17642141"
                           z3="4.30437"
                           zFract="0.52019531"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86584"
                           xFract="0.6636141"
                           y3="8.70164"
                           yFract="0.98443377"
                           z3="5.42404"
                           zFract="0.65551061"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29062"
                           xFract="0.82480229"
                           y3="1.31433"
                           yFract="0.14869276"
                           z3="6.80479"
                           zFract="0.82237816"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07563"
                           xFract="0.68734806"
                           y3="3.36001"
                           yFract="0.38012459"
                           z3="8.10102"
                           zFract="0.97903123"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69555"
                           xFract="0.87061282"
                           y3="4.4535"
                           yFract="0.50383328"
                           z3="1.28168"
                           zFract="0.15489466"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06422"
                           xFract="0.68605722"
                           y3="3.11321"
                           yFract="0.35220362"
                           z3="2.67841"
                           zFract="0.32369344"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48869"
                           xFract="0.84721034"
                           y3="4.4751"
                           yFract="0.50627693"
                           z3="4.32397"
                           zFract="0.52256403"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81932"
                           xFract="0.6583512"
                           y3="2.84304"
                           yFract="0.32163875"
                           z3="5.77106"
                           zFract="0.69744896"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38008"
                           xFract="0.83492307"
                           y3="4.80193"
                           yFract="0.54325186"
                           z3="6.81706"
                           zFract="0.82386102"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.71129"
                           xFract="0.64612955"
                           y3="5.90312"
                           yFract="0.66783166"
                           z3="0.30599"
                           zFract="0.03697976"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4400"
                           xFract="0.84170194"
                           y3="7.32557"
                           yFract="0.82875625"
                           z3="1.33582"
                           zFract="0.16143763"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9111"
                           xFract="0.66873446"
                           y3="5.66956"
                           yFract="0.64140856"
                           z3="2.64117"
                           zFract="0.31919288"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24771"
                           xFract="0.81994779"
                           y3="7.00117"
                           yFract="0.79205623"
                           z3="3.91816"
                           zFract="0.47352074"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.7670"
                           xFract="0.65243214"
                           y3="6.07539"
                           yFract="0.68732091"
                           z3="5.53957"
                           zFract="0.66947273"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19924"
                           xFract="0.81446429"
                           y3="7.4377"
                           yFract="0.84144174"
                           z3="7.12701"
                           zFract="0.86131936"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s10s12s13s15s16;s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11s22;s5s34s36;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.507">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20962"
                           xFract="0.02371473"
                           y3="8.74019"
                           yFract="0.98879501"
                           z3="0.06796"
                           zFract="0.00821316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23111"
                           xFract="0.13927791"
                           y3="1.65138"
                           yFract="0.18682389"
                           z3="1.41926"
                           zFract="0.17152159"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69871"
                           xFract="0.9841023"
                           y3="0.03284"
                           yFract="0.00371525"
                           z3="2.89743"
                           zFract="0.35016263"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2191"
                           xFract="0.1379192"
                           y3="1.34496"
                           yFract="0.15215799"
                           z3="4.38732"
                           zFract="0.53022006"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52776"
                           xFract="0.96476239"
                           y3="8.61498"
                           yFract="0.97462976"
                           z3="5.43995"
                           zFract="0.65743337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62589"
                           xFract="0.18394016"
                           y3="1.26369"
                           yFract="0.14296375"
                           z3="6.88153"
                           zFract="0.8316524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74651"
                           xFract="0.98951001"
                           y3="3.00575"
                           yFract="0.34004645"
                           z3="7.96214"
                           zFract="0.96224718"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33271"
                           xFract="0.15077212"
                           y3="4.33313"
                           yFract="0.49021558"
                           z3="1.37141"
                           zFract="0.16573879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7666"
                           xFract="0.99178283"
                           y3="2.9176"
                           yFract="0.33007387"
                           z3="2.83609"
                           zFract="0.34274951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41062"
                           xFract="0.15958624"
                           y3="4.09444"
                           yFract="0.46321211"
                           z3="4.34301"
                           zFract="0.52486507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73719"
                           xFract="0.98845562"
                           y3="2.97357"
                           yFract="0.33640587"
                           z3="5.60704"
                           zFract="0.67762667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53791"
                           xFract="0.17398681"
                           y3="4.25835"
                           yFract="0.48175557"
                           z3="6.70997"
                           zFract="0.81091889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18062"
                           xFract="0.0204339"
                           y3="5.81313"
                           yFract="0.65765092"
                           z3="8.14497"
                           zFract="0.98434271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68448"
                           xFract="0.19056856"
                           y3="7.21197"
                           yFract="0.81590446"
                           z3="1.4176"
                           zFract="0.17132098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15808"
                           xFract="0.0178839"
                           y3="5.64824"
                           yFract="0.63899658"
                           z3="2.94933"
                           zFract="0.35643489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52621"
                           xFract="0.17266316"
                           y3="7.46381"
                           yFract="0.84439561"
                           z3="4.11429"
                           zFract="0.49722361"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11985"
                           xFract="0.01355887"
                           y3="6.08227"
                           yFract="0.68809926"
                           z3="5.53014"
                           zFract="0.66833309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77397"
                           xFract="0.20069274"
                           y3="7.46023"
                           yFract="0.8439906"
                           z3="6.75163"
                           zFract="0.81595362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16662"
                           xFract="0.35824599"
                           y3="0.42617"
                           yFract="0.04821346"
                           z3="0.38958"
                           zFract="0.04708185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75021"
                           xFract="0.53740067"
                           y3="1.84056"
                           yFract="0.2082262"
                           z3="1.24666"
                           zFract="0.15066239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96083"
                           xFract="0.33496456"
                           y3="0.22044"
                           yFract="0.02493881"
                           z3="2.67551"
                           zFract="0.32334297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52186"
                           xFract="0.51156698"
                           y3="1.6544"
                           yFract="0.18716555"
                           z3="4.06225"
                           zFract="0.49093443"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1525"
                           xFract="0.35664857"
                           y3="0.10755"
                           yFract="0.01216734"
                           z3="5.16828"
                           zFract="0.62460129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.29888"
                           xFract="0.48634081"
                           y3="1.32198"
                           yFract="0.14955822"
                           z3="6.81541"
                           zFract="0.82366161"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78306"
                           xFract="0.31485309"
                           y3="2.96219"
                           yFract="0.33511842"
                           z3="8.20077"
                           zFract="0.9910863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11686"
                           xFract="0.46574853"
                           y3="4.36918"
                           yFract="0.49429399"
                           z3="1.44049"
                           zFract="0.1740873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89565"
                           xFract="0.32759062"
                           y3="2.80724"
                           yFract="0.31758862"
                           z3="2.73136"
                           zFract="0.3300926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75933"
                           xFract="0.53843243"
                           y3="4.42567"
                           yFract="0.50068482"
                           z3="4.22911"
                           zFract="0.51109993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99625"
                           xFract="0.3389717"
                           y3="2.90405"
                           yFract="0.32854093"
                           z3="5.4741"
                           zFract="0.6615605"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4573"
                           xFract="0.50426318"
                           y3="4.49035"
                           yFract="0.50800219"
                           z3="6.89976"
                           zFract="0.83385555"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83054"
                           xFract="0.3202246"
                           y3="5.77199"
                           yFract="0.65299667"
                           z3="8.13901"
                           zFract="0.98362243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22674"
                           xFract="0.47817947"
                           y3="7.41107"
                           yFract="0.83842903"
                           z3="1.50559"
                           zFract="0.18195482"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78425"
                           xFract="0.31498772"
                           y3="5.83359"
                           yFract="0.6599656"
                           z3="2.89141"
                           zFract="0.34943509"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47878"
                           xFract="0.50669326"
                           y3="7.26471"
                           yFract="0.82187104"
                           z3="3.97625"
                           zFract="0.48054108"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17544"
                           xFract="0.35924382"
                           y3="5.80538"
                           yFract="0.65677414"
                           z3="5.55521"
                           zFract="0.67136287"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16788"
                           xFract="0.47152052"
                           y3="7.43704"
                           yFract="0.84136707"
                           z3="7.07241"
                           zFract="0.85472079"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76525"
                           xFract="0.65223416"
                           y3="0.00162"
                           yFract="0.00018327"
                           z3="0.01492"
                           zFract="0.00180312"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37246"
                           xFract="0.83406101"
                           y3="1.3255"
                           yFract="0.14995644"
                           z3="1.32358"
                           zFract="0.15995839"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75595"
                           xFract="0.65118203"
                           y3="0.12162"
                           yFract="0.01375911"
                           z3="2.50697"
                           zFract="0.30297443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21284"
                           xFract="0.81600288"
                           y3="1.54395"
                           yFract="0.17467012"
                           z3="4.30634"
                           zFract="0.52043339"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86495"
                           xFract="0.66351341"
                           y3="8.70548"
                           yFract="0.9848682"
                           z3="5.42638"
                           zFract="0.6557934"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30322"
                           xFract="0.82622775"
                           y3="1.32474"
                           yFract="0.14987046"
                           z3="6.81676"
                           zFract="0.82382477"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07098"
                           xFract="0.686822"
                           y3="3.35419"
                           yFract="0.37946616"
                           z3="8.10991"
                           zFract="0.98010561"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69516"
                           xFract="0.8705687"
                           y3="4.44575"
                           yFract="0.50295651"
                           z3="1.27472"
                           zFract="0.15405352"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06279"
                           xFract="0.68589545"
                           y3="3.11649"
                           yFract="0.35257469"
                           z3="2.67636"
                           zFract="0.32344569"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50091"
                           xFract="0.84859281"
                           y3="4.45303"
                           yFract="0.50378011"
                           z3="4.32375"
                           zFract="0.52253744"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84332"
                           xFract="0.66106637"
                           y3="2.83973"
                           yFract="0.32126428"
                           z3="5.75464"
                           zFract="0.69546455"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38416"
                           xFract="0.83538465"
                           y3="4.80634"
                           yFract="0.54375077"
                           z3="6.81989"
                           zFract="0.82420303"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.70325"
                           xFract="0.64521997"
                           y3="5.89699"
                           yFract="0.66713816"
                           z3="0.32383"
                           zFract="0.03913577"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43722"
                           xFract="0.84138743"
                           y3="7.32166"
                           yFract="0.8283139"
                           z3="1.32602"
                           zFract="0.16025328"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90357"
                           xFract="0.66788257"
                           y3="5.6757"
                           yFract="0.64210319"
                           z3="2.64653"
                           zFract="0.31984065"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24101"
                           xFract="0.81918981"
                           y3="7.00605"
                           yFract="0.79260832"
                           z3="3.93366"
                           zFract="0.47539396"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75689"
                           xFract="0.65128837"
                           y3="6.0799"
                           yFract="0.68783113"
                           z3="5.53467"
                           zFract="0.66888056"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19509"
                           xFract="0.81399479"
                           y3="7.41764"
                           yFract="0.83917231"
                           z3="7.12632"
                           zFract="0.86123597"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a19 a37" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2;;;s7;s10;s12;s1;s8s10s14;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s28s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s5s34s36;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.508">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21777"
                           xFract="0.02463675"
                           y3="8.72353"
                           yFract="0.98691023"
                           z3="0.06863"
                           zFract="0.00829413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23712"
                           xFract="0.13995784"
                           y3="1.6479"
                           yFract="0.18643019"
                           z3="1.42233"
                           zFract="0.17189261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70815"
                           xFract="0.98517026"
                           y3="0.03386"
                           yFract="0.00383065"
                           z3="2.8964"
                           zFract="0.35003815"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.21061"
                           xFract="0.13695871"
                           y3="1.34957"
                           yFract="0.15267953"
                           z3="4.39874"
                           zFract="0.5316002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53739"
                           xFract="0.96585185"
                           y3="8.62595"
                           yFract="0.97587081"
                           z3="5.43893"
                           zFract="0.6573101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62656"
                           xFract="0.18401596"
                           y3="1.27472"
                           yFract="0.1442116"
                           z3="6.8748"
                           zFract="0.83083906"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74301"
                           xFract="0.98911404"
                           y3="3.01611"
                           yFract="0.3412185"
                           z3="7.95949"
                           zFract="0.96192692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.32157"
                           xFract="0.14951183"
                           y3="4.34214"
                           yFract="0.4912349"
                           z3="1.38942"
                           zFract="0.16791534"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75934"
                           xFract="0.99096149"
                           y3="2.91371"
                           yFract="0.32963379"
                           z3="2.85803"
                           zFract="0.34540103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39873"
                           xFract="0.1582411"
                           y3="4.10087"
                           yFract="0.46393955"
                           z3="4.35603"
                           zFract="0.52643857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.72179"
                           xFract="0.98671338"
                           y3="2.97649"
                           yFract="0.33673621"
                           z3="5.60099"
                           zFract="0.67689552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54305"
                           xFract="0.1745683"
                           y3="4.24489"
                           yFract="0.48023282"
                           z3="6.70568"
                           zFract="0.81040043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18448"
                           xFract="0.02087059"
                           y3="5.82383"
                           yFract="0.65886143"
                           z3="8.14029"
                           zFract="0.98377712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69704"
                           xFract="0.1919895"
                           y3="7.21596"
                           yFract="0.81635585"
                           z3="1.41133"
                           zFract="0.17056323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15609"
                           xFract="0.01765877"
                           y3="5.6516"
                           yFract="0.63937671"
                           z3="2.9507"
                           zFract="0.35660046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53756"
                           xFract="0.17394721"
                           y3="7.46193"
                           yFract="0.84418293"
                           z3="4.1117"
                           zFract="0.4969106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11462"
                           xFract="0.01296719"
                           y3="6.07748"
                           yFract="0.68755735"
                           z3="5.52961"
                           zFract="0.66826904"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75348"
                           xFract="0.19837467"
                           y3="7.46423"
                           yFract="0.84444313"
                           z3="6.74884"
                           zFract="0.81561644"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18284"
                           xFract="0.360081"
                           y3="0.40591"
                           yFract="0.0459214"
                           z3="0.38872"
                           zFract="0.04697791"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75812"
                           xFract="0.53829554"
                           y3="1.8576"
                           yFract="0.21015397"
                           z3="1.24483"
                           zFract="0.15044123"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95096"
                           xFract="0.33384795"
                           y3="0.21729"
                           yFract="0.02458245"
                           z3="2.66366"
                           zFract="0.32191086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51594"
                           xFract="0.51089724"
                           y3="1.64592"
                           yFract="0.18620619"
                           z3="4.04085"
                           zFract="0.48834817"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15728"
                           xFract="0.35718934"
                           y3="0.10587"
                           yFract="0.01197728"
                           z3="5.18027"
                           zFract="0.62605031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30247"
                           xFract="0.48674696"
                           y3="1.33237"
                           yFract="0.15073366"
                           z3="6.81067"
                           zFract="0.82308877"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78461"
                           xFract="0.31502845"
                           y3="2.95767"
                           yFract="0.33460707"
                           z3="8.20127"
                           zFract="0.99114672"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12122"
                           xFract="0.46624178"
                           y3="4.3756"
                           yFract="0.4950203"
                           z3="1.44005"
                           zFract="0.17403412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8734"
                           xFract="0.32507344"
                           y3="2.8148"
                           yFract="0.3184439"
                           z3="2.72791"
                           zFract="0.32967565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75812"
                           xFract="0.53829554"
                           y3="4.41807"
                           yFract="0.49982501"
                           z3="4.2241"
                           zFract="0.51049446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01413"
                           xFract="0.3409945"
                           y3="2.89715"
                           yFract="0.32776032"
                           z3="5.46386"
                           zFract="0.66032297"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45007"
                           xFract="0.50344524"
                           y3="4.50879"
                           yFract="0.51008835"
                           z3="6.89944"
                           zFract="0.83381688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82178"
                           xFract="0.31923356"
                           y3="5.76863"
                           yFract="0.65261654"
                           z3="8.14325"
                           zFract="0.98413484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22742"
                           xFract="0.4782564"
                           y3="7.41725"
                           yFract="0.83912819"
                           z3="1.50658"
                           zFract="0.18207446"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78462"
                           xFract="0.31502958"
                           y3="5.8334"
                           yFract="0.6599441"
                           z3="2.89776"
                           zFract="0.35020251"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47684"
                           xFract="0.50647378"
                           y3="7.26079"
                           yFract="0.82142756"
                           z3="3.97191"
                           zFract="0.48001658"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17771"
                           xFract="0.35950063"
                           y3="5.80498"
                           yFract="0.65672889"
                           z3="5.55747"
                           zFract="0.671636"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17015"
                           xFract="0.47177733"
                           y3="7.4372"
                           yFract="0.84138517"
                           z3="7.06317"
                           zFract="0.85360411"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75945"
                           xFract="0.65157799"
                           y3="0.00299"
                           yFract="0.00033826"
                           z3="0.01836"
                           zFract="0.00221886"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37387"
                           xFract="0.83422052"
                           y3="1.33888"
                           yFract="0.15147015"
                           z3="1.32745"
                           zFract="0.16042609"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75788"
                           xFract="0.65140037"
                           y3="0.11371"
                           yFract="0.01286424"
                           z3="2.49009"
                           zFract="0.30093443"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22309"
                           xFract="0.81716248"
                           y3="1.52835"
                           yFract="0.17290526"
                           z3="4.30695"
                           zFract="0.52050711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86363"
                           xFract="0.66336408"
                           y3="8.70904"
                           yFract="0.98527095"
                           z3="5.42876"
                           zFract="0.65608103"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3161"
                           xFract="0.82768489"
                           y3="1.3348"
                           yFract="0.15100857"
                           z3="6.83009"
                           zFract="0.82543573"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06649"
                           xFract="0.68631403"
                           y3="3.3468"
                           yFract="0.37863012"
                           z3="8.1202"
                           zFract="0.98134918"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.69342"
                           xFract="0.87037185"
                           y3="4.43848"
                           yFract="0.50213404"
                           z3="1.2683"
                           zFract="0.15327765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06221"
                           xFract="0.68582983"
                           y3="3.11989"
                           yFract="0.35295934"
                           z3="2.67443"
                           zFract="0.32321245"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51139"
                           xFract="0.84977843"
                           y3="4.43124"
                           yFract="0.50131496"
                           z3="4.32327"
                           zFract="0.52247943"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86742"
                           xFract="0.66379285"
                           y3="2.83752"
                           yFract="0.32101426"
                           z3="5.73768"
                           zFract="0.69341489"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38759"
                           xFract="0.83577269"
                           y3="4.81032"
                           yFract="0.54420103"
                           z3="6.8225"
                           zFract="0.82451846"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.6955"
                           xFract="0.6443432"
                           y3="5.89081"
                           yFract="0.66643901"
                           z3="0.33982"
                           zFract="0.04106821"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43467"
                           xFract="0.84109895"
                           y3="7.31763"
                           yFract="0.82785798"
                           z3="1.31695"
                           zFract="0.15915714"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89603"
                           xFract="0.66702956"
                           y3="5.6818"
                           yFract="0.64279329"
                           z3="2.65132"
                           zFract="0.32041954"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23498"
                           xFract="0.81850762"
                           y3="7.01283"
                           yFract="0.79337535"
                           z3="3.94942"
                           zFract="0.4772986"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.74739"
                           xFract="0.65021362"
                           y3="6.08456"
                           yFract="0.68835833"
                           z3="5.53109"
                           zFract="0.6684479"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19174"
                           xFract="0.8136158"
                           y3="7.39677"
                           yFract="0.83681125"
                           z3="7.12505"
                           zFract="0.86108249"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7;s10;s12;s1;s8s10s14;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s5s34s36;s7s11s40;s30;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.509">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22544"
                           xFract="0.02550447"
                           y3="8.70679"
                           yFract="0.9850164"
                           z3="0.06895"
                           zFract="0.0083328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24319"
                           xFract="0.14064455"
                           y3="1.64368"
                           yFract="0.18595278"
                           z3="1.42464"
                           zFract="0.17217178"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71756"
                           xFract="0.98623484"
                           y3="0.03425"
                           yFract="0.00387477"
                           z3="2.8947"
                           zFract="0.3498327"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20304"
                           xFract="0.1361023"
                           y3="1.35468"
                           yFract="0.15325763"
                           z3="4.40924"
                           zFract="0.53286915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54751"
                           xFract="0.96699674"
                           y3="8.63624"
                           yFract="0.97703494"
                           z3="5.43842"
                           zFract="0.65724847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62661"
                           xFract="0.18402161"
                           y3="1.28571"
                           yFract="0.14545492"
                           z3="6.86785"
                           zFract="0.82999914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73975"
                           xFract="0.98874523"
                           y3="3.02544"
                           yFract="0.34227402"
                           z3="7.95798"
                           zFract="0.96174444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31178"
                           xFract="0.14840427"
                           y3="4.35059"
                           yFract="0.49219087"
                           z3="1.40711"
                           zFract="0.17005323"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75141"
                           xFract="0.99006435"
                           y3="2.90954"
                           yFract="0.32916203"
                           z3="2.88022"
                           zFract="0.34808275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.38777"
                           xFract="0.15700117"
                           y3="4.10904"
                           yFract="0.46486384"
                           z3="4.36707"
                           zFract="0.52777279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70566"
                           xFract="0.98488857"
                           y3="2.97772"
                           yFract="0.33687536"
                           z3="5.59575"
                           zFract="0.67626225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54784"
                           xFract="0.17511021"
                           y3="4.2331"
                           yFract="0.47889899"
                           z3="6.70209"
                           zFract="0.80996657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18903"
                           xFract="0.02138534"
                           y3="5.83616"
                           yFract="0.66025634"
                           z3="8.13554"
                           zFract="0.98320307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70821"
                           xFract="0.19325318"
                           y3="7.22109"
                           yFract="0.81693622"
                           z3="1.40485"
                           zFract="0.1697801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1543"
                           xFract="0.01745626"
                           y3="5.65649"
                           yFract="0.63992992"
                           z3="2.95163"
                           zFract="0.35671285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54883"
                           xFract="0.17522221"
                           y3="7.46036"
                           yFract="0.84400531"
                           z3="4.10915"
                           zFract="0.49660242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10965"
                           xFract="0.01240492"
                           y3="6.07273"
                           yFract="0.68701998"
                           z3="5.52913"
                           zFract="0.66821103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73227"
                           xFract="0.19597514"
                           y3="7.46897"
                           yFract="0.84497938"
                           z3="6.74625"
                           zFract="0.81530343"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1973"
                           xFract="0.36171688"
                           y3="0.38478"
                           yFract="0.04353092"
                           z3="0.38628"
                           zFract="0.04668303"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7652"
                           xFract="0.53909652"
                           y3="1.8752"
                           yFract="0.21214509"
                           z3="1.24287"
                           zFract="0.15020436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94066"
                           xFract="0.33268269"
                           y3="0.21449"
                           yFract="0.02426568"
                           z3="2.65355"
                           zFract="0.32068904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51116"
                           xFract="0.51035647"
                           y3="1.63747"
                           yFract="0.18525023"
                           z3="4.01914"
                           zFract="0.48572446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16154"
                           xFract="0.35767128"
                           y3="0.10332"
                           yFract="0.0116888"
                           z3="5.19275"
                           zFract="0.62755855"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30689"
                           xFract="0.487247"
                           y3="1.3434"
                           yFract="0.1519815"
                           z3="6.80641"
                           zFract="0.82257394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78714"
                           xFract="0.31531467"
                           y3="2.95267"
                           yFract="0.33404141"
                           z3="8.20227"
                           zFract="0.99126758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12624"
                           xFract="0.46680971"
                           y3="4.38194"
                           yFract="0.49573755"
                           z3="1.43945"
                           zFract="0.17396161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85097"
                           xFract="0.32253589"
                           y3="2.82259"
                           yFract="0.3193252"
                           z3="2.72518"
                           zFract="0.32934573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7551"
                           xFract="0.53795388"
                           y3="4.40943"
                           yFract="0.49884755"
                           z3="4.21905"
                           zFract="0.50988415"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0330"
                           xFract="0.3431293"
                           y3="2.8897"
                           yFract="0.32691749"
                           z3="5.45374"
                           zFract="0.65909994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44306"
                           xFract="0.50265218"
                           y3="4.52616"
                           yFract="0.51205345"
                           z3="6.89965"
                           zFract="0.83384226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81304"
                           xFract="0.31824479"
                           y3="5.76497"
                           yFract="0.65220248"
                           z3="8.14819"
                           zFract="0.98473185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22824"
                           xFract="0.47834917"
                           y3="7.42191"
                           yFract="0.83965538"
                           z3="1.50702"
                           zFract="0.18212764"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78571"
                           xFract="0.31515289"
                           y3="5.83169"
                           yFract="0.65975064"
                           z3="2.90475"
                           zFract="0.35104727"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47445"
                           xFract="0.50620339"
                           y3="7.25751"
                           yFract="0.82105649"
                           z3="3.96702"
                           zFract="0.47942561"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.17826"
                           xFract="0.35956285"
                           y3="5.80517"
                           yFract="0.65675038"
                           z3="5.55813"
                           zFract="0.67171576"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17347"
                           xFract="0.47215293"
                           y3="7.4379"
                           yFract="0.84146436"
                           z3="7.05385"
                           zFract="0.85247776"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75365"
                           xFract="0.65092182"
                           y3="0.00427"
                           yFract="0.00048307"
                           z3="0.02187"
                           zFract="0.00264305"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37599"
                           xFract="0.83446036"
                           y3="1.35344"
                           yFract="0.15311735"
                           z3="1.33046"
                           zFract="0.16078986"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76037"
                           xFract="0.65168207"
                           y3="0.10492"
                           yFract="0.01186981"
                           z3="2.47521"
                           zFract="0.29913614"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23345"
                           xFract="0.81833453"
                           y3="1.51261"
                           yFract="0.17112457"
                           z3="4.30614"
                           zFract="0.52040922"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86191"
                           xFract="0.66316949"
                           y3="8.71234"
                           yFract="0.98564429"
                           z3="5.43124"
                           zFract="0.65638075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32918"
                           xFract="0.82916466"
                           y3="1.34437"
                           yFract="0.15209124"
                           z3="6.84473"
                           zFract="0.82720502"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06215"
                           xFract="0.68582304"
                           y3="3.33803"
                           yFract="0.37763795"
                           z3="8.13155"
                           zFract="0.98272086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6904"
                           xFract="0.87003019"
                           y3="4.43181"
                           yFract="0.50137945"
                           z3="1.26252"
                           zFract="0.15257912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06253"
                           xFract="0.68586603"
                           y3="3.1234"
                           yFract="0.35335643"
                           z3="2.6727"
                           zFract="0.32300337"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51992"
                           xFract="0.85074345"
                           y3="4.41013"
                           yFract="0.49892675"
                           z3="4.32243"
                           zFract="0.52237792"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89142"
                           xFract="0.66650802"
                           y3="2.83647"
                           yFract="0.32089547"
                           z3="5.72034"
                           zFract="0.6913193"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39023"
                           xFract="0.83607136"
                           y3="4.81381"
                           yFract="0.54459586"
                           z3="6.82493"
                           zFract="0.82481213"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.68812"
                           xFract="0.64350829"
                           y3="5.88462"
                           yFract="0.66573872"
                           z3="0.3538"
                           zFract="0.04275773"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43236"
                           xFract="0.84083761"
                           y3="7.3135"
                           yFract="0.82739075"
                           z3="1.30868"
                           zFract="0.15815769"/>
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                           id="a51"
                           x3="5.88861"
                           xFract="0.66619012"
                           y3="5.68789"
                           yFract="0.64348227"
                           z3="2.65567"
                           zFract="0.32094525"/>
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                           id="a52"
                           x3="7.22969"
                           xFract="0.81790915"
                           y3="7.02142"
                           yFract="0.79434716"
                           z3="3.96532"
                           zFract="0.47922016"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73854"
                           xFract="0.6492124"
                           y3="6.08923"
                           yFract="0.68888666"
                           z3="5.52882"
                           zFract="0.66817357"/>
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                           id="a54"
                           x3="7.18914"
                           xFract="0.81332165"
                           y3="7.37533"
                           yFract="0.8343857"
                           z3="7.1232"
                           zFract="0.86085891"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s6s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s5s34s36;s7s11s40;s30s42;s9;s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s5s41s46s50s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.510">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.23257"
                           xFract="0.0263111"
                           y3="8.6901"
                           yFract="0.98312823"
                           z3="0.06896"
                           zFract="0.00833401"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24914"
                           xFract="0.14131768"
                           y3="1.63879"
                           yFract="0.18539956"
                           z3="1.42614"
                           zFract="0.17235306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72692"
                           xFract="0.98729375"
                           y3="0.03395"
                           yFract="0.00384083"
                           z3="2.89228"
                           zFract="0.34954024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19651"
                           xFract="0.13536355"
                           y3="1.36029"
                           yFract="0.1538923"
                           z3="4.41877"
                           zFract="0.53402088"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55802"
                           xFract="0.96818576"
                           y3="8.64572"
                           yFract="0.97810743"
                           z3="5.43853"
                           zFract="0.65726176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62601"
                           xFract="0.18395373"
                           y3="1.29662"
                           yFract="0.14668919"
                           z3="6.86082"
                           zFract="0.82914954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73684"
                           xFract="0.98841602"
                           y3="3.03372"
                           yFract="0.34321075"
                           z3="7.9576"
                           zFract="0.96169851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30336"
                           xFract="0.1474517"
                           y3="4.35837"
                           yFract="0.49307103"
                           z3="1.4243"
                           zFract="0.17213069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74297"
                           xFract="0.98910952"
                           y3="2.9050"
                           yFract="0.32864841"
                           z3="2.90234"
                           zFract="0.35075601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.37791"
                           xFract="0.15588569"
                           y3="4.11887"
                           yFract="0.46597592"
                           z3="4.37611"
                           zFract="0.5288653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6890"
                           xFract="0.98300379"
                           y3="2.97717"
                           yFract="0.33681314"
                           z3="5.59158"
                           zFract="0.67575829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55233"
                           xFract="0.17561817"
                           y3="4.22294"
                           yFract="0.47774957"
                           z3="6.69921"
                           zFract="0.80961851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19425"
                           xFract="0.02197589"
                           y3="5.84999"
                           yFract="0.66182096"
                           z3="8.13077"
                           zFract="0.9826266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.71797"
                           xFract="0.19435735"
                           y3="7.22729"
                           yFract="0.81763764"
                           z3="1.39825"
                           zFract="0.16898248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15257"
                           xFract="0.01726055"
                           y3="5.66299"
                           yFract="0.64066528"
                           z3="2.95217"
                           zFract="0.35677811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55992"
                           xFract="0.17647684"
                           y3="7.45913"
                           yFract="0.84386616"
                           z3="4.10671"
                           zFract="0.49630754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1050"
                           xFract="0.01187886"
                           y3="6.06807"
                           yFract="0.68649278"
                           z3="5.52863"
                           zFract="0.6681506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71058"
                           xFract="0.1935213"
                           y3="7.47438"
                           yFract="0.84559142"
                           z3="6.74387"
                           zFract="0.8150158"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21001"
                           xFract="0.36315479"
                           y3="0.3631"
                           yFract="0.04107822"
                           z3="0.38213"
                           zFract="0.04618149"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.77122"
                           xFract="0.53977757"
                           y3="1.89306"
                           yFract="0.21416563"
                           z3="1.2408"
                           zFract="0.1499542"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92993"
                           xFract="0.33146879"
                           y3="0.2121"
                           yFract="0.02399529"
                           z3="2.64533"
                           zFract="0.31969563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50753"
                           xFract="0.5099458"
                           y3="1.62906"
                           yFract="0.18429879"
                           z3="3.99717"
                           zFract="0.48306932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16527"
                           xFract="0.35809327"
                           y3="0.09994"
                           yFract="0.01130641"
                           z3="5.20558"
                           zFract="0.6291091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31222"
                           xFract="0.48784999"
                           y3="1.35505"
                           yFract="0.15329949"
                           z3="6.80274"
                           zFract="0.82213041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79062"
                           xFract="0.31570837"
                           y3="2.94728"
                           yFract="0.33343163"
                           z3="8.20384"
                           zFract="0.99145731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13176"
                           xFract="0.4674342"
                           y3="4.3881"
                           yFract="0.49643445"
                           z3="1.43875"
                           zFract="0.17387702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82851"
                           xFract="0.31999494"
                           y3="2.8306"
                           yFract="0.32023139"
                           z3="2.7232"
                           zFract="0.32910644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75029"
                           xFract="0.53740972"
                           y3="4.39983"
                           yFract="0.49776149"
                           z3="4.21403"
                           zFract="0.50927747"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05266"
                           xFract="0.34535347"
                           y3="2.88187"
                           yFract="0.32603166"
                           z3="5.44371"
                           zFract="0.65788778"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43653"
                           xFract="0.50191343"
                           y3="4.54217"
                           yFract="0.51386469"
                           z3="6.90048"
                           zFract="0.83394256"/>
                     <atom elementType="Cu"
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                           xFract="0.31725828"
                           y3="5.76109"
                           yFract="0.65176353"
                           z3="8.15372"
                           zFract="0.98540017"/>
                     <atom elementType="Cu"
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                           xFract="0.47846117"
                           y3="7.42487"
                           yFract="0.83999025"
                           z3="1.50695"
                           zFract="0.18211918"/>
                     <atom elementType="Cu"
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                           xFract="0.31535653"
                           y3="5.82845"
                           yFract="0.6593841"
                           z3="2.91226"
                           zFract="0.35195487"/>
                     <atom elementType="Cu"
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                           xFract="0.50587871"
                           y3="7.25499"
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                           z3="3.96163"
                           zFract="0.47877421"/>
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                           xFract="0.35941465"
                           y3="5.80601"
                           yFract="0.65684542"
                           z3="5.55713"
                           zFract="0.67159491"/>
                     <atom elementType="Cu"
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                           xFract="0.47263035"
                           y3="7.43907"
                           yFract="0.84159673"
                           z3="7.04452"
                           zFract="0.85135021"/>
                     <atom elementType="Cu"
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                           xFract="0.6502815"
                           y3="0.00544"
                           yFract="0.00061544"
                           z3="0.02531"
                           zFract="0.00305879"/>
                     <atom elementType="Cu"
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                           xFract="0.83478392"
                           y3="1.36906"
                           yFract="0.15488447"
                           z3="1.33259"
                           zFract="0.16104728"/>
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                           xFract="0.65203052"
                           y3="0.09537"
                           yFract="0.0107894"
                           z3="2.46236"
                           zFract="0.29758318"/>
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                           xFract="0.81950432"
                           y3="1.49672"
                           yFract="0.1693269"
                           z3="4.30386"
                           zFract="0.52013368"/>
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                           xFract="0.66293078"
                           y3="8.71539"
                           yFract="0.98598934"
                           z3="5.43388"
                           zFract="0.6566998"/>
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                           xFract="0.8306546"
                           y3="1.35329"
                           yFract="0.15310038"
                           z3="6.86058"
                           zFract="0.82912054"/>
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                           xFract="0.68534676"
                           y3="3.32807"
                           yFract="0.37651115"
                           z3="8.14363"
                           zFract="0.98418077"/>
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                           y3="4.42582"
                           yFract="0.50070179"
                           z3="1.25747"
                           zFract="0.15196881"/>
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                           xFract="0.68601197"
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                           yFract="0.35376936"
                           z3="2.67126"
                           zFract="0.32282934"/>
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                           xFract="0.8514641"
                           y3="4.39008"
                           yFract="0.49665845"
                           z3="4.32111"
                           zFract="0.52221839"/>
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                           xFract="0.66919038"
                           y3="2.83664"
                           yFract="0.3209147"
                           z3="5.70278"
                           zFract="0.68919713"/>
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                           xFract="0.83626595"
                           y3="4.81674"
                           yFract="0.54492734"
                           z3="6.8272"
                           zFract="0.82508647"/>
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                           yFract="0.66504183"
                           z3="0.36563"
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                           xFract="0.84060682"
                           y3="7.30929"
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                           z3="1.3013"
                           zFract="0.15726579"/>
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                           xFract="0.66538235"
                           y3="5.69396"
                           yFract="0.64416898"
                           z3="2.65968"
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                           xFract="0.81739667"
                           y3="7.03175"
                           yFract="0.79551581"
                           z3="3.98121"
                           zFract="0.48114051"/>
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                           xFract="0.64828924"
                           y3="6.0938"
                           yFract="0.68940367"
                           z3="5.52786"
                           zFract="0.66805755"/>
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                           xFract="0.81310444"
                           y3="7.35353"
                           yFract="0.83191942"
                           z3="7.12076"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.511">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="0.23911"
                           xFract="0.02705099"
                           y3="8.67364"
                           yFract="0.98126608"
                           z3="0.06866"
                           zFract="0.00829776"/>
                     <atom elementType="Cu"
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                           x3="1.25482"
                           xFract="0.14196027"
                           y3="1.63328"
                           yFract="0.1847762"
                           z3="1.42677"
                           zFract="0.1724292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7362"
                           xFract="0.98834362"
                           y3="0.03295"
                           yFract="0.0037277"
                           z3="2.8891"
                           zFract="0.34915592"/>
                     <atom elementType="Cu"
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                           x3="1.19118"
                           xFract="0.13476055"
                           y3="1.36639"
                           yFract="0.15458241"
                           z3="4.42725"
                           zFract="0.53504571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56884"
                           xFract="0.96940985"
                           y3="8.65423"
                           yFract="0.97907019"
                           z3="5.4394"
                           zFract="0.65736691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62479"
                           xFract="0.18381571"
                           y3="1.30739"
                           yFract="0.14790762"
                           z3="6.85382"
                           zFract="0.82830357"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73438"
                           xFract="0.98813772"
                           y3="3.04096"
                           yFract="0.34402983"
                           z3="7.95836"
                           zFract="0.96179036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29632"
                           xFract="0.14665525"
                           y3="4.36542"
                           yFract="0.49386861"
                           z3="1.44083"
                           zFract="0.17412839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73422"
                           xFract="0.98811961"
                           y3="2.90003"
                           yFract="0.32808614"
                           z3="2.92409"
                           zFract="0.35338456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36924"
                           xFract="0.15490483"
                           y3="4.13027"
                           yFract="0.46726563"
                           z3="4.38318"
                           zFract="0.52971973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67204"
                           xFract="0.98108507"
                           y3="2.97478"
                           yFract="0.33654276"
                           z3="5.58871"
                           zFract="0.67541144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55653"
                           xFract="0.17609332"
                           y3="4.21434"
                           yFract="0.47677663"
                           z3="6.69708"
                           zFract="0.8093611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20013"
                           xFract="0.0226411"
                           y3="5.86513"
                           yFract="0.66353378"
                           z3="8.12609"
                           zFract="0.98206101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72633"
                           xFract="0.19530313"
                           y3="7.23446"
                           yFract="0.81844879"
                           z3="1.39165"
                           zFract="0.16818485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15076"
                           xFract="0.01705578"
                           y3="5.67114"
                           yFract="0.6415873"
                           z3="2.9524"
                           zFract="0.35680591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57078"
                           xFract="0.17770545"
                           y3="7.45824"
                           yFract="0.84376547"
                           z3="4.10446"
                           zFract="0.49603562"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1007"
                           xFract="0.01139239"
                           y3="6.06354"
                           yFract="0.68598029"
                           z3="5.52807"
                           zFract="0.66808293"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68865"
                           xFract="0.19104032"
                           y3="7.48038"
                           yFract="0.84627021"
                           z3="6.74167"
                           zFract="0.81474993"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22095"
                           xFract="0.36439246"
                           y3="0.34118"
                           yFract="0.03859837"
                           z3="0.37617"
                           zFract="0.04546121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.77597"
                           xFract="0.54031495"
                           y3="1.91087"
                           yFract="0.21618051"
                           z3="1.23865"
                           zFract="0.14969436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91881"
                           xFract="0.33021076"
                           y3="0.21016"
                           yFract="0.02377582"
                           z3="2.6391"
                           zFract="0.31894271"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50504"
                           xFract="0.5096641"
                           y3="1.62068"
                           yFract="0.18335074"
                           z3="3.97498"
                           zFract="0.4803876"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16842"
                           xFract="0.35844963"
                           y3="0.09579"
                           yFract="0.01083691"
                           z3="5.21864"
                           zFract="0.63068743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3185"
                           xFract="0.48856046"
                           y3="1.36731"
                           yFract="0.15468649"
                           z3="6.79973"
                           zFract="0.82176664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79502"
                           xFract="0.31620615"
                           y3="2.94155"
                           yFract="0.33278338"
                           z3="8.20603"
                           zFract="0.99172198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13765"
                           xFract="0.46810054"
                           y3="4.39394"
                           yFract="0.49709514"
                           z3="1.43802"
                           zFract="0.17378879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8062"
                           xFract="0.31747097"
                           y3="2.83887"
                           yFract="0.32116699"
                           z3="2.72202"
                           zFract="0.32896383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74374"
                           xFract="0.53666871"
                           y3="4.38935"
                           yFract="0.49657586"
                           z3="4.20909"
                           zFract="0.50868046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07288"
                           xFract="0.347641"
                           y3="2.87385"
                           yFract="0.32512434"
                           z3="5.43372"
                           zFract="0.65668046"/>
                     <atom elementType="Cu"
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                           xFract="0.50125048"
                           y3="4.5566"
                           yFract="0.51549719"
                           z3="6.90199"
                           zFract="0.83412505"/>
                     <atom elementType="Cu"
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                           yFract="0.65130534"
                           z3="8.15975"
                           zFract="0.98612891"/>
                     <atom elementType="Cu"
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                           xFract="0.4785924"
                           y3="7.42599"
                           yFract="0.84011696"
                           z3="1.50641"
                           zFract="0.18205392"/>
                     <atom elementType="Cu"
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                           xFract="0.31563597"
                           y3="5.8237"
                           yFract="0.65884672"
                           z3="2.92021"
                           zFract="0.35291565"/>
                     <atom elementType="Cu"
                           id="a34"
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                           y3="7.25332"
                           yFract="0.82058246"
                           z3="3.95579"
                           zFract="0.47806843"/>
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                           y3="5.80756"
                           yFract="0.65702077"
                           z3="5.55444"
                           zFract="0.67126982"/>
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                           xFract="0.47319827"
                           y3="7.44063"
                           yFract="0.84177321"
                           z3="7.03525"
                           zFract="0.8502299"/>
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                           z3="0.02854"
                           zFract="0.00344914"/>
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                           xFract="0.83518893"
                           y3="1.38563"
                           yFract="0.15675907"
                           z3="1.33386"
                           zFract="0.16120076"/>
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                           xFract="0.65245024"
                           y3="0.08516"
                           yFract="0.00963432"
                           z3="2.45157"
                           zFract="0.29627918"/>
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                           xFract="0.82065939"
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                           yFract="0.16751"
                           z3="4.30006"
                           zFract="0.51967444"/>
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                           yFract="0.98630837"
                           z3="5.43671"
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                           yFract="0.15401901"
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                           z3="8.15607"
                           zFract="0.98568417"/>
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                           y3="4.42063"
                           yFract="0.50011463"
                           z3="1.25322"
                           zFract="0.15145519"/>
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                           xFract="0.68627331"
                           y3="3.13084"
                           yFract="0.35419813"
                           z3="2.67016"
                           zFract="0.3226964"/>
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                           x3="7.53029"
                           xFract="0.85191663"
                           y3="4.3715"
                           yFract="0.49455646"
                           z3="4.31923"
                           zFract="0.52199119"/>
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                           xFract="0.67182296"
                           y3="2.83801"
                           yFract="0.32106969"
                           z3="5.68516"
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                           z3="6.82936"
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                           yFract="0.66435285"
                           z3="0.37519"
                           zFract="0.04534277"/>
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                           y3="7.3050"
                           yFract="0.82642912"
                           z3="1.29487"
                           zFract="0.15648871"/>
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                           x3="5.87473"
                           xFract="0.66461985"
                           y3="5.70003"
                           yFract="0.64485569"
                           z3="2.66348"
                           zFract="0.32188911"/>
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                           xFract="0.81697468"
                           y3="7.04373"
                           yFract="0.79687113"
                           z3="3.99698"
                           zFract="0.48304636"/>
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                           yFract="0.68989127"
                           z3="5.52813"
                           zFract="0.66809018"/>
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                           y3="7.33157"
                           yFract="0.82943504"
                           z3="7.11775"
                           zFract="0.86020026"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.512">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.24498"
                           xFract="0.02771507"
                           y3="8.65753"
                           yFract="0.97944352"
                           z3="0.06809"
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                     <atom elementType="Cu"
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                           xFract="0.14255761"
                           y3="1.62717"
                           yFract="0.18408497"
                           z3="1.4265"
                           zFract="0.17239657"/>
                     <atom elementType="Cu"
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                           x3="8.7454"
                           xFract="0.98938443"
                           y3="0.03121"
                           yFract="0.00353085"
                           z3="2.88514"
                           zFract="0.34867735"/>
                     <atom elementType="Cu"
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                           y3="1.37296"
                           yFract="0.15532569"
                           z3="4.43462"
                           zFract="0.5359364"/>
                     <atom elementType="Cu"
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                           x3="8.57989"
                           xFract="0.97065996"
                           y3="8.66167"
                           yFract="0.97991189"
                           z3="5.44111"
                           zFract="0.65757356"/>
                     <atom elementType="Cu"
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                           xFract="0.18360642"
                           y3="1.31799"
                           yFract="0.14910682"
                           z3="6.84695"
                           zFract="0.82747331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73248"
                           xFract="0.98792276"
                           y3="3.04716"
                           yFract="0.34473125"
                           z3="7.96024"
                           zFract="0.96201756"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29063"
                           xFract="0.14601153"
                           y3="4.37166"
                           yFract="0.49457456"
                           z3="1.45657"
                           zFract="0.17603061"/>
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                           x3="8.72532"
                           xFract="0.98711274"
                           y3="2.89458"
                           yFract="0.32746957"
                           z3="2.94515"
                           zFract="0.35592972"/>
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                           x3="1.36184"
                           xFract="0.15406766"
                           y3="4.14309"
                           yFract="0.46871598"
                           z3="4.38835"
                           zFract="0.53034453"/>
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                           x3="8.65505"
                           xFract="0.97916296"
                           y3="2.97053"
                           yFract="0.33606194"
                           z3="5.58733"
                           zFract="0.67524467"/>
                     <atom elementType="Cu"
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                           xFract="0.17654019"
                           y3="4.20723"
                           yFract="0.47597227"
                           z3="6.69568"
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                           y3="5.88142"
                           yFract="0.6653767"
                           z3="8.12155"
                           zFract="0.98151233"/>
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                           y3="7.24249"
                           yFract="0.81935724"
                           z3="1.38516"
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                           xFract="0.01682499"
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                           yFract="0.64270392"
                           z3="2.95238"
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                           y3="7.48687"
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                           z3="6.73963"
                           zFract="0.81450339"/>
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                           xFract="0.36543214"
                           y3="0.3193"
                           yFract="0.03612304"
                           z3="0.36835"
                           zFract="0.04451614"/>
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                           xFract="0.54068376"
                           y3="1.92828"
                           yFract="0.21815014"
                           z3="1.23649"
                           zFract="0.14943332"/>
                     <atom elementType="Cu"
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                           xFract="0.328912"
                           y3="0.20872"
                           yFract="0.02361291"
                           z3="2.63489"
                           zFract="0.31843392"/>
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                           xFract="0.50950911"
                           y3="1.61233"
                           yFract="0.18240609"
                           z3="3.9526"
                           zFract="0.47768291"/>
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                           xFract="0.35874151"
                           y3="0.09095"
                           yFract="0.01028935"
                           z3="5.23181"
                           zFract="0.63227907"/>
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                           yFract="0.15613684"
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                           y3="2.93556"
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                           zFract="0.9920652"/>
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                           yFract="0.49771058"
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                           zFract="0.1737054"/>
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                           xFract="0.3149798"
                           y3="2.84739"
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                           z3="2.72169"
                           zFract="0.32892395"/>
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                           y3="4.37811"
                           yFract="0.49530426"
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                           zFract="0.50809915"/>
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                           z3="5.42373"
                           zFract="0.65547314"/>
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                           y3="4.56927"
                           yFract="0.51693057"
                           z3="6.90425"
                           zFract="0.83439818"/>
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                           xFract="0.31531015"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s34s36;s7s11s40;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s22s24s28s30s40s42s43s46;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.513">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.2501"
                           xFract="0.02829431"
                           y3="8.64194"
                           yFract="0.9776798"
                           z3="0.06728"
                           zFract="0.00813098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26486"
                           xFract="0.14309612"
                           y3="1.62053"
                           yFract="0.18333377"
                           z3="1.42527"
                           zFract="0.17224792"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75451"
                           xFract="0.99041506"
                           y3="0.02872"
                           yFract="0.00324915"
                           z3="2.88037"
                           zFract="0.34810088"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.18458"
                           xFract="0.13401388"
                           y3="1.37999"
                           yFract="0.156121"
                           z3="4.44082"
                           zFract="0.53668568"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5911"
                           xFract="0.97192817"
                           y3="8.66797"
                           yFract="0.98062462"
                           z3="5.44375"
                           zFract="0.65789262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62048"
                           xFract="0.18332811"
                           y3="1.32841"
                           yFract="0.15028566"
                           z3="6.84032"
                           zFract="0.82667206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73124"
                           xFract="0.98778248"
                           y3="3.05238"
                           yFract="0.3453218"
                           z3="7.96324"
                           zFract="0.96238012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28625"
                           xFract="0.14551601"
                           y3="4.37705"
                           yFract="0.49518434"
                           z3="1.47137"
                           zFract="0.17781923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71651"
                           xFract="0.98611605"
                           y3="2.8886"
                           yFract="0.32679304"
                           z3="2.96524"
                           zFract="0.35835766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35574"
                           xFract="0.15337755"
                           y3="4.15721"
                           yFract="0.4703134"
                           z3="4.39169"
                           zFract="0.53074818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63829"
                           xFract="0.97726686"
                           y3="2.96442"
                           yFract="0.33537071"
                           z3="5.5876"
                           zFract="0.6752773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56419"
                           xFract="0.17695991"
                           y3="4.20147"
                           yFract="0.47532063"
                           z3="6.69501"
                           zFract="0.80911093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21362"
                           xFract="0.02416725"
                           y3="5.89863"
                           yFract="0.6673237"
                           z3="8.11723"
                           zFract="0.98099025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73888"
                           xFract="0.19672294"
                           y3="7.25126"
                           yFract="0.82034941"
                           z3="1.37892"
                           zFract="0.16664639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14633"
                           xFract="0.0165546"
                           y3="5.69261"
                           yFract="0.64401625"
                           z3="2.95217"
                           zFract="0.35677811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5915"
                           xFract="0.18004955"
                           y3="7.45751"
                           yFract="0.84368288"
                           z3="4.10072"
                           zFract="0.49558363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09319"
                           xFract="0.01054277"
                           y3="6.05501"
                           yFract="0.68501528"
                           z3="5.5265"
                           zFract="0.66789319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64504"
                           xFract="0.18610663"
                           y3="7.49378"
                           yFract="0.84778618"
                           z3="6.73771"
                           zFract="0.81427135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23757"
                           xFract="0.36627271"
                           y3="0.29773"
                           yFract="0.03368278"
                           z3="0.35863"
                           zFract="0.04334145"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7808"
                           xFract="0.54086138"
                           y3="1.94495"
                           yFract="0.22003605"
                           z3="1.2344"
                           zFract="0.14918074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89557"
                           xFract="0.32758157"
                           y3="0.2078"
                           yFract="0.02350883"
                           z3="2.63269"
                           zFract="0.31816805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5034"
                           xFract="0.50947857"
                           y3="1.60399"
                           yFract="0.18146257"
                           z3="3.93008"
                           zFract="0.47496131"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1730"
                           xFract="0.35896778"
                           y3="0.08551"
                           yFract="0.00967392"
                           z3="5.2450"
                           zFract="0.63387311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33415"
                           xFract="0.49033098"
                           y3="1.39347"
                           yFract="0.15764602"
                           z3="6.79603"
                           zFract="0.82131949"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80645"
                           xFract="0.31749925"
                           y3="2.92937"
                           yFract="0.33140543"
                           z3="8.21238"
                           zFract="0.9924894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14997"
                           xFract="0.46949433"
                           y3="4.40429"
                           yFract="0.49826605"
                           z3="1.43676"
                           zFract="0.17363652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7626"
                           xFract="0.31253841"
                           y3="2.85615"
                           yFract="0.32312191"
                           z3="2.72223"
                           zFract="0.32898921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.72567"
                           xFract="0.53462441"
                           y3="4.36622"
                           yFract="0.49395912"
                           z3="4.19963"
                           zFract="0.50753719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11411"
                           xFract="0.35230543"
                           y3="2.8579"
                           yFract="0.32331989"
                           z3="5.41372"
                           zFract="0.65426341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42151"
                           xFract="0.50021419"
                           y3="4.58005"
                           yFract="0.51815013"
                           z3="6.90726"
                           zFract="0.83476195"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77864"
                           xFract="0.31435305"
                           y3="5.74874"
                           yFract="0.65036635"
                           z3="8.17286"
                           zFract="0.98771329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23318"
                           xFract="0.47890804"
                           y3="7.42224"
                           yFract="0.83969272"
                           z3="1.50418"
                           zFract="0.18178442"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79672"
                           xFract="0.31639848"
                           y3="5.80976"
                           yFract="0.65726966"
                           z3="2.93695"
                           zFract="0.35493873"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46011"
                           xFract="0.50458108"
                           y3="7.25289"
                           yFract="0.82053382"
                           z3="3.94307"
                           zFract="0.47653118"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.16126"
                           xFract="0.35763961"
                           y3="5.81295"
                           yFract="0.65763055"
                           z3="5.5440"
                           zFract="0.67000811"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.19469"
                           xFract="0.47455359"
                           y3="7.44452"
                           yFract="0.8422133"
                           z3="7.01712"
                           zFract="0.84803884"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73324"
                           xFract="0.6486128"
                           y3="0.00832"
                           yFract="0.00094126"
                           z3="0.03396"
                           zFract="0.00410416"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39171"
                           xFract="0.8362388"
                           y3="1.42113"
                           yFract="0.16077525"
                           z3="1.33391"
                           zFract="0.1612068"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77668"
                           xFract="0.65352725"
                           y3="0.06321"
                           yFract="0.00715107"
                           z3="2.43619"
                           zFract="0.29442047"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27356"
                           xFract="0.82287225"
                           y3="1.44782"
                           yFract="0.16379475"
                           z3="4.28794"
                           zFract="0.5182097"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85152"
                           xFract="0.66199405"
                           y3="8.72332"
                           yFract="0.98688648"
                           z3="5.44311"
                           zFract="0.65781527"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38126"
                           xFract="0.83505657"
                           y3="1.37479"
                           yFract="0.15553272"
                           z3="6.9146"
                           zFract="0.83564901"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0464"
                           xFract="0.68404121"
                           y3="3.29304"
                           yFract="0.37254814"
                           z3="8.18077"
                           zFract="0.98866924"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66711"
                           xFract="0.86739535"
                           y3="4.41304"
                           yFract="0.49925596"
                           z3="1.24736"
                           zFract="0.15074699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.07386"
                           xFract="0.68714782"
                           y3="3.13881"
                           yFract="0.35509979"
                           z3="2.66927"
                           zFract="0.32258884"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53062"
                           xFract="0.85195396"
                           y3="4.34039"
                           yFract="0.49103692"
                           z3="4.31338"
                           zFract="0.5212842"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.98309"
                           xFract="0.67687883"
                           y3="2.84417"
                           yFract="0.32176659"
                           z3="5.65024"
                           zFract="0.68284752"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39065"
                           xFract="0.83611888"
                           y3="4.82148"
                           yFract="0.54546359"
                           z3="6.83356"
                           zFract="0.82585509"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.66337"
                           xFract="0.64070827"
                           y3="5.86063"
                           yFract="0.66302468"
                           z3="0.3871"
                           zFract="0.04678213"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42587"
                           xFract="0.84010339"
                           y3="7.29626"
                           yFract="0.82544035"
                           z3="1.28503"
                           zFract="0.15529952"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86292"
                           xFract="0.66328376"
                           y3="5.71225"
                           yFract="0.64623816"
                           z3="2.67099"
                           zFract="0.32279671"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21632"
                           xFract="0.81639658"
                           y3="7.07227"
                           yFract="0.80009992"
                           z3="4.02772"
                           zFract="0.48676138"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.71003"
                           xFract="0.64598701"
                           y3="6.10552"
                           yFract="0.69072958"
                           z3="5.53205"
                           zFract="0.66856392"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1849"
                           xFract="0.81284197"
                           y3="7.28801"
                           yFract="0.82450701"
                           z3="7.11007"
                           zFract="0.85927211"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s34s36;s7s11s40;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s30s40s42s43s46;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.514">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25438"
                           xFract="0.02877851"
                           y3="8.62701"
                           yFract="0.97599073"
                           z3="0.06626"
                           zFract="0.00800771"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26898"
                           xFract="0.14356222"
                           y3="1.61339"
                           yFract="0.18252601"
                           z3="1.42307"
                           zFract="0.17198204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76356"
                           xFract="0.99143891"
                           y3="0.02547"
                           yFract="0.00288147"
                           z3="2.87478"
                           zFract="0.34742531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.18351"
                           xFract="0.13389283"
                           y3="1.38746"
                           yFract="0.1569661"
                           z3="4.44579"
                           zFract="0.53728632"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60241"
                           xFract="0.97320769"
                           y3="8.67306"
                           yFract="0.98120046"
                           z3="5.44739"
                           zFract="0.65833252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61742"
                           xFract="0.18298193"
                           y3="1.33864"
                           yFract="0.151443"
                           z3="6.83402"
                           zFract="0.82591069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73075"
                           xFract="0.98772705"
                           y3="3.05667"
                           yFract="0.34580713"
                           z3="7.96734"
                           zFract="0.96287562"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28308"
                           xFract="0.14515738"
                           y3="4.38158"
                           yFract="0.49569683"
                           z3="1.48513"
                           zFract="0.17948217"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70798"
                           xFract="0.98515103"
                           y3="2.88207"
                           yFract="0.32605429"
                           z3="2.98409"
                           zFract="0.36063573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35095"
                           xFract="0.15283565"
                           y3="4.17245"
                           yFract="0.47203754"
                           z3="4.39332"
                           zFract="0.53094517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62202"
                           xFract="0.97542621"
                           y3="2.95652"
                           yFract="0.33447697"
                           z3="5.58962"
                           zFract="0.67552142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56769"
                           xFract="0.17735588"
                           y3="4.19697"
                           yFract="0.47481153"
                           z3="6.69504"
                           zFract="0.80911456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2211"
                           xFract="0.02501348"
                           y3="5.91659"
                           yFract="0.66935555"
                           z3="8.1132"
                           zFract="0.98050321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74316"
                           xFract="0.19720714"
                           y3="7.26065"
                           yFract="0.82141172"
                           z3="1.37307"
                           zFract="0.1659394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14348"
                           xFract="0.01623218"
                           y3="5.70596"
                           yFract="0.64552656"
                           z3="2.95182"
                           zFract="0.35673581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60125"
                           xFract="0.18115259"
                           y3="7.45766"
                           yFract="0.84369985"
                           z3="4.09932"
                           zFract="0.49541444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09001"
                           xFract="0.01018301"
                           y3="6.05104"
                           yFract="0.68456614"
                           z3="5.5254"
                           zFract="0.66776025"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62382"
                           xFract="0.18370597"
                           y3="7.50102"
                           yFract="0.84860526"
                           z3="6.73587"
                           zFract="0.81404898"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24324"
                           xFract="0.36691417"
                           y3="0.27669"
                           yFract="0.03130249"
                           z3="0.34706"
                           zFract="0.04194318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78052"
                           xFract="0.5408297"
                           y3="1.96052"
                           yFract="0.22179751"
                           z3="1.23253"
                           zFract="0.14895474"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88359"
                           xFract="0.32622625"
                           y3="0.20741"
                           yFract="0.0234647"
                           z3="2.63244"
                           zFract="0.31813783"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50417"
                           xFract="0.50956568"
                           y3="1.59566"
                           yFract="0.18052018"
                           z3="3.90746"
                           zFract="0.47222762"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17445"
                           xFract="0.35913182"
                           y3="0.07958"
                           yFract="0.00900304"
                           z3="5.25813"
                           zFract="0.63545991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34361"
                           xFract="0.49140121"
                           y3="1.40729"
                           yFract="0.15920951"
                           z3="6.79546"
                           zFract="0.8212506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81336"
                           xFract="0.31828099"
                           y3="2.92305"
                           yFract="0.33069044"
                           z3="8.21656"
                           zFract="0.99299456"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15614"
                           xFract="0.47019235"
                           y3="4.40861"
                           yFract="0.49875478"
                           z3="1.43637"
                           zFract="0.17358939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74161"
                           xFract="0.31016377"
                           y3="2.86515"
                           yFract="0.3241401"
                           z3="2.72371"
                           zFract="0.32916807"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71428"
                           xFract="0.53333584"
                           y3="4.35381"
                           yFract="0.49255515"
                           z3="4.19516"
                           zFract="0.50699698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13463"
                           xFract="0.3546269"
                           y3="2.85028"
                           yFract="0.32245782"
                           z3="5.40368"
                           zFract="0.65305004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41833"
                           xFract="0.49985443"
                           y3="4.58886"
                           yFract="0.51914682"
                           z3="6.9110"
                           zFract="0.83521394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77034"
                           xFract="0.31341405"
                           y3="5.74459"
                           yFract="0.64989685"
                           z3="8.17977"
                           zFract="0.98854839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23479"
                           xFract="0.47909018"
                           y3="7.41724"
                           yFract="0.83912706"
                           z3="1.50263"
                           zFract="0.18159709"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80087"
                           xFract="0.31686797"
                           y3="5.80065"
                           yFract="0.65623903"
                           z3="2.9455"
                           zFract="0.35597202"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45537"
                           xFract="0.50404484"
                           y3="7.25425"
                           yFract="0.82068768"
                           z3="3.93636"
                           zFract="0.47572026"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.15209"
                           xFract="0.35660219"
                           y3="5.81677"
                           yFract="0.65806272"
                           z3="5.53637"
                           zFract="0.66908601"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20144"
                           xFract="0.47531723"
                           y3="7.44667"
                           yFract="0.84245653"
                           z3="7.00838"
                           zFract="0.84698259"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72946"
                           xFract="0.64818516"
                           y3="0.00909"
                           yFract="0.00102837"
                           z3="0.03598"
                           zFract="0.00434828"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39731"
                           xFract="0.83687234"
                           y3="1.4398"
                           yFract="0.16288743"
                           z3="1.33276"
                           zFract="0.16106782"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78258"
                           xFract="0.65419473"
                           y3="0.05173"
                           yFract="0.00585232"
                           z3="2.43152"
                           zFract="0.29385608"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28266"
                           xFract="0.82390176"
                           y3="1.43093"
                           yFract="0.16188395"
                           z3="4.27966"
                           zFract="0.51720904"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84819"
                           xFract="0.66161732"
                           y3="8.72568"
                           yFract="0.98715347"
                           z3="5.44675"
                           zFract="0.65825517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39365"
                           xFract="0.83645827"
                           y3="1.37982"
                           yFract="0.15610177"
                           z3="6.93442"
                           zFract="0.83804431"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04312"
                           xFract="0.68367014"
                           y3="3.28033"
                           yFract="0.37111023"
                           z3="8.19239"
                           zFract="0.99007355"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65906"
                           xFract="0.86648463"
                           y3="4.41084"
                           yFract="0.49900707"
                           z3="1.24584"
                           zFract="0.15056329"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.07926"
                           xFract="0.68775873"
                           y3="3.14297"
                           yFract="0.35557042"
                           z3="2.66957"
                           zFract="0.3226251"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52676"
                           xFract="0.85151727"
                           y3="4.32859"
                           yFract="0.48970196"
                           z3="4.30932"
                           zFract="0.52079354"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00428"
                           xFract="0.67927609"
                           y3="2.84881"
                           yFract="0.32229152"
                           z3="5.63318"
                           zFract="0.68078577"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38794"
                           xFract="0.83581229"
                           y3="4.82148"
                           yFract="0.54546359"
                           z3="6.83569"
                           zFract="0.82611251"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65875"
                           xFract="0.6401856"
                           y3="5.85508"
                           yFract="0.6623968"
                           z3="0.3893"
                           zFract="0.04704801"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42494"
                           xFract="0.83999817"
                           y3="7.29179"
                           yFract="0.82493465"
                           z3="1.28167"
                           zFract="0.15489345"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85804"
                           xFract="0.66273167"
                           y3="5.71841"
                           yFract="0.64693505"
                           z3="2.67493"
                           zFract="0.32327287"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21491"
                           xFract="0.81623706"
                           y3="7.08865"
                           yFract="0.80195302"
                           z3="4.04249"
                           zFract="0.48854637"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70451"
                           xFract="0.64536252"
                           y3="6.10839"
                           yFract="0.69105426"
                           z3="5.53544"
                           zFract="0.66897361"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18509"
                           xFract="0.81286347"
                           y3="7.26681"
                           yFract="0.82210861"
                           z3="7.10549"
                           zFract="0.8587186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s20s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s32;s32s33;s12s16s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s34s36;s7s11s40;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s30s40s42s43s46;s7s11s43s46;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.515">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25771"
                           xFract="0.02915524"
                           y3="8.61291"
                           yFract="0.97439557"
                           z3="0.06507"
                           zFract="0.00786389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2724"
                           xFract="0.14394913"
                           y3="1.6058"
                           yFract="0.18166734"
                           z3="1.41986"
                           zFract="0.17159411"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77254"
                           xFract="0.99245483"
                           y3="0.02144"
                           yFract="0.00242555"
                           z3="2.86837"
                           zFract="0.34665064"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.18402"
                           xFract="0.13395053"
                           y3="1.39534"
                           yFract="0.15785758"
                           z3="4.44948"
                           zFract="0.53773227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61373"
                           xFract="0.97448834"
                           y3="8.67692"
                           yFract="0.98163715"
                           z3="5.45207"
                           zFract="0.65889811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61379"
                           xFract="0.18257126"
                           y3="1.34865"
                           yFract="0.15257545"
                           z3="6.82812"
                           zFract="0.82519765"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73111"
                           xFract="0.98776777"
                           y3="3.06011"
                           yFract="0.34619631"
                           z3="7.97255"
                           zFract="0.96350526"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28104"
                           xFract="0.14492659"
                           y3="4.38523"
                           yFract="0.49610976"
                           z3="1.49774"
                           zFract="0.18100612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69994"
                           xFract="0.98424145"
                           y3="2.87497"
                           yFract="0.32525105"
                           z3="3.00143"
                           zFract="0.36273132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3474"
                           xFract="0.15243403"
                           y3="4.18864"
                           yFract="0.47386914"
                           z3="4.39336"
                           zFract="0.53095001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.60649"
                           xFract="0.97366927"
                           y3="2.94697"
                           yFract="0.33339656"
                           z3="5.59341"
                           zFract="0.67597945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57101"
                           xFract="0.17773147"
                           y3="4.19359"
                           yFract="0.47442915"
                           z3="6.69573"
                           zFract="0.80919795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22895"
                           xFract="0.02590157"
                           y3="5.93507"
                           yFract="0.67144623"
                           z3="8.10951"
                           zFract="0.98005727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7462"
                           xFract="0.19755107"
                           y3="7.27053"
                           yFract="0.82252946"
                           z3="1.36773"
                           zFract="0.16529405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14007"
                           xFract="0.0158464"
                           y3="5.72107"
                           yFract="0.64723598"
                           z3="2.95135"
                           zFract="0.35667901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61052"
                           xFract="0.18220132"
                           y3="7.45812"
                           yFract="0.84375189"
                           z3="4.09828"
                           zFract="0.49528875"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0872"
                           xFract="0.00986511"
                           y3="6.04727"
                           yFract="0.68413964"
                           z3="5.52405"
                           zFract="0.6675971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60332"
                           xFract="0.18138677"
                           y3="7.50851"
                           yFract="0.84945261"
                           z3="6.73404"
                           zFract="0.81382782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24713"
                           xFract="0.36735425"
                           y3="0.25639"
                           yFract="0.02900591"
                           z3="0.33367"
                           zFract="0.04032497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7782"
                           xFract="0.54056723"
                           y3="1.97465"
                           yFract="0.22339607"
                           z3="1.23101"
                           zFract="0.14877105"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87148"
                           xFract="0.32485622"
                           y3="0.20756"
                           yFract="0.02348167"
                           z3="2.63403"
                           zFract="0.31832999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50597"
                           xFract="0.50976931"
                           y3="1.58733"
                           yFract="0.17957779"
                           z3="3.8848"
                           zFract="0.46948909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17537"
                           xFract="0.3592359"
                           y3="0.07329"
                           yFract="0.00829144"
                           z3="5.27115"
                           zFract="0.63703342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3542"
                           xFract="0.49259927"
                           y3="1.42152"
                           yFract="0.16081937"
                           z3="6.79581"
                           zFract="0.8212929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8210"
                           xFract="0.31914532"
                           y3="2.91665"
                           yFract="0.32996639"
                           z3="8.2214"
                           zFract="0.99357949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16216"
                           xFract="0.47087341"
                           y3="4.41224"
                           yFract="0.49916545"
                           z3="1.43624"
                           zFract="0.17357367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72134"
                           xFract="0.30787059"
                           y3="2.87435"
                           yFract="0.32518091"
                           z3="2.72614"
                           zFract="0.32946175"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.70146"
                           xFract="0.53188549"
                           y3="4.34104"
                           yFract="0.49111046"
                           z3="4.19084"
                           zFract="0.50647489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15479"
                           xFract="0.35690764"
                           y3="2.84305"
                           yFract="0.32163988"
                           z3="5.39362"
                           zFract="0.65183426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41608"
                           xFract="0.49959988"
                           y3="4.59568"
                           yFract="0.51991838"
                           z3="6.91544"
                           zFract="0.83575052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76225"
                           xFract="0.31249882"
                           y3="5.7405"
                           yFract="0.64943414"
                           z3="8.18679"
                           zFract="0.98939677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2365"
                           xFract="0.47928364"
                           y3="7.41013"
                           yFract="0.83832269"
                           z3="1.50087"
                           zFract="0.18138439"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80545"
                           xFract="0.31738612"
                           y3="5.79021"
                           yFract="0.65505793"
                           z3="2.95401"
                           zFract="0.35700048"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45023"
                           xFract="0.50346334"
                           y3="7.25672"
                           yFract="0.82096711"
                           z3="3.92954"
                           zFract="0.47489605"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.14103"
                           xFract="0.35535095"
                           y3="5.82132"
                           yFract="0.65857747"
                           z3="5.52729"
                           zFract="0.66798866"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20858"
                           xFract="0.47612499"
                           y3="7.44879"
                           yFract="0.84269637"
                           z3="6.99992"
                           zFract="0.84596017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72642"
                           xFract="0.64784124"
                           y3="0.00977"
                           yFract="0.0011053"
                           z3="0.03748"
                           zFract="0.00452956"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40351"
                           xFract="0.83757376"
                           y3="1.45889"
                           yFract="0.16504712"
                           z3="1.3309"
                           zFract="0.16084304"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7893"
                           xFract="0.65495498"
                           y3="0.04005"
                           yFract="0.00453094"
                           z3="2.4288"
                           zFract="0.29352736"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29115"
                           xFract="0.82486225"
                           y3="1.41367"
                           yFract="0.15993129"
                           z3="4.26996"
                           zFract="0.51603677"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84462"
                           xFract="0.66121344"
                           y3="8.72796"
                           yFract="0.98741141"
                           z3="5.45072"
                           zFract="0.65873496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40553"
                           xFract="0.83780228"
                           y3="1.3836"
                           yFract="0.15652941"
                           z3="6.95496"
                           zFract="0.84052663"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04029"
                           xFract="0.68334998"
                           y3="3.26745"
                           yFract="0.36965309"
                           z3="8.20311"
                           zFract="0.99136909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65038"
                           xFract="0.86550265"
                           y3="4.40981"
                           yFract="0.49889054"
                           z3="1.2453"
                           zFract="0.15049803"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08564"
                           xFract="0.68848051"
                           y3="3.1472"
                           yFract="0.35604897"
                           z3="2.6704"
                           zFract="0.32272541"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52022"
                           xFract="0.85077739"
                           y3="4.31971"
                           yFract="0.48869735"
                           z3="4.30449"
                           zFract="0.52020982"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02456"
                           xFract="0.68157041"
                           y3="2.85433"
                           yFract="0.32291601"
                           z3="5.61655"
                           zFract="0.67877599"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38411"
                           xFract="0.835379"
                           y3="4.82057"
                           yFract="0.54536064"
                           z3="6.83791"
                           zFract="0.8263808"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65492"
                           xFract="0.6397523"
                           y3="5.84981"
                           yFract="0.6618006"
                           z3="0.38895"
                           zFract="0.04700571"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42426"
                           xFract="0.83992124"
                           y3="7.28726"
                           yFract="0.82442216"
                           z3="1.27935"
                           zFract="0.15461307"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85394"
                           xFract="0.66226783"
                           y3="5.72462"
                           yFract="0.6476376"
                           z3="2.67911"
                           zFract="0.32377804"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21422"
                           xFract="0.816159"
                           y3="7.10633"
                           yFract="0.80395319"
                           z3="4.05675"
                           zFract="0.49026973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69954"
                           xFract="0.64480025"
                           y3="6.11059"
                           yFract="0.69130315"
                           z3="5.53959"
                           zFract="0.66947515"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18565"
                           xFract="0.81292682"
                           y3="7.24627"
                           yFract="0.81978488"
                           z3="7.10045"
                           zFract="0.85810951"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s31s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s34s36;s7s11s40;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s40s42s43s46;s7s11s43s46s47;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.516">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25997"
                           xFract="0.02941092"
                           y3="8.59979"
                           yFract="0.97291128"
                           z3="0.06374"
                           zFract="0.00770316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27505"
                           xFract="0.14424893"
                           y3="1.59781"
                           yFract="0.18076341"
                           z3="1.41563"
                           zFract="0.1710829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78148"
                           xFract="0.99346623"
                           y3="0.01664"
                           yFract="0.00188252"
                           z3="2.86113"
                           zFract="0.34577567"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.18618"
                           xFract="0.13419489"
                           y3="1.4036"
                           yFract="0.15879205"
                           z3="4.45184"
                           zFract="0.53801748"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62501"
                           xFract="0.97576447"
                           y3="8.67956"
                           yFract="0.98193582"
                           z3="5.4578"
                           zFract="0.6595906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60961"
                           xFract="0.18209837"
                           y3="1.35846"
                           yFract="0.15368527"
                           z3="6.8227"
                           zFract="0.82454263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73241"
                           xFract="0.98791485"
                           y3="3.06278"
                           yFract="0.34649837"
                           z3="7.97886"
                           zFract="0.96426784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27999"
                           xFract="0.1448078"
                           y3="4.38805"
                           yFract="0.49642879"
                           z3="1.50913"
                           zFract="0.18238264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69257"
                           xFract="0.98340767"
                           y3="2.86735"
                           yFract="0.32438899"
                           z3="3.01707"
                           zFract="0.36462146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34501"
                           xFract="0.15216365"
                           y3="4.2056"
                           yFract="0.47578786"
                           z3="4.39194"
                           zFract="0.5307784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.59192"
                           xFract="0.97202093"
                           y3="2.93593"
                           yFract="0.33214758"
                           z3="5.59892"
                           zFract="0.67664535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57416"
                           xFract="0.17808784"
                           y3="4.19123"
                           yFract="0.47416215"
                           z3="6.69703"
                           zFract="0.80935506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23709"
                           xFract="0.02682246"
                           y3="5.95384"
                           yFract="0.67356972"
                           z3="8.10623"
                           zFract="0.97966087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74807"
                           xFract="0.19776262"
                           y3="7.28078"
                           yFract="0.82368907"
                           z3="1.36305"
                           zFract="0.16472846"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13602"
                           xFract="0.01538821"
                           y3="5.73792"
                           yFract="0.64914226"
                           z3="2.95077"
                           zFract="0.35660892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61927"
                           xFract="0.18319122"
                           y3="7.45888"
                           yFract="0.84383787"
                           z3="4.09761"
                           zFract="0.49520778"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08474"
                           xFract="0.0095868"
                           y3="6.0437"
                           yFract="0.68373576"
                           z3="5.52243"
                           zFract="0.66740132"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58378"
                           xFract="0.17917617"
                           y3="7.51615"
                           yFract="0.85031694"
                           z3="6.73215"
                           zFract="0.81359941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24924"
                           xFract="0.36759296"
                           y3="0.23698"
                           yFract="0.02681002"
                           z3="0.31858"
                           zFract="0.0385013"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.77371"
                           xFract="0.54005927"
                           y3="1.98702"
                           yFract="0.22479551"
                           z3="1.23001"
                           zFract="0.14865019"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85935"
                           xFract="0.32348393"
                           y3="0.20824"
                           yFract="0.0235586"
                           z3="2.63732"
                           zFract="0.3187276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50873"
                           xFract="0.51008156"
                           y3="1.57898"
                           yFract="0.17863314"
                           z3="3.86217"
                           zFract="0.46675419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17579"
                           xFract="0.35928342"
                           y3="0.06675"
                           yFract="0.00755156"
                           z3="5.28402"
                           zFract="0.63858879"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36596"
                           xFract="0.49392971"
                           y3="1.43611"
                           yFract="0.16246997"
                           z3="6.79712"
                           zFract="0.82145122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82927"
                           xFract="0.32008092"
                           y3="2.91025"
                           yFract="0.32924235"
                           z3="8.22685"
                           zFract="0.99423814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16795"
                           xFract="0.47152844"
                           y3="4.41513"
                           yFract="0.49949241"
                           z3="1.43641"
                           zFract="0.17359422"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.70191"
                           xFract="0.30567243"
                           y3="2.8837"
                           yFract="0.32623869"
                           z3="2.72956"
                           zFract="0.32987506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68729"
                           xFract="0.53028241"
                           y3="4.32803"
                           yFract="0.48963861"
                           z3="4.18668"
                           zFract="0.50597214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17437"
                           xFract="0.35912277"
                           y3="2.8363"
                           yFract="0.32087624"
                           z3="5.38353"
                           zFract="0.65061486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4147"
                           xFract="0.49944376"
                           y3="4.60051"
                           yFract="0.52046481"
                           z3="6.92047"
                           zFract="0.83635841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75441"
                           xFract="0.31161186"
                           y3="5.73653"
                           yFract="0.64898501"
                           z3="8.19385"
                           zFract="0.99024999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23826"
                           xFract="0.47948275"
                           y3="7.40097"
                           yFract="0.8372864"
                           z3="1.49896"
                           zFract="0.18115356"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8104"
                           xFract="0.31794612"
                           y3="5.77849"
                           yFract="0.65373202"
                           z3="2.96237"
                           zFract="0.35801081"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4447"
                           xFract="0.50283772"
                           y3="7.26034"
                           yFract="0.82137665"
                           z3="3.92273"
                           zFract="0.47407304"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1282"
                           xFract="0.35389946"
                           y3="5.82654"
                           yFract="0.65916801"
                           z3="5.51691"
                           zFract="0.66673421"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21603"
                           xFract="0.47696783"
                           y3="7.45077"
                           yFract="0.84292037"
                           z3="6.99178"
                           zFract="0.84497643"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7242"
                           xFract="0.64759009"
                           y3="0.01038"
                           yFract="0.00117431"
                           z3="0.03844"
                           zFract="0.00464558"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41022"
                           xFract="0.83833287"
                           y3="1.47825"
                           yFract="0.16723735"
                           z3="1.32839"
                           zFract="0.1605397"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79687"
                           xFract="0.65581139"
                           y3="0.02829"
                           yFract="0.0032005"
                           z3="2.42794"
                           zFract="0.29342343"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2989"
                           xFract="0.82573902"
                           y3="1.39598"
                           yFract="0.15792998"
                           z3="4.25893"
                           zFract="0.51470376"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84083"
                           xFract="0.66078467"
                           y3="8.73022"
                           yFract="0.98766709"
                           z3="5.45504"
                           zFract="0.65925704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4168"
                           xFract="0.83907728"
                           y3="1.38603"
                           yFract="0.15680432"
                           z3="6.9761"
                           zFract="0.84308146"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03801"
                           xFract="0.68309203"
                           y3="3.25459"
                           yFract="0.36819822"
                           z3="8.21265"
                           zFract="0.99252203"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6412"
                           xFract="0.8644641"
                           y3="4.41005"
                           yFract="0.49891769"
                           z3="1.24575"
                           zFract="0.15055242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.09292"
                           xFract="0.68930411"
                           y3="3.15146"
                           yFract="0.35653091"
                           z3="2.67177"
                           zFract="0.32289098"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51109"
                           xFract="0.84974449"
                           y3="4.31399"
                           yFract="0.48805024"
                           z3="4.29892"
                           zFract="0.51953667"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04382"
                           xFract="0.68374933"
                           y3="2.8606"
                           yFract="0.32362535"
                           z3="5.60044"
                           zFract="0.67682905"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37921"
                           xFract="0.83482465"
                           y3="4.8187"
                           yFract="0.54514908"
                           z3="6.84025"
                           zFract="0.8266636"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65197"
                           xFract="0.63941856"
                           y3="5.84486"
                           yFract="0.66124059"
                           z3="0.38604"
                           zFract="0.04665403"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42382"
                           xFract="0.83987147"
                           y3="7.28266"
                           yFract="0.82390176"
                           z3="1.27808"
                           zFract="0.15445959"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85067"
                           xFract="0.66189789"
                           y3="5.73087"
                           yFract="0.64834468"
                           z3="2.68362"
                           zFract="0.32432308"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2142"
                           xFract="0.81615674"
                           y3="7.12523"
                           yFract="0.80609139"
                           z3="4.07045"
                           zFract="0.49192542"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69504"
                           xFract="0.64429116"
                           y3="6.11202"
                           yFract="0.69146493"
                           z3="5.54432"
                           zFract="0.67004679"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18656"
                           xFract="0.81302977"
                           y3="7.22656"
                           yFract="0.81755505"
                           z3="7.09503"
                           zFract="0.85745448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s20s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s21s22s26;;s4s6s10s12s22s24s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s19s20;s3s9s20s37;s20s22s37s38;s3s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s40s42s43s46;s7s11s43s46s47;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.517">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26105"
                           xFract="0.0295331"
                           y3="8.58782"
                           yFract="0.97155709"
                           z3="0.06234"
                           zFract="0.00753397"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2769"
                           xFract="0.14445823"
                           y3="1.58947"
                           yFract="0.17981989"
                           z3="1.41036"
                           zFract="0.170446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79039"
                           xFract="0.99447424"
                           y3="0.01107"
                           yFract="0.00125237"
                           z3="2.85308"
                           zFract="0.3448028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.1900"
                           xFract="0.13462706"
                           y3="1.41219"
                           yFract="0.15976385"
                           z3="4.45285"
                           zFract="0.53813954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63618"
                           xFract="0.97702816"
                           y3="8.68105"
                           yFract="0.98210439"
                           z3="5.46459"
                           zFract="0.66041119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60492"
                           xFract="0.18156778"
                           y3="1.36806"
                           yFract="0.15477134"
                           z3="6.81783"
                           zFract="0.82395408"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73471"
                           xFract="0.98817505"
                           y3="3.06478"
                           yFract="0.34672463"
                           z3="7.98625"
                           zFract="0.96516095"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27978"
                           xFract="0.14478405"
                           y3="4.39008"
                           yFract="0.49665845"
                           z3="1.51925"
                           zFract="0.18360567"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68604"
                           xFract="0.98266892"
                           y3="2.85925"
                           yFract="0.32347262"
                           z3="3.03084"
                           zFract="0.3662856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34368"
                           xFract="0.15201318"
                           y3="4.22314"
                           yFract="0.4777722"
                           z3="4.3892"
                           zFract="0.53044726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.57847"
                           xFract="0.97049931"
                           y3="2.92362"
                           yFract="0.33075492"
                           z3="5.60604"
                           zFract="0.67750582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57717"
                           xFract="0.17842837"
                           y3="4.18977"
                           yFract="0.47399698"
                           z3="6.69889"
                           zFract="0.80957984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2454"
                           xFract="0.02776259"
                           y3="5.97268"
                           yFract="0.67570112"
                           z3="8.1034"
                           zFract="0.97931886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74885"
                           xFract="0.19785087"
                           y3="7.29128"
                           yFract="0.82487695"
                           z3="1.35916"
                           zFract="0.16425834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13129"
                           xFract="0.0148531"
                           y3="5.75647"
                           yFract="0.65124086"
                           z3="2.95005"
                           zFract="0.3565219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62745"
                           xFract="0.18411664"
                           y3="7.45991"
                           yFract="0.8439544"
                           z3="4.09732"
                           zFract="0.49517273"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0826"
                           xFract="0.0093447"
                           y3="6.04031"
                           yFract="0.68335224"
                           z3="5.52051"
                           zFract="0.66716928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56544"
                           xFract="0.17710133"
                           y3="7.52387"
                           yFract="0.85119032"
                           z3="6.73013"
                           zFract="0.81335528"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24959"
                           xFract="0.36763256"
                           y3="0.21858"
                           yFract="0.02472839"
                           z3="0.30191"
                           zFract="0.03648668"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.76696"
                           xFract="0.53929563"
                           y3="1.99733"
                           yFract="0.2259619"
                           z3="1.22971"
                           zFract="0.14861394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84729"
                           xFract="0.32211956"
                           y3="0.20945"
                           yFract="0.02369549"
                           z3="2.64214"
                           zFract="0.31931011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51241"
                           xFract="0.51049788"
                           y3="1.57063"
                           yFract="0.17768848"
                           z3="3.83961"
                           zFract="0.46402775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17576"
                           xFract="0.35928002"
                           y3="0.06012"
                           yFract="0.00680149"
                           z3="5.2967"
                           zFract="0.64012121"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37889"
                           xFract="0.4953925"
                           y3="1.45098"
                           yFract="0.16415224"
                           z3="6.79941"
                           zFract="0.82172797"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83809"
                           xFract="0.32107875"
                           y3="2.90388"
                           yFract="0.3285217"
                           z3="8.23287"
                           zFract="0.99496567"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17342"
                           xFract="0.47214727"
                           y3="4.41723"
                           yFract="0.49972998"
                           z3="1.43696"
                           zFract="0.17366069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.68342"
                           xFract="0.30358062"
                           y3="2.89314"
                           yFract="0.32730666"
                           z3="2.73399"
                           zFract="0.33041044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6719"
                           xFract="0.5285413"
                           y3="4.31495"
                           yFract="0.48815884"
                           z3="4.18262"
                           zFract="0.50548148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19316"
                           xFract="0.36124852"
                           y3="2.83008"
                           yFract="0.32017256"
                           z3="5.37347"
                           zFract="0.64939908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4141"
                           xFract="0.49937588"
                           y3="4.60338"
                           yFract="0.5207895"
                           z3="6.92597"
                           zFract="0.8370231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74689"
                           xFract="0.31076111"
                           y3="5.73271"
                           yFract="0.64855284"
                           z3="8.2009"
                           zFract="0.99110201"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24001"
                           xFract="0.47968073"
                           y3="7.38985"
                           yFract="0.83602837"
                           z3="1.49695"
                           zFract="0.18091065"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81565"
                           xFract="0.31854006"
                           y3="5.76561"
                           yFract="0.65227488"
                           z3="2.97045"
                           zFract="0.3589873"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43884"
                           xFract="0.50217476"
                           y3="7.26511"
                           yFract="0.82191629"
                           z3="3.91602"
                           zFract="0.47326212"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11375"
                           xFract="0.35226471"
                           y3="5.83235"
                           yFract="0.65982531"
                           z3="5.50542"
                           zFract="0.66534561"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.22372"
                           xFract="0.47783781"
                           y3="7.4525"
                           yFract="0.84311609"
                           z3="6.98402"
                           zFract="0.84403861"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72285"
                           xFract="0.64743736"
                           y3="0.01092"
                           yFract="0.0012354"
                           z3="0.03885"
                           zFract="0.00469513"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4174"
                           xFract="0.83914516"
                           y3="1.49774"
                           yFract="0.16944229"
                           z3="1.32531"
                           zFract="0.16016747"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80532"
                           xFract="0.65676735"
                           y3="0.01651"
                           yFract="0.00186781"
                           z3="2.42886"
                           zFract="0.29353461"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30579"
                           xFract="0.8265185"
                           y3="1.37781"
                           yFract="0.15587438"
                           z3="4.24667"
                           zFract="0.5132221"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83685"
                           xFract="0.66033441"
                           y3="8.73249"
                           yFract="0.9879239"
                           z3="5.45971"
                           zFract="0.65982143"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42732"
                           xFract="0.84026743"
                           y3="1.38704"
                           yFract="0.15691858"
                           z3="6.99773"
                           zFract="0.8456955"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03641"
                           xFract="0.68291102"
                           y3="3.24194"
                           yFract="0.3667671"
                           z3="8.22079"
                           zFract="0.99350577"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63165"
                           xFract="0.86338369"
                           y3="4.41161"
                           yFract="0.49909418"
                           z3="1.24719"
                           zFract="0.15072645"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1010"
                           xFract="0.69021822"
                           y3="3.15571"
                           yFract="0.35701173"
                           z3="2.67365"
                           zFract="0.32311818"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49954"
                           xFract="0.84843782"
                           y3="4.31157"
                           yFract="0.48777646"
                           z3="4.29268"
                           zFract="0.51878254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06195"
                           xFract="0.68580041"
                           y3="2.86745"
                           yFract="0.3244003"
                           z3="5.58496"
                           zFract="0.67495824"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3733"
                           xFract="0.83415604"
                           y3="4.8158"
                           yFract="0.544821"
                           z3="6.84275"
                           zFract="0.82696573"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64995"
                           xFract="0.63919004"
                           y3="5.84028"
                           yFract="0.66072245"
                           z3="0.38061"
                           zFract="0.0459978"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42362"
                           xFract="0.83984884"
                           y3="7.27797"
                           yFract="0.82337117"
                           z3="1.27783"
                           zFract="0.15442938"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8483"
                           xFract="0.66162977"
                           y3="5.73716"
                           yFract="0.64905628"
                           z3="2.6885"
                           zFract="0.32491284"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21481"
                           xFract="0.81622575"
                           y3="7.14524"
                           yFract="0.80835516"
                           z3="4.08353"
                           zFract="0.49350617"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.69096"
                           xFract="0.64382958"
                           y3="6.11264"
                           yFract="0.69153507"
                           z3="5.54943"
                           zFract="0.67066434"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18776"
                           xFract="0.81316553"
                           y3="7.20788"
                           yFract="0.81544175"
                           z3="7.08926"
                           zFract="0.85675716"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s20s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s22s26;;s4s6s10s12s22s24s27s28;s25s29;s12s13s18s30;s14;s8s10s14s15s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s18s31s35;s19s20;s3s9s37;s20s22s37s38;s3s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s40s42s43s46;s7s11s43s46s47;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.518">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.26083"
                           xFract="0.02950821"
                           y3="8.57716"
                           yFract="0.97035111"
                           z3="0.0609"
                           zFract="0.00735994"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27794"
                           xFract="0.14457588"
                           y3="1.58086"
                           yFract="0.17884582"
                           z3="1.40406"
                           zFract="0.16968463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79929"
                           xFract="0.99548111"
                           y3="0.00473"
                           yFract="0.00053511"
                           z3="2.84424"
                           zFract="0.34373446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.19549"
                           xFract="0.13524815"
                           y3="1.42104"
                           yFract="0.16076507"
                           z3="4.45249"
                           zFract="0.53809604"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64719"
                           xFract="0.97827374"
                           y3="8.68147"
                           yFract="0.9821519"
                           z3="5.47239"
                           zFract="0.66135384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59973"
                           xFract="0.18098062"
                           y3="1.37746"
                           yFract="0.15583478"
                           z3="6.81356"
                           zFract="0.82343804"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73809"
                           xFract="0.98855744"
                           y3="3.06623"
                           yFract="0.34688868"
                           z3="7.99474"
                           zFract="0.96618699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28026"
                           xFract="0.14483835"
                           y3="4.39138"
                           yFract="0.49680552"
                           z3="1.52803"
                           zFract="0.18466676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68049"
                           xFract="0.98204103"
                           y3="2.85076"
                           yFract="0.32251213"
                           z3="3.04263"
                           zFract="0.36771046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34329"
                           xFract="0.15196906"
                           y3="4.24107"
                           yFract="0.47980065"
                           z3="4.38528"
                           zFract="0.52997352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.56628"
                           xFract="0.96912023"
                           y3="2.91031"
                           yFract="0.32924914"
                           z3="5.61457"
                           zFract="0.6785367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58005"
                           xFract="0.17875419"
                           y3="4.18908"
                           yFract="0.47391892"
                           z3="6.70124"
                           zFract="0.80986385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25377"
                           xFract="0.0287095"
                           y3="5.99134"
                           yFract="0.67781217"
                           z3="8.10105"
                           zFract="0.97903485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74863"
                           xFract="0.19782598"
                           y3="7.3019"
                           yFract="0.82607841"
                           z3="1.35619"
                           zFract="0.16389941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12584"
                           xFract="0.01423653"
                           y3="5.77667"
                           yFract="0.65352612"
                           z3="2.94916"
                           zFract="0.35641434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63504"
                           xFract="0.18497531"
                           y3="7.46116"
                           yFract="0.84409581"
                           z3="4.09741"
                           zFract="0.49518361"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08076"
                           xFract="0.00913654"
                           y3="6.03708"
                           yFract="0.68298682"
                           z3="5.51831"
                           zFract="0.6669034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54855"
                           xFract="0.17519053"
                           y3="7.53158"
                           yFract="0.85206257"
                           z3="6.72791"
                           zFract="0.81308699"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24818"
                           xFract="0.36747304"
                           y3="0.20131"
                           yFract="0.0227746"
                           z3="0.2838"
                           zFract="0.03429803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75789"
                           xFract="0.53826952"
                           y3="2.00533"
                           yFract="0.22686696"
                           z3="1.23028"
                           zFract="0.14868282"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83541"
                           xFract="0.32077555"
                           y3="0.21116"
                           yFract="0.02388895"
                           z3="2.64833"
                           zFract="0.32005819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51697"
                           xFract="0.51101377"
                           y3="1.56228"
                           yFract="0.17674383"
                           z3="3.81722"
                           zFract="0.46132186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17531"
                           xFract="0.35922911"
                           y3="0.05356"
                           yFract="0.00605935"
                           z3="5.30917"
                           zFract="0.64162824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39297"
                           xFract="0.4969854"
                           y3="1.46607"
                           yFract="0.1658594"
                           z3="6.80271"
                           zFract="0.82212678"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84734"
                           xFract="0.32212522"
                           y3="2.89763"
                           yFract="0.32781462"
                           z3="8.2394"
                           zFract="0.99575484"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17853"
                           xFract="0.47272538"
                           y3="4.41851"
                           yFract="0.49987479"
                           z3="1.43791"
                           zFract="0.1737755"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.66599"
                           xFract="0.30160873"
                           y3="2.90256"
                           yFract="0.32837236"
                           z3="2.73944"
                           zFract="0.33106909"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65543"
                           xFract="0.52667802"
                           y3="4.30195"
                           yFract="0.48668813"
                           z3="4.17862"
                           zFract="0.50499807"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21095"
                           xFract="0.36326114"
                           y3="2.82441"
                           yFract="0.3195311"
                           z3="5.36345"
                           zFract="0.64818813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41416"
                           xFract="0.49938267"
                           y3="4.60433"
                           yFract="0.52089698"
                           z3="6.93183"
                           zFract="0.8377313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73974"
                           xFract="0.30995221"
                           y3="5.72907"
                           yFract="0.64814104"
                           z3="8.20787"
                           zFract="0.99194435"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24171"
                           xFract="0.47987306"
                           y3="7.3769"
                           yFract="0.83456331"
                           z3="1.49487"
                           zFract="0.18065928"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82113"
                           xFract="0.31916003"
                           y3="5.75166"
                           yFract="0.65069669"
                           z3="2.97815"
                           zFract="0.35991787"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43267"
                           xFract="0.50147674"
                           y3="7.27105"
                           yFract="0.82258829"
                           z3="3.90952"
                           zFract="0.47247657"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.09784"
                           xFract="0.35046478"
                           y3="5.83869"
                           yFract="0.66054257"
                           z3="5.49304"
                           zFract="0.66384945"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.23158"
                           xFract="0.47872703"
                           y3="7.45386"
                           yFract="0.84326995"
                           z3="6.97666"
                           zFract="0.84314913"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72241"
                           xFract="0.64738758"
                           y3="0.01141"
                           yFract="0.00129084"
                           z3="0.03876"
                           zFract="0.00468426"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42497"
                           xFract="0.84000157"
                           y3="1.5172"
                           yFract="0.17164384"
                           z3="1.32173"
                           zFract="0.15973482"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81468"
                           xFract="0.65782627"
                           y3="0.00478"
                           yFract="0.00054077"
                           z3="2.43143"
                           zFract="0.29384521"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31172"
                           xFract="0.82718937"
                           y3="1.35913"
                           yFract="0.15376107"
                           z3="4.23326"
                           zFract="0.51160147"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83269"
                           xFract="0.65986378"
                           y3="8.73483"
                           yFract="0.98818863"
                           z3="5.46476"
                           zFract="0.66043173"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43701"
                           xFract="0.84136368"
                           y3="1.38654"
                           yFract="0.15686202"
                           z3="7.01974"
                           zFract="0.84835547"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03557"
                           xFract="0.68281599"
                           y3="3.22964"
                           yFract="0.36537557"
                           z3="8.22733"
                           zFract="0.99429615"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62189"
                           xFract="0.86227952"
                           y3="4.41456"
                           yFract="0.49942792"
                           z3="1.2496"
                           zFract="0.1510177"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10976"
                           xFract="0.69120925"
                           y3="3.15985"
                           yFract="0.35748009"
                           z3="2.67602"
                           zFract="0.3234046"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48581"
                           xFract="0.84688452"
                           y3="4.31256"
                           yFract="0.48788846"
                           z3="4.28588"
                           zFract="0.51796074"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07884"
                           xFract="0.68771121"
                           y3="2.8747"
                           yFract="0.32522051"
                           z3="5.57018"
                           zFract="0.67317204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36648"
                           xFract="0.83338448"
                           y3="4.81183"
                           yFract="0.54437186"
                           z3="6.84543"
                           zFract="0.82728962"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64895"
                           xFract="0.63907691"
                           y3="5.83611"
                           yFract="0.66025069"
                           z3="0.37273"
                           zFract="0.04504548"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42361"
                           xFract="0.83984771"
                           y3="7.27318"
                           yFract="0.82282926"
                           z3="1.27857"
                           zFract="0.15451881"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84683"
                           xFract="0.66146346"
                           y3="5.74347"
                           yFract="0.64977014"
                           z3="2.69377"
                           zFract="0.32554974"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21597"
                           xFract="0.81635698"
                           y3="7.16628"
                           yFract="0.81073546"
                           z3="4.09595"
                           zFract="0.49500717"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68721"
                           xFract="0.64340534"
                           y3="6.11237"
                           yFract="0.69150453"
                           z3="5.55471"
                           zFract="0.67130245"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18923"
                           xFract="0.81333183"
                           y3="7.19042"
                           yFract="0.81346646"
                           z3="7.08322"
                           zFract="0.85602721"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s20s21;s4s6s21s22;s23;s6s12s24;s20;s2s8s10s22s26;;s4s6s10s12s22s24s27s28;s25s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s3s9s37;s20s22s37s38;s3s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s22s24s28s40s42s43s46;s7s11s43s46s47;s26s32s44;s49;s26s28s32s34s44s45s49s50;s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.519">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25919"
                           xFract="0.02932268"
                           y3="8.56797"
                           yFract="0.96931142"
                           z3="0.05947"
                           zFract="0.00718712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27818"
                           xFract="0.14460304"
                           y3="1.57203"
                           yFract="0.17784687"
                           z3="1.39674"
                           zFract="0.16879999"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80817"
                           xFract="0.99648572"
                           y3="8.83689"
                           yFract="0.99973488"
                           z3="2.83463"
                           zFract="0.34257307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.20264"
                           xFract="0.13605705"
                           y3="1.43006"
                           yFract="0.16178552"
                           z3="4.45077"
                           zFract="0.53788817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65796"
                           xFract="0.97949217"
                           y3="8.68095"
                           yFract="0.98209307"
                           z3="5.48115"
                           zFract="0.66241251"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5941"
                           xFract="0.18034369"
                           y3="1.38668"
                           yFract="0.15687786"
                           z3="6.80994"
                           zFract="0.82300055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74258"
                           xFract="0.9890654"
                           y3="3.06724"
                           yFract="0.34700294"
                           z3="8.00431"
                           zFract="0.96734355"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28124"
                           xFract="0.14494922"
                           y3="4.39205"
                           yFract="0.49688132"
                           z3="1.53546"
                           zFract="0.18556469"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67604"
                           xFract="0.9815376"
                           y3="2.84201"
                           yFract="0.32152222"
                           z3="3.05237"
                           zFract="0.36888757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34369"
                           xFract="0.15201431"
                           y3="4.2592"
                           yFract="0.48185174"
                           z3="4.38031"
                           zFract="0.52937288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.55545"
                           xFract="0.96789501"
                           y3="2.89628"
                           yFract="0.3276619"
                           z3="5.62428"
                           zFract="0.67971018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5828"
                           xFract="0.1790653"
                           y3="4.18908"
                           yFract="0.47391892"
                           z3="6.70401"
                           zFract="0.81019861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26209"
                           xFract="0.02965076"
                           y3="6.00959"
                           yFract="0.67987682"
                           z3="8.09923"
                           zFract="0.9788149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74751"
                           xFract="0.19769927"
                           y3="7.31254"
                           yFract="0.82728214"
                           z3="1.35426"
                           zFract="0.16366616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11968"
                           xFract="0.01353964"
                           y3="5.79841"
                           yFract="0.65598561"
                           z3="2.94807"
                           zFract="0.35628261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64198"
                           xFract="0.18576045"
                           y3="7.46261"
                           yFract="0.84425986"
                           z3="4.09788"
                           zFract="0.49524041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07916"
                           xFract="0.00895553"
                           y3="6.03399"
                           yFract="0.68263724"
                           z3="5.51584"
                           zFract="0.6666049"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53335"
                           xFract="0.17347092"
                           y3="7.53919"
                           yFract="0.8529235"
                           z3="6.72543"
                           zFract="0.81278728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24504"
                           xFract="0.3671178"
                           y3="0.18521"
                           yFract="0.02095317"
                           z3="0.26442"
                           zFract="0.03195591"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.74652"
                           xFract="0.53698321"
                           y3="2.01083"
                           yFract="0.22748918"
                           z3="1.23189"
                           zFract="0.1488774"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82381"
                           xFract="0.31946322"
                           y3="0.21336"
                           yFract="0.02413784"
                           z3="2.65569"
                           zFract="0.32094766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52234"
                           xFract="0.51162128"
                           y3="1.55395"
                           yFract="0.17580144"
                           z3="3.79509"
                           zFract="0.45864738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17451"
                           xFract="0.35913861"
                           y3="0.04721"
                           yFract="0.00534096"
                           z3="5.32141"
                           zFract="0.64310748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40819"
                           xFract="0.49870727"
                           y3="1.48131"
                           yFract="0.16758354"
                           z3="6.80699"
                           zFract="0.82264403"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85692"
                           xFract="0.32320902"
                           y3="2.89155"
                           yFract="0.32712678"
                           z3="8.24637"
                           zFract="0.99659719"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18325"
                           xFract="0.47325936"
                           y3="4.41897"
                           yFract="0.49992683"
                           z3="1.43929"
                           zFract="0.17394228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.64971"
                           xFract="0.29976694"
                           y3="2.91185"
                           yFract="0.32942336"
                           z3="2.7459"
                           zFract="0.3318498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63805"
                           xFract="0.52471179"
                           y3="4.28919"
                           yFract="0.48524456"
                           z3="4.1746"
                           zFract="0.50451224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22755"
                           xFract="0.36513913"
                           y3="2.81926"
                           yFract="0.31894847"
                           z3="5.35356"
                           zFract="0.6469929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41472"
                           xFract="0.49944602"
                           y3="4.60343"
                           yFract="0.52079516"
                           z3="6.93788"
                           zFract="0.83846246"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73304"
                           xFract="0.30919423"
                           y3="5.72564"
                           yFract="0.647753"
                           z3="8.21472"
                           zFract="0.99277219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24327"
                           xFract="0.48004954"
                           y3="7.36228"
                           yFract="0.83290932"
                           z3="1.4927"
                           zFract="0.18039703"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82678"
                           xFract="0.31979922"
                           y3="5.73679"
                           yFract="0.64901442"
                           z3="2.98535"
                           zFract="0.36078801"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42623"
                           xFract="0.50074817"
                           y3="7.27814"
                           yFract="0.8233904"
                           z3="3.90336"
                           zFract="0.47173212"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08068"
                           xFract="0.34852343"
                           y3="5.84546"
                           yFract="0.66130847"
                           z3="5.48003"
                           zFract="0.66227716"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.23955"
                           xFract="0.47962869"
                           y3="7.45472"
                           yFract="0.84336724"
                           z3="6.96975"
                           zFract="0.84231404"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72292"
                           xFract="0.64744528"
                           y3="0.01183"
                           yFract="0.00133835"
                           z3="0.03821"
                           zFract="0.00461779"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43285"
                           xFract="0.84089305"
                           y3="1.53648"
                           yFract="0.17382503"
                           z3="1.31774"
                           zFract="0.15925261"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82495"
                           xFract="0.65898814"
                           y3="8.83239"
                           yFract="0.99922578"
                           z3="2.43552"
                           zFract="0.29433949"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31661"
                           xFract="0.82774259"
                           y3="1.33991"
                           yFract="0.15158667"
                           z3="4.21885"
                           zFract="0.50985998"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82838"
                           xFract="0.65937618"
                           y3="8.73727"
                           yFract="0.98846467"
                           z3="5.47017"
                           zFract="0.66108555"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44576"
                           xFract="0.84235358"
                           y3="1.38446"
                           yFract="0.1566267"
                           z3="7.0420"
                           zFract="0.85104566"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03556"
                           xFract="0.68281486"
                           y3="3.21781"
                           yFract="0.36403722"
                           z3="8.2321"
                           zFract="0.99487262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61205"
                           xFract="0.8611663"
                           y3="4.41895"
                           yFract="0.49992457"
                           z3="1.25294"
                           zFract="0.15142135"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11903"
                           xFract="0.69225799"
                           y3="3.1638"
                           yFract="0.35792696"
                           z3="2.67881"
                           zFract="0.32374178"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47023"
                           xFract="0.84512192"
                           y3="4.3170"
                           yFract="0.48839076"
                           z3="4.27863"
                           zFract="0.51708456"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09436"
                           xFract="0.68946702"
                           y3="2.88216"
                           yFract="0.32606447"
                           z3="5.5562"
                           zFract="0.67148252"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35887"
                           xFract="0.83252354"
                           y3="4.80675"
                           yFract="0.54379715"
                           z3="6.84831"
                           zFract="0.82763767"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.64901"
                           xFract="0.63908369"
                           y3="5.83236"
                           yFract="0.65982644"
                           z3="0.3625"
                           zFract="0.04380915"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42377"
                           xFract="0.83986581"
                           y3="7.26828"
                           yFract="0.82227492"
                           z3="1.28028"
                           zFract="0.15472547"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8463"
                           xFract="0.6614035"
                           y3="5.74981"
                           yFract="0.6504874"
                           z3="2.69945"
                           zFract="0.32623618"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21764"
                           xFract="0.81654591"
                           y3="7.18823"
                           yFract="0.8132187"
                           z3="4.10767"
                           zFract="0.49642356"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68375"
                           xFract="0.6430139"
                           y3="6.11117"
                           yFract="0.69136877"
                           z3="5.55996"
                           zFract="0.67193692"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19093"
                           xFract="0.81352416"
                           y3="7.17435"
                           yFract="0.81164843"
                           z3="7.07696"
                           zFract="0.85527067"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s20s21;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s22s26;;s4s6s10s12s22s24s27s28;s25s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9s37;s32s34;s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s3s39s49;s26s28s32s34s44s45s46s49s50;s3s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.520">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25603"
                           xFract="0.02896518"
                           y3="8.56039"
                           yFract="0.96845388"
                           z3="0.05809"
                           zFract="0.00702034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27768"
                           xFract="0.14454647"
                           y3="1.56305"
                           yFract="0.17683094"
                           z3="1.38843"
                           zFract="0.1677957"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81707"
                           xFract="0.9974926"
                           y3="8.82908"
                           yFract="0.99885131"
                           z3="2.82429"
                           zFract="0.34132345"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2114"
                           xFract="0.13704808"
                           y3="1.43919"
                           yFract="0.16281842"
                           z3="4.44772"
                           zFract="0.53751957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66843"
                           xFract="0.98067666"
                           y3="8.67966"
                           yFract="0.98194713"
                           z3="5.49076"
                           zFract="0.66357391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58804"
                           xFract="0.17965811"
                           y3="1.39571"
                           yFract="0.15789944"
                           z3="6.80702"
                           zFract="0.82264766"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74823"
                           xFract="0.98970459"
                           y3="3.06793"
                           yFract="0.347081"
                           z3="8.01494"
                           zFract="0.96862821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28255"
                           xFract="0.14509742"
                           y3="4.39219"
                           yFract="0.49689716"
                           z3="1.54152"
                           zFract="0.18629706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67276"
                           xFract="0.98116652"
                           y3="2.83316"
                           yFract="0.320521"
                           z3="3.06007"
                           zFract="0.36981813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34472"
                           xFract="0.15213084"
                           y3="4.27735"
                           yFract="0.48390508"
                           z3="4.37444"
                           zFract="0.52866347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.54602"
                           xFract="0.96682818"
                           y3="2.8818"
                           yFract="0.32602374"
                           z3="5.63489"
                           zFract="0.68099243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58544"
                           xFract="0.17936397"
                           y3="4.18966"
                           yFract="0.47398454"
                           z3="6.70713"
                           zFract="0.81057567"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27022"
                           xFract="0.03057052"
                           y3="6.02717"
                           yFract="0.68186568"
                           z3="8.09797"
                           zFract="0.97866262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74558"
                           xFract="0.19748092"
                           y3="7.32308"
                           yFract="0.82847455"
                           z3="1.35346"
                           zFract="0.16356948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11283"
                           xFract="0.01276468"
                           y3="5.82159"
                           yFract="0.65860801"
                           z3="2.94673"
                           zFract="0.35612067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64826"
                           xFract="0.18647092"
                           y3="7.4642"
                           yFract="0.84443974"
                           z3="4.0987"
                           zFract="0.49533951"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07777"
                           xFract="0.00879827"
                           y3="6.03103"
                           yFract="0.68230237"
                           z3="5.51312"
                           zFract="0.66627618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52009"
                           xFract="0.17197079"
                           y3="7.54663"
                           yFract="0.8537652"
                           z3="6.72264"
                           zFract="0.8124501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24023"
                           xFract="0.36657364"
                           y3="0.17033"
                           yFract="0.01926977"
                           z3="0.24397"
                           zFract="0.02948447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.73293"
                           xFract="0.53544575"
                           y3="2.01369"
                           yFract="0.22781274"
                           z3="1.23466"
                           zFract="0.14921216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81259"
                           xFract="0.31819388"
                           y3="0.21603"
                           yFract="0.0244399"
                           z3="2.66403"
                           zFract="0.32195558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52848"
                           xFract="0.51231592"
                           y3="1.54567"
                           yFract="0.17486471"
                           z3="3.77333"
                           zFract="0.45601762"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1734"
                           xFract="0.35901303"
                           y3="0.04124"
                           yFract="0.00466556"
                           z3="5.33342"
                           zFract="0.64455892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4245"
                           xFract="0.50055245"
                           y3="1.49664"
                           yFract="0.16931785"
                           z3="6.81224"
                           zFract="0.82327851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86667"
                           xFract="0.32431206"
                           y3="2.8857"
                           yFract="0.32646496"
                           z3="8.25368"
                           zFract="0.99748062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18758"
                           xFract="0.47374922"
                           y3="4.41861"
                           yFract="0.4998861"
                           z3="1.44113"
                           zFract="0.17416464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.63464"
                           xFract="0.29806204"
                           y3="2.92089"
                           yFract="0.33044607"
                           z3="2.75334"
                           zFract="0.33274894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61993"
                           xFract="0.52266183"
                           y3="4.27686"
                           yFract="0.48384965"
                           z3="4.1705"
                           zFract="0.50401674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24279"
                           xFract="0.36686326"
                           y3="2.81458"
                           yFract="0.31841901"
                           z3="5.34389"
                           zFract="0.64582425"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41565"
                           xFract="0.49955123"
                           y3="4.60075"
                           yFract="0.52049196"
                           z3="6.94398"
                           zFract="0.83919966"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72685"
                           xFract="0.30849394"
                           y3="5.72248"
                           yFract="0.6473955"
                           z3="8.2214"
                           zFract="0.99357949"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24464"
                           xFract="0.48020453"
                           y3="7.34619"
                           yFract="0.83108903"
                           z3="1.49046"
                           zFract="0.18012632"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83254"
                           xFract="0.32045086"
                           y3="5.72115"
                           yFract="0.64724504"
                           z3="2.99193"
                           zFract="0.36158322"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41956"
                           xFract="0.49999358"
                           y3="7.28636"
                           yFract="0.82432034"
                           z3="3.89762"
                           zFract="0.47103842"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06248"
                           xFract="0.34646443"
                           y3="5.85257"
                           yFract="0.66211284"
                           z3="5.46663"
                           zFract="0.66065773"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24758"
                           xFract="0.48053714"
                           y3="7.45497"
                           yFract="0.84339553"
                           z3="6.96332"
                           zFract="0.84153696"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72437"
                           xFract="0.64760932"
                           y3="0.01218"
                           yFract="0.00137795"
                           z3="0.03727"
                           zFract="0.00450419"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.44098"
                           xFract="0.84181281"
                           y3="1.5554"
                           yFract="0.17596548"
                           z3="1.31346"
                           zFract="0.15873536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83611"
                           xFract="0.66025069"
                           y3="8.82089"
                           yFract="0.99792476"
                           z3="2.44098"
                           zFract="0.29499935"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32037"
                           xFract="0.82816796"
                           y3="1.32015"
                           yFract="0.14935119"
                           z3="4.20356"
                           zFract="0.50801214"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82393"
                           xFract="0.65887274"
                           y3="8.73986"
                           yFract="0.98875768"
                           z3="5.47596"
                           zFract="0.66178529"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4535"
                           xFract="0.84322922"
                           y3="1.38077"
                           yFract="0.15620925"
                           z3="7.06439"
                           zFract="0.85375155"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03642"
                           xFract="0.68291216"
                           y3="3.20654"
                           yFract="0.36276222"
                           z3="8.23504"
                           zFract="0.99522792"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60226"
                           xFract="0.86005874"
                           y3="4.42479"
                           yFract="0.50058526"
                           z3="1.25718"
                           zFract="0.15193377"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12865"
                           xFract="0.69334632"
                           y3="3.16744"
                           yFract="0.35833876"
                           z3="2.68194"
                           zFract="0.32412005"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45316"
                           xFract="0.84319076"
                           y3="4.32485"
                           yFract="0.48927885"
                           z3="4.27106"
                           zFract="0.51616971"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.10839"
                           xFract="0.69105426"
                           y3="2.88965"
                           yFract="0.32691183"
                           z3="5.54309"
                           zFract="0.66989814"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35059"
                           xFract="0.83158681"
                           y3="4.80052"
                           yFract="0.54309234"
                           z3="6.85141"
                           zFract="0.82801232"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65017"
                           xFract="0.63921493"
                           y3="5.82906"
                           yFract="0.65945311"
                           z3="0.35006"
                           zFract="0.04230574"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42409"
                           xFract="0.83990201"
                           y3="7.26326"
                           yFract="0.821707"
                           z3="1.28291"
                           zFract="0.15504331"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84668"
                           xFract="0.66144649"
                           y3="5.75613"
                           yFract="0.65120239"
                           z3="2.70552"
                           zFract="0.32696976"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21974"
                           xFract="0.81678349"
                           y3="7.2110"
                           yFract="0.81579472"
                           z3="4.11866"
                           zFract="0.49775173"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6805"
                           xFract="0.64264622"
                           y3="6.10901"
                           yFract="0.69112441"
                           z3="5.56496"
                           zFract="0.67254119"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19285"
                           xFract="0.81374137"
                           y3="7.15984"
                           yFract="0.81000689"
                           z3="7.07054"
                           zFract="0.8544948"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s19;s20s21;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s22s26;;s4s6s10s12s22s24s27s28;s25s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9s37;s32s34;s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s3s39s49;s26s28s32s34s44s45s46s49s50;s3s5s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.521">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.25126"
                           xFract="0.02842554"
                           y3="8.55454"
                           yFract="0.96779206"
                           z3="0.05679"
                           zFract="0.00686323"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27647"
                           xFract="0.14440958"
                           y3="1.55402"
                           yFract="0.17580936"
                           z3="1.37918"
                           zFract="0.16667781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82598"
                           xFract="0.99850061"
                           y3="8.82059"
                           yFract="0.99789082"
                           z3="2.81327"
                           zFract="0.33999165"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.2217"
                           xFract="0.13821334"
                           y3="1.4483"
                           yFract="0.16384905"
                           z3="4.44338"
                           zFract="0.53699507"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67852"
                           xFract="0.98181816"
                           y3="8.67779"
                           yFract="0.98173558"
                           z3="5.50112"
                           zFract="0.66482594"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58162"
                           xFract="0.1789318"
                           y3="1.40457"
                           yFract="0.15890179"
                           z3="6.80482"
                           zFract="0.82238178"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75503"
                           xFract="0.99047389"
                           y3="3.06841"
                           yFract="0.3471353"
                           z3="8.0266"
                           zFract="0.97003736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28401"
                           xFract="0.1452626"
                           y3="4.3919"
                           yFract="0.49686435"
                           z3="1.54622"
                           zFract="0.18686507"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67069"
                           xFract="0.98093234"
                           y3="2.82438"
                           yFract="0.31952771"
                           z3="3.06575"
                           zFract="0.37050458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34621"
                           xFract="0.1522994"
                           y3="4.29533"
                           yFract="0.48593919"
                           z3="4.3678"
                           zFract="0.52786101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.53804"
                           xFract="0.96592538"
                           y3="2.86714"
                           yFract="0.32436523"
                           z3="5.64611"
                           zFract="0.6823484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58796"
                           xFract="0.17964906"
                           y3="4.19073"
                           yFract="0.47410559"
                           z3="6.71053"
                           zFract="0.81098657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27804"
                           xFract="0.03145522"
                           y3="6.04386"
                           yFract="0.68375386"
                           z3="8.09729"
                           zFract="0.97858045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74294"
                           xFract="0.19718226"
                           y3="7.33342"
                           yFract="0.82964434"
                           z3="1.35389"
                           zFract="0.16362144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10533"
                           xFract="0.01191619"
                           y3="5.84608"
                           yFract="0.66137861"
                           z3="2.94508"
                           zFract="0.35592126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65383"
                           xFract="0.18710106"
                           y3="7.46589"
                           yFract="0.84463093"
                           z3="4.09985"
                           zFract="0.49547849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07653"
                           xFract="0.00865799"
                           y3="6.02817"
                           yFract="0.68197882"
                           z3="5.5102"
                           zFract="0.66592329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50899"
                           xFract="0.17071503"
                           y3="7.55381"
                           yFract="0.85457749"
                           z3="6.71951"
                           zFract="0.81207183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23381"
                           xFract="0.36584733"
                           y3="0.15668"
                           yFract="0.01772552"
                           z3="0.22262"
                           zFract="0.02690426"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71726"
                           xFract="0.53367297"
                           y3="2.01383"
                           yFract="0.22782858"
                           z3="1.23869"
                           zFract="0.1496992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80186"
                           xFract="0.31697997"
                           y3="0.21915"
                           yFract="0.02479287"
                           z3="2.67317"
                           zFract="0.32306017"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53532"
                           xFract="0.51308974"
                           y3="1.53748"
                           yFract="0.17393816"
                           z3="3.75208"
                           zFract="0.4534495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17203"
                           xFract="0.35885804"
                           y3="0.0358"
                           yFract="0.00405012"
                           z3="5.34517"
                           zFract="0.64597894"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44184"
                           xFract="0.50251416"
                           y3="1.51201"
                           yFract="0.17105669"
                           z3="6.81844"
                           zFract="0.8240278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87646"
                           xFract="0.32541962"
                           y3="2.88016"
                           yFract="0.32583821"
                           z3="8.26125"
                           zFract="0.99839548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19155"
                           xFract="0.47419836"
                           y3="4.41747"
                           yFract="0.49975713"
                           z3="1.44341"
                           zFract="0.17444019"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62089"
                           xFract="0.29650648"
                           y3="2.92954"
                           yFract="0.33142466"
                           z3="2.76171"
                           zFract="0.33376048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6013"
                           xFract="0.52055419"
                           y3="4.2651"
                           yFract="0.48251921"
                           z3="4.16623"
                           zFract="0.5035007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25651"
                           xFract="0.36841543"
                           y3="2.81027"
                           yFract="0.31793141"
                           z3="5.33454"
                           zFract="0.64469428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41678"
                           xFract="0.49967907"
                           y3="4.59635"
                           yFract="0.51999418"
                           z3="6.94997"
                           zFract="0.83992357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72125"
                           xFract="0.3078604"
                           y3="5.71959"
                           yFract="0.64706855"
                           z3="8.22789"
                           zFract="0.99436383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24576"
                           xFract="0.48033124"
                           y3="7.32887"
                           yFract="0.82912958"
                           z3="1.48813"
                           zFract="0.17984473"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83838"
                           xFract="0.32111155"
                           y3="5.70491"
                           yFract="0.64540777"
                           z3="2.9978"
                           zFract="0.36229263"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4127"
                           xFract="0.49921749"
                           y3="7.29568"
                           yFract="0.82537473"
                           z3="3.89241"
                           zFract="0.47040878"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04349"
                           xFract="0.34431605"
                           y3="5.85995"
                           yFract="0.66294775"
                           z3="5.45312"
                           zFract="0.65902501"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25562"
                           xFract="0.48144672"
                           y3="7.45451"
                           yFract="0.84334349"
                           z3="6.95742"
                           zFract="0.84082393"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72674"
                           xFract="0.64787744"
                           y3="0.01245"
                           yFract="0.00140849"
                           z3="0.03605"
                           zFract="0.00435674"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.44928"
                           xFract="0.84275181"
                           y3="1.57381"
                           yFract="0.17804824"
                           z3="1.3090"
                           zFract="0.15819636"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84814"
                           xFract="0.66161167"
                           y3="8.80954"
                           yFract="0.99664072"
                           z3="2.44764"
                           zFract="0.29580423"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32297"
                           xFract="0.82846211"
                           y3="1.29987"
                           yFract="0.14705687"
                           z3="4.18754"
                           zFract="0.50607608"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81936"
                           xFract="0.65835573"
                           y3="8.74263"
                           yFract="0.98907105"
                           z3="5.4821"
                           zFract="0.66252732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46017"
                           xFract="0.84398381"
                           y3="1.37542"
                           yFract="0.15560399"
                           z3="7.08676"
                           zFract="0.85645503"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03814"
                           xFract="0.68310674"
                           y3="3.19587"
                           yFract="0.36155511"
                           z3="8.23611"
                           zFract="0.99535724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59264"
                           xFract="0.85897041"
                           y3="4.43212"
                           yFract="0.50141452"
                           z3="1.26225"
                           zFract="0.15254649"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13839"
                           xFract="0.69444822"
                           y3="3.17067"
                           yFract="0.35870418"
                           z3="2.68534"
                           zFract="0.32453095"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43501"
                           xFract="0.84113741"
                           y3="4.33605"
                           yFract="0.49054593"
                           z3="4.2633"
                           zFract="0.51523189"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1208"
                           xFract="0.69245823"
                           y3="2.89695"
                           yFract="0.32773769"
                           z3="5.53091"
                           zFract="0.66842615"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34176"
                           xFract="0.83058786"
                           y3="4.79314"
                           yFract="0.54225743"
                           z3="6.8547"
                           zFract="0.82840992"/>
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                           id="a49"
                           x3="5.65246"
                           xFract="0.639474"
                           y3="5.82622"
                           yFract="0.65913181"
                           z3="0.33559"
                           zFract="0.040557"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42453"
                           xFract="0.83995179"
                           y3="7.2581"
                           yFract="0.82112323"
                           z3="1.28639"
                           zFract="0.15546388"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84796"
                           xFract="0.6615913"
                           y3="5.76245"
                           yFract="0.65191739"
                           z3="2.71196"
                           zFract="0.32774805"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2222"
                           xFract="0.8170618"
                           y3="7.23447"
                           yFract="0.81844993"
                           z3="4.1289"
                           zFract="0.49898927"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67743"
                           xFract="0.64229891"
                           y3="6.10587"
                           yFract="0.69076917"
                           z3="5.56951"
                           zFract="0.67309107"/>
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                           id="a54"
                           x3="7.19499"
                           xFract="0.81398347"
                           y3="7.14702"
                           yFract="0.80855653"
                           z3="7.06402"
                           zFract="0.85370684"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1;s8s10;s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6s22;s23;s6s12s24;s20;s2s4s8s10s22s26;;s4s6s10s12s22s24s27s28;s25s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9s37;s32s34;s9s11;s34s36;s7s11;s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s3s39s49;s26s28s32s34s44s45s46s49s50;s3s5s39s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.522">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.24482"
                           xFract="0.02769697"
                           y3="8.55052"
                           yFract="0.96733727"
                           z3="0.05561"
                           zFract="0.00672063"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27464"
                           xFract="0.14420255"
                           y3="1.54501"
                           yFract="0.17479004"
                           z3="1.36904"
                           zFract="0.16545236"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8349"
                           xFract="0.99950974"
                           y3="8.81145"
                           yFract="0.9968568"
                           z3="2.80163"
                           zFract="0.33858493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23344"
                           xFract="0.13954151"
                           y3="1.45731"
                           yFract="0.16486837"
                           z3="4.43784"
                           zFract="0.53632554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68815"
                           xFract="0.98290762"
                           y3="8.67553"
                           yFract="0.9814799"
                           z3="5.51208"
                           zFract="0.66615049"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57489"
                           xFract="0.17817043"
                           y3="1.41324"
                           yFract="0.15988264"
                           z3="6.80337"
                           zFract="0.82220655"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76298"
                           xFract="0.99137329"
                           y3="3.06879"
                           yFract="0.34717829"
                           z3="8.03924"
                           zFract="0.97156494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28544"
                           xFract="0.14542437"
                           y3="4.39131"
                           yFract="0.4967976"
                           z3="1.54956"
                           zFract="0.18726872"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66984"
                           xFract="0.98083618"
                           y3="2.81588"
                           yFract="0.31856608"
                           z3="3.06949"
                           zFract="0.37095657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34798"
                           xFract="0.15249965"
                           y3="4.31294"
                           yFract="0.48793145"
                           z3="4.36053"
                           zFract="0.52698241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.53151"
                           xFract="0.96518663"
                           y3="2.85254"
                           yFract="0.3227135"
                           z3="5.65762"
                           zFract="0.68373941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59037"
                           xFract="0.17992171"
                           y3="4.19221"
                           yFract="0.47427302"
                           z3="6.71411"
                           zFract="0.81141922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28546"
                           xFract="0.03229466"
                           y3="6.05943"
                           yFract="0.68551532"
                           z3="8.09719"
                           zFract="0.97856836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7397"
                           xFract="0.19681571"
                           y3="7.34348"
                           yFract="0.83078244"
                           z3="1.35559"
                           zFract="0.16382689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09726"
                           xFract="0.01100322"
                           y3="5.87172"
                           yFract="0.66427932"
                           z3="2.94308"
                           zFract="0.35567956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65865"
                           xFract="0.18764636"
                           y3="7.46764"
                           yFract="0.84482891"
                           z3="4.10127"
                           zFract="0.4956501"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07539"
                           xFract="0.00852902"
                           y3="6.02541"
                           yFract="0.68166657"
                           z3="5.50712"
                           zFract="0.66555106"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50026"
                           xFract="0.16972739"
                           y3="7.56063"
                           yFract="0.85534905"
                           z3="6.71605"
                           zFract="0.81165368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22586"
                           xFract="0.36494793"
                           y3="0.14427"
                           yFract="0.01632155"
                           z3="0.20058"
                           zFract="0.02424066"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.69975"
                           xFract="0.53169203"
                           y3="2.01124"
                           yFract="0.22753557"
                           z3="1.24403"
                           zFract="0.15034455"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79171"
                           xFract="0.31583168"
                           y3="0.2227"
                           yFract="0.02519449"
                           z3="2.68291"
                           zFract="0.32423728"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5428"
                           xFract="0.51393597"
                           y3="1.52942"
                           yFract="0.17302631"
                           z3="3.73147"
                           zFract="0.45095872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17045"
                           xFract="0.35867929"
                           y3="0.03106"
                           yFract="0.00351388"
                           z3="5.35667"
                           zFract="0.64736875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46013"
                           xFract="0.50458334"
                           y3="1.52737"
                           yFract="0.17279439"
                           z3="6.82553"
                           zFract="0.82488464"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88611"
                           xFract="0.32651134"
                           y3="2.87499"
                           yFract="0.32525332"
                           z3="8.26894"
                           zFract="0.99932483"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19521"
                           xFract="0.47461242"
                           y3="4.41559"
                           yFract="0.49954445"
                           z3="1.44611"
                           zFract="0.17476649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.60852"
                           xFract="0.29510704"
                           y3="2.93765"
                           yFract="0.33234217"
                           z3="2.77096"
                           zFract="0.33487837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58238"
                           xFract="0.51841373"
                           y3="4.25411"
                           yFract="0.48127589"
                           z3="4.1617"
                           zFract="0.50295324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26853"
                           xFract="0.36977528"
                           y3="2.80622"
                           yFract="0.31747323"
                           z3="5.32564"
                           zFract="0.64361869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41797"
                           xFract="0.4998137"
                           y3="4.5903"
                           yFract="0.51930973"
                           z3="6.95571"
                           zFract="0.84061727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71633"
                           xFract="0.3073038"
                           y3="5.71703"
                           yFract="0.64677893"
                           z3="8.23414"
                           zFract="0.99511916"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24655"
                           xFract="0.48042062"
                           y3="7.31054"
                           yFract="0.82705588"
                           z3="1.48568"
                           zFract="0.17954864"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84423"
                           xFract="0.32177338"
                           y3="5.68827"
                           yFract="0.64352526"
                           z3="3.00282"
                           zFract="0.36289931"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40569"
                           xFract="0.49842444"
                           y3="7.30603"
                           yFract="0.82654565"
                           z3="3.88779"
                           zFract="0.46985044"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02394"
                           xFract="0.34210432"
                           y3="5.86752"
                           yFract="0.66380416"
                           z3="5.43979"
                           zFract="0.65741404"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26362"
                           xFract="0.48235178"
                           y3="7.45324"
                           yFract="0.84319981"
                           z3="6.95209"
                           zFract="0.84017978"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73001"
                           xFract="0.64824738"
                           y3="0.01261"
                           yFract="0.00142659"
                           z3="0.03464"
                           zFract="0.00418634"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.45765"
                           xFract="0.84369872"
                           y3="1.59155"
                           yFract="0.1800552"
                           z3="1.30447"
                           zFract="0.1576489"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86097"
                           xFract="0.66306315"
                           y3="8.79835"
                           yFract="0.99537477"
                           z3="2.45531"
                           zFract="0.29673117"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32439"
                           xFract="0.82862275"
                           y3="1.27912"
                           yFract="0.14470938"
                           z3="4.17094"
                           zFract="0.50406992"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8147"
                           xFract="0.65782853"
                           y3="8.74564"
                           yFract="0.98941158"
                           z3="5.48859"
                           zFract="0.66331166"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46573"
                           xFract="0.84461283"
                           y3="1.36844"
                           yFract="0.15481433"
                           z3="7.10895"
                           zFract="0.85913675"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04066"
                           xFract="0.68339183"
                           y3="3.18579"
                           yFract="0.36041474"
                           z3="8.23539"
                           zFract="0.99527022"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.58333"
                           xFract="0.85791715"
                           y3="4.4409"
                           yFract="0.50240782"
                           z3="1.26806"
                           zFract="0.15324864"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14805"
                           xFract="0.69554108"
                           y3="3.17335"
                           yFract="0.35900737"
                           z3="2.68891"
                           zFract="0.32496239"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4162"
                           xFract="0.8390094"
                           y3="4.35047"
                           yFract="0.49217729"
                           z3="4.25549"
                           zFract="0.51428803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13148"
                           xFract="0.69366648"
                           y3="2.90389"
                           yFract="0.32852283"
                           z3="5.5197"
                           zFract="0.66707139"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.33254"
                           xFract="0.82954478"
                           y3="4.7846"
                           yFract="0.54129128"
                           z3="6.85817"
                           zFract="0.82882928"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.65587"
                           xFract="0.63985978"
                           y3="5.82385"
                           yFract="0.65886369"
                           z3="0.31926"
                           zFract="0.03858348"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42505"
                           xFract="0.84001062"
                           y3="7.25279"
                           yFract="0.8205225"
                           z3="1.29066"
                           zFract="0.15597992"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85011"
                           xFract="0.66183454"
                           y3="5.76872"
                           yFract="0.65262672"
                           z3="2.71871"
                           zFract="0.32856381"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22494"
                           xFract="0.81737178"
                           y3="7.25849"
                           yFract="0.82116736"
                           z3="4.13838"
                           zFract="0.50013495"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.67449"
                           xFract="0.6419663"
                           y3="6.10173"
                           yFract="0.6903008"
                           z3="5.57341"
                           zFract="0.67356239"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19732"
                           xFract="0.81424707"
                           y3="7.13602"
                           yFract="0.80731208"
                           z3="7.05744"
                           zFract="0.85291163"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.523">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.23668"
                           xFract="0.02677608"
                           y3="8.54839"
                           yFract="0.9670963"
                           z3="0.05455"
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                     <atom elementType="Cu"
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                           x3="1.27228"
                           xFract="0.14393556"
                           y3="1.53612"
                           yFract="0.1737843"
                           z3="1.35807"
                           zFract="0.16412661"/>
                     <atom elementType="Cu"
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                           x3="0.00461"
                           xFract="0.00052154"
                           y3="8.8017"
                           yFract="0.99575376"
                           z3="2.78943"
                           zFract="0.33711052"/>
                     <atom elementType="Cu"
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                           x3="1.24652"
                           xFract="0.14102128"
                           y3="1.4661"
                           yFract="0.1658628"
                           z3="4.4312"
                           zFract="0.53552308"/>
                     <atom elementType="Cu"
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                           x3="8.69721"
                           xFract="0.9839326"
                           y3="8.67314"
                           yFract="0.98120951"
                           z3="5.52349"
                           zFract="0.66752942"/>
                     <atom elementType="Cu"
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                           x3="1.56788"
                           xFract="0.17737737"
                           y3="1.42174"
                           yFract="0.16084426"
                           z3="6.80269"
                           zFract="0.82212437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77204"
                           xFract="0.99239827"
                           y3="3.06919"
                           yFract="0.34722355"
                           z3="8.05277"
                           zFract="0.97320008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28669"
                           xFract="0.14556579"
                           y3="4.39052"
                           yFract="0.49670823"
                           z3="1.55157"
                           zFract="0.18751163"/>
                     <atom elementType="Cu"
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                           x3="8.67016"
                           xFract="0.98087238"
                           y3="2.80786"
                           yFract="0.31765877"
                           z3="3.07143"
                           zFract="0.37119102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34985"
                           xFract="0.15271121"
                           y3="4.3300"
                           yFract="0.48986148"
                           z3="4.35275"
                           zFract="0.52604217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52642"
                           xFract="0.96461079"
                           y3="2.83822"
                           yFract="0.32109345"
                           z3="5.66915"
                           zFract="0.68513284"/>
                     <atom elementType="Cu"
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                           x3="1.59265"
                           xFract="0.18017965"
                           y3="4.19403"
                           yFract="0.47447892"
                           z3="6.71779"
                           zFract="0.81186396"/>
                     <atom elementType="Cu"
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                           xFract="0.03307413"
                           y3="6.07367"
                           yFract="0.68712632"
                           z3="8.09769"
                           zFract="0.97862879"/>
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                           xFract="0.19639259"
                           y3="7.35316"
                           yFract="0.83187756"
                           z3="1.3586"
                           zFract="0.16419066"/>
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                           x3="0.08867"
                           xFract="0.01003141"
                           y3="5.89833"
                           yFract="0.66728976"
                           z3="2.94067"
                           zFract="0.3553883"/>
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                           y3="7.46941"
                           yFract="0.84502915"
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                           y3="6.02271"
                           yFract="0.68136112"
                           z3="5.50393"
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                           xFract="0.16902936"
                           y3="7.56702"
                           yFract="0.85607197"
                           z3="6.71229"
                           zFract="0.81119927"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21647"
                           xFract="0.36388562"
                           y3="0.13308"
                           yFract="0.0150556"
                           z3="0.17804"
                           zFract="0.02151664"/>
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                           xFract="0.52953121"
                           y3="2.00596"
                           yFract="0.22693823"
                           z3="1.25066"
                           zFract="0.15114581"/>
                     <atom elementType="Cu"
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                           x3="2.78222"
                           xFract="0.31475806"
                           y3="0.22666"
                           yFract="0.02564249"
                           z3="2.69308"
                           zFract="0.32546635"/>
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                           x3="4.55085"
                           xFract="0.51484668"
                           y3="1.52154"
                           yFract="0.17213483"
                           z3="3.71166"
                           zFract="0.44856463"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16872"
                           xFract="0.35848357"
                           y3="0.02714"
                           yFract="0.0030704"
                           z3="5.36792"
                           zFract="0.64872835"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.50674756"
                           y3="1.54266"
                           yFract="0.17452418"
                           z3="6.83347"
                           zFract="0.82584422"/>
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                           y3="2.87028"
                           yFract="0.32472046"
                           z3="0.00211"
                           zFract="0.000255"/>
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                           xFract="0.47500046"
                           y3="4.41302"
                           yFract="0.4992537"
                           z3="1.4492"
                           zFract="0.17513993"/>
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                           xFract="0.2938705"
                           y3="2.94508"
                           yFract="0.33318274"
                           z3="2.7810"
                           zFract="0.33609173"/>
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                           xFract="0.51626875"
                           y3="4.24405"
                           yFract="0.48013779"
                           z3="4.15679"
                           zFract="0.50235985"/>
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                           xFract="0.37092696"
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                           yFract="0.31702636"
                           z3="5.31734"
                           zFract="0.64261561"/>
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                           xFract="0.49993815"
                           y3="4.58266"
                           yFract="0.51844541"
                           z3="6.96106"
                           zFract="0.84126383"/>
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                           xFract="0.30682977"
                           y3="5.71482"
                           yFract="0.64652891"
                           z3="8.24015"
                           zFract="0.99584548"/>
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                           yFract="0.82489732"
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6s22;s23;s2s20;s20s25;s2s4s8s10s22s26;;s4s6s10s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9s37;s32s34;s9s11;s34s36;s7s11;s24s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s35s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.524">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.22683"
                           xFract="0.02566173"
                           y3="8.54816"
                           yFract="0.96707028"
                           z3="0.05361"
                           zFract="0.00647892"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2695"
                           xFract="0.14362105"
                           y3="1.52741"
                           yFract="0.17279892"
                           z3="1.34638"
                           zFract="0.16271384"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01355"
                           xFract="0.00153294"
                           y3="8.79143"
                           yFract="0.9945919"
                           z3="2.77676"
                           zFract="0.33557932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.26077"
                           xFract="0.14263341"
                           y3="1.47458"
                           yFract="0.16682216"
                           z3="4.42356"
                           zFract="0.53459976"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7056"
                           xFract="0.98488178"
                           y3="8.67084"
                           yFract="0.98094931"
                           z3="5.5352"
                           zFract="0.66894461"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56064"
                           xFract="0.1765583"
                           y3="1.43003"
                           yFract="0.16178213"
                           z3="6.80276"
                           zFract="0.82213283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78215"
                           xFract="0.99354203"
                           y3="3.06969"
                           yFract="0.34728011"
                           z3="8.0671"
                           zFract="0.9749319"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28762"
                           xFract="0.145671"
                           y3="4.38965"
                           yFract="0.4966098"
                           z3="1.55229"
                           zFract="0.18759865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.6716"
                           xFract="0.98103529"
                           y3="2.80053"
                           yFract="0.31682951"
                           z3="3.0717"
                           zFract="0.37122365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35163"
                           xFract="0.15291258"
                           y3="4.34636"
                           yFract="0.49171232"
                           z3="4.3446"
                           zFract="0.52505722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52274"
                           xFract="0.96419446"
                           y3="2.82435"
                           yFract="0.31952431"
                           z3="5.68042"
                           zFract="0.68649486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59481"
                           xFract="0.18042402"
                           y3="4.19611"
                           yFract="0.47471424"
                           z3="6.72149"
                           zFract="0.81231112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29862"
                           xFract="0.03378347"
                           y3="6.08641"
                           yFract="0.68856762"
                           z3="8.09878"
                           zFract="0.97876052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73181"
                           xFract="0.1959231"
                           y3="7.36241"
                           yFract="0.83292403"
                           z3="1.36293"
                           zFract="0.16471395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07966"
                           xFract="0.00901209"
                           y3="5.92573"
                           yFract="0.67038958"
                           z3="2.93783"
                           zFract="0.35504508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66595"
                           xFract="0.18847222"
                           y3="7.47119"
                           yFract="0.84523053"
                           z3="4.10479"
                           zFract="0.4960755"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07323"
                           xFract="0.00828465"
                           y3="6.02009"
                           yFract="0.68106471"
                           z3="5.50072"
                           zFract="0.6647776"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49064"
                           xFract="0.16863906"
                           y3="7.57289"
                           yFract="0.85673605"
                           z3="6.70832"
                           zFract="0.81071948"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20574"
                           xFract="0.36267172"
                           y3="0.12308"
                           yFract="0.01392428"
                           z3="0.15518"
                           zFract="0.01875394"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.66031"
                           xFract="0.5272301"
                           y3="1.99807"
                           yFract="0.22604562"
                           z3="1.25855"
                           zFract="0.15209933"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.77346"
                           xFract="0.31376703"
                           y3="0.23103"
                           yFract="0.02613688"
                           z3="2.7035"
                           zFract="0.32672564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5594"
                           xFract="0.51581396"
                           y3="1.51389"
                           yFract="0.17126938"
                           z3="3.69283"
                           zFract="0.44628897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16689"
                           xFract="0.35827654"
                           y3="0.02418"
                           yFract="0.00273553"
                           z3="5.37892"
                           zFract="0.65005773"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49912"
                           xFract="0.50899436"
                           y3="1.55782"
                           yFract="0.17623926"
                           z3="6.84217"
                           zFract="0.82689564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90431"
                           xFract="0.32857034"
                           y3="2.8661"
                           yFract="0.32424757"
                           z3="0.0097"
                           zFract="0.00117227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20194"
                           xFract="0.4753738"
                           y3="4.40983"
                           yFract="0.49889281"
                           z3="1.45263"
                           zFract="0.17555445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58815"
                           xFract="0.29280254"
                           y3="2.95169"
                           yFract="0.33393054"
                           z3="2.79173"
                           zFract="0.33738848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54469"
                           xFract="0.51414978"
                           y3="4.23509"
                           yFract="0.47912412"
                           z3="4.15144"
                           zFract="0.50171329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28695"
                           xFract="0.37185917"
                           y3="2.79824"
                           yFract="0.31657044"
                           z3="5.30981"
                           zFract="0.64170559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41994"
                           xFract="0.50003657"
                           y3="4.57352"
                           yFract="0.51741138"
                           z3="6.96588"
                           zFract="0.84184634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70876"
                           xFract="0.30644739"
                           y3="5.71299"
                           yFract="0.64632188"
                           z3="8.24588"
                           zFract="0.99653797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24699"
                           xFract="0.48047039"
                           y3="7.27189"
                           yFract="0.82268332"
                           z3="1.48029"
                           zFract="0.17889724"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85586"
                           xFract="0.3230891"
                           y3="5.65468"
                           yFract="0.63972515"
                           z3="3.00988"
                           zFract="0.36375253"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39136"
                           xFract="0.49680326"
                           y3="7.3295"
                           yFract="0.82920086"
                           z3="3.8806"
                           zFract="0.46898151"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98412"
                           xFract="0.33759941"
                           y3="5.88293"
                           yFract="0.66554753"
                           z3="5.41472"
                           zFract="0.65438426"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27932"
                           xFract="0.48412795"
                           y3="7.44791"
                           yFract="0.84259682"
                           z3="6.94329"
                           zFract="0.83911627"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73895"
                           xFract="0.64925878"
                           y3="0.01247"
                           yFract="0.00141076"
                           z3="0.03172"
                           zFract="0.00383345"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4743"
                           xFract="0.84558237"
                           y3="1.62436"
                           yFract="0.18376707"
                           z3="1.29576"
                           zFract="0.15659627"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88874"
                           xFract="0.66620482"
                           y3="8.77646"
                           yFract="0.99289831"
                           z3="2.47293"
                           zFract="0.2988606"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32372"
                           xFract="0.82854695"
                           y3="1.23655"
                           yFract="0.13989335"
                           z3="4.13669"
                           zFract="0.49993071"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80515"
                           xFract="0.65674812"
                           y3="8.75246"
                           yFract="0.99018314"
                           z3="5.50255"
                           zFract="0.66499876"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47354"
                           xFract="0.84549639"
                           y3="1.34975"
                           yFract="0.15269989"
                           z3="7.15216"
                           zFract="0.86435881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04769"
                           xFract="0.68418715"
                           y3="3.16727"
                           yFract="0.35831953"
                           z3="8.22907"
                           zFract="0.99450643"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56605"
                           xFract="0.85596223"
                           y3="4.46273"
                           yFract="0.50487749"
                           z3="1.28157"
                           zFract="0.15488137"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16631"
                           xFract="0.69760687"
                           y3="3.17661"
                           yFract="0.35937618"
                           z3="2.69616"
                           zFract="0.32583858"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37825"
                           xFract="0.83471604"
                           y3="4.38835"
                           yFract="0.49646273"
                           z3="4.2402"
                           zFract="0.51244019"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14736"
                           xFract="0.69546302"
                           y3="2.91598"
                           yFract="0.3298906"
                           z3="5.50027"
                           zFract="0.66472322"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3136"
                           xFract="0.82740206"
                           y3="4.76426"
                           yFract="0.53899017"
                           z3="6.86554"
                           zFract="0.82971997"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.66593"
                           xFract="0.64099789"
                           y3="5.8205"
                           yFract="0.6584847"
                           z3="0.2820"
                           zFract="0.0340805"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42622"
                           xFract="0.84014298"
                           y3="7.24173"
                           yFract="0.81927126"
                           z3="1.3012"
                           zFract="0.15725371"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85672"
                           xFract="0.66258234"
                           y3="5.78116"
                           yFract="0.65403409"
                           z3="2.73294"
                           zFract="0.33028354"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23102"
                           xFract="0.81805962"
                           y3="7.30758"
                           yFract="0.826721"
                           z3="4.15509"
                           zFract="0.5021544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66888"
                           xFract="0.64133163"
                           y3="6.09049"
                           yFract="0.6890292"
                           z3="5.57857"
                           zFract="0.67418599"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20259"
                           xFract="0.81484328"
                           y3="7.1199"
                           yFract="0.80548839"
                           z3="7.0443"
                           zFract="0.85132362"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6s22;s23;s2s20;s20s25;s2s4s8s10s22s26;;s4s6s10s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9s37;s32s34;s9s11;s34s36;s7s11;s24s30s42;s9;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.525">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.21535"
                           xFract="0.02436297"
                           y3="8.54979"
                           yFract="0.96725468"
                           z3="0.05277"
                           zFract="0.0063774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26643"
                           xFract="0.14327374"
                           y3="1.51899"
                           yFract="0.17184635"
                           z3="1.33407"
                           zFract="0.16122614"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02247"
                           xFract="0.00254208"
                           y3="8.78072"
                           yFract="0.99338025"
                           z3="2.7637"
                           zFract="0.33400098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27603"
                           xFract="0.1443598"
                           y3="1.48263"
                           yFract="0.16773287"
                           z3="4.4151"
                           zFract="0.53357735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71324"
                           xFract="0.98574611"
                           y3="8.66886"
                           yFract="0.98072531"
                           z3="5.54703"
                           zFract="0.6703743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55323"
                           xFract="0.17571999"
                           y3="1.43811"
                           yFract="0.16269623"
                           z3="6.80356"
                           zFract="0.82222951"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79321"
                           xFract="0.99479327"
                           y3="3.07037"
                           yFract="0.34735704"
                           z3="8.08211"
                           zFract="0.9767459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28811"
                           xFract="0.14572644"
                           y3="4.3888"
                           yFract="0.49651364"
                           z3="1.55179"
                           zFract="0.18753822"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67408"
                           xFract="0.98131586"
                           y3="2.79405"
                           yFract="0.31609641"
                           z3="3.07049"
                           zFract="0.37107742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35312"
                           xFract="0.15308115"
                           y3="4.36184"
                           yFract="0.4934636"
                           z3="4.33621"
                           zFract="0.52404327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52044"
                           xFract="0.96393426"
                           y3="2.81107"
                           yFract="0.31802192"
                           z3="5.69121"
                           zFract="0.68779886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59684"
                           xFract="0.18065367"
                           y3="4.1984"
                           yFract="0.47497331"
                           z3="6.72513"
                           zFract="0.81275102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3042"
                           xFract="0.03441475"
                           y3="6.09749"
                           yFract="0.68982113"
                           z3="8.10043"
                           zFract="0.97895992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72734"
                           xFract="0.1954174"
                           y3="7.37115"
                           yFract="0.8339128"
                           z3="1.36856"
                           zFract="0.16539435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07033"
                           xFract="0.00795657"
                           y3="5.9537"
                           yFract="0.67355388"
                           z3="2.93454"
                           zFract="0.35464748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66836"
                           xFract="0.18874487"
                           y3="7.47294"
                           yFract="0.84542851"
                           z3="4.10677"
                           zFract="0.49631479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0721"
                           xFract="0.00815682"
                           y3="6.01754"
                           yFract="0.68077622"
                           z3="5.49754"
                           zFract="0.66439329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48999"
                           xFract="0.16856552"
                           y3="7.57813"
                           yFract="0.85732886"
                           z3="6.70424"
                           zFract="0.8102264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1938"
                           xFract="0.36132092"
                           y3="0.11425"
                           yFract="0.01292533"
                           z3="0.13217"
                           zFract="0.01597312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63908"
                           xFract="0.52482831"
                           y3="1.9877"
                           yFract="0.22487244"
                           z3="1.2676"
                           zFract="0.15319305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76549"
                           xFract="0.31286536"
                           y3="0.23579"
                           yFract="0.02667539"
                           z3="2.71401"
                           zFract="0.3279958"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56838"
                           xFract="0.51682988"
                           y3="1.50652"
                           yFract="0.17043559"
                           z3="3.67516"
                           zFract="0.4441535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16501"
                           xFract="0.35806385"
                           y3="0.02231"
                           yFract="0.00252397"
                           z3="5.38966"
                           zFract="0.65135569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51956"
                           xFract="0.51130678"
                           y3="1.57283"
                           yFract="0.17793737"
                           z3="6.85157"
                           zFract="0.82803165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91248"
                           xFract="0.32949463"
                           y3="2.86251"
                           yFract="0.32384143"
                           z3="0.01702"
                           zFract="0.00205692"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20521"
                           xFract="0.47574374"
                           y3="4.40608"
                           yFract="0.49846856"
                           z3="1.45632"
                           zFract="0.1760004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58025"
                           xFract="0.29190879"
                           y3="2.95737"
                           yFract="0.33457313"
                           z3="2.8030"
                           zFract="0.33875049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52645"
                           xFract="0.51208626"
                           y3="4.22734"
                           yFract="0.47824735"
                           z3="4.14556"
                           zFract="0.50100267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29315"
                           xFract="0.37256058"
                           y3="2.79397"
                           yFract="0.31608736"
                           z3="5.30321"
                           zFract="0.64090796"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42045"
                           xFract="0.50009427"
                           y3="4.56293"
                           yFract="0.51621331"
                           z3="6.97006"
                           zFract="0.8423515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70625"
                           xFract="0.30616342"
                           y3="5.71158"
                           yFract="0.64616236"
                           z3="8.25134"
                           zFract="0.99719782"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24657"
                           xFract="0.48042288"
                           y3="7.25205"
                           yFract="0.82043879"
                           z3="1.47729"
                           zFract="0.17853468"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8616"
                           xFract="0.32373848"
                           y3="5.63824"
                           yFract="0.63786526"
                           z3="3.0117"
                           zFract="0.36397248"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3841"
                           xFract="0.49598192"
                           y3="7.34243"
                           yFract="0.83066365"
                           z3="3.87812"
                           zFract="0.46868179"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96437"
                           xFract="0.33536505"
                           y3="5.89063"
                           yFract="0.66641864"
                           z3="5.4035"
                           zFract="0.65302829"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28692"
                           xFract="0.48498775"
                           y3="7.44372"
                           yFract="0.84212279"
                           z3="6.93987"
                           zFract="0.83870296"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74446"
                           xFract="0.64988214"
                           y3="0.01208"
                           yFract="0.00136663"
                           z3="0.03044"
                           zFract="0.00367876"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4824"
                           xFract="0.84649874"
                           y3="1.63914"
                           yFract="0.18543916"
                           z3="1.29186"
                           zFract="0.15612494"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90347"
                           xFract="0.66787126"
                           y3="8.76574"
                           yFract="0.99168553"
                           z3="2.48244"
                           zFract="0.30000991"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32176"
                           xFract="0.82832522"
                           y3="1.21498"
                           yFract="0.13745309"
                           z3="4.11936"
                           zFract="0.49783633"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80031"
                           xFract="0.65620056"
                           y3="8.75632"
                           yFract="0.99061983"
                           z3="5.50997"
                           zFract="0.66589549"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47585"
                           xFract="0.84575772"
                           y3="1.33823"
                           yFract="0.15139661"
                           z3="7.17279"
                           zFract="0.866852"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05194"
                           xFract="0.68466796"
                           y3="3.15872"
                           yFract="0.35735225"
                           z3="8.22389"
                           zFract="0.99388041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55828"
                           xFract="0.85508319"
                           y3="4.47565"
                           yFract="0.50633915"
                           z3="1.28906"
                           zFract="0.15578655"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17453"
                           xFract="0.69853681"
                           y3="3.17697"
                           yFract="0.35941691"
                           z3="2.69966"
                           zFract="0.32626156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35986"
                           xFract="0.83263554"
                           y3="4.41139"
                           yFract="0.49906929"
                           z3="4.23295"
                           zFract="0.511564"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15246"
                           xFract="0.69603999"
                           y3="2.92087"
                           yFract="0.33044381"
                           z3="5.49202"
                           zFract="0.66372618"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30421"
                           xFract="0.82633975"
                           y3="4.75259"
                           yFract="0.53766992"
                           z3="6.86935"
                           zFract="0.83018042"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67247"
                           xFract="0.64173777"
                           y3="5.8195"
                           yFract="0.65837157"
                           z3="0.26157"
                           zFract="0.03161148"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42679"
                           xFract="0.84020747"
                           y3="7.23598"
                           yFract="0.81862075"
                           z3="1.30726"
                           zFract="0.15798608"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86102"
                           xFract="0.66306881"
                           y3="5.78731"
                           yFract="0.65472985"
                           z3="2.74027"
                           zFract="0.3311694"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23422"
                           xFract="0.81842164"
                           y3="7.33232"
                           yFract="0.82951989"
                           z3="4.16233"
                           zFract="0.50302938"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66618"
                           xFract="0.64102617"
                           y3="6.08342"
                           yFract="0.68822936"
                           z3="5.57954"
                           zFract="0.67430322"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20551"
                           xFract="0.81517362"
                           y3="7.11486"
                           yFract="0.80491821"
                           z3="7.03782"
                           zFract="0.85054049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6s22;s23;s2s20;s20s25;s2s4s8s10s22s26;s27;s4s6s10s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s28s30s33s34;s31s35;s19s20;s9;s32s34;s9s11;s34s36;s7s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.526">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.20231"
                           xFract="0.02288773"
                           y3="8.5532"
                           yFract="0.96764046"
                           z3="0.05201"
                           zFract="0.00628556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2632"
                           xFract="0.14290832"
                           y3="1.51092"
                           yFract="0.17093337"
                           z3="1.32126"
                           zFract="0.15967802"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03134"
                           xFract="0.00354556"
                           y3="8.76966"
                           yFract="0.99212901"
                           z3="2.75033"
                           zFract="0.33238518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29213"
                           xFract="0.14618123"
                           y3="1.49016"
                           yFract="0.16858475"
                           z3="4.40595"
                           zFract="0.53247154"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72002"
                           xFract="0.98651314"
                           y3="8.66743"
                           yFract="0.98056353"
                           z3="5.55883"
                           zFract="0.67180036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5457"
                           xFract="0.1748681"
                           y3="1.44597"
                           yFract="0.16358545"
                           z3="6.80509"
                           zFract="0.82241441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8051"
                           xFract="0.99613841"
                           y3="3.0713"
                           yFract="0.34746225"
                           z3="8.09763"
                           zFract="0.97862153"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28807"
                           xFract="0.14572191"
                           y3="4.38806"
                           yFract="0.49642992"
                           z3="1.55012"
                           zFract="0.1873364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67749"
                           xFract="0.98170164"
                           y3="2.78858"
                           yFract="0.31547758"
                           z3="3.06798"
                           zFract="0.37077408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35414"
                           xFract="0.15319654"
                           y3="4.37629"
                           yFract="0.49509836"
                           z3="4.32769"
                           zFract="0.5230136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.51942"
                           xFract="0.96381886"
                           y3="2.79849"
                           yFract="0.31659872"
                           z3="5.70132"
                           zFract="0.68902068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59873"
                           xFract="0.18086749"
                           y3="4.20084"
                           yFract="0.47524935"
                           z3="6.72864"
                           zFract="0.81317521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30902"
                           xFract="0.03496004"
                           y3="6.10683"
                           yFract="0.69087778"
                           z3="8.10262"
                           zFract="0.97922459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72264"
                           xFract="0.19488568"
                           y3="7.37933"
                           yFract="0.83483822"
                           z3="1.37541"
                           zFract="0.1662222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06079"
                           xFract="0.00687729"
                           y3="5.98201"
                           yFract="0.67675664"
                           z3="2.93079"
                           zFract="0.35419428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66991"
                           xFract="0.18892023"
                           y3="7.47467"
                           yFract="0.84562423"
                           z3="4.10881"
                           zFract="0.49656133"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07088"
                           xFract="0.00801879"
                           y3="6.01507"
                           yFract="0.68049679"
                           z3="5.49447"
                           zFract="0.66402227"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4922"
                           xFract="0.16881554"
                           y3="7.58268"
                           yFract="0.85784361"
                           z3="6.7002"
                           zFract="0.80973816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18078"
                           xFract="0.35984794"
                           y3="0.10656"
                           yFract="0.01205534"
                           z3="0.10918"
                           zFract="0.01319471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61733"
                           xFract="0.52236769"
                           y3="1.97497"
                           yFract="0.22343227"
                           z3="1.2777"
                           zFract="0.15441367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.75838"
                           xFract="0.31206099"
                           y3="0.24093"
                           yFract="0.02725689"
                           z3="2.72443"
                           zFract="0.32925509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57772"
                           xFract="0.51788653"
                           y3="1.49949"
                           yFract="0.16964027"
                           z3="3.65884"
                           zFract="0.44218118"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16313"
                           xFract="0.35785116"
                           y3="0.02161"
                           yFract="0.00244478"
                           z3="5.40015"
                           zFract="0.65262343"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54042"
                           xFract="0.51366671"
                           y3="1.58762"
                           yFract="0.1796106"
                           z3="6.86158"
                           zFract="0.82924139"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91981"
                           xFract="0.33032389"
                           y3="2.85957"
                           yFract="0.32350882"
                           z3="0.02396"
                           zFract="0.00289563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20857"
                           xFract="0.47612386"
                           y3="4.40184"
                           yFract="0.49798888"
                           z3="1.46019"
                           zFract="0.1764681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5739"
                           xFract="0.29119041"
                           y3="2.96202"
                           yFract="0.33509919"
                           z3="2.81465"
                           zFract="0.34015843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50898"
                           xFract="0.51010984"
                           y3="4.22093"
                           yFract="0.47752217"
                           z3="4.13909"
                           zFract="0.50022076"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29728"
                           xFract="0.37302782"
                           y3="2.7893"
                           yFract="0.31555904"
                           z3="5.29771"
                           zFract="0.64024327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.4205"
                           xFract="0.50009992"
                           y3="4.55097"
                           yFract="0.51486025"
                           z3="6.9735"
                           zFract="0.84276724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70466"
                           xFract="0.30598354"
                           y3="5.71061"
                           yFract="0.64605262"
                           z3="8.2565"
                           zFract="0.99782142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24569"
                           xFract="0.48032332"
                           y3="7.23217"
                           yFract="0.81818972"
                           z3="1.47404"
                           zFract="0.17814191"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86724"
                           xFract="0.32437654"
                           y3="5.62236"
                           yFract="0.63606873"
                           z3="3.01226"
                           zFract="0.36404016"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3768"
                           xFract="0.49515606"
                           y3="7.3560"
                           yFract="0.83219886"
                           z3="3.8764"
                           zFract="0.46847393"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94504"
                           xFract="0.33317821"
                           y3="5.89824"
                           yFract="0.66727958"
                           z3="5.39345"
                           zFract="0.65181372"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29429"
                           xFract="0.48582154"
                           y3="7.43846"
                           yFract="0.84152772"
                           z3="6.93716"
                           zFract="0.83837545"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75051"
                           xFract="0.65056659"
                           y3="0.01141"
                           yFract="0.00129084"
                           z3="0.02945"
                           zFract="0.00355912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49024"
                           xFract="0.84738569"
                           y3="1.65266"
                           yFract="0.1869687"
                           z3="1.28847"
                           zFract="0.15571525"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91861"
                           xFract="0.66958408"
                           y3="8.75515"
                           yFract="0.99048747"
                           z3="2.49214"
                           zFract="0.30118218"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31883"
                           xFract="0.82799374"
                           y3="1.19346"
                           yFract="0.13501849"
                           z3="4.10212"
                           zFract="0.49575283"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79546"
                           xFract="0.65565187"
                           y3="8.76052"
                           yFract="0.99109499"
                           z3="5.51765"
                           zFract="0.66682364"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47717"
                           xFract="0.84590706"
                           y3="1.32546"
                           yFract="0.14995192"
                           z3="7.19252"
                           zFract="0.86923643"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05645"
                           xFract="0.68517819"
                           y3="3.15053"
                           yFract="0.3564257"
                           z3="8.21768"
                           zFract="0.99312992"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55117"
                           xFract="0.85427882"
                           y3="4.48978"
                           yFract="0.50793771"
                           z3="1.2969"
                           zFract="0.15673404"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18193"
                           xFract="0.69937399"
                           y3="3.17636"
                           yFract="0.3593479"
                           z3="2.70296"
                           zFract="0.32666038"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3423"
                           xFract="0.83064895"
                           y3="4.43682"
                           yFract="0.50194624"
                           z3="4.22612"
                           zFract="0.51073858"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1557"
                           xFract="0.69640654"
                           y3="2.92486"
                           yFract="0.33089521"
                           z3="5.48468"
                           zFract="0.66283912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29509"
                           xFract="0.82530799"
                           y3="4.74009"
                           yFract="0.53625577"
                           z3="6.87317"
                           zFract="0.83064207"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.67989"
                           xFract="0.64257721"
                           y3="5.81894"
                           yFract="0.65830821"
                           z3="0.24027"
                           zFract="0.02903731"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42728"
                           xFract="0.8402629"
                           y3="7.2301"
                           yFract="0.81795554"
                           z3="1.31369"
                           zFract="0.15876316"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86582"
                           xFract="0.66361184"
                           y3="5.79345"
                           yFract="0.65542448"
                           z3="2.74766"
                           zFract="0.3320625"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23744"
                           xFract="0.81878593"
                           y3="7.35693"
                           yFract="0.83230407"
                           z3="4.16886"
                           zFract="0.50381855"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66353"
                           xFract="0.64072637"
                           y3="6.07544"
                           yFract="0.68732657"
                           z3="5.57928"
                           zFract="0.6742718"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20863"
                           xFract="0.8155266"
                           y3="7.11185"
                           yFract="0.80457768"
                           z3="7.03142"
                           zFract="0.84976703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6s22;s23;s2s20;s20s25;s2s4s8s10s22s26;s27;s4s6s10s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s27s28s32;s32s33;s10s12s16s18s28s30s33s34;s35;s19s20;s9;s32s34;s9s11;s34s36;s7s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s42s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s41s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.527">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.18786"
                           xFract="0.02125297"
                           y3="8.55823"
                           yFract="0.96820952"
                           z3="0.05128"
                           zFract="0.00619733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25994"
                           xFract="0.14253951"
                           y3="1.50327"
                           yFract="0.17006791"
                           z3="1.30808"
                           zFract="0.15808518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04012"
                           xFract="0.00453886"
                           y3="8.75837"
                           yFract="0.99085175"
                           z3="2.73676"
                           zFract="0.3307452"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30885"
                           xFract="0.14807279"
                           y3="1.49707"
                           yFract="0.1693665"
                           z3="4.39631"
                           zFract="0.53130652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72589"
                           xFract="0.98717723"
                           y3="8.66673"
                           yFract="0.98048434"
                           z3="5.57045"
                           zFract="0.67320467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5381"
                           xFract="0.1740083"
                           y3="1.45357"
                           yFract="0.16444525"
                           z3="6.8073"
                           zFract="0.8226815"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81769"
                           xFract="0.99756274"
                           y3="3.07255"
                           yFract="0.34760367"
                           z3="8.11352"
                           zFract="0.98054189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28746"
                           xFract="0.1456529"
                           y3="4.38749"
                           yFract="0.49636544"
                           z3="1.54739"
                           zFract="0.18700647"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68171"
                           xFract="0.98217905"
                           y3="2.78424"
                           yFract="0.31498659"
                           z3="3.06436"
                           zFract="0.37033659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35452"
                           xFract="0.15323953"
                           y3="4.38959"
                           yFract="0.49660301"
                           z3="4.31915"
                           zFract="0.52198152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.51961"
                           xFract="0.96384036"
                           y3="2.78669"
                           yFract="0.31526376"
                           z3="5.71058"
                           zFract="0.69013978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60046"
                           xFract="0.18106321"
                           y3="4.20339"
                           yFract="0.47553784"
                           z3="6.73194"
                           zFract="0.81357403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31302"
                           xFract="0.03541257"
                           y3="6.11435"
                           yFract="0.69172853"
                           z3="8.1053"
                           zFract="0.97954848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7178"
                           xFract="0.19433812"
                           y3="7.38693"
                           yFract="0.83569803"
                           z3="1.38341"
                           zFract="0.16718902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05117"
                           xFract="0.00578896"
                           y3="6.01045"
                           yFract="0.67997412"
                           z3="2.92659"
                           zFract="0.3536867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6706"
                           xFract="0.18899829"
                           y3="7.47637"
                           yFract="0.84581655"
                           z3="4.11086"
                           zFract="0.49680908"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06954"
                           xFract="0.0078672"
                           y3="6.0127"
                           yFract="0.68022866"
                           z3="5.4916"
                           zFract="0.66367542"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49725"
                           xFract="0.16938686"
                           y3="7.58645"
                           yFract="0.85827012"
                           z3="6.69636"
                           zFract="0.80927408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16683"
                           xFract="0.35826975"
                           y3="0.09995"
                           yFract="0.01130754"
                           z3="0.08635"
                           zFract="0.01043564"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59542"
                           xFract="0.51988897"
                           y3="1.96005"
                           yFract="0.22174434"
                           z3="1.28868"
                           zFract="0.15574063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.75216"
                           xFract="0.31135731"
                           y3="0.24642"
                           yFract="0.02787798"
                           z3="2.73462"
                           zFract="0.33048658"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58734"
                           xFract="0.51897486"
                           y3="1.49282"
                           yFract="0.16888568"
                           z3="3.64408"
                           zFract="0.4403974"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16132"
                           xFract="0.3576464"
                           y3="0.02217"
                           yFract="0.00250814"
                           z3="5.41039"
                           zFract="0.65386097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56153"
                           xFract="0.51605493"
                           y3="1.60215"
                           yFract="0.1812544"
                           z3="6.8721"
                           zFract="0.83051276"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92615"
                           xFract="0.33104115"
                           y3="2.85735"
                           yFract="0.32325767"
                           z3="0.03038"
                           zFract="0.00367151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21215"
                           xFract="0.47652888"
                           y3="4.39716"
                           yFract="0.49745942"
                           z3="1.46417"
                           zFract="0.17694909"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5691"
                           xFract="0.29064737"
                           y3="2.96555"
                           yFract="0.33549855"
                           z3="2.8265"
                           zFract="0.34159054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49252"
                           xFract="0.50824769"
                           y3="4.21592"
                           yFract="0.47695538"
                           z3="4.1320"
                           zFract="0.49936391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29931"
                           xFract="0.37325748"
                           y3="2.78407"
                           yFract="0.31496736"
                           z3="5.29344"
                           zFract="0.63972723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41999"
                           xFract="0.50004223"
                           y3="4.53773"
                           yFract="0.51336239"
                           z3="6.97612"
                           zFract="0.84308387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70402"
                           xFract="0.30591114"
                           y3="5.71011"
                           yFract="0.64599606"
                           z3="8.26135"
                           zFract="0.99840756"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24437"
                           xFract="0.48017399"
                           y3="7.21246"
                           yFract="0.81595989"
                           z3="1.47053"
                           zFract="0.17771772"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87278"
                           xFract="0.32500329"
                           y3="5.60732"
                           yFract="0.63436722"
                           z3="3.01147"
                           zFract="0.36394468"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36951"
                           xFract="0.49433132"
                           y3="7.3701"
                           yFract="0.83379402"
                           z3="3.87546"
                           zFract="0.46836032"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92636"
                           xFract="0.33106491"
                           y3="5.90571"
                           yFract="0.66812467"
                           z3="5.3848"
                           zFract="0.65076834"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30138"
                           xFract="0.48662364"
                           y3="7.43211"
                           yFract="0.84080933"
                           z3="6.93516"
                           zFract="0.83813374"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75697"
                           xFract="0.65129742"
                           y3="0.0104"
                           yFract="0.00117657"
                           z3="0.02885"
                           zFract="0.0034866"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49771"
                           xFract="0.84823079"
                           y3="1.66481"
                           yFract="0.18834325"
                           z3="1.28572"
                           zFract="0.15538291"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93399"
                           xFract="0.67132405"
                           y3="8.74468"
                           yFract="0.98930298"
                           z3="2.50178"
                           zFract="0.3023472"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31507"
                           xFract="0.82756836"
                           y3="1.17218"
                           yFract="0.13261105"
                           z3="4.08511"
                           zFract="0.49369712"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79061"
                           xFract="0.65510318"
                           y3="8.76506"
                           yFract="0.9916086"
                           z3="5.52558"
                           zFract="0.667782"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47757"
                           xFract="0.84595231"
                           y3="1.31161"
                           yFract="0.14838504"
                           z3="7.21111"
                           zFract="0.87148308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06108"
                           xFract="0.68570199"
                           y3="3.14264"
                           yFract="0.35553309"
                           z3="8.21075"
                           zFract="0.99229241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54479"
                           xFract="0.85355704"
                           y3="4.5050"
                           yFract="0.50965958"
                           z3="1.30499"
                           zFract="0.15771174"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18841"
                           xFract="0.70010708"
                           y3="3.17473"
                           yFract="0.3591635"
                           z3="2.70603"
                           zFract="0.32703139"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32582"
                           xFract="0.82878453"
                           y3="4.46435"
                           yFract="0.50506076"
                           z3="4.21981"
                           zFract="0.509976"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15713"
                           xFract="0.69656832"
                           y3="2.92791"
                           yFract="0.33124026"
                           z3="5.47818"
                           zFract="0.66205358"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28642"
                           xFract="0.82432713"
                           y3="4.72687"
                           yFract="0.53476017"
                           z3="6.87691"
                           zFract="0.83109406"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.6881"
                           xFract="0.64350602"
                           y3="5.81879"
                           yFract="0.65829124"
                           z3="0.21836"
                           zFract="0.02638942"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42766"
                           xFract="0.84030589"
                           y3="7.2241"
                           yFract="0.81727675"
                           z3="1.32034"
                           zFract="0.15956683"/>
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                           id="a51"
                           x3="5.87101"
                           xFract="0.66419899"
                           y3="5.79959"
                           yFract="0.65611911"
                           z3="2.75502"
                           zFract="0.33295198"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24063"
                           xFract="0.81914682"
                           y3="7.38121"
                           yFract="0.83505091"
                           z3="4.17474"
                           zFract="0.50452916"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66095"
                           xFract="0.64043449"
                           y3="6.0666"
                           yFract="0.68632648"
                           z3="5.57773"
                           zFract="0.67408448"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21193"
                           xFract="0.81589993"
                           y3="7.11083"
                           yFract="0.80446229"
                           z3="7.02511"
                           zFract="0.84900445"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4s19;s20s21;s4s6;s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s27s28s32;s32s33;s10s12s16s18s28s30s33s34;s35;s19s20;s9;s32s34;s9s11;s34s36;s7s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.528">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17216"
                           xFract="0.0194768"
                           y3="8.56469"
                           yFract="0.96894035"
                           z3="0.05054"
                           zFract="0.0061079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2568"
                           xFract="0.14218427"
                           y3="1.49609"
                           yFract="0.16925563"
                           z3="1.29466"
                           zFract="0.15646333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04876"
                           xFract="0.00551632"
                           y3="8.74696"
                           yFract="0.98956092"
                           z3="2.72309"
                           zFract="0.32909314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32599"
                           xFract="0.15001188"
                           y3="1.50329"
                           yFract="0.17007018"
                           z3="4.38634"
                           zFract="0.53010162"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7308"
                           xFract="0.9877327"
                           y3="8.66692"
                           yFract="0.98050583"
                           z3="5.58175"
                           zFract="0.67457031"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53049"
                           xFract="0.17314737"
                           y3="1.4609"
                           yFract="0.16527451"
                           z3="6.81015"
                           zFract="0.82302593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83082"
                           xFract="0.99904816"
                           y3="3.07417"
                           yFract="0.34778694"
                           z3="8.1296"
                           zFract="0.9824852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28624"
                           xFract="0.14551488"
                           y3="4.38716"
                           yFract="0.4963281"
                           z3="1.54369"
                           zFract="0.18655931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68663"
                           xFract="0.98273566"
                           y3="2.78111"
                           yFract="0.31463248"
                           z3="3.05982"
                           zFract="0.36978792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35408"
                           xFract="0.15318975"
                           y3="4.4016"
                           yFract="0.49796173"
                           z3="4.31071"
                           zFract="0.52096152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52089"
                           xFract="0.96398517"
                           y3="2.77571"
                           yFract="0.31402157"
                           z3="5.71889"
                           zFract="0.69114406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60204"
                           xFract="0.18124196"
                           y3="4.2060"
                           yFract="0.47583311"
                           z3="6.73497"
                           zFract="0.81394021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31619"
                           xFract="0.0357712"
                           y3="6.12001"
                           yFract="0.69236886"
                           z3="8.10842"
                           zFract="0.97992554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7129"
                           xFract="0.19378377"
                           y3="7.3939"
                           yFract="0.83648656"
                           z3="1.39243"
                           zFract="0.16827911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0416"
                           xFract="0.00470629"
                           y3="6.03877"
                           yFract="0.68317802"
                           z3="2.92198"
                           zFract="0.35312956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6704"
                           xFract="0.18897566"
                           y3="7.47806"
                           yFract="0.84600774"
                           z3="4.11285"
                           zFract="0.49704958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06804"
                           xFract="0.0076975"
                           y3="6.01045"
                           yFract="0.67997412"
                           z3="5.48899"
                           zFract="0.66336"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50506"
                           xFract="0.17027042"
                           y3="7.58939"
                           yFract="0.85860273"
                           z3="6.6929"
                           zFract="0.80885593"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15207"
                           xFract="0.35659992"
                           y3="0.09439"
                           yFract="0.01067853"
                           z3="0.0638"
                           zFract="0.00771041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57365"
                           xFract="0.51742609"
                           y3="1.94312"
                           yFract="0.21982902"
                           z3="1.30038"
                           zFract="0.15715461"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74687"
                           xFract="0.31075885"
                           y3="0.25225"
                           yFract="0.02853754"
                           z3="2.74444"
                           zFract="0.33167335"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59719"
                           xFract="0.52008921"
                           y3="1.48655"
                           yFract="0.16817635"
                           z3="3.63107"
                           zFract="0.4388251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15963"
                           xFract="0.3574552"
                           y3="0.02405"
                           yFract="0.00272082"
                           z3="5.42039"
                           zFract="0.65506949"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5827"
                           xFract="0.51844993"
                           y3="1.61636"
                           yFract="0.18286201"
                           z3="6.88305"
                           zFract="0.8318361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93136"
                           xFract="0.33163056"
                           y3="2.85588"
                           yFract="0.32309136"
                           z3="0.03618"
                           zFract="0.00437246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21607"
                           xFract="0.47697235"
                           y3="4.3921"
                           yFract="0.49688698"
                           z3="1.46814"
                           zFract="0.17742888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56585"
                           xFract="0.29027969"
                           y3="2.96793"
                           yFract="0.3357678"
                           z3="2.83837"
                           zFract="0.34302506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47728"
                           xFract="0.50652356"
                           y3="4.21234"
                           yFract="0.47655037"
                           z3="4.12431"
                           zFract="0.49843455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29928"
                           xFract="0.37325408"
                           y3="2.77819"
                           yFract="0.31430214"
                           z3="5.29054"
                           zFract="0.63937675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41887"
                           xFract="0.49991552"
                           y3="4.5233"
                           yFract="0.51172989"
                           z3="6.97788"
                           zFract="0.84329657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70435"
                           xFract="0.30594847"
                           y3="5.71008"
                           yFract="0.64599266"
                           z3="8.26591"
                           zFract="0.99895865"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24261"
                           xFract="0.47997488"
                           y3="7.19312"
                           yFract="0.81377192"
                           z3="1.46674"
                           zFract="0.17725969"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87819"
                           xFract="0.32561534"
                           y3="5.59336"
                           yFract="0.6327879"
                           z3="3.0093"
                           zFract="0.36368243"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36224"
                           xFract="0.49350885"
                           y3="7.3846"
                           yFract="0.83543443"
                           z3="3.87526"
                           zFract="0.46833615"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90854"
                           xFract="0.32904889"
                           y3="5.91296"
                           yFract="0.66894488"
                           z3="5.37767"
                           zFract="0.64990666"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30817"
                           xFract="0.48739181"
                           y3="7.42469"
                           yFract="0.83996989"
                           z3="6.9339"
                           zFract="0.83798147"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76371"
                           xFract="0.65205993"
                           y3="0.00898"
                           yFract="0.00101593"
                           z3="0.02876"
                           zFract="0.00347573"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50474"
                           xFract="0.84902611"
                           y3="1.6755"
                           yFract="0.18955263"
                           z3="1.28374"
                           zFract="0.15514362"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94944"
                           xFract="0.67307194"
                           y3="8.73428"
                           yFract="0.9881264"
                           z3="2.51115"
                           zFract="0.30347959"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31063"
                           xFract="0.82706606"
                           y3="1.15139"
                           yFract="0.13025903"
                           z3="4.06851"
                           zFract="0.49169096"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78579"
                           xFract="0.65455789"
                           y3="8.76994"
                           yFract="0.99216069"
                           z3="5.53372"
                           zFract="0.66876575"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47714"
                           xFract="0.84590366"
                           y3="1.29691"
                           yFract="0.146722"
                           z3="7.22834"
                           zFract="0.87356537"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06569"
                           xFract="0.68622353"
                           y3="3.13498"
                           yFract="0.3546665"
                           z3="8.20338"
                           zFract="0.99140172"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53918"
                           xFract="0.85292237"
                           y3="4.52115"
                           yFract="0.51148666"
                           z3="1.31322"
                           zFract="0.15870636"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19389"
                           xFract="0.70072705"
                           y3="3.17207"
                           yFract="0.35886256"
                           z3="2.70881"
                           zFract="0.32736737"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31061"
                           xFract="0.82706379"
                           y3="4.49366"
                           yFract="0.50837666"
                           z3="4.21411"
                           zFract="0.50928714"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15685"
                           xFract="0.69653664"
                           y3="2.9300"
                           yFract="0.33147671"
                           z3="5.47239"
                           zFract="0.66135384"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27836"
                           xFract="0.82341529"
                           y3="4.71311"
                           yFract="0.53320347"
                           z3="6.88051"
                           zFract="0.83152913"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.69695"
                           xFract="0.64450724"
                           y3="5.81904"
                           yFract="0.65831953"
                           z3="0.19609"
                           zFract="0.02369803"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42788"
                           xFract="0.84033078"
                           y3="7.21802"
                           yFract="0.8165889"
                           z3="1.32706"
                           zFract="0.16037896"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87642"
                           xFract="0.66481104"
                           y3="5.8058"
                           yFract="0.65682166"
                           z3="2.76226"
                           zFract="0.33382695"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24375"
                           xFract="0.81949979"
                           y3="7.40494"
                           yFract="0.83773553"
                           z3="4.1800"
                           zFract="0.50516485"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.65844"
                           xFract="0.64015053"
                           y3="6.05697"
                           yFract="0.68523702"
                           z3="5.57486"
                           zFract="0.67373763"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2154"
                           xFract="0.8162925"
                           y3="7.11172"
                           yFract="0.80456297"
                           z3="7.0189"
                           zFract="0.84825396"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;;;s7s9;s10;s12;s1s3;s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4;s20s21;s4s6;s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s12s13s30;s14;s8s10s14s16s26s27s28s32;s32s33;s10s12s16s18s28s30s33s34;s35;s19s20;s9;s32s34;s9s11;s34s36;s7s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s46;s7s11s43s46s47;s26s32s44;s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.529">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15543"
                           xFract="0.0175841"
                           y3="8.57235"
                           yFract="0.96980694"
                           z3="0.04975"
                           zFract="0.00601243"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25391"
                           xFract="0.14185732"
                           y3="1.48942"
                           yFract="0.16850104"
                           z3="1.28116"
                           zFract="0.15483182"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05719"
                           xFract="0.00647002"
                           y3="8.73559"
                           yFract="0.98827461"
                           z3="2.70944"
                           zFract="0.3274435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34331"
                           xFract="0.15197132"
                           y3="1.50876"
                           yFract="0.17068901"
                           z3="4.37626"
                           zFract="0.52888342"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73473"
                           xFract="0.98817731"
                           y3="8.66814"
                           yFract="0.98064385"
                           z3="5.59264"
                           zFract="0.67588639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52292"
                           xFract="0.17229096"
                           y3="1.46792"
                           yFract="0.1660687"
                           z3="6.8136"
                           zFract="0.82344287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0051"
                           xFract="0.00057697"
                           y3="3.07618"
                           yFract="0.34801434"
                           z3="8.14567"
                           zFract="0.98442731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28442"
                           xFract="0.14530898"
                           y3="4.3871"
                           yFract="0.49632132"
                           z3="1.53916"
                           zFract="0.18601185"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69214"
                           xFract="0.98335902"
                           y3="2.77925"
                           yFract="0.31442206"
                           z3="3.05455"
                           zFract="0.36915102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35269"
                           xFract="0.1530325"
                           y3="4.41226"
                           yFract="0.49916772"
                           z3="4.30243"
                           zFract="0.51996086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52315"
                           xFract="0.96424085"
                           y3="2.76559"
                           yFract="0.31287668"
                           z3="5.72616"
                           zFract="0.69202266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60346"
                           xFract="0.18140261"
                           y3="4.20865"
                           yFract="0.47613291"
                           z3="6.73768"
                           zFract="0.81426772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3185"
                           xFract="0.03603254"
                           y3="6.12385"
                           yFract="0.69280328"
                           z3="8.11193"
                           zFract="0.98034973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70801"
                           xFract="0.19323056"
                           y3="7.40022"
                           yFract="0.83720155"
                           z3="1.40232"
                           zFract="0.16947435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03221"
                           xFract="0.00364398"
                           y3="6.06674"
                           yFract="0.68634232"
                           z3="2.91703"
                           zFract="0.35253134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66932"
                           xFract="0.18885348"
                           y3="7.47977"
                           yFract="0.8462012"
                           z3="4.11474"
                           zFract="0.49727799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06636"
                           xFract="0.00750744"
                           y3="6.00836"
                           yFract="0.67973767"
                           z3="5.48672"
                           zFract="0.66308566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51548"
                           xFract="0.17144926"
                           y3="7.59144"
                           yFract="0.85883465"
                           z3="6.6900"
                           zFract="0.80850546"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13666"
                           xFract="0.35485656"
                           y3="0.08982"
                           yFract="0.01016151"
                           z3="0.04166"
                           zFract="0.00503473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55233"
                           xFract="0.51501411"
                           y3="1.92436"
                           yFract="0.21770666"
                           z3="1.3126"
                           zFract="0.15863143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74253"
                           xFract="0.31026785"
                           y3="0.25838"
                           yFract="0.02923104"
                           z3="2.75375"
                           zFract="0.33279849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60719"
                           xFract="0.52122053"
                           y3="1.48069"
                           yFract="0.16751339"
                           z3="3.62002"
                           zFract="0.43748968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15813"
                           xFract="0.3572855"
                           y3="0.0273"
                           yFract="0.0030885"
                           z3="5.43014"
                           zFract="0.65624781"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60374"
                           xFract="0.52083023"
                           y3="1.6302"
                           yFract="0.18442776"
                           z3="6.89433"
                           zFract="0.83319932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93536"
                           xFract="0.33208309"
                           y3="2.85522"
                           yFract="0.3230167"
                           z3="0.04127"
                           zFract="0.0049876"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22045"
                           xFract="0.47746787"
                           y3="4.3867"
                           yFract="0.49627606"
                           z3="1.47202"
                           zFract="0.17789779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56412"
                           xFract="0.29008398"
                           y3="2.96913"
                           yFract="0.33590356"
                           z3="2.85004"
                           zFract="0.34443541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46344"
                           xFract="0.50495781"
                           y3="4.21017"
                           yFract="0.47630487"
                           z3="4.11606"
                           zFract="0.49743752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29727"
                           xFract="0.37302669"
                           y3="2.77158"
                           yFract="0.31355434"
                           z3="5.2891"
                           zFract="0.63920272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41707"
                           xFract="0.49971188"
                           y3="4.50779"
                           yFract="0.50997521"
                           z3="6.97872"
                           zFract="0.84339809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70566"
                           xFract="0.30609668"
                           y3="5.71053"
                           yFract="0.64604357"
                           z3="8.27015"
                           zFract="0.99947107"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24044"
                           xFract="0.47972938"
                           y3="7.17428"
                           yFract="0.81164051"
                           z3="1.46268"
                           zFract="0.17676902"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88341"
                           xFract="0.32620589"
                           y3="5.58074"
                           yFract="0.63136017"
                           z3="3.0057"
                           zFract="0.36324736"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35504"
                           xFract="0.4926943"
                           y3="7.39937"
                           yFract="0.83710539"
                           z3="3.87578"
                           zFract="0.468399"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89178"
                           xFract="0.3271528"
                           y3="5.91992"
                           yFract="0.66973228"
                           z3="5.3722"
                           zFract="0.6492456"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31459"
                           xFract="0.48811812"
                           y3="7.4162"
                           yFract="0.8390094"
                           z3="6.93336"
                           zFract="0.83791621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77058"
                           xFract="0.65283715"
                           y3="0.00707"
                           yFract="0.00079984"
                           z3="0.02927"
                           zFract="0.00353736"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51124"
                           xFract="0.84976146"
                           y3="1.68465"
                           yFract="0.19058779"
                           z3="1.28266"
                           zFract="0.1550131"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96477"
                           xFract="0.67480625"
                           y3="8.72393"
                           yFract="0.98695549"
                           z3="2.52002"
                           zFract="0.30455156"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30569"
                           xFract="0.82650719"
                           y3="1.13134"
                           yFract="0.12799074"
                           z3="4.05245"
                           zFract="0.48975007"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78102"
                           xFract="0.65401825"
                           y3="8.77517"
                           yFract="0.99275237"
                           z3="5.54204"
                           zFract="0.66977124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47598"
                           xFract="0.84577243"
                           y3="1.28161"
                           yFract="0.14499108"
                           z3="7.2440"
                           zFract="0.87545793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07018"
                           xFract="0.68673149"
                           y3="3.12751"
                           yFract="0.3538214"
                           z3="8.19587"
                           zFract="0.99049412"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53435"
                           xFract="0.85237594"
                           y3="4.53811"
                           yFract="0.51340538"
                           z3="1.32151"
                           zFract="0.15970823"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19833"
                           xFract="0.70122935"
                           y3="3.1684"
                           yFract="0.35844737"
                           z3="2.71129"
                           zFract="0.32766708"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.29684"
                           xFract="0.82550597"
                           y3="4.52437"
                           yFract="0.51185094"
                           z3="4.20912"
                           zFract="0.50868408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1550"
                           xFract="0.69632735"
                           y3="2.93116"
                           yFract="0.33160794"
                           z3="5.46721"
                           zFract="0.66072782"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27107"
                           xFract="0.82259056"
                           y3="4.69896"
                           yFract="0.53160266"
                           z3="6.88388"
                           zFract="0.83193641"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.70631"
                           xFract="0.64556616"
                           y3="5.81967"
                           yFract="0.6583908"
                           z3="0.1737"
                           zFract="0.02099214"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42788"
                           xFract="0.84033078"
                           y3="7.21189"
                           yFract="0.81589541"
                           z3="1.33369"
                           zFract="0.16118022"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88189"
                           xFract="0.66542987"
                           y3="5.81214"
                           yFract="0.65753891"
                           z3="2.76931"
                           zFract="0.33467896"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24677"
                           xFract="0.81984145"
                           y3="7.42792"
                           yFract="0.84033531"
                           z3="4.18473"
                           zFract="0.50573648"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.65602"
                           xFract="0.63987675"
                           y3="6.04662"
                           yFract="0.6840661"
                           z3="5.57065"
                           zFract="0.67322884"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21902"
                           xFract="0.81670204"
                           y3="7.11444"
                           yFract="0.80487069"
                           z3="7.01277"
                           zFract="0.84751313"/>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;s9;s7s10;s12;s1s3;s3s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4;s20s21;s4s6;s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s12s13s30;s14;s8s10s16s26s27s28s32;s32s33;s10s12s16s18s28s30s33s34;s35;s19s20;s9;s32s34;s9s11;s34s36;s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s46;s11s43s46s47;s26s32s44;s39s44s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.530">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13787"
                           xFract="0.01559751"
                           y3="8.58094"
                           yFract="0.97077874"
                           z3="0.04887"
                           zFract="0.00590608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25138"
                           xFract="0.1415711"
                           y3="1.48327"
                           yFract="0.16780527"
                           z3="1.2677"
                           zFract="0.15320514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06533"
                           xFract="0.00739091"
                           y3="8.7244"
                           yFract="0.98700866"
                           z3="2.69591"
                           zFract="0.32580836"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36057"
                           xFract="0.15392398"
                           y3="1.51339"
                           yFract="0.17121281"
                           z3="4.36623"
                           zFract="0.52767127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73769"
                           xFract="0.98851218"
                           y3="8.67047"
                           yFract="0.98090745"
                           z3="5.60305"
                           zFract="0.67714447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51545"
                           xFract="0.17144586"
                           y3="1.4746"
                           yFract="0.16682442"
                           z3="6.81757"
                           zFract="0.82392266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0188"
                           xFract="0.00212688"
                           y3="3.07861"
                           yFract="0.34828925"
                           z3="8.16156"
                           zFract="0.98634766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28204"
                           xFract="0.14503973"
                           y3="4.38737"
                           yFract="0.49635186"
                           z3="1.53394"
                           zFract="0.185381"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69813"
                           xFract="0.98403668"
                           y3="2.77868"
                           yFract="0.31435757"
                           z3="3.0487"
                           zFract="0.36844404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35023"
                           xFract="0.1527542"
                           y3="4.4215"
                           yFract="0.50021306"
                           z3="4.29438"
                           zFract="0.51898799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.52625"
                           xFract="0.96459156"
                           y3="2.75633"
                           yFract="0.31182907"
                           z3="5.73233"
                           zFract="0.69276833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60471"
                           xFract="0.18154402"
                           y3="4.21133"
                           yFract="0.47643611"
                           z3="6.74001"
                           zFract="0.81454931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31996"
                           xFract="0.03619771"
                           y3="6.12589"
                           yFract="0.69303407"
                           z3="8.11576"
                           zFract="0.9808126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70322"
                           xFract="0.19268865"
                           y3="7.40585"
                           yFract="0.83783848"
                           z3="1.4129"
                           zFract="0.17075297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02311"
                           xFract="0.00261448"
                           y3="6.09413"
                           yFract="0.689441"
                           z3="2.91182"
                           zFract="0.3519017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66737"
                           xFract="0.18863287"
                           y3="7.48153"
                           yFract="0.84640031"
                           z3="4.11649"
                           zFract="0.49748948"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06449"
                           xFract="0.00729588"
                           y3="6.00647"
                           yFract="0.67952385"
                           z3="5.48485"
                           zFract="0.66285967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52831"
                           xFract="0.17290074"
                           y3="7.5926"
                           yFract="0.85896588"
                           z3="6.68782"
                           zFract="0.808242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12075"
                           xFract="0.35305663"
                           y3="0.08618"
                           yFract="0.00974971"
                           z3="0.02002"
                           zFract="0.00241947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53166"
                           xFract="0.51267567"
                           y3="1.90392"
                           yFract="0.21539424"
                           z3="1.32513"
                           zFract="0.16014572"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73917"
                           xFract="0.30988773"
                           y3="0.2648"
                           yFract="0.02995735"
                           z3="2.76243"
                           zFract="0.33384749"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61731"
                           xFract="0.52236543"
                           y3="1.47525"
                           yFract="0.16689796"
                           z3="3.61111"
                           zFract="0.43641288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15687"
                           xFract="0.35714296"
                           y3="0.03194"
                           yFract="0.00361344"
                           z3="5.43966"
                           zFract="0.65739833"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62445"
                           xFract="0.52317319"
                           y3="1.6436"
                           yFract="0.18594372"
                           z3="6.90586"
                           zFract="0.83459275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93809"
                           xFract="0.33239194"
                           y3="2.85537"
                           yFract="0.32303367"
                           z3="0.04556"
                           zFract="0.00550606"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2254"
                           xFract="0.47802787"
                           y3="4.38098"
                           yFract="0.49562895"
                           z3="1.47569"
                           zFract="0.17834132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56388"
                           xFract="0.29005682"
                           y3="2.96919"
                           yFract="0.33591035"
                           z3="2.86132"
                           zFract="0.34579863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45115"
                           xFract="0.50356742"
                           y3="4.20936"
                           yFract="0.47621324"
                           z3="4.10734"
                           zFract="0.49638368"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29341"
                           xFract="0.37259"
                           y3="2.76421"
                           yFract="0.31272055"
                           z3="5.28917"
                           zFract="0.63921118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41457"
                           xFract="0.49942905"
                           y3="4.4913"
                           yFract="0.50810967"
                           z3="6.97862"
                           zFract="0.84338601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70794"
                           xFract="0.30635462"
                           y3="5.71147"
                           yFract="0.64614992"
                           z3="8.27407"
                           zFract="0.99994481"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2379"
                           xFract="0.47944202"
                           y3="7.15611"
                           yFract="0.8095849"
                           z3="1.45835"
                           zFract="0.17624573"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88841"
                           xFract="0.32677155"
                           y3="5.56966"
                           yFract="0.63010667"
                           z3="3.00067"
                           zFract="0.36263947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34792"
                           xFract="0.4918888"
                           y3="7.4143"
                           yFract="0.83879445"
                           z3="3.87697"
                           zFract="0.46854281"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87625"
                           xFract="0.32539586"
                           y3="5.92652"
                           yFract="0.67047895"
                           z3="5.36845"
                           zFract="0.6487924"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32061"
                           xFract="0.48879917"
                           y3="7.40671"
                           yFract="0.83793578"
                           z3="6.93355"
                           zFract="0.83793917"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77743"
                           xFract="0.6536121"
                           y3="0.00462"
                           yFract="0.00052267"
                           z3="0.03048"
                           zFract="0.00368359"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51715"
                           xFract="0.85043007"
                           y3="1.69222"
                           yFract="0.1914442"
                           z3="1.28255"
                           zFract="0.1549998"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97977"
                           xFract="0.67650323"
                           y3="8.71361"
                           yFract="0.98578796"
                           z3="2.52816"
                           zFract="0.3055353"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30042"
                           xFract="0.82591098"
                           y3="1.11232"
                           yFract="0.12583897"
                           z3="4.03708"
                           zFract="0.48789256"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7763"
                           xFract="0.65348426"
                           y3="8.78074"
                           yFract="0.99338251"
                           z3="5.55052"
                           zFract="0.67079607"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47415"
                           xFract="0.8455654"
                           y3="1.26595"
                           yFract="0.14321943"
                           z3="7.25788"
                           zFract="0.87713537"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07445"
                           xFract="0.68721456"
                           y3="3.1202"
                           yFract="0.35299441"
                           z3="8.18851"
                           zFract="0.98960464"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53031"
                           xFract="0.85191889"
                           y3="4.5557"
                           yFract="0.51539537"
                           z3="1.32976"
                           zFract="0.16070526"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20173"
                           xFract="0.701614"
                           y3="3.16375"
                           yFract="0.35792131"
                           z3="2.71349"
                           zFract="0.32793296"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28462"
                           xFract="0.82412349"
                           y3="4.55611"
                           yFract="0.51544175"
                           z3="4.20491"
                           zFract="0.50817529"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15172"
                           xFract="0.69595627"
                           y3="2.93144"
                           yFract="0.33163962"
                           z3="5.4625"
                           zFract="0.66015861"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26468"
                           xFract="0.82186764"
                           y3="4.68459"
                           yFract="0.52997695"
                           z3="6.88691"
                           zFract="0.83230259"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.71604"
                           xFract="0.64666693"
                           y3="5.82063"
                           yFract="0.6584994"
                           z3="0.15139"
                           zFract="0.01829591"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4276"
                           xFract="0.84029911"
                           y3="7.20576"
                           yFract="0.81520191"
                           z3="1.34003"
                           zFract="0.16194642"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88724"
                           xFract="0.66603513"
                           y3="5.81868"
                           yFract="0.6582788"
                           z3="2.77607"
                           zFract="0.33549593"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24966"
                           xFract="0.8201684"
                           y3="7.4499"
                           yFract="0.84282195"
                           z3="4.1890"
                           zFract="0.50625252"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.6537"
                           xFract="0.63961428"
                           y3="6.03564"
                           yFract="0.68282391"
                           z3="5.56515"
                           zFract="0.67256415"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22279"
                           xFract="0.81712854"
                           y3="7.11887"
                           yFract="0.80537187"
                           z3="7.00669"
                           zFract="0.84677834"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;s9;s7s10;s12;s1s3;s3s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s2;s19;s2s4;s20s21;s4s6;s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s12s13s30;s14;s8s10s16s26s27s28s32;s32s33;s10s12s16s18s28s30s33s34;s35;s19s20;s9;s32s34;s9s11;s34s36;s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s11s45;s11s24s28s40s46;s11s43s46s47;s26s32s44;s39s44s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.531">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11975"
                           xFract="0.01354755"
                           y3="8.59015"
                           yFract="0.97182069"
                           z3="0.04788"
                           zFract="0.00578643"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24936"
                           xFract="0.14134257"
                           y3="1.47766"
                           yFract="0.1671706"
                           z3="1.25444"
                           zFract="0.15160263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07311"
                           xFract="0.00827108"
                           y3="8.71356"
                           yFract="0.98578231"
                           z3="2.68263"
                           zFract="0.32420344"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37751"
                           xFract="0.15584044"
                           y3="1.51714"
                           yFract="0.17163705"
                           z3="4.35645"
                           zFract="0.52648933"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73976"
                           xFract="0.98874637"
                           y3="8.67395"
                           yFract="0.98130115"
                           z3="5.61293"
                           zFract="0.6783385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50812"
                           xFract="0.1706166"
                           y3="1.48093"
                           yFract="0.16754055"
                           z3="6.82201"
                           zFract="0.82445924"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03252"
                           xFract="0.00367905"
                           y3="3.08147"
                           yFract="0.34861281"
                           z3="8.17709"
                           zFract="0.9882245"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27915"
                           xFract="0.14471277"
                           y3="4.38798"
                           yFract="0.49642087"
                           z3="1.52817"
                           zFract="0.18468368"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70449"
                           xFract="0.9847562"
                           y3="2.77939"
                           yFract="0.3144379"
                           z3="3.04245"
                           zFract="0.36768871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34663"
                           xFract="0.15234692"
                           y3="4.42929"
                           yFract="0.50109435"
                           z3="4.28661"
                           zFract="0.51804897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.53006"
                           xFract="0.96502259"
                           y3="2.74792"
                           yFract="0.31087763"
                           z3="5.73736"
                           zFract="0.69337622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60578"
                           xFract="0.18166507"
                           y3="4.21401"
                           yFract="0.4767393"
                           z3="6.74192"
                           zFract="0.81478014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32059"
                           xFract="0.03626898"
                           y3="6.12624"
                           yFract="0.69307367"
                           z3="8.11985"
                           zFract="0.98130688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69861"
                           xFract="0.19216711"
                           y3="7.41076"
                           yFract="0.83839396"
                           z3="1.42399"
                           zFract="0.17209323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01445"
                           xFract="0.00163476"
                           y3="6.12069"
                           yFract="0.69244579"
                           z3="2.90644"
                           zFract="0.35125151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66458"
                           xFract="0.18831723"
                           y3="7.48337"
                           yFract="0.84660848"
                           z3="4.11807"
                           zFract="0.49768043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06243"
                           xFract="0.00706283"
                           y3="6.00482"
                           yFract="0.67933718"
                           z3="5.48346"
                           zFract="0.66269168"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54328"
                           xFract="0.17459432"
                           y3="7.59283"
                           yFract="0.8589919"
                           z3="6.68648"
                           zFract="0.80808006"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10448"
                           xFract="0.35121597"
                           y3="0.08343"
                           yFract="0.0094386"
                           z3="8.2735"
                           zFract="0.99987592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51181"
                           xFract="0.51043"
                           y3="1.88198"
                           yFract="0.21291213"
                           z3="1.33774"
                           zFract="0.16166967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73679"
                           xFract="0.30961848"
                           y3="0.27145"
                           yFract="0.03070968"
                           z3="2.7704"
                           zFract="0.33481069"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62751"
                           xFract="0.52351938"
                           y3="1.47022"
                           yFract="0.1663289"
                           z3="3.60453"
                           zFract="0.43561767"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15591"
                           xFract="0.35703435"
                           y3="0.03797"
                           yFract="0.00429562"
                           z3="5.44895"
                           zFract="0.65852105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64463"
                           xFract="0.52545619"
                           y3="1.65647"
                           yFract="0.18739973"
                           z3="6.91756"
                           zFract="0.83600673"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93952"
                           xFract="0.33255372"
                           y3="2.85635"
                           yFract="0.32314454"
                           z3="0.04903"
                           zFract="0.00592541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2310"
                           xFract="0.47866141"
                           y3="4.37496"
                           yFract="0.49494789"
                           z3="1.47907"
                           zFract="0.1787498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.56509"
                           xFract="0.29019371"
                           y3="2.96817"
                           yFract="0.33579495"
                           z3="2.87198"
                           zFract="0.34708692"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44051"
                           xFract="0.50236369"
                           y3="4.2098"
                           yFract="0.47626302"
                           z3="4.09828"
                           zFract="0.49528875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28785"
                           xFract="0.37196099"
                           y3="2.75612"
                           yFract="0.31180532"
                           z3="5.2908"
                           zFract="0.63940817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41137"
                           xFract="0.49906703"
                           y3="4.47392"
                           yFract="0.50614343"
                           z3="6.97759"
                           zFract="0.84326153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71117"
                           xFract="0.30672003"
                           y3="5.71289"
                           yFract="0.64631057"
                           z3="0.00315"
                           zFract="0.00038069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23504"
                           xFract="0.47911847"
                           y3="7.13872"
                           yFract="0.80761754"
                           z3="1.45376"
                           zFract="0.17569102"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89311"
                           xFract="0.32730327"
                           y3="5.56033"
                           yFract="0.62905115"
                           z3="2.99425"
                           zFract="0.3618636"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34091"
                           xFract="0.49109575"
                           y3="7.42927"
                           yFract="0.84048804"
                           z3="3.8788"
                           zFract="0.46876397"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8621"
                           xFract="0.32379504"
                           y3="5.93269"
                           yFract="0.67117697"
                           z3="5.36644"
                           zFract="0.64854948"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3262"
                           xFract="0.48943158"
                           y3="7.39627"
                           yFract="0.83675468"
                           z3="6.93444"
                           zFract="0.83804673"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78411"
                           xFract="0.65436782"
                           y3="0.00154"
                           yFract="0.00017422"
                           z3="0.03246"
                           zFract="0.00392288"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52241"
                           xFract="0.85102515"
                           y3="1.69818"
                           yFract="0.19211847"
                           z3="1.28348"
                           zFract="0.1551122"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99421"
                           xFract="0.67813685"
                           y3="8.70329"
                           yFract="0.98462044"
                           z3="2.53534"
                           zFract="0.30640302"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29503"
                           xFract="0.8253012"
                           y3="1.09462"
                           yFract="0.12383653"
                           z3="4.02251"
                           zFract="0.48613173"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77167"
                           xFract="0.65296046"
                           y3="8.78663"
                           yFract="0.99404886"
                           z3="5.55914"
                           zFract="0.67183782"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47173"
                           xFract="0.84529162"
                           y3="1.25022"
                           yFract="0.14143987"
                           z3="7.26978"
                           zFract="0.87857352"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07846"
                           xFract="0.68766822"
                           y3="3.11304"
                           yFract="0.35218438"
                           z3="8.18159"
                           zFract="0.98876834"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52706"
                           xFract="0.85155121"
                           y3="4.57374"
                           yFract="0.51743627"
                           z3="1.3379"
                           zFract="0.16168901"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20414"
                           xFract="0.70188665"
                           y3="3.15821"
                           yFract="0.35729455"
                           z3="2.71543"
                           zFract="0.32816741"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.27403"
                           xFract="0.82292543"
                           y3="4.58847"
                           yFract="0.5191027"
                           z3="4.20154"
                           zFract="0.50776802"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14718"
                           xFract="0.69544265"
                           y3="2.9309"
                           yFract="0.33157852"
                           z3="5.45811"
                           zFract="0.65962806"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25933"
                           xFract="0.82126239"
                           y3="4.67017"
                           yFract="0.52834559"
                           z3="6.88952"
                           zFract="0.83261802"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7260"
                           xFract="0.64779373"
                           y3="5.82192"
                           yFract="0.65864535"
                           z3="0.12934"
                           zFract="0.01563111"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42698"
                           xFract="0.84022896"
                           y3="7.19968"
                           yFract="0.81451406"
                           z3="1.34591"
                           zFract="0.16265704"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89229"
                           xFract="0.66660644"
                           y3="5.8255"
                           yFract="0.65905036"
                           z3="2.78245"
                           zFract="0.33626697"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25243"
                           xFract="0.82048178"
                           y3="7.47066"
                           yFract="0.84517057"
                           z3="4.19291"
                           zFract="0.50672506"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.65147"
                           xFract="0.639362"
                           y3="6.02411"
                           yFract="0.6815195"
                           z3="5.5584"
                           zFract="0.67174839"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22668"
                           xFract="0.81756863"
                           y3="7.12488"
                           yFract="0.80605179"
                           z3="7.00065"
                           zFract="0.84604839"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;;s7s10;s12;s1s3;s3s8s10s14;s3s15;s10s12s13s15s16;s13s16s17;s6;;s2s4;s20s21;s4s6;s19s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s8s14s26;s14s31;s8s10s16s26s27s28s32;s16s32s33;s10s12s16s18s28s30s33s34;s35;s20;s9;s32s34;s9s11;s34s36;s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s45;s11s24s28s40s46;s11s43s46s47;s26s32s44;s39s44s49;s26s28s32s34s44s45s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.532">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10133"
                           xFract="0.01146366"
                           y3="8.59967"
                           yFract="0.97289771"
                           z3="0.04677"
                           zFract="0.00565229"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24796"
                           xFract="0.14118419"
                           y3="1.47257"
                           yFract="0.16659476"
                           z3="1.24151"
                           zFract="0.15004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08045"
                           xFract="0.00910147"
                           y3="8.70327"
                           yFract="0.98461818"
                           z3="2.66969"
                           zFract="0.3226396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39388"
                           xFract="0.15769241"
                           y3="1.51995"
                           yFract="0.17195496"
                           z3="4.34709"
                           zFract="0.52535815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74103"
                           xFract="0.98889004"
                           y3="8.6786"
                           yFract="0.98182721"
                           z3="5.62226"
                           zFract="0.67946606"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50096"
                           xFract="0.16980658"
                           y3="1.48688"
                           yFract="0.16821368"
                           z3="6.82687"
                           zFract="0.82504659"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04605"
                           xFract="0.00520973"
                           y3="3.08476"
                           yFract="0.34898501"
                           z3="8.19207"
                           zFract="0.99003488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27586"
                           xFract="0.14434057"
                           y3="4.38896"
                           yFract="0.49653174"
                           z3="1.52202"
                           zFract="0.18394043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71114"
                           xFract="0.98550853"
                           y3="2.78137"
                           yFract="0.3146619"
                           z3="3.03593"
                           zFract="0.36690074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34184"
                           xFract="0.15180502"
                           y3="4.43565"
                           yFract="0.50181387"
                           z3="4.27915"
                           zFract="0.51714741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.53446"
                           xFract="0.96552037"
                           y3="2.74035"
                           yFract="0.31002123"
                           z3="5.74122"
                           zFract="0.69384271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60667"
                           xFract="0.18176576"
                           y3="4.2167"
                           yFract="0.47704363"
                           z3="6.74339"
                           zFract="0.81495779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32043"
                           xFract="0.03625088"
                           y3="6.12498"
                           yFract="0.69293112"
                           z3="8.12414"
                           zFract="0.98182534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69428"
                           xFract="0.19167725"
                           y3="7.41493"
                           yFract="0.83886572"
                           z3="1.43539"
                           zFract="0.17347095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00634"
                           xFract="0.00071726"
                           y3="6.14622"
                           yFract="0.69533405"
                           z3="2.90101"
                           zFract="0.35059528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66098"
                           xFract="0.18790996"
                           y3="7.48533"
                           yFract="0.84683021"
                           z3="4.11946"
                           zFract="0.49784842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0602"
                           xFract="0.00681055"
                           y3="6.00346"
                           yFract="0.67918333"
                           z3="5.4826"
                           zFract="0.66258775"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5601"
                           xFract="0.1764972"
                           y3="7.59217"
                           yFract="0.85891724"
                           z3="6.68612"
                           zFract="0.80803655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08798"
                           xFract="0.3493493"
                           y3="0.08151"
                           yFract="0.00922139"
                           z3="8.25311"
                           zFract="0.99741173"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49288"
                           xFract="0.50828842"
                           y3="1.85872"
                           yFract="0.21028068"
                           z3="1.3502"
                           zFract="0.1631755"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73542"
                           xFract="0.30946348"
                           y3="0.27829"
                           yFract="0.0314835"
                           z3="2.77753"
                           zFract="0.33567237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63776"
                           xFract="0.52467898"
                           y3="1.46558"
                           yFract="0.16580397"
                           z3="3.60044"
                           zFract="0.43512338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15529"
                           xFract="0.35696421"
                           y3="0.04538"
                           yFract="0.00513393"
                           z3="5.45801"
                           zFract="0.65961598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66409"
                           xFract="0.52765774"
                           y3="1.66873"
                           yFract="0.18878673"
                           z3="6.92937"
                           zFract="0.837434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93967"
                           xFract="0.33257069"
                           y3="2.85815"
                           yFract="0.32334817"
                           z3="0.05165"
                           zFract="0.00624205"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23736"
                           xFract="0.47938093"
                           y3="4.36866"
                           yFract="0.49423516"
                           z3="1.48206"
                           zFract="0.17911115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.5677"
                           xFract="0.29048899"
                           y3="2.96613"
                           yFract="0.33556416"
                           z3="2.88185"
                           zFract="0.34827974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43158"
                           xFract="0.50135343"
                           y3="4.21136"
                           yFract="0.4764395"
                           z3="4.08903"
                           zFract="0.49417086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2808"
                           xFract="0.3711634"
                           y3="2.74737"
                           yFract="0.31081541"
                           z3="5.29396"
                           zFract="0.63979007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40746"
                           xFract="0.49862468"
                           y3="4.4558"
                           yFract="0.50409348"
                           z3="6.97561"
                           zFract="0.84302224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71532"
                           xFract="0.30718953"
                           y3="5.71476"
                           yFract="0.64652212"
                           z3="0.00642"
                           zFract="0.00077588"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23191"
                           xFract="0.47876436"
                           y3="7.12221"
                           yFract="0.80574973"
                           z3="1.44892"
                           zFract="0.17510609"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89744"
                           xFract="0.32779313"
                           y3="5.55291"
                           yFract="0.62821171"
                           z3="2.98648"
                           zFract="0.36092457"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33403"
                           xFract="0.4903174"
                           y3="7.44417"
                           yFract="0.8421737"
                           z3="3.88119"
                           zFract="0.46905281"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84945"
                           xFract="0.32236392"
                           y3="5.93835"
                           yFract="0.6718173"
                           z3="5.36614"
                           zFract="0.64851323"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33133"
                           xFract="0.49001194"
                           y3="7.38495"
                           yFract="0.83547403"
                           z3="6.93601"
                           zFract="0.83823647"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79049"
                           xFract="0.65508961"
                           y3="8.83701"
                           yFract="0.99974845"
                           z3="0.03527"
                           zFract="0.00426248"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52698"
                           xFract="0.85154216"
                           y3="1.7025"
                           yFract="0.1926072"
                           z3="1.2855"
                           zFract="0.15535632"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00786"
                           xFract="0.67968111"
                           y3="8.69294"
                           yFract="0.98344953"
                           z3="2.54136"
                           zFract="0.30713056"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28971"
                           xFract="0.82469934"
                           y3="1.07853"
                           yFract="0.12201624"
                           z3="4.0089"
                           zFract="0.48448693"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76712"
                           xFract="0.65244571"
                           y3="8.79283"
                           yFract="0.99475028"
                           z3="5.56787"
                           zFract="0.67289287"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46877"
                           xFract="0.84495675"
                           y3="1.2347"
                           yFract="0.13968406"
                           z3="7.27954"
                           zFract="0.87975304"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08219"
                           xFract="0.68809021"
                           y3="3.10601"
                           yFract="0.35138907"
                           z3="8.17537"
                           zFract="0.98801663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52457"
                           xFract="0.85126951"
                           y3="4.59205"
                           yFract="0.51950772"
                           z3="1.34586"
                           zFract="0.162651"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20563"
                           xFract="0.70205522"
                           y3="3.1519"
                           yFract="0.35658069"
                           z3="2.71714"
                           zFract="0.32837407"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26514"
                           xFract="0.82191968"
                           y3="4.62105"
                           yFract="0.52278854"
                           z3="4.19907"
                           zFract="0.50746951"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14155"
                           xFract="0.69480572"
                           y3="2.92964"
                           yFract="0.33143598"
                           z3="5.45391"
                           zFract="0.65912048"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25515"
                           xFract="0.82078949"
                           y3="4.65584"
                           yFract="0.5267244"
                           z3="6.89162"
                           zFract="0.83287181"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.73604"
                           xFract="0.64892957"
                           y3="5.82347"
                           yFract="0.6588207"
                           z3="0.10771"
                           zFract="0.01301706"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42595"
                           xFract="0.84011244"
                           y3="7.19371"
                           yFract="0.81383867"
                           z3="1.35113"
                           zFract="0.16328789"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89684"
                           xFract="0.66712119"
                           y3="5.83269"
                           yFract="0.65986378"
                           z3="2.78836"
                           zFract="0.33698121"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25507"
                           xFract="0.82078044"
                           y3="7.48997"
                           yFract="0.84735515"
                           z3="4.19657"
                           zFract="0.50716738"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64934"
                           xFract="0.63912103"
                           y3="6.01214"
                           yFract="0.68016531"
                           z3="5.55049"
                           zFract="0.67079245"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23066"
                           xFract="0.81801889"
                           y3="7.13233"
                           yFract="0.80689462"
                           z3="6.99459"
                           zFract="0.84531602"/>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;;s7s10;s12;s1s3;s3s8s10s14;s3s14s15;s10s12s13s15s16;s13s16s17;s6;;s2s4;s20s21;s4s6;s19s23;s2s20;s20s25;s2s4s8s10s22s26;s26s27;s4s6s12s22s24s27s28;s29;s8s14s26;s14s31;s8s10s16s26s27s28s32;s16s32s33;s10s12s16s18s28s30s33s34;s35;;s9;s32s34s37;s9;s34s36;s11;s24s30s42;;s9s20s22s26s28s38s40s44;s9s45;s11s24s28s40s46;s11s43s47;s26s32s44;s37s39s44s49;s26s28s32s34s44s46s49s50;s5s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.533">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08285"
                           xFract="0.00937298"
                           y3="8.60919"
                           yFract="0.97397472"
                           z3="0.04557"
                           zFract="0.00550726"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24727"
                           xFract="0.14110613"
                           y3="1.46798"
                           yFract="0.16607549"
                           z3="1.22903"
                           zFract="0.14853176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08725"
                           xFract="0.00987077"
                           y3="8.69369"
                           yFract="0.98353438"
                           z3="2.6572"
                           zFract="0.32113015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40944"
                           xFract="0.15945274"
                           y3="1.52179"
                           yFract="0.17216312"
                           z3="4.33831"
                           zFract="0.52429706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74162"
                           xFract="0.98895679"
                           y3="8.6844"
                           yFract="0.98248338"
                           z3="5.63105"
                           zFract="0.68052835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49401"
                           xFract="0.16902031"
                           y3="1.49243"
                           yFract="0.16884156"
                           z3="6.83208"
                           zFract="0.82567623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05921"
                           xFract="0.00669854"
                           y3="3.08847"
                           yFract="0.34940473"
                           z3="8.20636"
                           zFract="0.99176186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27227"
                           xFract="0.14393443"
                           y3="4.39035"
                           yFract="0.49668899"
                           z3="1.51566"
                           zFract="0.18317181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71801"
                           xFract="0.98628575"
                           y3="2.78456"
                           yFract="0.31502279"
                           z3="3.02925"
                           zFract="0.36609345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33586"
                           xFract="0.15112849"
                           y3="4.44059"
                           yFract="0.50237275"
                           z3="4.2720"
                           zFract="0.51628331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.5393"
                           xFract="0.96606793"
                           y3="2.73362"
                           yFract="0.30925985"
                           z3="5.74393"
                           zFract="0.69417022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60736"
                           xFract="0.18184382"
                           y3="4.21939"
                           yFract="0.47734795"
                           z3="6.74439"
                           zFract="0.81507865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3195"
                           xFract="0.03614567"
                           y3="6.12224"
                           yFract="0.69262114"
                           z3="8.12855"
                           zFract="0.9823583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69031"
                           xFract="0.19122812"
                           y3="7.41833"
                           yFract="0.83925037"
                           z3="1.4469"
                           zFract="0.17486197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83815"
                           xFract="0.99987742"
                           y3="6.17049"
                           yFract="0.69807976"
                           z3="2.89564"
                           zFract="0.3499463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65663"
                           xFract="0.18741783"
                           y3="7.48745"
                           yFract="0.84707005"
                           z3="4.12068"
                           zFract="0.49799586"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0578"
                           xFract="0.00653903"
                           y3="6.00243"
                           yFract="0.6790668"
                           z3="5.48232"
                           zFract="0.66255391"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57841"
                           xFract="0.17856865"
                           y3="7.5906"
                           yFract="0.85873962"
                           z3="6.6868"
                           zFract="0.80811873"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07139"
                           xFract="0.34747244"
                           y3="0.08037"
                           yFract="0.00909242"
                           z3="8.23347"
                           zFract="0.99503818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47491"
                           xFract="0.50625543"
                           y3="1.83427"
                           yFract="0.2075146"
                           z3="1.36227"
                           zFract="0.16463419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73506"
                           xFract="0.30942276"
                           y3="0.28527"
                           yFract="0.03227316"
                           z3="2.78376"
                           zFract="0.33642529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64801"
                           xFract="0.52583858"
                           y3="1.46129"
                           yFract="0.16531863"
                           z3="3.59899"
                           zFract="0.43494814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15506"
                           xFract="0.35693819"
                           y3="0.05414"
                           yFract="0.00612497"
                           z3="5.46685"
                           zFract="0.66068432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.68263"
                           xFract="0.52975521"
                           y3="1.68031"
                           yFract="0.1900968"
                           z3="6.94121"
                           zFract="0.8388649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93858"
                           xFract="0.33244738"
                           y3="2.86074"
                           yFract="0.32364118"
                           z3="0.05344"
                           zFract="0.00645838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24454"
                           xFract="0.48019322"
                           y3="4.36207"
                           yFract="0.49348962"
                           z3="1.48458"
                           zFract="0.1794157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57167"
                           xFract="0.29093812"
                           y3="2.9632"
                           yFract="0.33523269"
                           z3="2.89073"
                           zFract="0.34935291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42437"
                           xFract="0.50053774"
                           y3="4.21385"
                           yFract="0.4767212"
                           z3="4.07975"
                           zFract="0.49304935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27246"
                           xFract="0.37021988"
                           y3="2.73807"
                           yFract="0.30976328"
                           z3="5.29863"
                           zFract="0.64035445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40289"
                           xFract="0.49810767"
                           y3="4.43705"
                           yFract="0.50197226"
                           z3="6.97271"
                           zFract="0.84267176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72033"
                           xFract="0.30775632"
                           y3="5.71706"
                           yFract="0.64678233"
                           z3="0.00936"
                           zFract="0.00113118"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22857"
                           xFract="0.4783865"
                           y3="7.10667"
                           yFract="0.80399166"
                           z3="1.44387"
                           zFract="0.17449578"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90131"
                           xFract="0.32823095"
                           y3="5.54751"
                           yFract="0.6276008"
                           z3="2.97743"
                           zFract="0.35983085"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32729"
                           xFract="0.48955489"
                           y3="7.4589"
                           yFract="0.84384014"
                           z3="3.88411"
                           zFract="0.4694057"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83839"
                           xFract="0.32111268"
                           y3="5.94342"
                           yFract="0.67239088"
                           z3="5.3675"
                           zFract="0.64867759"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33596"
                           xFract="0.49053575"
                           y3="7.37284"
                           yFract="0.834104"
                           z3="6.93821"
                           zFract="0.83850234"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79641"
                           xFract="0.65575935"
                           y3="8.83247"
                           yFract="0.99923483"
                           z3="0.03897"
                           zFract="0.00470963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53082"
                           xFract="0.85197659"
                           y3="1.70519"
                           yFract="0.19291152"
                           z3="1.28859"
                           zFract="0.15572975"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0205"
                           xFract="0.68111109"
                           y3="8.68253"
                           yFract="0.98227182"
                           z3="2.54601"
                           zFract="0.30769252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28465"
                           xFract="0.82412689"
                           y3="1.06434"
                           yFract="0.12041089"
                           z3="3.99633"
                           zFract="0.48296781"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76269"
                           xFract="0.65194454"
                           y3="8.79931"
                           yFract="0.99548338"
                           z3="5.57669"
                           zFract="0.67395879"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46528"
                           xFract="0.84456192"
                           y3="1.2197"
                           yFract="0.13798708"
                           z3="7.2870"
                           zFract="0.8806546"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08566"
                           xFract="0.68848277"
                           y3="3.09915"
                           yFract="0.35061298"
                           z3="8.17012"
                           zFract="0.98738216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52281"
                           xFract="0.8510704"
                           y3="4.61046"
                           yFract="0.52159047"
                           z3="1.35361"
                           zFract="0.1635876"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20627"
                           xFract="0.70212762"
                           y3="3.14493"
                           yFract="0.35579216"
                           z3="2.71866"
                           zFract="0.32855777"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25797"
                           xFract="0.82110853"
                           y3="4.65346"
                           yFract="0.52645515"
                           z3="4.19753"
                           zFract="0.5072834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13501"
                           xFract="0.69406584"
                           y3="2.92774"
                           yFract="0.33122103"
                           z3="5.44976"
                           zFract="0.65861894"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25222"
                           xFract="0.82045802"
                           y3="4.64175"
                           yFract="0.52513037"
                           z3="6.89311"
                           zFract="0.83305188"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.74602"
                           xFract="0.65005863"
                           y3="5.82526"
                           yFract="0.65902321"
                           z3="0.08664"
                           zFract="0.01047069"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42445"
                           xFract="0.83994274"
                           y3="7.18792"
                           yFract="0.81318363"
                           z3="1.35549"
                           zFract="0.16381481"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9007"
                           xFract="0.66755788"
                           y3="5.84034"
                           yFract="0.66072924"
                           z3="2.79371"
                           zFract="0.33762777"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25759"
                           xFract="0.82106554"
                           y3="7.50763"
                           yFract="0.84935306"
                           z3="4.20012"
                           zFract="0.50759641"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64728"
                           xFract="0.63888798"
                           y3="5.99983"
                           yFract="0.67877266"
                           z3="5.54154"
                           zFract="0.66971081"/>
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                           id="a54"
                           x3="7.2347"
                           xFract="0.81847595"
                           y3="7.14108"
                           yFract="0.80788453"
                           z3="6.98849"
                           zFract="0.84457882"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;;s7s10;s12;s1s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4;s20s21;s4s6;s19s23;s2s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s24s27s28;s29;s8s14s26;s14s31;s8s10s16s26s27s28s32;s16s32s33;s10s12s16s18s28s33s34;s35;;s9;s32s34s37;s9;s34s36;s11;s24s30s42;s15;s9s20s22s26s28s38s40s44;s9s15s45;s11s24s28s40s46;s11s43s47;s26s32s44;s15s37s39s44s49;s26s28s32s34s44s46s50;s5s15s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.534">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06458"
                           xFract="0.00730606"
                           y3="8.6184"
                           yFract="0.97501667"
                           z3="0.0443"
                           zFract="0.00535378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24738"
                           xFract="0.14111857"
                           y3="1.46385"
                           yFract="0.16560825"
                           z3="1.21714"
                           zFract="0.14709482"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09342"
                           xFract="0.01056879"
                           y3="8.68504"
                           yFract="0.98255578"
                           z3="2.64525"
                           zFract="0.31968596"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42394"
                           xFract="0.16109315"
                           y3="1.52262"
                           yFract="0.17225702"
                           z3="4.33025"
                           zFract="0.52332298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74168"
                           xFract="0.98896358"
                           y3="8.6913"
                           yFract="0.98326399"
                           z3="5.63932"
                           zFract="0.6815278"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48727"
                           xFract="0.1682578"
                           y3="1.49757"
                           yFract="0.16942306"
                           z3="6.83758"
                           zFract="0.82634092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0718"
                           xFract="0.00812288"
                           y3="3.09258"
                           yFract="0.3498697"
                           z3="8.2198"
                           zFract="0.99338613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26848"
                           xFract="0.14350566"
                           y3="4.39215"
                           yFract="0.49689263"
                           z3="1.50927"
                           zFract="0.18239956"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.72501"
                           xFract="0.98707767"
                           y3="2.78894"
                           yFract="0.31551831"
                           z3="3.02251"
                           zFract="0.3652789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32872"
                           xFract="0.15032073"
                           y3="4.44416"
                           yFract="0.50277663"
                           z3="4.26517"
                           zFract="0.51545788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.54446"
                           xFract="0.96665169"
                           y3="2.72769"
                           yFract="0.30858897"
                           z3="5.74548"
                           zFract="0.69435754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60786"
                           xFract="0.18190039"
                           y3="4.22211"
                           yFract="0.47765567"
                           z3="6.7449"
                           zFract="0.81514028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31785"
                           xFract="0.035959"
                           y3="6.11814"
                           yFract="0.6921573"
                           z3="8.13303"
                           zFract="0.98289973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68681"
                           xFract="0.19083216"
                           y3="7.42094"
                           yFract="0.83954565"
                           z3="1.45831"
                           zFract="0.1762409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.8315"
                           xFract="0.99912509"
                           y3="6.19331"
                           yFract="0.70066143"
                           z3="2.89048"
                           zFract="0.3493227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65157"
                           xFract="0.18684539"
                           y3="7.48977"
                           yFract="0.84733252"
                           z3="4.12173"
                           zFract="0.49812275"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05527"
                           xFract="0.0062528"
                           y3="6.0018"
                           yFract="0.67899553"
                           z3="5.48267"
                           zFract="0.66259621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.59789"
                           xFract="0.18077246"
                           y3="7.58818"
                           yFract="0.85846584"
                           z3="6.68857"
                           zFract="0.80833264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05487"
                           xFract="0.3456035"
                           y3="0.07995"
                           yFract="0.0090449"
                           z3="8.21463"
                           zFract="0.99276132"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45791"
                           xFract="0.50433219"
                           y3="1.8088"
                           yFract="0.20463313"
                           z3="1.37374"
                           zFract="0.16602037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73571"
                           xFract="0.30949629"
                           y3="0.29232"
                           yFract="0.03307074"
                           z3="2.7890"
                           zFract="0.33705855"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65828"
                           xFract="0.52700045"
                           y3="1.45732"
                           yFract="0.1648695"
                           z3="3.6003"
                           zFract="0.43510646"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15528"
                           xFract="0.35696308"
                           y3="0.06422"
                           yFract="0.00726534"
                           z3="5.47547"
                           zFract="0.66172607"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.70005"
                           xFract="0.53172597"
                           y3="1.69108"
                           yFract="0.19131523"
                           z3="6.95302"
                           zFract="0.84029217"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93633"
                           xFract="0.33219283"
                           y3="2.86407"
                           yFract="0.32401791"
                           z3="0.05445"
                           zFract="0.00658044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2526"
                           xFract="0.48110506"
                           y3="4.3552"
                           yFract="0.49271241"
                           z3="1.48656"
                           zFract="0.17965499"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.57693"
                           xFract="0.2915332"
                           y3="2.95949"
                           yFract="0.33481297"
                           z3="2.89847"
                           zFract="0.35028831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41886"
                           xFract="0.49991439"
                           y3="4.2171"
                           yFract="0.47708888"
                           z3="4.07062"
                           zFract="0.49194596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26306"
                           xFract="0.36915644"
                           y3="2.72835"
                           yFract="0.30866364"
                           z3="5.30476"
                           zFract="0.64109528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39768"
                           xFract="0.49751825"
                           y3="4.4178"
                           yFract="0.49979447"
                           z3="6.96892"
                           zFract="0.84221373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72616"
                           xFract="0.30841588"
                           y3="5.71975"
                           yFract="0.64708665"
                           z3="0.01196"
                           zFract="0.0014454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2251"
                           xFract="0.47799393"
                           y3="7.09217"
                           yFract="0.80235124"
                           z3="1.43861"
                           zFract="0.1738601"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90463"
                           xFract="0.32860655"
                           y3="5.54422"
                           yFract="0.62722859"
                           z3="2.96721"
                           zFract="0.35859574"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32071"
                           xFract="0.48881048"
                           y3="7.4734"
                           yFract="0.84548055"
                           z3="3.8875"
                           zFract="0.46981539"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82897"
                           xFract="0.32004698"
                           y3="5.94781"
                           yFract="0.67288753"
                           z3="5.3704"
                           zFract="0.64902806"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34008"
                           xFract="0.49100185"
                           y3="7.36004"
                           yFract="0.83265591"
                           z3="6.9410"
                           zFract="0.83883952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80176"
                           xFract="0.6563646"
                           y3="8.82712"
                           yFract="0.99862958"
                           z3="0.0436"
                           zFract="0.00526918"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53392"
                           xFract="0.8523273"
                           y3="1.70627"
                           yFract="0.19303371"
                           z3="1.29273"
                           zFract="0.15623008"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0319"
                           xFract="0.6824008"
                           y3="8.67205"
                           yFract="0.9810862"
                           z3="2.54912"
                           zFract="0.30806838"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28003"
                           xFract="0.82360422"
                           y3="1.05233"
                           yFract="0.11905218"
                           z3="3.98491"
                           zFract="0.48158767"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75837"
                           xFract="0.65145581"
                           y3="8.80606"
                           yFract="0.99624702"
                           z3="5.58559"
                           zFract="0.67503438"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46125"
                           xFract="0.844106"
                           y3="1.20551"
                           yFract="0.13638173"
                           z3="7.29203"
                           zFract="0.88126249"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0889"
                           xFract="0.68884932"
                           y3="3.09249"
                           yFract="0.34985952"
                           z3="8.16606"
                           zFract="0.98689149"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52176"
                           xFract="0.85095161"
                           y3="4.6288"
                           yFract="0.52366532"
                           z3="1.36109"
                           zFract="0.16449158"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20618"
                           xFract="0.70211744"
                           y3="3.13745"
                           yFract="0.35494594"
                           z3="2.72003"
                           zFract="0.32872333"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25259"
                           xFract="0.82049988"
                           y3="4.6853"
                           yFract="0.53005727"
                           z3="4.19694"
                           zFract="0.50721209"/>
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                           id="a47"
                           x3="6.12772"
                           xFract="0.69324111"
                           y3="2.92529"
                           yFract="0.33094385"
                           z3="5.44554"
                           zFract="0.65810894"/>
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                           id="a48"
                           x3="7.25065"
                           xFract="0.8202804"
                           y3="4.62801"
                           yFract="0.52357594"
                           z3="6.89391"
                           zFract="0.83314856"/>
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                           xFract="0.65116845"
                           y3="5.82722"
                           yFract="0.65924494"
                           z3="0.06622"
                           zFract="0.00800287"/>
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                           id="a50"
                           x3="7.42242"
                           xFract="0.83971308"
                           y3="7.18235"
                           yFract="0.81255349"
                           z3="1.35882"
                           zFract="0.16421725"/>
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                           x3="5.90369"
                           xFract="0.66789615"
                           y3="5.84855"
                           yFract="0.66165805"
                           z3="2.79839"
                           zFract="0.33819336"/>
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                           id="a52"
                           x3="7.25999"
                           xFract="0.82133705"
                           y3="7.52344"
                           yFract="0.85114167"
                           z3="4.20367"
                           zFract="0.50802543"/>
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                           id="a53"
                           x3="5.64528"
                           xFract="0.63866171"
                           y3="5.98729"
                           yFract="0.67735398"
                           z3="5.53165"
                           zFract="0.66851558"/>
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                           id="a54"
                           x3="7.23878"
                           xFract="0.81893752"
                           y3="7.15099"
                           yFract="0.80900567"
                           z3="6.9823"
                           zFract="0.84383074"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;;s7s10;s12;s1s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4;s20s21;s4s6;s19s23;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s29;s8s14s26;s14s31;s8s10s16s26s27s28s32;s16s32s33;s10s12s16s18s28s33s34;s35;;s9;s32s34s37;s9s22;s34s36;s11;s24s30s42;s15;s9s20s22s26s28s38s40s44;s9s15s45;s11s24s28s40s46;s11s43s47;s26s32s44;s15s37s39s44s49;s26s28s32s34s44s46s50;s5s15s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.535">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04676"
                           xFract="0.00529005"
                           y3="8.62701"
                           yFract="0.97599073"
                           z3="0.04302"
                           zFract="0.00519909"/>
                     <atom elementType="Cu"
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                           x3="1.24836"
                           xFract="0.14122944"
                           y3="1.46015"
                           yFract="0.16518966"
                           z3="1.20592"
                           zFract="0.14573885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09887"
                           xFract="0.01118536"
                           y3="8.67752"
                           yFract="0.98170503"
                           z3="2.63392"
                           zFract="0.3183167"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43714"
                           xFract="0.1625865"
                           y3="1.52242"
                           yFract="0.17223439"
                           z3="4.32303"
                           zFract="0.52245043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74139"
                           xFract="0.98893077"
                           y3="8.69925"
                           yFract="0.98416339"
                           z3="5.64708"
                           zFract="0.68246562"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48076"
                           xFract="0.16752131"
                           y3="1.50227"
                           yFract="0.16995478"
                           z3="6.84332"
                           zFract="0.82703462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08364"
                           xFract="0.00946236"
                           y3="3.09705"
                           yFract="0.3503754"
                           z3="8.23228"
                           zFract="0.99489437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26463"
                           xFract="0.1430701"
                           y3="4.39441"
                           yFract="0.49714831"
                           z3="1.50301"
                           zFract="0.18164302"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7321"
                           xFract="0.98787977"
                           y3="2.79442"
                           yFract="0.31613827"
                           z3="3.0158"
                           zFract="0.36446798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32047"
                           xFract="0.14938739"
                           y3="4.44642"
                           yFract="0.5030323"
                           z3="4.25863"
                           zFract="0.5146675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.54985"
                           xFract="0.96726147"
                           y3="2.72256"
                           yFract="0.30800861"
                           z3="5.74587"
                           zFract="0.69440467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60813"
                           xFract="0.18193093"
                           y3="4.22486"
                           yFract="0.47796678"
                           z3="6.7449"
                           zFract="0.81514028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31554"
                           xFract="0.03569767"
                           y3="6.11281"
                           yFract="0.69155431"
                           z3="8.13751"
                           zFract="0.98344115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68388"
                           xFract="0.19050068"
                           y3="7.42271"
                           yFract="0.83974589"
                           z3="1.46945"
                           zFract="0.1775872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82574"
                           xFract="0.99847345"
                           y3="6.21448"
                           yFract="0.70305644"
                           z3="2.88565"
                           zFract="0.34873898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64587"
                           xFract="0.18620053"
                           y3="7.49232"
                           yFract="0.84762101"
                           z3="4.12265"
                           zFract="0.49823394"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05267"
                           xFract="0.00595866"
                           y3="6.00161"
                           yFract="0.67897403"
                           z3="5.48369"
                           zFract="0.66271948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61817"
                           xFract="0.18306678"
                           y3="7.58493"
                           yFract="0.85809816"
                           z3="6.69145"
                           zFract="0.8086807"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03853"
                           xFract="0.34375492"
                           y3="0.08022"
                           yFract="0.00907545"
                           z3="8.19666"
                           zFract="0.99058959"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44185"
                           xFract="0.50251529"
                           y3="1.78242"
                           yFract="0.20164871"
                           z3="1.38441"
                           zFract="0.16730987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.73738"
                           xFract="0.30968522"
                           y3="0.29936"
                           yFract="0.03386719"
                           z3="2.79319"
                           zFract="0.33756493"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66853"
                           xFract="0.52816005"
                           y3="1.45364"
                           yFract="0.16445317"
                           z3="3.60446"
                           zFract="0.43560921"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15598"
                           xFract="0.35704227"
                           y3="0.07556"
                           yFract="0.00854825"
                           z3="5.48387"
                           zFract="0.66274123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71617"
                           xFract="0.53354966"
                           y3="1.70094"
                           yFract="0.19243071"
                           z3="6.96474"
                           zFract="0.84170857"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93301"
                           xFract="0.33181723"
                           y3="2.86811"
                           yFract="0.32447497"
                           z3="0.05473"
                           zFract="0.00661428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2616"
                           xFract="0.48212325"
                           y3="4.34802"
                           yFract="0.49190012"
                           z3="1.48792"
                           zFract="0.17981935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.58345"
                           xFract="0.29227082"
                           y3="2.95515"
                           yFract="0.33432197"
                           z3="2.90492"
                           zFract="0.35106781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4150"
                           xFract="0.4994777"
                           y3="4.22095"
                           yFract="0.47752444"
                           z3="4.06181"
                           zFract="0.49088125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25281"
                           xFract="0.36799684"
                           y3="2.71836"
                           yFract="0.30753345"
                           z3="5.31226"
                           zFract="0.64200168"/>
                     <atom elementType="Cu"
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                           x3="4.3919"
                           xFract="0.49686435"
                           y3="4.39816"
                           yFract="0.49757256"
                           z3="6.96425"
                           zFract="0.84164935"/>
                     <atom elementType="Cu"
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                           xFract="0.30915916"
                           y3="5.72279"
                           yFract="0.64743057"
                           z3="0.0142"
                           zFract="0.00171611"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.47759345"
                           y3="7.07878"
                           yFract="0.80083641"
                           z3="1.43318"
                           zFract="0.17320386"/>
                     <atom elementType="Cu"
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                           xFract="0.32890974"
                           y3="5.54308"
                           yFract="0.62709962"
                           z3="2.95592"
                           zFract="0.35723131"/>
                     <atom elementType="Cu"
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                           xFract="0.48808304"
                           y3="7.48758"
                           yFract="0.84708476"
                           z3="3.89131"
                           zFract="0.47027584"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.31917247"
                           y3="5.95144"
                           yFract="0.6732982"
                           z3="5.37471"
                           zFract="0.64954894"/>
                     <atom elementType="Cu"
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                           xFract="0.49140686"
                           y3="7.34662"
                           yFract="0.83113768"
                           z3="6.94432"
                           zFract="0.83924075"/>
                     <atom elementType="Cu"
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                           xFract="0.65689067"
                           y3="8.82091"
                           yFract="0.99792703"
                           z3="0.04919"
                           zFract="0.00594475"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.85259316"
                           y3="1.70575"
                           yFract="0.19297488"
                           z3="1.29787"
                           zFract="0.15685127"/>
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                           id="a39"
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                           xFract="0.68352646"
                           y3="8.66147"
                           yFract="0.97988926"
                           z3="2.55054"
                           zFract="0.30823999"/>
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                           xFract="0.82314943"
                           y3="1.04276"
                           yFract="0.1179695"
                           z3="3.97472"
                           zFract="0.48035618"/>
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                           xFract="0.65098065"
                           y3="8.81304"
                           yFract="0.99703668"
                           z3="5.59455"
                           zFract="0.67611722"/>
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                           xFract="0.84358446"
                           y3="1.1924"
                           yFract="0.13489857"
                           z3="7.29452"
                           zFract="0.88156342"/>
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                           xFract="0.68920003"
                           y3="3.08607"
                           yFract="0.34913321"
                           z3="8.16342"
                           zFract="0.98657244"/>
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                           xFract="0.85090523"
                           y3="4.64691"
                           yFract="0.52571414"
                           z3="1.36829"
                           zFract="0.16536172"/>
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                           xFract="0.70203485"
                           y3="3.1296"
                           yFract="0.35405785"
                           z3="2.7213"
                           zFract="0.32887682"/>
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                           xFract="0.82009713"
                           y3="4.71623"
                           yFract="0.53355644"
                           z3="4.1973"
                           zFract="0.5072556"/>
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                           xFract="0.69235076"
                           y3="2.92238"
                           yFract="0.33061464"
                           z3="5.44112"
                           zFract="0.65757477"/>
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                           xFract="0.8202623"
                           y3="4.61472"
                           yFract="0.52207242"
                           z3="6.89395"
                           zFract="0.8331534"/>
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                           xFract="0.65224547"
                           y3="5.82931"
                           yFract="0.65948139"
                           z3="0.04653"
                           zFract="0.00562328"/>
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                           xFract="0.83941781"
                           y3="7.17708"
                           yFract="0.81195728"
                           z3="1.36092"
                           zFract="0.16447104"/>
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                           xFract="0.66811336"
                           y3="5.8574"
                           yFract="0.66265927"
                           z3="2.80233"
                           zFract="0.33866952"/>
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                           xFract="0.82159952"
                           y3="7.53721"
                           yFract="0.8526995"
                           z3="4.20736"
                           zFract="0.50847138"/>
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                           x3="5.64328"
                           xFract="0.63843545"
                           y3="5.9746"
                           yFract="0.67591834"
                           z3="5.52099"
                           zFract="0.66722729"/>
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                           y3="7.16192"
                           yFract="0.8102422"
                           z3="6.97597"
                           zFract="0.84306575"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <atomArray count="54" elementType="Cu"/>
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                  </formula>
               </molecule>
               <molecule id="calculation.position.536">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02964"
                           xFract="0.00335323"
                           y3="8.63476"
                           yFract="0.97686751"
                           z3="0.04181"
                           zFract="0.00505286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25027"
                           xFract="0.14144552"
                           y3="1.45682"
                           yFract="0.16481293"
                           z3="1.19547"
                           zFract="0.14447594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10349"
                           xFract="0.01170803"
                           y3="8.6713"
                           yFract="0.98100135"
                           z3="2.6233"
                           zFract="0.31703324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44881"
                           xFract="0.16390675"
                           y3="1.52117"
                           yFract="0.17209298"
                           z3="4.31675"
                           zFract="0.52169147"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7409"
                           xFract="0.98887534"
                           y3="8.70816"
                           yFract="0.9851714"
                           z3="5.65436"
                           zFract="0.68334543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47447"
                           xFract="0.16680971"
                           y3="1.50655"
                           yFract="0.17043899"
                           z3="6.84925"
                           zFract="0.82775127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09453"
                           xFract="0.01069437"
                           y3="3.10183"
                           yFract="0.35091617"
                           z3="8.24368"
                           zFract="0.99627209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26085"
                           xFract="0.14264246"
                           y3="4.39718"
                           yFract="0.49746169"
                           z3="1.49704"
                           zFract="0.18092153"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73924"
                           xFract="0.98868754"
                           y3="2.80095"
                           yFract="0.31687702"
                           z3="3.00915"
                           zFract="0.36366431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3112"
                           xFract="0.14833865"
                           y3="4.44744"
                           yFract="0.5031477"
                           z3="4.25237"
                           zFract="0.51391097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.55534"
                           xFract="0.96788257"
                           y3="2.71821"
                           yFract="0.30751648"
                           z3="5.74512"
                           zFract="0.69431403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60819"
                           xFract="0.18193772"
                           y3="4.22767"
                           yFract="0.47828468"
                           z3="6.74439"
                           zFract="0.81507865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31261"
                           xFract="0.03536619"
                           y3="6.10637"
                           yFract="0.69082574"
                           z3="8.14194"
                           zFract="0.98397652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68163"
                           xFract="0.19024613"
                           y3="7.42362"
                           yFract="0.83984884"
                           z3="1.48012"
                           zFract="0.1788767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82094"
                           xFract="0.99793042"
                           y3="6.23385"
                           yFract="0.7052478"
                           z3="2.88127"
                           zFract="0.34820965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63963"
                           xFract="0.18549459"
                           y3="7.49514"
                           yFract="0.84794004"
                           z3="4.1235"
                           zFract="0.49833666"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05004"
                           xFract="0.00566112"
                           y3="6.00191"
                           yFract="0.67900797"
                           z3="5.48544"
                           zFract="0.66293097"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6389"
                           xFract="0.185412"
                           y3="7.58087"
                           yFract="0.85763884"
                           z3="6.69544"
                           zFract="0.8091629"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02252"
                           xFract="0.34194368"
                           y3="0.08115"
                           yFract="0.00918066"
                           z3="8.17963"
                           zFract="0.98853147"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.42668"
                           xFract="0.50079908"
                           y3="1.75525"
                           yFract="0.19857491"
                           z3="1.39414"
                           zFract="0.16848577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74006"
                           xFract="0.30998842"
                           y3="0.30633"
                           yFract="0.03465572"
                           z3="2.79628"
                           zFract="0.33793836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67878"
                           xFract="0.52931965"
                           y3="1.45021"
                           yFract="0.16406513"
                           z3="3.61154"
                           zFract="0.43646484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1572"
                           xFract="0.35718029"
                           y3="0.08812"
                           yFract="0.00996919"
                           z3="5.49206"
                           zFract="0.66373102"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73083"
                           xFract="0.53520817"
                           y3="1.70976"
                           yFract="0.19342854"
                           z3="6.97632"
                           zFract="0.84310804"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92872"
                           xFract="0.3313319"
                           y3="2.87278"
                           yFract="0.32500329"
                           z3="0.05438"
                           zFract="0.00657198"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27155"
                           xFract="0.48324892"
                           y3="4.34053"
                           yFract="0.49105276"
                           z3="1.48862"
                           zFract="0.17990395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.59119"
                           xFract="0.29314646"
                           y3="2.9503"
                           yFract="0.33377328"
                           z3="2.90997"
                           zFract="0.35167812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41271"
                           xFract="0.49921863"
                           y3="4.22522"
                           yFract="0.47800751"
                           z3="4.05347"
                           zFract="0.48987334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24193"
                           xFract="0.36676596"
                           y3="2.70826"
                           yFract="0.30639082"
                           z3="5.32108"
                           zFract="0.6430676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38559"
                           xFract="0.49615049"
                           y3="4.37824"
                           yFract="0.49531897"
                           z3="6.95874"
                           zFract="0.84098345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73999"
                           xFract="0.3099805"
                           y3="5.72612"
                           yFract="0.6478073"
                           z3="0.01606"
                           zFract="0.0019409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21804"
                           xFract="0.47719522"
                           y3="7.06654"
                           yFract="0.79945167"
                           z3="1.4276"
                           zFract="0.17252951"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90926"
                           xFract="0.32913035"
                           y3="5.54411"
                           yFract="0.62721615"
                           z3="2.94368"
                           zFract="0.35575207"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30803"
                           xFract="0.48737597"
                           y3="7.5014"
                           yFract="0.84864825"
                           z3="3.8955"
                           zFract="0.47078222"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81522"
                           xFract="0.31849142"
                           y3="5.95424"
                           yFract="0.67361497"
                           z3="5.38027"
                           zFract="0.65022088"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34669"
                           xFract="0.49174965"
                           y3="7.33269"
                           yFract="0.82956175"
                           z3="6.94811"
                           zFract="0.83969879"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81029"
                           xFract="0.65732962"
                           y3="8.81379"
                           yFract="0.99712153"
                           z3="0.05575"
                           zFract="0.00673755"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53788"
                           xFract="0.8527753"
                           y3="1.70364"
                           yFract="0.19273617"
                           z3="1.30393"
                           zFract="0.15758364"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05017"
                           xFract="0.68446772"
                           y3="8.6508"
                           yFract="0.97868214"
                           z3="2.55019"
                           zFract="0.30819769"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27272"
                           xFract="0.82277722"
                           y3="1.03582"
                           yFract="0.11718437"
                           z3="3.96581"
                           zFract="0.47927938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75011"
                           xFract="0.65052134"
                           y3="8.82023"
                           yFract="0.9978501"
                           z3="5.60355"
                           zFract="0.6772049"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4514"
                           xFract="0.84299165"
                           y3="1.18066"
                           yFract="0.13357041"
                           z3="7.29441"
                           zFract="0.88155012"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09502"
                           xFract="0.68954169"
                           y3="3.07999"
                           yFract="0.34844537"
                           z3="8.16241"
                           zFract="0.98645038"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52153"
                           xFract="0.85092559"
                           y3="4.66461"
                           yFract="0.52771657"
                           z3="1.37519"
                           zFract="0.16619561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20419"
                           xFract="0.70189231"
                           y3="3.12152"
                           yFract="0.35314374"
                           z3="2.72249"
                           zFract="0.32902063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24732"
                           xFract="0.81990367"
                           y3="4.74594"
                           yFract="0.5369176"
                           z3="4.19859"
                           zFract="0.5074115"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.11153"
                           xFract="0.6914095"
                           y3="2.91912"
                           yFract="0.33024583"
                           z3="5.43642"
                           zFract="0.65700676"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25181"
                           xFract="0.82041163"
                           y3="4.60196"
                           yFract="0.52062885"
                           z3="6.89317"
                           zFract="0.83305913"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77449"
                           xFract="0.6532795"
                           y3="5.83145"
                           yFract="0.65972349"
                           z3="0.02762"
                           zFract="0.00333796"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41656"
                           xFract="0.83905013"
                           y3="7.17217"
                           yFract="0.8114018"
                           z3="1.36162"
                           zFract="0.16455564"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90631"
                           xFract="0.66819255"
                           y3="5.86696"
                           yFract="0.66374081"
                           z3="2.80545"
                           zFract="0.33904658"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26454"
                           xFract="0.8218518"
                           y3="7.5488"
                           yFract="0.8540107"
                           z3="4.21132"
                           zFract="0.50894996"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64122"
                           xFract="0.6382024"
                           y3="5.96188"
                           yFract="0.6744793"
                           z3="5.5097"
                           zFract="0.66586286"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24692"
                           xFract="0.81985842"
                           y3="7.17376"
                           yFract="0.81158168"
                           z3="6.96948"
                           zFract="0.84228141"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.537">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.01344"
                           xFract="0.00152049"
                           y3="8.64142"
                           yFract="0.97762097"
                           z3="0.04074"
                           zFract="0.00492354"/>
                     <atom elementType="Cu"
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                           x3="1.25312"
                           xFract="0.14176795"
                           y3="1.45382"
                           yFract="0.16447354"
                           z3="1.18585"
                           zFract="0.14331333"/>
                     <atom elementType="Cu"
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                           x3="0.10721"
                           xFract="0.01212888"
                           y3="8.66659"
                           yFract="0.9804685"
                           z3="2.61344"
                           zFract="0.31584163"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45876"
                           xFract="0.16503241"
                           y3="1.51885"
                           yFract="0.17183051"
                           z3="4.31149"
                           zFract="0.52105579"/>
                     <atom elementType="Cu"
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                           x3="8.7404"
                           xFract="0.98881877"
                           y3="8.71796"
                           yFract="0.98628009"
                           z3="5.66118"
                           zFract="0.68416965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46839"
                           xFract="0.16612187"
                           y3="1.51039"
                           yFract="0.17087341"
                           z3="6.85531"
                           zFract="0.82848364"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10432"
                           xFract="0.01180193"
                           y3="3.10687"
                           yFract="0.35148636"
                           z3="8.2539"
                           zFract="0.99750721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25727"
                           xFract="0.14223745"
                           y3="4.40049"
                           yFract="0.49783615"
                           z3="1.49154"
                           zFract="0.18025684"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74638"
                           xFract="0.9894953"
                           y3="2.80847"
                           yFract="0.31772778"
                           z3="3.00261"
                           zFract="0.36287393"/>
                     <atom elementType="Cu"
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                           x3="1.30102"
                           xFract="0.14718697"
                           y3="4.44733"
                           yFract="0.50313525"
                           z3="4.24636"
                           zFract="0.51318464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.56086"
                           xFract="0.96850705"
                           y3="2.71462"
                           yFract="0.30711034"
                           z3="5.74322"
                           zFract="0.69408441"/>
                     <atom elementType="Cu"
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                           x3="1.6080"
                           xFract="0.18191623"
                           y3="4.23055"
                           yFract="0.4786105"
                           z3="6.74336"
                           zFract="0.81495417"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.0349691"
                           y3="6.09893"
                           yFract="0.68998404"
                           z3="8.14627"
                           zFract="0.98449982"/>
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                           x3="1.68015"
                           xFract="0.1900787"
                           y3="7.42365"
                           yFract="0.83985223"
                           z3="1.49015"
                           zFract="0.18008885"/>
                     <atom elementType="Cu"
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                           x3="8.81718"
                           xFract="0.99750504"
                           y3="6.25125"
                           yFract="0.7072163"
                           z3="2.87745"
                           zFract="0.34774799"/>
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                           y3="7.49825"
                           yFract="0.84829188"
                           z3="4.12435"
                           zFract="0.49843939"/>
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                           x3="0.04746"
                           xFract="0.00536924"
                           y3="6.00275"
                           yFract="0.679103"
                           z3="5.48795"
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                           xFract="0.18776967"
                           y3="7.57604"
                           yFract="0.85709242"
                           z3="6.70049"
                           zFract="0.80977321"/>
                     <atom elementType="Cu"
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                           x3="3.00696"
                           xFract="0.34018334"
                           y3="0.08272"
                           yFract="0.00935828"
                           z3="8.1636"
                           zFract="0.9865942"/>
                     <atom elementType="Cu"
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                           xFract="0.4991779"
                           y3="1.7274"
                           yFract="0.19542418"
                           z3="1.40279"
                           zFract="0.16953115"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.31040587"
                           y3="0.31313"
                           yFract="0.03542502"
                           z3="2.79823"
                           zFract="0.33817403"/>
                     <atom elementType="Cu"
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                           x3="4.68901"
                           xFract="0.53047699"
                           y3="1.44699"
                           yFract="0.16370085"
                           z3="3.62154"
                           zFract="0.43767337"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15896"
                           xFract="0.3573794"
                           y3="0.10182"
                           yFract="0.0115191"
                           z3="5.50004"
                           zFract="0.66469542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74387"
                           xFract="0.53668341"
                           y3="1.71744"
                           yFract="0.19429739"
                           z3="6.98773"
                           zFract="0.84448697"/>
                     <atom elementType="Cu"
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                           x3="2.92356"
                           xFract="0.33074814"
                           y3="2.87804"
                           yFract="0.32559837"
                           z3="0.05348"
                           zFract="0.00646321"/>
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                           xFract="0.48448771"
                           y3="4.33273"
                           yFract="0.49017033"
                           z3="1.48863"
                           zFract="0.17990515"/>
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                           id="a27"
                           x3="2.60011"
                           xFract="0.2941556"
                           y3="2.94509"
                           yFract="0.33318387"
                           z3="2.91355"
                           zFract="0.35211077"/>
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                           xFract="0.49912586"
                           y3="4.22978"
                           yFract="0.47852339"
                           z3="4.04572"
                           zFract="0.48893673"/>
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                           xFract="0.36548644"
                           y3="2.69821"
                           yFract="0.30525384"
                           z3="5.33112"
                           zFract="0.64428096"/>
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                           xFract="0.49538458"
                           y3="4.35816"
                           yFract="0.49304728"
                           z3="6.95242"
                           zFract="0.84021966"/>
                     <atom elementType="Cu"
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                           xFract="0.31086972"
                           y3="5.72966"
                           yFract="0.64820779"
                           z3="0.01754"
                           zFract="0.00211976"/>
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                           xFract="0.47680605"
                           y3="7.05552"
                           yFract="0.79820496"
                           z3="1.42189"
                           zFract="0.17183944"/>
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                           xFract="0.32926158"
                           y3="5.54726"
                           yFract="0.62757252"
                           z3="2.93061"
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                           yFract="0.85016535"
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                           yFract="0.67382879"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;;;;;s7s10;s12;s1s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s35;;s9;s32s34s37;s9s22;s34s36;s11;s24s30s42;s15;s9s20s22s26s28s38s40s44;s15s45;s11s24s28s40s46;s11s43s47;s26s32s44;s15s37s39s44s49;s26s28s32s34s44s46s50;s5s15s39s41s51;s28s30s34s36s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.538">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83758"
                           xFract="0.99981294"
                           y3="8.64681"
                           yFract="0.97823075"
                           z3="0.03988"
                           zFract="0.00481961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25695"
                           xFract="0.14220124"
                           y3="1.4511"
                           yFract="0.16416582"
                           z3="1.17714"
                           zFract="0.14226071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10992"
                           xFract="0.01243547"
                           y3="8.66353"
                           yFract="0.98012231"
                           z3="2.60441"
                           zFract="0.31475033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4668"
                           xFract="0.16594199"
                           y3="1.51547"
                           yFract="0.17144812"
                           z3="4.30728"
                           zFract="0.520547"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74004"
                           xFract="0.98877804"
                           y3="8.72856"
                           yFract="0.98747929"
                           z3="5.66753"
                           zFract="0.68493706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46249"
                           xFract="0.16545439"
                           y3="1.51379"
                           yFract="0.17125806"
                           z3="6.86147"
                           zFract="0.8292281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11284"
                           xFract="0.01276581"
                           y3="3.11211"
                           yFract="0.35207917"
                           z3="8.26287"
                           zFract="0.99859126"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25401"
                           xFract="0.14186864"
                           y3="4.40441"
                           yFract="0.49827963"
                           z3="1.48664"
                           zFract="0.17966466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7535"
                           xFract="0.9903008"
                           y3="2.8169"
                           yFract="0.31868148"
                           z3="2.99619"
                           zFract="0.36209805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.29004"
                           xFract="0.14594478"
                           y3="4.44618"
                           yFract="0.50300515"
                           z3="4.24055"
                           zFract="0.51248249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.56634"
                           xFract="0.96912702"
                           y3="2.71178"
                           yFract="0.30678904"
                           z3="5.74018"
                           zFract="0.69371702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60756"
                           xFract="0.18186645"
                           y3="4.23353"
                           yFract="0.47894764"
                           z3="6.74179"
                           zFract="0.81476443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30507"
                           xFract="0.03451317"
                           y3="6.09061"
                           yFract="0.68904278"
                           z3="8.15043"
                           zFract="0.98500256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67954"
                           xFract="0.19000969"
                           y3="7.42277"
                           yFract="0.83975268"
                           z3="1.49939"
                           zFract="0.18120553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81451"
                           xFract="0.99720298"
                           y3="6.26656"
                           yFract="0.70894835"
                           z3="2.8743"
                           zFract="0.3473673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62582"
                           xFract="0.18393224"
                           y3="7.50167"
                           yFract="0.84867879"
                           z3="4.12527"
                           zFract="0.49855057"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0450"
                           xFract="0.00509094"
                           y3="6.00417"
                           yFract="0.67926365"
                           z3="5.49125"
                           zFract="0.66363313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68039"
                           xFract="0.19010585"
                           y3="7.57045"
                           yFract="0.85646001"
                           z3="6.70656"
                           zFract="0.81050678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99199"
                           xFract="0.33848976"
                           y3="0.0849"
                           yFract="0.00960491"
                           z3="8.14865"
                           zFract="0.98478745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39877"
                           xFract="0.49764157"
                           y3="1.69894"
                           yFract="0.19220445"
                           z3="1.41028"
                           zFract="0.17043633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.74843"
                           xFract="0.31093533"
                           y3="0.31968"
                           yFract="0.03616603"
                           z3="2.79902"
                           zFract="0.3382695"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69921"
                           xFract="0.53163094"
                           y3="1.44394"
                           yFract="0.16335579"
                           z3="3.63446"
                           zFract="0.43923479"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16128"
                           xFract="0.35764187"
                           y3="0.1166"
                           yFract="0.01319119"
                           z3="5.50784"
                           zFract="0.66563807"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75513"
                           xFract="0.53795728"
                           y3="1.72385"
                           yFract="0.19502257"
                           z3="6.99894"
                           zFract="0.84584173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91765"
                           xFract="0.33007953"
                           y3="2.88382"
                           yFract="0.32625227"
                           z3="0.05214"
                           zFract="0.00630127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29444"
                           xFract="0.48583851"
                           y3="4.32459"
                           yFract="0.48924944"
                           z3="1.48791"
                           zFract="0.17981814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.61017"
                           xFract="0.2952937"
                           y3="2.93964"
                           yFract="0.3325673"
                           z3="2.9156"
                           zFract="0.35235852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41242"
                           xFract="0.49918582"
                           y3="4.2345"
                           yFract="0.47905738"
                           z3="4.03867"
                           zFract="0.48808472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21902"
                           xFract="0.36417411"
                           y3="2.68838"
                           yFract="0.30414176"
                           z3="5.34231"
                           zFract="0.6456333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37169"
                           xFract="0.49457795"
                           y3="4.33803"
                           yFract="0.49076993"
                           z3="6.94532"
                           zFract="0.83936161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75624"
                           xFract="0.31181889"
                           y3="5.73332"
                           yFract="0.64862185"
                           z3="0.0186"
                           zFract="0.00224786"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21133"
                           xFract="0.47643611"
                           y3="7.04578"
                           yFract="0.79710305"
                           z3="1.41607"
                           zFract="0.17113607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91073"
                           xFract="0.32929665"
                           y3="5.55248"
                           yFract="0.62816306"
                           z3="2.91685"
                           zFract="0.35250959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29602"
                           xFract="0.48601725"
                           y3="7.52778"
                           yFract="0.85163267"
                           z3="3.90492"
                           zFract="0.47192065"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80831"
                           xFract="0.31770967"
                           y3="5.95704"
                           yFract="0.67393174"
                           z3="5.39441"
                           zFract="0.65192974"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35105"
                           xFract="0.49224291"
                           y3="7.30373"
                           yFract="0.82628545"
                           z3="6.95678"
                           zFract="0.84074658"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81542"
                           xFract="0.65790999"
                           y3="8.79677"
                           yFract="0.99519602"
                           z3="0.07173"
                           zFract="0.00866877"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53897"
                           xFract="0.85289861"
                           y3="1.69475"
                           yFract="0.19173043"
                           z3="1.31845"
                           zFract="0.15933842"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06132"
                           xFract="0.68572914"
                           y3="8.62925"
                           yFract="0.97624415"
                           z3="2.54402"
                           zFract="0.30745203"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26871"
                           xFract="0.82232356"
                           y3="1.03047"
                           yFract="0.11657911"
                           z3="3.95193"
                           zFract="0.47760194"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74243"
                           xFract="0.64965248"
                           y3="8.83511"
                           yFract="0.9995335"
                           z3="5.62162"
                           zFract="0.67938871"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43867"
                           xFract="0.84155148"
                           y3="1.1622"
                           yFract="0.13148199"
                           z3="7.2863"
                           zFract="0.88057001"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10127"
                           xFract="0.69024876"
                           y3="3.06917"
                           yFract="0.34722128"
                           z3="8.16593"
                           zFract="0.98687578"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52348"
                           xFract="0.8511462"
                           y3="4.69823"
                           yFract="0.53152007"
                           z3="1.38811"
                           zFract="0.16775703"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.20047"
                           xFract="0.70147146"
                           y3="3.1052"
                           yFract="0.35129743"
                           z3="2.72474"
                           zFract="0.32929255"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24958"
                           xFract="0.82015935"
                           y3="4.80059"
                           yFract="0.54310026"
                           z3="4.20374"
                           zFract="0.50803389"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09404"
                           xFract="0.68943082"
                           y3="2.91178"
                           yFract="0.32941544"
                           z3="5.42584"
                           zFract="0.65572814"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25899"
                           xFract="0.82122392"
                           y3="4.57814"
                           yFract="0.51793405"
                           z3="6.88895"
                           zFract="0.83254913"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79141"
                           xFract="0.65519369"
                           y3="5.83558"
                           yFract="0.66019073"
                           z3="8.26676"
                           zFract="0.99906137"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40806"
                           xFract="0.83808851"
                           y3="7.1636"
                           yFract="0.81043226"
                           z3="1.35824"
                           zFract="0.16414715"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90355"
                           xFract="0.66788031"
                           y3="5.8884"
                           yFract="0.66616636"
                           z3="2.80904"
                           zFract="0.33948045"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26881"
                           xFract="0.82233488"
                           y3="7.56513"
                           yFract="0.85585815"
                           z3="4.22047"
                           zFract="0.51005576"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.63665"
                           xFract="0.63768538"
                           y3="5.93669"
                           yFract="0.6716295"
                           z3="5.48585"
                           zFract="0.66298052"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25482"
                           xFract="0.82075216"
                           y3="7.19968"
                           yFract="0.81451406"
                           z3="6.95584"
                           zFract="0.84063298"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;;;s7s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s35;;s9;s32s34s37;s9s22;s34s36;s11;s24s30s42;s15;s9s20s22s26s28s38s40s44;s15s45;s11s24s28s40s46;s11s43s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s44s46s50;s5s15s39s41s51;s28s30s34s36s46s48s52;s5s41s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.539">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82374"
                           xFract="0.99824719"
                           y3="8.65078"
                           yFract="0.97867988"
                           z3="0.0393"
                           zFract="0.00474952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26174"
                           xFract="0.14274315"
                           y3="1.44861"
                           yFract="0.16388412"
                           z3="1.1694"
                           zFract="0.1413253"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11155"
                           xFract="0.01261987"
                           y3="8.66229"
                           yFract="0.97998203"
                           z3="2.59623"
                           zFract="0.31376175"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47279"
                           xFract="0.16661965"
                           y3="1.51103"
                           yFract="0.17094582"
                           z3="4.30412"
                           zFract="0.5201651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73999"
                           xFract="0.98877239"
                           y3="8.73989"
                           yFract="0.98876107"
                           z3="5.67344"
                           zFract="0.6856513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45673"
                           xFract="0.16480275"
                           y3="1.51677"
                           yFract="0.1715952"
                           z3="6.86768"
                           zFract="0.82997859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11993"
                           xFract="0.01356792"
                           y3="3.11745"
                           yFract="0.3526833"
                           z3="8.27053"
                           zFract="0.99951699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2512"
                           xFract="0.14155074"
                           y3="4.40896"
                           yFract="0.49879438"
                           z3="1.48249"
                           zFract="0.17916312"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76057"
                           xFract="0.99110064"
                           y3="2.82618"
                           yFract="0.31973134"
                           z3="2.98987"
                           zFract="0.36133426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27839"
                           xFract="0.14462679"
                           y3="4.44409"
                           yFract="0.50276871"
                           z3="4.23493"
                           zFract="0.51180329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.5717"
                           xFract="0.9697334"
                           y3="2.70968"
                           yFract="0.30655147"
                           z3="5.7360"
                           zFract="0.69321186"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60684"
                           xFract="0.18178499"
                           y3="4.23664"
                           yFract="0.47929948"
                           z3="6.73969"
                           zFract="0.81451064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30055"
                           xFract="0.03400182"
                           y3="6.08151"
                           yFract="0.68801328"
                           z3="8.15437"
                           zFract="0.98547872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67988"
                           xFract="0.19004815"
                           y3="7.42099"
                           yFract="0.8395513"
                           z3="1.50772"
                           zFract="0.18221224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81296"
                           xFract="0.99702763"
                           y3="6.2797"
                           yFract="0.7104349"
                           z3="2.87187"
                           zFract="0.34707363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61845"
                           xFract="0.18309846"
                           y3="7.50542"
                           yFract="0.84910304"
                           z3="4.12635"
                           zFract="0.49868109"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04275"
                           xFract="0.00483639"
                           y3="6.00622"
                           yFract="0.67949557"
                           z3="5.4954"
                           zFract="0.66413466"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70055"
                           xFract="0.19238659"
                           y3="7.56413"
                           yFract="0.85574501"
                           z3="6.71358"
                           zFract="0.81135517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97775"
                           xFract="0.33687876"
                           y3="0.08771"
                           yFract="0.00992281"
                           z3="8.13487"
                           zFract="0.98312209"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3859"
                           xFract="0.49618556"
                           y3="1.66996"
                           yFract="0.18892588"
                           z3="1.41655"
                           zFract="0.17119408"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.75408"
                           xFract="0.31157453"
                           y3="0.32589"
                           yFract="0.03686858"
                           z3="2.79863"
                           zFract="0.33822237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70939"
                           xFract="0.53278262"
                           y3="1.44105"
                           yFract="0.16302884"
                           z3="3.65024"
                           zFract="0.44114185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16417"
                           xFract="0.35796882"
                           y3="0.13238"
                           yFract="0.01497641"
                           z3="5.51547"
                           zFract="0.66656018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7645"
                           xFract="0.53901733"
                           y3="1.7289"
                           yFract="0.19559388"
                           z3="7.00994"
                           zFract="0.84717112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91109"
                           xFract="0.32933738"
                           y3="2.89006"
                           yFract="0.32695821"
                           z3="0.05046"
                           zFract="0.00609823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30737"
                           xFract="0.4873013"
                           y3="4.31611"
                           yFract="0.48829008"
                           z3="1.48646"
                           zFract="0.1796429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.62132"
                           xFract="0.29655513"
                           y3="2.93405"
                           yFract="0.33193489"
                           z3="2.91612"
                           zFract="0.35242137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41417"
                           xFract="0.4993838"
                           y3="4.23928"
                           yFract="0.47959815"
                           z3="4.0324"
                           zFract="0.48732697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20728"
                           xFract="0.36284594"
                           y3="2.67891"
                           yFract="0.3030704"
                           z3="5.35454"
                           zFract="0.64711133"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36425"
                           xFract="0.49373625"
                           y3="4.31795"
                           yFract="0.48849824"
                           z3="6.93746"
                           zFract="0.8384117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76507"
                           xFract="0.31281785"
                           y3="5.73703"
                           yFract="0.64904157"
                           z3="0.01923"
                           zFract="0.002324"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2083"
                           xFract="0.47609332"
                           y3="7.03738"
                           yFract="0.79615274"
                           z3="1.41016"
                           zFract="0.17042183"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91015"
                           xFract="0.32923104"
                           y3="5.55966"
                           yFract="0.62897535"
                           z3="2.90251"
                           zFract="0.35077656"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29027"
                           xFract="0.48536675"
                           y3="7.54025"
                           yFract="0.85304342"
                           z3="3.9101"
                           zFract="0.47254667"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80739"
                           xFract="0.31760559"
                           y3="5.9569"
                           yFract="0.6739159"
                           z3="5.4026"
                           zFract="0.65291952"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35236"
                           xFract="0.49239111"
                           y3="7.28891"
                           yFract="0.82460883"
                           z3="6.96152"
                           zFract="0.84131942"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81659"
                           xFract="0.65804235"
                           y3="8.78686"
                           yFract="0.99407488"
                           z3="0.08107"
                           zFract="0.00979754"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53851"
                           xFract="0.85284657"
                           y3="1.6880"
                           yFract="0.19096678"
                           z3="1.32669"
                           zFract="0.16033425"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06397"
                           xFract="0.68602894"
                           y3="8.61846"
                           yFract="0.97502346"
                           z3="2.53829"
                           zFract="0.30675954"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26809"
                           xFract="0.82225342"
                           y3="1.03219"
                           yFract="0.1167737"
                           z3="3.94695"
                           zFract="0.47700009"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73884"
                           xFract="0.64924634"
                           y3="0.0035"
                           yFract="0.00039596"
                           z3="5.63065"
                           zFract="0.68048001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43097"
                           xFract="0.84068036"
                           y3="1.15588"
                           yFract="0.13076699"
                           z3="7.27834"
                           zFract="0.87960802"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10472"
                           xFract="0.69063907"
                           y3="3.06463"
                           yFract="0.34670766"
                           z3="8.17076"
                           zFract="0.9874595"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52514"
                           xFract="0.851334"
                           y3="4.71387"
                           yFract="0.53328945"
                           z3="1.39414"
                           zFract="0.16848577"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19818"
                           xFract="0.70121238"
                           y3="3.09719"
                           yFract="0.35039124"
                           z3="2.72584"
                           zFract="0.32942549"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25358"
                           xFract="0.82061188"
                           y3="4.8251"
                           yFract="0.54587312"
                           z3="4.20742"
                           zFract="0.50847863"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.08508"
                           xFract="0.68841716"
                           y3="2.90785"
                           yFract="0.32897083"
                           z3="5.41986"
                           zFract="0.65500544"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26487"
                           xFract="0.82188914"
                           y3="4.56712"
                           yFract="0.51668733"
                           z3="6.88546"
                           zFract="0.83212736"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7991"
                           xFract="0.65606367"
                           y3="5.83741"
                           yFract="0.66039776"
                           z3="8.2503"
                           zFract="0.99707214"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4028"
                           xFract="0.83749343"
                           y3="7.16004"
                           yFract="0.81002951"
                           z3="1.35392"
                           zFract="0.16362507"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89991"
                           xFract="0.66746851"
                           y3="5.90032"
                           yFract="0.66751489"
                           z3="2.80947"
                           zFract="0.33953241"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27086"
                           xFract="0.8225668"
                           y3="7.56979"
                           yFract="0.85638534"
                           z3="4.22584"
                           zFract="0.51070474"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.63397"
                           xFract="0.63738219"
                           y3="5.92443"
                           yFract="0.6702425"
                           z3="5.47362"
                           zFract="0.66150249"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2586"
                           xFract="0.8211798"
                           y3="7.21355"
                           yFract="0.8160832"
                           z3="6.94863"
                           zFract="0.83976163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;;;s7s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s18s35;;s9;s32s34s37;s9s22;s22s23s24s40;s11s41;s24s30s42;s15;s9s20s22s26s28s38s40s44;s15s45;s11s22s24s28s40s46;s11s43s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s44s46s50;s5s15s39s51;s28s30s34s36s46s48s51s52;s5s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.540">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81127"
                           xFract="0.99683643"
                           y3="8.65327"
                           yFract="0.97896158"
                           z3="0.03905"
                           zFract="0.0047193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26748"
                           xFract="0.14339252"
                           y3="1.44633"
                           yFract="0.16362618"
                           z3="1.16266"
                           zFract="0.14051076"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11204"
                           xFract="0.01267531"
                           y3="8.66295"
                           yFract="0.9800567"
                           z3="2.58894"
                           zFract="0.31288074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47661"
                           xFract="0.16705182"
                           y3="1.50556"
                           yFract="0.17032699"
                           z3="4.30201"
                           zFract="0.5199101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74039"
                           xFract="0.98881764"
                           y3="8.75188"
                           yFract="0.99011753"
                           z3="5.67887"
                           zFract="0.68630753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45107"
                           xFract="0.16416242"
                           y3="1.51933"
                           yFract="0.17188481"
                           z3="6.87389"
                           zFract="0.83072909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12546"
                           xFract="0.01419354"
                           y3="3.12284"
                           yFract="0.35329308"
                           z3="0.00232"
                           zFract="0.00028038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24897"
                           xFract="0.14129845"
                           y3="4.4142"
                           yFract="0.49938719"
                           z3="1.47921"
                           zFract="0.17876672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76755"
                           xFract="0.9918903"
                           y3="2.83623"
                           yFract="0.32086832"
                           z3="2.98364"
                           zFract="0.36058135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26621"
                           xFract="0.14324885"
                           y3="4.44117"
                           yFract="0.50243836"
                           z3="4.22947"
                           zFract="0.51114344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.5769"
                           xFract="0.97032169"
                           y3="2.70832"
                           yFract="0.30639761"
                           z3="5.73067"
                           zFract="0.69256771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60582"
                           xFract="0.1816696"
                           y3="4.2399"
                           yFract="0.47966829"
                           z3="6.73706"
                           zFract="0.81419279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29559"
                           xFract="0.03344068"
                           y3="6.07172"
                           yFract="0.68690571"
                           z3="8.15805"
                           zFract="0.98592346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68122"
                           xFract="0.19019975"
                           y3="7.41829"
                           yFract="0.83924585"
                           z3="1.51501"
                           zFract="0.18309325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81253"
                           xFract="0.99697898"
                           y3="6.2906"
                           yFract="0.71166804"
                           z3="2.87022"
                           zFract="0.34687422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6109"
                           xFract="0.18224431"
                           y3="7.50952"
                           yFract="0.84956688"
                           z3="4.12768"
                           zFract="0.49884183"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04082"
                           xFract="0.00461805"
                           y3="6.00895"
                           yFract="0.67980442"
                           z3="5.50043"
                           zFract="0.66474255"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71995"
                           xFract="0.19458135"
                           y3="7.55708"
                           yFract="0.85494743"
                           z3="6.72147"
                           zFract="0.8123087"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96438"
                           xFract="0.33536618"
                           y3="0.09113"
                           yFract="0.01030972"
                           z3="8.12236"
                           zFract="0.98161023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37371"
                           xFract="0.49480648"
                           y3="1.64052"
                           yFract="0.18559528"
                           z3="1.42158"
                           zFract="0.17180197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76065"
                           xFract="0.3123178"
                           y3="0.33167"
                           yFract="0.03752248"
                           z3="2.7971"
                           zFract="0.33803746"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71951"
                           xFract="0.53392752"
                           y3="1.43827"
                           yFract="0.16271433"
                           z3="3.66876"
                           zFract="0.44338004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16763"
                           xFract="0.35836026"
                           y3="0.14905"
                           yFract="0.01686232"
                           z3="5.52295"
                           zFract="0.66746416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77186"
                           xFract="0.53984998"
                           y3="1.7325"
                           yFract="0.19600116"
                           z3="7.02072"
                           zFract="0.84847391"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90397"
                           xFract="0.32853188"
                           y3="2.89669"
                           yFract="0.32770828"
                           z3="0.04856"
                           zFract="0.00586861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32129"
                           xFract="0.4888761"
                           y3="4.30731"
                           yFract="0.48729451"
                           z3="1.48427"
                           zFract="0.17937824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.63351"
                           xFract="0.2979342"
                           y3="2.92843"
                           yFract="0.33129909"
                           z3="2.9151"
                           zFract="0.3522981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41699"
                           xFract="0.49970283"
                           y3="4.24404"
                           yFract="0.48013665"
                           z3="4.02695"
                           zFract="0.48666832"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19551"
                           xFract="0.36151438"
                           y3="2.66997"
                           yFract="0.302059"
                           z3="5.36774"
                           zFract="0.64870659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35659"
                           xFract="0.49286966"
                           y3="4.29802"
                           yFract="0.48624352"
                           z3="6.92887"
                           zFract="0.83737358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77426"
                           xFract="0.31385753"
                           y3="5.74066"
                           yFract="0.64945224"
                           z3="0.0194"
                           zFract="0.00234454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20561"
                           xFract="0.47578899"
                           y3="7.0304"
                           yFract="0.79536308"
                           z3="1.40417"
                           zFract="0.16969792"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90868"
                           xFract="0.32906473"
                           y3="5.56866"
                           yFract="0.62999354"
                           z3="2.88773"
                           zFract="0.34899035"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28469"
                           xFract="0.48473547"
                           y3="7.55223"
                           yFract="0.85439874"
                           z3="3.91558"
                           zFract="0.47320894"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80813"
                           xFract="0.31768931"
                           y3="5.95566"
                           yFract="0.67377562"
                           z3="5.41127"
                           zFract="0.65396732"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35309"
                           xFract="0.4924737"
                           y3="7.27402"
                           yFract="0.8229243"
                           z3="6.9664"
                           zFract="0.84190918"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8168"
                           xFract="0.65806611"
                           y3="8.77603"
                           yFract="0.99284966"
                           z3="0.09122"
                           zFract="0.0110242"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53745"
                           xFract="0.85272665"
                           y3="1.67973"
                           yFract="0.19003118"
                           z3="1.33544"
                           zFract="0.16139171"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06461"
                           xFract="0.68610135"
                           y3="8.60775"
                           yFract="0.97381181"
                           z3="2.53098"
                           zFract="0.30587611"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26841"
                           xFract="0.82228962"
                           y3="1.03683"
                           yFract="0.11729863"
                           z3="3.94323"
                           zFract="0.47655052"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73542"
                           xFract="0.64885943"
                           y3="0.01118"
                           yFract="0.00126482"
                           z3="5.63963"
                           zFract="0.68156527"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42227"
                           xFract="0.83969611"
                           y3="1.15169"
                           yFract="0.13029297"
                           z3="7.26786"
                           zFract="0.87834148"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10851"
                           xFract="0.69106784"
                           y3="3.06081"
                           yFract="0.3462755"
                           z3="8.17778"
                           zFract="0.98830789"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52717"
                           xFract="0.85156366"
                           y3="4.72856"
                           yFract="0.53495136"
                           z3="1.39991"
                           zFract="0.16918309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19571"
                           xFract="0.70093295"
                           y3="3.08942"
                           yFract="0.34951221"
                           z3="2.72694"
                           zFract="0.32955843"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2595"
                           xFract="0.82128162"
                           y3="4.84749"
                           yFract="0.54840615"
                           z3="4.21166"
                           zFract="0.50899105"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0761"
                           xFract="0.68740123"
                           y3="2.90381"
                           yFract="0.32851378"
                           z3="5.41338"
                           zFract="0.65422232"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27225"
                           xFract="0.82272405"
                           y3="4.55671"
                           yFract="0.51550963"
                           z3="6.88103"
                           zFract="0.83159198"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80626"
                           xFract="0.6568737"
                           y3="5.83895"
                           yFract="0.66057198"
                           z3="8.23465"
                           zFract="0.99518079"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39692"
                           xFract="0.83682822"
                           y3="7.15698"
                           yFract="0.80968333"
                           z3="1.34773"
                           zFract="0.16287699"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89471"
                           xFract="0.66688022"
                           y3="5.91303"
                           yFract="0.6689528"
                           z3="2.80902"
                           zFract="0.33947803"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27283"
                           xFract="0.82278967"
                           y3="7.57218"
                           yFract="0.85665573"
                           z3="4.23182"
                           zFract="0.51142744"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.63089"
                           xFract="0.63703374"
                           y3="5.91252"
                           yFract="0.6688951"
                           z3="5.46141"
                           zFract="0.66002688"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26222"
                           xFract="0.82158934"
                           y3="7.2279"
                           yFract="0.81770665"
                           z3="6.94112"
                           zFract="0.83885402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s18s35;;s9;s32s34s37;s9s22;s22s23s24s40;s11s41;s24s30s42;s15;s9s20s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s44s46s50;s5s15s39s51;s28s30s34s36s46s48s51s52;s5s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.541">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80027"
                           xFract="0.99559198"
                           y3="8.65425"
                           yFract="0.97907245"
                           z3="0.03917"
                           zFract="0.00473381"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27414"
                           xFract="0.14414598"
                           y3="1.44423"
                           yFract="0.1633886"
                           z3="1.15697"
                           zFract="0.1398231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11133"
                           xFract="0.01259498"
                           y3="8.6656"
                           yFract="0.9803565"
                           z3="2.58254"
                           zFract="0.31210728"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47819"
                           xFract="0.16723056"
                           y3="1.49909"
                           yFract="0.16959502"
                           z3="4.30089"
                           zFract="0.51977475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74139"
                           xFract="0.98893077"
                           y3="8.76443"
                           yFract="0.99153733"
                           z3="5.6838"
                           zFract="0.68690334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44544"
                           xFract="0.16352549"
                           y3="1.5215"
                           yFract="0.17213031"
                           z3="6.88009"
                           zFract="0.83147838"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1293"
                           xFract="0.01462797"
                           y3="3.12819"
                           yFract="0.35389833"
                           z3="0.00727"
                           zFract="0.0008786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24741"
                           xFract="0.14112196"
                           y3="4.42015"
                           yFract="0.50006033"
                           z3="1.47691"
                           zFract="0.17848876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7744"
                           xFract="0.99266526"
                           y3="2.84697"
                           yFract="0.32208336"
                           z3="2.97746"
                           zFract="0.35983448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25365"
                           xFract="0.14182791"
                           y3="4.43752"
                           yFract="0.50202543"
                           z3="4.22415"
                           zFract="0.5105005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.58188"
                           xFract="0.97088509"
                           y3="2.70769"
                           yFract="0.30632633"
                           z3="5.72418"
                           zFract="0.69178338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60447"
                           xFract="0.18151687"
                           y3="4.24333"
                           yFract="0.48005633"
                           z3="6.7339"
                           zFract="0.8138109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29021"
                           xFract="0.03283203"
                           y3="6.06132"
                           yFract="0.68572914"
                           z3="8.1614"
                           zFract="0.98632832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6836"
                           xFract="0.190469"
                           y3="7.41471"
                           yFract="0.83884083"
                           z3="1.52119"
                           zFract="0.18384012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81321"
                           xFract="0.99705591"
                           y3="6.29921"
                           yFract="0.71264211"
                           z3="2.86934"
                           zFract="0.34676787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60328"
                           xFract="0.18138224"
                           y3="7.51398"
                           yFract="0.85007145"
                           z3="4.12937"
                           zFract="0.49904607"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03932"
                           xFract="0.00444835"
                           y3="6.01238"
                           yFract="0.68019246"
                           z3="5.50638"
                           zFract="0.66546163"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73835"
                           xFract="0.19666298"
                           y3="7.54931"
                           yFract="0.8540684"
                           z3="6.73012"
                           zFract="0.81335408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95203"
                           xFract="0.333969"
                           y3="0.09518"
                           yFract="0.0107679"
                           z3="8.11121"
                           zFract="0.98026272"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36219"
                           xFract="0.4935032"
                           y3="1.61071"
                           yFract="0.18222281"
                           z3="1.42539"
                           zFract="0.17226242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.76811"
                           xFract="0.31316177"
                           y3="0.33692"
                           yFract="0.03811643"
                           z3="2.79446"
                           zFract="0.33771841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.72953"
                           xFract="0.5350611"
                           y3="1.43559"
                           yFract="0.16241114"
                           z3="3.6899"
                           zFract="0.44593487"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17164"
                           xFract="0.35881392"
                           y3="0.16649"
                           yFract="0.01883534"
                           z3="5.53031"
                           zFract="0.66835364"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77715"
                           xFract="0.54044844"
                           y3="1.73458"
                           yFract="0.19623647"
                           z3="7.03129"
                           zFract="0.84975132"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89639"
                           xFract="0.32767434"
                           y3="2.90365"
                           yFract="0.32849568"
                           z3="0.04654"
                           zFract="0.00562449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33616"
                           xFract="0.49055837"
                           y3="4.29821"
                           yFract="0.48626501"
                           z3="1.48133"
                           zFract="0.17902293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.6467"
                           xFract="0.29942642"
                           y3="2.92285"
                           yFract="0.33066781"
                           z3="2.91259"
                           zFract="0.35199476"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42073"
                           xFract="0.50012594"
                           y3="4.24872"
                           yFract="0.48066611"
                           z3="4.02235"
                           zFract="0.4861124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1838"
                           xFract="0.3601896"
                           y3="2.66167"
                           yFract="0.30112"
                           z3="5.38181"
                           zFract="0.65040699"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34881"
                           xFract="0.49198949"
                           y3="4.27835"
                           yFract="0.48401821"
                           z3="6.91957"
                           zFract="0.83624965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78375"
                           xFract="0.31493115"
                           y3="5.7441"
                           yFract="0.64984141"
                           z3="0.01908"
                           zFract="0.00230587"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20334"
                           xFract="0.47553218"
                           y3="7.02492"
                           yFract="0.79474312"
                           z3="1.39811"
                           zFract="0.16896556"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90634"
                           xFract="0.3288"
                           y3="5.57934"
                           yFract="0.63120179"
                           z3="2.87266"
                           zFract="0.3471691"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27928"
                           xFract="0.48412343"
                           y3="7.56367"
                           yFract="0.85569297"
                           z3="3.92135"
                           zFract="0.47390626"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8105"
                           xFract="0.31795743"
                           y3="5.95326"
                           yFract="0.6735041"
                           z3="5.42022"
                           zFract="0.65504895"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35323"
                           xFract="0.49248954"
                           y3="7.25916"
                           yFract="0.82124315"
                           z3="6.97136"
                           zFract="0.84250861"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81607"
                           xFract="0.65798352"
                           y3="8.76433"
                           yFract="0.99152602"
                           z3="0.10207"
                           zFract="0.01233545"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53582"
                           xFract="0.85254225"
                           y3="1.66994"
                           yFract="0.18892362"
                           z3="1.34456"
                           zFract="0.16249389"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06326"
                           xFract="0.68594862"
                           y3="8.59722"
                           yFract="0.97262053"
                           z3="2.52229"
                           zFract="0.30482589"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26965"
                           xFract="0.82242991"
                           y3="1.0443"
                           yFract="0.11814373"
                           z3="3.9407"
                           zFract="0.47624476"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73219"
                           xFract="0.64849401"
                           y3="0.01887"
                           yFract="0.0021348"
                           z3="5.64855"
                           zFract="0.68264328"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41248"
                           xFract="0.83858855"
                           y3="1.14974"
                           yFract="0.13007236"
                           z3="7.25499"
                           zFract="0.8767861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11272"
                           xFract="0.69154413"
                           y3="3.0578"
                           yFract="0.34593497"
                           z3="8.18704"
                           zFract="0.98942699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5295"
                           xFract="0.85182725"
                           y3="4.74218"
                           yFract="0.53649222"
                           z3="1.40544"
                           zFract="0.16985141"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.19313"
                           xFract="0.70064107"
                           y3="3.08197"
                           yFract="0.34866937"
                           z3="2.72803"
                           zFract="0.32969016"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26731"
                           xFract="0.82216518"
                           y3="4.86765"
                           yFract="0.55068689"
                           z3="4.21629"
                           zFract="0.5095506"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06717"
                           xFract="0.68639096"
                           y3="2.89973"
                           yFract="0.3280522"
                           z3="5.40639"
                           zFract="0.65337755"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28109"
                           xFract="0.82372414"
                           y3="4.54688"
                           yFract="0.51439754"
                           z3="6.87566"
                           zFract="0.830943"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8129"
                           xFract="0.65762489"
                           y3="5.84012"
                           yFract="0.66070435"
                           z3="8.21978"
                           zFract="0.99338371"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39047"
                           xFract="0.83609851"
                           y3="7.15445"
                           yFract="0.8093971"
                           z3="1.33965"
                           zFract="0.1619005"/>
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                           id="a51"
                           x3="5.88795"
                           xFract="0.66611545"
                           y3="5.92649"
                           yFract="0.67047556"
                           z3="2.80773"
                           zFract="0.33932213"/>
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                           id="a52"
                           x3="7.27472"
                           xFract="0.82300349"
                           y3="7.57238"
                           yFract="0.85667835"
                           z3="4.23844"
                           zFract="0.51222749"/>
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                           id="a53"
                           x3="5.62732"
                           xFract="0.63662986"
                           y3="5.90104"
                           yFract="0.66759635"
                           z3="5.44937"
                           zFract="0.65857181"/>
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                           id="a54"
                           x3="7.26563"
                           xFract="0.82197512"
                           y3="7.24262"
                           yFract="0.81937195"
                           z3="6.9333"
                           zFract="0.83790895"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s20s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s18s35;;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s41;s24s30s42;s15;s9s20s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s44s46s50;s5s15s39s51;s28s30s34s36s46s48s51s52;s5s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.542">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79078"
                           xFract="0.99451836"
                           y3="8.65375"
                           yFract="0.97901588"
                           z3="0.03965"
                           zFract="0.00479181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28165"
                           xFract="0.1449956"
                           y3="1.4423"
                           yFract="0.16317026"
                           z3="1.15236"
                           zFract="0.13926597"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10941"
                           xFract="0.01237777"
                           y3="8.67026"
                           yFract="0.98088369"
                           z3="2.57704"
                           zFract="0.31144259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47746"
                           xFract="0.16714798"
                           y3="1.49167"
                           yFract="0.16875558"
                           z3="4.30067"
                           zFract="0.51974816"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7431"
                           xFract="0.98912423"
                           y3="8.77746"
                           yFract="0.99301144"
                           z3="5.6882"
                           zFract="0.68743509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43979"
                           xFract="0.1628863"
                           y3="1.5233"
                           yFract="0.17233395"
                           z3="6.88624"
                           zFract="0.83222162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13136"
                           xFract="0.01486102"
                           y3="3.13343"
                           yFract="0.35449114"
                           z3="0.01085"
                           zFract="0.00131125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24662"
                           xFract="0.14103259"
                           y3="4.42684"
                           yFract="0.50081718"
                           z3="1.47567"
                           zFract="0.1783389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78108"
                           xFract="0.99342098"
                           y3="2.85829"
                           yFract="0.32336401"
                           z3="2.97127"
                           zFract="0.3590864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24085"
                           xFract="0.14037982"
                           y3="4.43326"
                           yFract="0.50154349"
                           z3="4.21897"
                           zFract="0.50987448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.58662"
                           xFract="0.97142133"
                           y3="2.70778"
                           yFract="0.30633652"
                           z3="5.71651"
                           zFract="0.69085643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60275"
                           xFract="0.18132228"
                           y3="4.24695"
                           yFract="0.48046587"
                           z3="6.7302"
                           zFract="0.81336374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28446"
                           xFract="0.03218152"
                           y3="6.05042"
                           yFract="0.684496"
                           z3="8.16436"
                           zFract="0.98668604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6870"
                           xFract="0.19085365"
                           y3="7.41029"
                           yFract="0.83834079"
                           z3="1.52618"
                           zFract="0.18444318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81498"
                           xFract="0.99725615"
                           y3="6.30555"
                           yFract="0.71335937"
                           z3="2.86924"
                           zFract="0.34675579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59569"
                           xFract="0.18052357"
                           y3="7.51882"
                           yFract="0.850619"
                           z3="4.1315"
                           zFract="0.49930348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03835"
                           xFract="0.00433861"
                           y3="6.01657"
                           yFract="0.68066649"
                           z3="5.51327"
                           zFract="0.6662943"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75553"
                           xFract="0.19860659"
                           y3="7.54081"
                           yFract="0.85310678"
                           z3="6.73945"
                           zFract="0.81448163"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94083"
                           xFract="0.33270192"
                           y3="0.09988"
                           yFract="0.01129962"
                           z3="8.10155"
                           zFract="0.97909528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35135"
                           xFract="0.49227685"
                           y3="1.58063"
                           yFract="0.1788198"
                           z3="1.42801"
                           zFract="0.17257906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.77637"
                           xFract="0.31409624"
                           y3="0.34154"
                           yFract="0.0386391"
                           z3="2.79078"
                           zFract="0.33727367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.73939"
                           xFract="0.53617658"
                           y3="1.43297"
                           yFract="0.16211474"
                           z3="3.71346"
                           zFract="0.44878217"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.17617"
                           xFract="0.35932641"
                           y3="0.18456"
                           yFract="0.02087964"
                           z3="5.53757"
                           zFract="0.66923103"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78031"
                           xFract="0.54080594"
                           y3="1.73513"
                           yFract="0.19629869"
                           z3="7.04169"
                           zFract="0.85100819"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88845"
                           xFract="0.32677607"
                           y3="2.9109"
                           yFract="0.32931588"
                           z3="0.0445"
                           zFract="0.00537795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35195"
                           xFract="0.49234473"
                           y3="4.28884"
                           yFract="0.48520497"
                           z3="1.47768"
                           zFract="0.17858182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.66081"
                           xFract="0.30102271"
                           y3="2.91738"
                           yFract="0.33004898"
                           z3="2.90866"
                           zFract="0.3515198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42521"
                           xFract="0.50063278"
                           y3="4.25329"
                           yFract="0.48118313"
                           z3="4.01857"
                           zFract="0.48565557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1722"
                           xFract="0.35887727"
                           y3="2.65415"
                           yFract="0.30026925"
                           z3="5.39662"
                           zFract="0.65219682"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3410"
                           xFract="0.49110593"
                           y3="4.25903"
                           yFract="0.4818325"
                           z3="6.90962"
                           zFract="0.83504716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79344"
                           xFract="0.3160274"
                           y3="5.74722"
                           yFract="0.65019439"
                           z3="0.01824"
                           zFract="0.00220436"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20157"
                           xFract="0.47533194"
                           y3="7.02102"
                           yFract="0.7943019"
                           z3="1.39198"
                           zFract="0.16822473"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90315"
                           xFract="0.32843911"
                           y3="5.59153"
                           yFract="0.63258087"
                           z3="2.85743"
                           zFract="0.34532851"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27404"
                           xFract="0.48353061"
                           y3="7.57455"
                           yFract="0.85692385"
                           z3="3.92742"
                           zFract="0.47463984"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81446"
                           xFract="0.31840544"
                           y3="5.94965"
                           yFract="0.67309569"
                           z3="5.42924"
                           zFract="0.65613904"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35279"
                           xFract="0.49243976"
                           y3="7.24446"
                           yFract="0.81958011"
                           z3="6.9763"
                           zFract="0.84310563"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8144"
                           xFract="0.65779459"
                           y3="8.75181"
                           yFract="0.99010961"
                           z3="0.11348"
                           zFract="0.01371438"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53368"
                           xFract="0.85230015"
                           y3="1.65865"
                           yFract="0.18764636"
                           z3="1.35396"
                           zFract="0.1636299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05993"
                           xFract="0.68557189"
                           y3="8.58701"
                           yFract="0.97146546"
                           z3="2.51249"
                           zFract="0.30364154"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27176"
                           xFract="0.82266862"
                           y3="1.05443"
                           yFract="0.11928976"
                           z3="3.9393"
                           zFract="0.47607557"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72916"
                           xFract="0.64815122"
                           y3="0.02651"
                           yFract="0.00299913"
                           z3="5.65735"
                           zFract="0.68370678"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40157"
                           xFract="0.83735428"
                           y3="1.15005"
                           yFract="0.13010744"
                           z3="7.2399"
                           zFract="0.87496243"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11742"
                           xFract="0.69207585"
                           y3="3.05569"
                           yFract="0.34569626"
                           z3="8.19859"
                           zFract="0.99082284"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53209"
                           xFract="0.85212027"
                           y3="4.7546"
                           yFract="0.53789732"
                           z3="1.41078"
                           zFract="0.17049676"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1905"
                           xFract="0.70034353"
                           y3="3.07492"
                           yFract="0.34787179"
                           z3="2.72912"
                           zFract="0.32982189"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.27697"
                           xFract="0.82325803"
                           y3="4.88544"
                           yFract="0.55269951"
                           z3="4.22114"
                           zFract="0.51013673"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05837"
                           xFract="0.6853954"
                           y3="2.89564"
                           yFract="0.32758949"
                           z3="5.39892"
                           zFract="0.65247478"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29134"
                           xFract="0.82488374"
                           y3="4.53763"
                           yFract="0.51335107"
                           z3="6.86938"
                           zFract="0.83018404"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81905"
                           xFract="0.65832066"
                           y3="5.8408"
                           yFract="0.66078128"
                           z3="8.2057"
                           zFract="0.9916821"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38356"
                           xFract="0.83531677"
                           y3="7.15243"
                           yFract="0.80916858"
                           z3="1.32968"
                           zFract="0.1606956"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87968"
                           xFract="0.66517985"
                           y3="5.94061"
                           yFract="0.67207298"
                           z3="2.80569"
                           zFract="0.33907559"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27648"
                           xFract="0.8232026"
                           y3="7.57053"
                           yFract="0.85646906"
                           z3="4.2457"
                           zFract="0.51310488"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.62319"
                           xFract="0.63616263"
                           y3="5.89007"
                           yFract="0.66635529"
                           z3="5.43766"
                           zFract="0.65715662"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26879"
                           xFract="0.82233262"
                           y3="7.25764"
                           yFract="0.82107119"
                           z3="6.92516"
                           zFract="0.83692521"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19;s19;s2s8s20;s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s27s28s32;s16s32s33;s10s12s16s18s33s34;s18s35;s32;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s41;s24s30s42;s15;s9s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s39s44s46s50;s5s15s39s46s51;s28s30s34s36s46s48s51s52;s5s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.543">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78282"
                           xFract="0.99361783"
                           y3="8.65186"
                           yFract="0.97880206"
                           z3="0.04046"
                           zFract="0.00488971"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28995"
                           xFract="0.1459346"
                           y3="1.44052"
                           yFract="0.16296888"
                           z3="1.14887"
                           zFract="0.1388442"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10628"
                           xFract="0.01202367"
                           y3="8.67688"
                           yFract="0.98163263"
                           z3="2.57244"
                           zFract="0.31088666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47445"
                           xFract="0.16680745"
                           y3="1.48335"
                           yFract="0.16781432"
                           z3="4.30126"
                           zFract="0.51981946"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74562"
                           xFract="0.98940932"
                           y3="8.79088"
                           yFract="0.99452967"
                           z3="5.69201"
                           zFract="0.68789554"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43405"
                           xFract="0.16223692"
                           y3="1.52475"
                           yFract="0.17249799"
                           z3="6.89232"
                           zFract="0.83295641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13154"
                           xFract="0.01488138"
                           y3="3.13847"
                           yFract="0.35506133"
                           z3="0.01308"
                           zFract="0.00158076"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24667"
                           xFract="0.14103825"
                           y3="4.43426"
                           yFract="0.50165662"
                           z3="1.47555"
                           zFract="0.1783244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78751"
                           xFract="0.99414842"
                           y3="2.8701"
                           yFract="0.3247001"
                           z3="2.96501"
                           zFract="0.35832986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22799"
                           xFract="0.13892494"
                           y3="4.42851"
                           yFract="0.50100611"
                           z3="4.21396"
                           zFract="0.50926901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.59109"
                           xFract="0.97192703"
                           y3="2.70859"
                           yFract="0.30642815"
                           z3="5.70766"
                           zFract="0.68978689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60063"
                           xFract="0.18108244"
                           y3="4.25077"
                           yFract="0.48089803"
                           z3="6.72599"
                           zFract="0.81285495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27837"
                           xFract="0.03149255"
                           y3="6.03909"
                           yFract="0.68321422"
                           z3="8.16687"
                           zFract="0.98698939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69139"
                           xFract="0.1913503"
                           y3="7.4051"
                           yFract="0.83775364"
                           z3="1.52993"
                           zFract="0.18489638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81778"
                           xFract="0.99757292"
                           y3="6.30965"
                           yFract="0.71382321"
                           z3="2.86985"
                           zFract="0.34682951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58825"
                           xFract="0.17968187"
                           y3="7.52405"
                           yFract="0.85121068"
                           z3="4.13417"
                           zFract="0.49962616"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03805"
                           xFract="0.00430467"
                           y3="6.02154"
                           yFract="0.68122875"
                           z3="5.52114"
                           zFract="0.66724542"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77128"
                           xFract="0.20038842"
                           y3="7.5316"
                           yFract="0.85206483"
                           z3="6.74934"
                           zFract="0.81567687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93093"
                           xFract="0.33158192"
                           y3="0.10522"
                           yFract="0.01190375"
                           z3="8.09345"
                           zFract="0.97811637"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34125"
                           xFract="0.49113421"
                           y3="1.5504"
                           yFract="0.17539982"
                           z3="1.42946"
                           zFract="0.17275429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.78535"
                           xFract="0.31511216"
                           y3="0.34545"
                           yFract="0.03908144"
                           z3="2.78615"
                           zFract="0.33671412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74903"
                           xFract="0.53726717"
                           y3="1.4304"
                           yFract="0.16182399"
                           z3="3.73923"
                           zFract="0.45189654"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18119"
                           xFract="0.35989433"
                           y3="0.2031"
                           yFract="0.02297711"
                           z3="5.54477"
                           zFract="0.67010117"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78135"
                           xFract="0.5409236"
                           y3="1.73413"
                           yFract="0.19618556"
                           z3="7.05196"
                           zFract="0.85224935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88021"
                           xFract="0.32584386"
                           y3="2.91839"
                           yFract="0.33016324"
                           z3="0.04257"
                           zFract="0.00514471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36859"
                           xFract="0.49422724"
                           y3="4.27924"
                           yFract="0.4841189"
                           z3="1.47333"
                           zFract="0.17805611"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.67579"
                           xFract="0.30271742"
                           y3="2.91206"
                           yFract="0.32944712"
                           z3="2.90338"
                           zFract="0.3508817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43026"
                           xFract="0.50120409"
                           y3="4.25772"
                           yFract="0.4816843"
                           z3="4.01561"
                           zFract="0.48529785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16076"
                           xFract="0.35758304"
                           y3="2.64754"
                           yFract="0.29952145"
                           z3="5.41205"
                           zFract="0.65406158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33327"
                           xFract="0.49023142"
                           y3="4.2402"
                           yFract="0.47970223"
                           z3="6.89904"
                           zFract="0.83376854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80323"
                           xFract="0.31713496"
                           y3="5.74987"
                           yFract="0.65049419"
                           z3="0.01687"
                           zFract="0.00203879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20038"
                           xFract="0.47519731"
                           y3="7.01881"
                           yFract="0.79405188"
                           z3="1.38579"
                           zFract="0.16747665"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89918"
                           xFract="0.32798998"
                           y3="5.60501"
                           yFract="0.63410589"
                           z3="2.8422"
                           zFract="0.34348793"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26895"
                           xFract="0.48295477"
                           y3="7.58485"
                           yFract="0.85808911"
                           z3="3.93379"
                           zFract="0.47540967"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81998"
                           xFract="0.31902992"
                           y3="5.94481"
                           yFract="0.67254813"
                           z3="5.43813"
                           zFract="0.65721342"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35177"
                           xFract="0.49232436"
                           y3="7.23005"
                           yFract="0.81794988"
                           z3="6.98113"
                           zFract="0.84368935"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81183"
                           xFract="0.65750384"
                           y3="8.73855"
                           yFract="0.98860948"
                           z3="0.12527"
                           zFract="0.01513923"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.53108"
                           xFract="0.852006"
                           y3="1.64587"
                           yFract="0.18620053"
                           z3="1.3635"
                           zFract="0.16478284"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05471"
                           xFract="0.68498134"
                           y3="8.57722"
                           yFract="0.97035789"
                           z3="2.50191"
                           zFract="0.30236291"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27471"
                           xFract="0.82300236"
                           y3="1.06702"
                           yFract="0.12071409"
                           z3="3.93896"
                           zFract="0.47603448"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72636"
                           xFract="0.64783445"
                           y3="0.03403"
                           yFract="0.00384988"
                           z3="5.6660"
                           zFract="0.68475216"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3895"
                           xFract="0.83598878"
                           y3="1.15264"
                           yFract="0.13040045"
                           z3="7.22281"
                           zFract="0.87289706"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.12264"
                           xFract="0.69266639"
                           y3="3.05455"
                           yFract="0.34556729"
                           z3="8.21241"
                           zFract="0.99249302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53485"
                           xFract="0.85243251"
                           y3="4.76571"
                           yFract="0.53915422"
                           z3="1.41594"
                           zFract="0.17112036"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18786"
                           xFract="0.70004486"
                           y3="3.06833"
                           yFract="0.34712625"
                           z3="2.73018"
                           zFract="0.32994999"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28839"
                           xFract="0.82455"
                           y3="4.90081"
                           yFract="0.55443835"
                           z3="4.22601"
                           zFract="0.51072529"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04975"
                           xFract="0.6844202"
                           y3="2.89161"
                           yFract="0.32713357"
                           z3="5.39103"
                           zFract="0.65152125"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30293"
                           xFract="0.82619494"
                           y3="4.52893"
                           yFract="0.51236682"
                           z3="6.86221"
                           zFract="0.82931753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82473"
                           xFract="0.65896325"
                           y3="5.84088"
                           yFract="0.66079033"
                           z3="8.19237"
                           zFract="0.99007113"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3763"
                           xFract="0.83449543"
                           y3="7.1509"
                           yFract="0.80899549"
                           z3="1.31787"
                           zFract="0.15926832"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86998"
                           xFract="0.66408247"
                           y3="5.95528"
                           yFract="0.67373263"
                           z3="2.8030"
                           zFract="0.33875049"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27808"
                           xFract="0.82338361"
                           y3="7.56683"
                           yFract="0.85605047"
                           z3="4.25356"
                           zFract="0.51405478"/>
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                           id="a53"
                           x3="5.61842"
                           xFract="0.63562299"
                           y3="5.87969"
                           yFract="0.66518098"
                           z3="5.42642"
                           zFract="0.65579824"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27165"
                           xFract="0.82265617"
                           y3="7.27285"
                           yFract="0.82279193"
                           z3="6.9167"
                           zFract="0.8359028"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s28s32;s16s32s33;s10s12s16s18s33s34;s18s35;s32;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s24s41;s24s30s42;s15;s9s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s39s44s46s50;s5s15s39s46s51;s28s30s34s36s46s48s51s52;s5s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.544">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77639"
                           xFract="0.99289039"
                           y3="8.6487"
                           yFract="0.97844457"
                           z3="0.04155"
                           zFract="0.00502144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29894"
                           xFract="0.14695166"
                           y3="1.43891"
                           yFract="0.16278674"
                           z3="1.14651"
                           zFract="0.13855898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10195"
                           xFract="0.01153381"
                           y3="8.6854"
                           yFract="0.98259651"
                           z3="2.56872"
                           zFract="0.31043709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46917"
                           xFract="0.16621011"
                           y3="1.47422"
                           yFract="0.16678143"
                           z3="4.30252"
                           zFract="0.51997174"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74903"
                           xFract="0.9897951"
                           y3="8.8046"
                           yFract="0.99608184"
                           z3="5.69518"
                           zFract="0.68827864"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42815"
                           xFract="0.16156944"
                           y3="1.52589"
                           yFract="0.17262696"
                           z3="6.89829"
                           zFract="0.8336779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1298"
                           xFract="0.01468453"
                           y3="3.14324"
                           yFract="0.35560097"
                           z3="0.01402"
                           zFract="0.00169436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24762"
                           xFract="0.14114572"
                           y3="4.44238"
                           yFract="0.50257525"
                           z3="1.47657"
                           zFract="0.17844767"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79363"
                           xFract="0.99484079"
                           y3="2.88228"
                           yFract="0.32607805"
                           z3="2.9586"
                           zFract="0.35755519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.21523"
                           xFract="0.13748138"
                           y3="4.4234"
                           yFract="0.50042801"
                           z3="4.20912"
                           zFract="0.50868408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.59526"
                           xFract="0.97239879"
                           y3="2.71011"
                           yFract="0.30660011"
                           z3="5.69763"
                           zFract="0.68857473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59808"
                           xFract="0.18079396"
                           y3="4.25481"
                           yFract="0.48135509"
                           z3="6.72129"
                           zFract="0.81228695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27197"
                           xFract="0.0307685"
                           y3="6.02741"
                           yFract="0.68189284"
                           z3="8.16888"
                           zFract="0.9872323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69668"
                           xFract="0.19194877"
                           y3="7.39925"
                           yFract="0.83709181"
                           z3="1.53241"
                           zFract="0.18519609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82155"
                           xFract="0.99799943"
                           y3="6.31158"
                           yFract="0.71404155"
                           z3="2.8711"
                           zFract="0.34698057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58105"
                           xFract="0.17886732"
                           y3="7.52969"
                           yFract="0.85184875"
                           z3="4.13744"
                           zFract="0.50002135"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03854"
                           xFract="0.00436011"
                           y3="6.0273"
                           yFract="0.68188039"
                           z3="5.53001"
                           zFract="0.66831738"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78545"
                           xFract="0.2019915"
                           y3="7.52167"
                           yFract="0.85094143"
                           z3="6.75966"
                           zFract="0.81692407"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92245"
                           xFract="0.33062256"
                           y3="0.11121"
                           yFract="0.01258141"
                           z3="8.08701"
                           zFract="0.97733808"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33196"
                           xFract="0.49008322"
                           y3="1.52015"
                           yFract="0.17197758"
                           z3="1.42979"
                           zFract="0.17279417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79492"
                           xFract="0.31619484"
                           y3="0.34854"
                           yFract="0.03943102"
                           z3="2.7807"
                           zFract="0.33605548"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75834"
                           xFract="0.53832043"
                           y3="1.42784"
                           yFract="0.16153437"
                           z3="3.76695"
                           zFract="0.45524658"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18666"
                           xFract="0.36051316"
                           y3="0.22194"
                           yFract="0.02510851"
                           z3="5.55192"
                           zFract="0.67096527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78029"
                           xFract="0.54080368"
                           y3="1.73163"
                           yFract="0.19590273"
                           z3="7.06216"
                           zFract="0.85348205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87177"
                           xFract="0.32488903"
                           y3="2.92607"
                           yFract="0.3310321"
                           z3="0.04083"
                           zFract="0.00493442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38599"
                           xFract="0.49619574"
                           y3="4.26948"
                           yFract="0.48301473"
                           z3="1.46831"
                           zFract="0.17744942"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.69153"
                           xFract="0.30449812"
                           y3="2.90692"
                           yFract="0.32886562"
                           z3="2.89686"
                           zFract="0.35009374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43571"
                           xFract="0.50182066"
                           y3="4.26198"
                           yFract="0.48216624"
                           z3="4.01339"
                           zFract="0.48502956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14948"
                           xFract="0.35630691"
                           y3="2.64196"
                           yFract="0.29889017"
                           z3="5.42795"
                           zFract="0.65598314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32573"
                           xFract="0.48937841"
                           y3="4.22197"
                           yFract="0.47763983"
                           z3="6.8879"
                           zFract="0.83242224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81302"
                           xFract="0.31824253"
                           y3="5.75192"
                           yFract="0.65072611"
                           z3="0.01494"
                           zFract="0.00180554"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19983"
                           xFract="0.47513509"
                           y3="7.01837"
                           yFract="0.7940021"
                           z3="1.37955"
                           zFract="0.16672253"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89451"
                           xFract="0.32746165"
                           y3="5.6196"
                           yFract="0.63575648"
                           z3="2.82713"
                           zFract="0.34166667"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26403"
                           xFract="0.48239816"
                           y3="7.59452"
                           yFract="0.8591831"
                           z3="3.9405"
                           zFract="0.47622059"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82701"
                           xFract="0.31982524"
                           y3="5.93872"
                           yFract="0.67185916"
                           z3="5.4467"
                           zFract="0.65824913"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35019"
                           xFract="0.49214561"
                           y3="7.2161"
                           yFract="0.81637169"
                           z3="6.98577"
                           zFract="0.8442501"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80839"
                           xFract="0.65711467"
                           y3="8.72465"
                           yFract="0.98703694"
                           z3="0.13721"
                           zFract="0.01658222"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52808"
                           xFract="0.85166661"
                           y3="1.63164"
                           yFract="0.18459067"
                           z3="1.37306"
                           zFract="0.16593819"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04768"
                           xFract="0.68418602"
                           y3="8.56802"
                           yFract="0.96931708"
                           z3="2.49091"
                           zFract="0.30103353"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27841"
                           xFract="0.82342094"
                           y3="1.08183"
                           yFract="0.12238957"
                           z3="3.9396"
                           zFract="0.47611183"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7238"
                           xFract="0.64754484"
                           y3="0.04132"
                           yFract="0.00467461"
                           z3="5.67443"
                           zFract="0.68577095"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3763"
                           xFract="0.83449543"
                           y3="1.15746"
                           yFract="0.13094574"
                           z3="7.20398"
                           zFract="0.8706214"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1284"
                           xFract="0.69331803"
                           y3="3.0544"
                           yFract="0.34555032"
                           z3="8.22844"
                           zFract="0.99443029"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53771"
                           xFract="0.85275607"
                           y3="4.77539"
                           yFract="0.54024933"
                           z3="1.42097"
                           zFract="0.17172825"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18525"
                           xFract="0.69974959"
                           y3="3.06224"
                           yFract="0.34643728"
                           z3="2.73122"
                           zFract="0.33007568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30145"
                           xFract="0.82602751"
                           y3="4.91369"
                           yFract="0.55589549"
                           z3="4.23071"
                           zFract="0.51129329"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04141"
                           xFract="0.68347668"
                           y3="2.88768"
                           yFract="0.32668896"
                           z3="5.38279"
                           zFract="0.65052543"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31575"
                           xFract="0.82764529"
                           y3="4.52077"
                           yFract="0.51144367"
                           z3="6.85422"
                           zFract="0.82835191"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82999"
                           xFract="0.65955832"
                           y3="5.84026"
                           yFract="0.66072019"
                           z3="8.17978"
                           zFract="0.9885496"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36882"
                           xFract="0.83364921"
                           y3="7.14982"
                           yFract="0.8088733"
                           z3="1.3043"
                           zFract="0.15762835"/>
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                           id="a51"
                           x3="5.85897"
                           xFract="0.66283689"
                           y3="5.97039"
                           yFract="0.67544205"
                           z3="2.79978"
                           zFract="0.33836135"/>
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                           id="a52"
                           x3="7.27947"
                           xFract="0.82354086"
                           y3="7.56146"
                           yFract="0.85544295"
                           z3="4.26198"
                           zFract="0.51507236"/>
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                           id="a53"
                           x3="5.61297"
                           xFract="0.63500642"
                           y3="5.86997"
                           yFract="0.66408134"
                           z3="5.41579"
                           zFract="0.65451357"/>
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                           id="a54"
                           x3="7.27416"
                           xFract="0.82294013"
                           y3="7.28817"
                           yFract="0.82452511"
                           z3="6.90793"
                           zFract="0.83484292"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s22s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s33s34;s18s35;s32;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s24s41;s24s30s42;s15;s9s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s39s44s46s50;s5s15s39s46s51;s28s30s34s36s46s48s51s52;s5s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.545">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77145"
                           xFract="0.99233152"
                           y3="8.64445"
                           yFract="0.97796376"
                           z3="0.04283"
                           zFract="0.00517613"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30852"
                           xFract="0.14803546"
                           y3="1.43749"
                           yFract="0.16262609"
                           z3="1.1453"
                           zFract="0.13841275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0965"
                           xFract="0.01091724"
                           y3="8.69566"
                           yFract="0.98375725"
                           z3="2.56589"
                           zFract="0.31009508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46171"
                           xFract="0.16536615"
                           y3="1.46435"
                           yFract="0.16566482"
                           z3="4.3043"
                           zFract="0.52018685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75338"
                           xFract="0.99028722"
                           y3="8.81849"
                           yFract="0.99765325"
                           z3="5.69767"
                           zFract="0.68857957"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42204"
                           xFract="0.1608782"
                           y3="1.52676"
                           yFract="0.17272538"
                           z3="6.90414"
                           zFract="0.83438489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12612"
                           xFract="0.01426821"
                           y3="3.14768"
                           yFract="0.35610328"
                           z3="0.01374"
                           zFract="0.00166052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.24951"
                           xFract="0.14135954"
                           y3="4.45116"
                           yFract="0.50356855"
                           z3="1.47874"
                           zFract="0.17870992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79935"
                           xFract="0.9954879"
                           y3="2.89467"
                           yFract="0.32747975"
                           z3="2.95196"
                           zFract="0.35675273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.20278"
                           xFract="0.13607288"
                           y3="4.41807"
                           yFract="0.49982501"
                           z3="4.20453"
                           zFract="0.50812937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.5991"
                           xFract="0.97283322"
                           y3="2.71234"
                           yFract="0.3068524"
                           z3="5.68641"
                           zFract="0.68721876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59505"
                           xFract="0.18045117"
                           y3="4.25906"
                           yFract="0.4818359"
                           z3="6.71611"
                           zFract="0.81166093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26529"
                           xFract="0.03001278"
                           y3="6.01549"
                           yFract="0.6805443"
                           z3="8.17032"
                           zFract="0.98740633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70276"
                           xFract="0.19263661"
                           y3="7.39287"
                           yFract="0.83637003"
                           z3="1.53361"
                           zFract="0.18534111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82622"
                           xFract="0.99852776"
                           y3="6.31146"
                           yFract="0.71402798"
                           z3="2.8729"
                           zFract="0.34719811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5742"
                           xFract="0.17809237"
                           y3="7.53573"
                           yFract="0.85253207"
                           z3="4.14138"
                           zFract="0.50049751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03993"
                           xFract="0.00451736"
                           y3="6.03389"
                           yFract="0.68262593"
                           z3="5.53986"
                           zFract="0.66950778"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79787"
                           xFract="0.2033966"
                           y3="7.51108"
                           yFract="0.84974336"
                           z3="6.77028"
                           zFract="0.81820753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91551"
                           xFract="0.32983742"
                           y3="0.11782"
                           yFract="0.01332921"
                           z3="8.0823"
                           zFract="0.97676886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32359"
                           xFract="0.4891363"
                           y3="1.49008"
                           yFract="0.1685757"
                           z3="1.42903"
                           zFract="0.17270233"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80493"
                           xFract="0.31732729"
                           y3="0.35071"
                           yFract="0.03967652"
                           z3="2.77462"
                           zFract="0.33532069"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76722"
                           xFract="0.53932504"
                           y3="1.42527"
                           yFract="0.16124362"
                           z3="3.79633"
                           zFract="0.45879724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1925"
                           xFract="0.36117385"
                           y3="0.24086"
                           yFract="0.02724897"
                           z3="5.55906"
                           zFract="0.67182816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7772"
                           xFract="0.5404541"
                           y3="1.7277"
                           yFract="0.19545812"
                           z3="7.07239"
                           zFract="0.85471838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8632"
                           xFract="0.32391949"
                           y3="2.93391"
                           yFract="0.33191905"
                           z3="0.03939"
                           zFract="0.00476039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40404"
                           xFract="0.49823777"
                           y3="4.25964"
                           yFract="0.48190151"
                           z3="1.46267"
                           zFract="0.17676781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.70796"
                           xFract="0.30635688"
                           y3="2.90199"
                           yFract="0.32830788"
                           z3="2.88923"
                           zFract="0.34917163"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44137"
                           xFract="0.50246099"
                           y3="4.26605"
                           yFract="0.48262669"
                           z3="4.01187"
                           zFract="0.48484586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13834"
                           xFract="0.35504662"
                           y3="2.6375"
                           yFract="0.2983856"
                           z3="5.44414"
                           zFract="0.65793975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3185"
                           xFract="0.48856046"
                           y3="4.20446"
                           yFract="0.47565889"
                           z3="6.87627"
                           zFract="0.83101672"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82274"
                           xFract="0.31934217"
                           y3="5.7532"
                           yFract="0.65087092"
                           z3="0.01245"
                           zFract="0.00150462"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19999"
                           xFract="0.47515319"
                           y3="7.01979"
                           yFract="0.79416275"
                           z3="1.37324"
                           zFract="0.16595995"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88926"
                           xFract="0.32686771"
                           y3="5.63506"
                           yFract="0.6375055"
                           z3="2.8124"
                           zFract="0.33988651"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25928"
                           xFract="0.48186079"
                           y3="7.60354"
                           yFract="0.86020355"
                           z3="3.94754"
                           zFract="0.4770714"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8355"
                           xFract="0.32078573"
                           y3="5.93138"
                           yFract="0.67102877"
                           z3="5.45474"
                           zFract="0.65922079"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34809"
                           xFract="0.49190804"
                           y3="7.20274"
                           yFract="0.81486025"
                           z3="6.9901"
                           zFract="0.8447734"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80414"
                           xFract="0.65663386"
                           y3="8.71023"
                           yFract="0.98540558"
                           z3="0.14902"
                           zFract="0.01800949"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52471"
                           xFract="0.85128535"
                           y3="1.6160"
                           yFract="0.18282128"
                           z3="1.38253"
                           zFract="0.16708267"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.03896"
                           xFract="0.68319951"
                           y3="8.55954"
                           yFract="0.96835772"
                           z3="2.47988"
                           zFract="0.29970053"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28281"
                           xFract="0.82391873"
                           y3="1.09857"
                           yFract="0.1242834"
                           z3="3.94115"
                           zFract="0.47629915"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.72149"
                           xFract="0.6472835"
                           y3="0.0483"
                           yFract="0.00546427"
                           z3="5.6826"
                           zFract="0.68675832"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36202"
                           xFract="0.83287991"
                           y3="1.16443"
                           yFract="0.13173427"
                           z3="7.1837"
                           zFract="0.8681705"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13467"
                           xFract="0.69402737"
                           y3="3.05525"
                           yFract="0.34564649"
                           z3="8.24655"
                           zFract="0.99661894"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5406"
                           xFract="0.85308302"
                           y3="4.78355"
                           yFract="0.54117249"
                           z3="1.42591"
                           zFract="0.17232526"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18273"
                           xFract="0.6994645"
                           y3="3.0567"
                           yFract="0.34581053"
                           z3="2.73223"
                           zFract="0.33019774"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3160"
                           xFract="0.82767358"
                           y3="4.92404"
                           yFract="0.5570664"
                           z3="4.23506"
                           zFract="0.511819"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03339"
                           xFract="0.68256937"
                           y3="2.88392"
                           yFract="0.32626358"
                           z3="5.37431"
                           zFract="0.64950059"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.32967"
                           xFract="0.82922009"
                           y3="4.51311"
                           yFract="0.51057708"
                           z3="6.84545"
                           zFract="0.82729203"/>
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                           id="a49"
                           x3="5.83488"
                           xFract="0.66011154"
                           y3="5.83883"
                           yFract="0.66055841"
                           z3="8.16789"
                           zFract="0.98711266"/>
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                           id="a50"
                           x3="7.3613"
                           xFract="0.83279845"
                           y3="7.14915"
                           yFract="0.8087975"
                           z3="1.28913"
                           zFract="0.15579501"/>
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                           id="a51"
                           x3="5.84681"
                           xFract="0.6614612"
                           y3="5.98577"
                           yFract="0.67718202"
                           z3="2.79616"
                           zFract="0.33792386"/>
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                           id="a52"
                           x3="7.28063"
                           xFract="0.8236721"
                           y3="7.55467"
                           yFract="0.85467479"
                           z3="4.27088"
                           zFract="0.51614795"/>
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                           id="a53"
                           x3="5.60683"
                           xFract="0.63431179"
                           y3="5.86099"
                           yFract="0.66306541"
                           z3="5.40589"
                           zFract="0.65331713"/>
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                           id="a54"
                           x3="7.27628"
                           xFract="0.82317997"
                           y3="7.30348"
                           yFract="0.82625716"
                           z3="6.8989"
                           zFract="0.83375162"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s30s33s34;s18s35;s32;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s24s41;s24s30s42;s15;s9s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s39s44s46s50;s5s15s39s46s51;s28s30s34s36s46s48s51s52;s5s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.546">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76797"
                           xFract="0.99193782"
                           y3="8.63929"
                           yFract="0.97738"
                           z3="0.04419"
                           zFract="0.00534049"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31856"
                           xFract="0.14917131"
                           y3="1.4363"
                           yFract="0.16249146"
                           z3="1.14524"
                           zFract="0.1384055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09001"
                           xFract="0.01018301"
                           y3="8.70746"
                           yFract="0.9850922"
                           z3="2.56394"
                           zFract="0.30985942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45221"
                           xFract="0.16429139"
                           y3="1.45383"
                           yFract="0.16447467"
                           z3="4.30645"
                           zFract="0.52044669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75871"
                           xFract="0.99089022"
                           y3="8.83243"
                           yFract="0.99923031"
                           z3="5.69944"
                           zFract="0.68879348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41565"
                           xFract="0.16015529"
                           y3="1.5274"
                           yFract="0.17279779"
                           z3="6.90984"
                           zFract="0.83507375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12051"
                           xFract="0.01363354"
                           y3="3.15174"
                           yFract="0.35656259"
                           z3="0.01233"
                           zFract="0.00149012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25235"
                           xFract="0.14168084"
                           y3="4.4605"
                           yFract="0.5046252"
                           z3="1.4820"
                           zFract="0.1791039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80458"
                           xFract="0.99607958"
                           y3="2.90711"
                           yFract="0.32888711"
                           z3="2.94497"
                           zFract="0.35590797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19081"
                           xFract="0.13471869"
                           y3="4.41266"
                           yFract="0.49921297"
                           z3="4.20022"
                           zFract="0.50760849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.60262"
                           xFract="0.97323145"
                           y3="2.71527"
                           yFract="0.30718388"
                           z3="5.67405"
                           zFract="0.68572502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5915"
                           xFract="0.18004955"
                           y3="4.26353"
                           yFract="0.4823416"
                           z3="6.71051"
                           zFract="0.81098415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25839"
                           xFract="0.02923217"
                           y3="6.00341"
                           yFract="0.67917767"
                           z3="8.17115"
                           zFract="0.98750664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70945"
                           xFract="0.19339347"
                           y3="7.38612"
                           yFract="0.83560639"
                           z3="1.5335"
                           zFract="0.18532782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.8317"
                           xFract="0.99914772"
                           y3="6.30943"
                           yFract="0.71379832"
                           z3="2.87513"
                           zFract="0.34746761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56778"
                           xFract="0.17736606"
                           y3="7.54219"
                           yFract="0.8532629"
                           z3="4.14604"
                           zFract="0.50106068"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04234"
                           xFract="0.00479001"
                           y3="6.04129"
                           yFract="0.68346311"
                           z3="5.55067"
                           zFract="0.6708142"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80844"
                           xFract="0.2045924"
                           y3="7.49986"
                           yFract="0.84847402"
                           z3="6.78109"
                           zFract="0.81951394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9102"
                           xFract="0.32923669"
                           y3="0.1250"
                           yFract="0.0141415"
                           z3="8.07938"
                           zFract="0.97641597"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31629"
                           xFract="0.48831044"
                           y3="1.46039"
                           yFract="0.16521681"
                           z3="1.42722"
                           zFract="0.17248358"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81519"
                           xFract="0.31848802"
                           y3="0.35186"
                           yFract="0.03980662"
                           z3="2.76809"
                           zFract="0.33453152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.77553"
                           xFract="0.54026517"
                           y3="1.42267"
                           yFract="0.16094948"
                           z3="3.82703"
                           zFract="0.46250742"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.19864"
                           xFract="0.36186848"
                           y3="0.25964"
                           yFract="0.02937359"
                           z3="5.5662"
                           zFract="0.67269105"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77219"
                           xFract="0.53988731"
                           y3="1.72247"
                           yFract="0.19486644"
                           z3="7.08273"
                           zFract="0.85596799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85457"
                           xFract="0.32294316"
                           y3="2.94186"
                           yFract="0.33281845"
                           z3="0.03833"
                           zFract="0.00463229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42262"
                           xFract="0.50033976"
                           y3="4.24983"
                           yFract="0.48079169"
                           z3="1.45646"
                           zFract="0.17601732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.72496"
                           xFract="0.30828012"
                           y3="2.89726"
                           yFract="0.32777276"
                           z3="2.88062"
                           zFract="0.34813109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44706"
                           xFract="0.50310471"
                           y3="4.2699"
                           yFract="0.48306225"
                           z3="4.01095"
                           zFract="0.48473467"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12733"
                           xFract="0.35380104"
                           y3="2.63427"
                           yFract="0.29802018"
                           z3="5.46044"
                           zFract="0.65990965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31171"
                           xFract="0.4877923"
                           y3="4.18781"
                           yFract="0.47377524"
                           z3="6.86423"
                           zFract="0.82956165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83227"
                           xFract="0.32042032"
                           y3="5.75357"
                           yFract="0.65091277"
                           z3="0.0094"
                           zFract="0.00113602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20088"
                           xFract="0.47525388"
                           y3="7.02313"
                           yFract="0.79454061"
                           z3="1.36685"
                           zFract="0.1651877"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88356"
                           xFract="0.32622286"
                           y3="5.65117"
                           yFract="0.63932806"
                           z3="2.7982"
                           zFract="0.3381704"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25469"
                           xFract="0.48134151"
                           y3="7.61187"
                           yFract="0.86114594"
                           z3="3.95493"
                           zFract="0.4779645"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84539"
                           xFract="0.32190461"
                           y3="5.92282"
                           yFract="0.67006036"
                           z3="5.46209"
                           zFract="0.66010906"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34548"
                           xFract="0.49161276"
                           y3="7.19016"
                           yFract="0.81343705"
                           z3="6.99405"
                           zFract="0.84525076"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79914"
                           xFract="0.6560682"
                           y3="8.69543"
                           yFract="0.98373123"
                           z3="0.1604"
                           zFract="0.01938479"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.52103"
                           xFract="0.85086903"
                           y3="1.59904"
                           yFract="0.18090256"
                           z3="1.3918"
                           zFract="0.16820297"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02869"
                           xFract="0.68203764"
                           y3="8.5519"
                           yFract="0.96749339"
                           z3="2.46924"
                           zFract="0.29841465"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28785"
                           xFract="0.82448891"
                           y3="1.11696"
                           yFract="0.1263639"
                           z3="3.94355"
                           zFract="0.47658919"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71946"
                           xFract="0.64705384"
                           y3="0.05484"
                           yFract="0.00620416"
                           z3="5.69045"
                           zFract="0.68770701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34675"
                           xFract="0.83115238"
                           y3="1.17346"
                           yFract="0.13275585"
                           z3="7.16229"
                           zFract="0.86558305"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14143"
                           xFract="0.69479214"
                           y3="3.0571"
                           yFract="0.34585578"
                           z3="8.26658"
                           zFract="0.99903962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54343"
                           xFract="0.85340318"
                           y3="4.7901"
                           yFract="0.5419135"
                           z3="1.43079"
                           zFract="0.17291503"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.18033"
                           xFract="0.69919298"
                           y3="3.05172"
                           yFract="0.34524713"
                           z3="2.73318"
                           zFract="0.33031255"/>
                     <atom elementType="Cu"
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                           x3="7.33184"
                           xFract="0.82946559"
                           y3="4.93183"
                           yFract="0.5579477"
                           z3="4.23889"
                           zFract="0.51228187"/>
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                           id="a47"
                           x3="6.0258"
                           xFract="0.68171069"
                           y3="2.88038"
                           yFract="0.3258631"
                           z3="5.36574"
                           zFract="0.64846489"/>
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                           id="a48"
                           x3="7.34455"
                           xFract="0.83090349"
                           y3="4.50594"
                           yFract="0.50976592"
                           z3="6.83598"
                           zFract="0.82614756"/>
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                           id="a49"
                           x3="5.83944"
                           xFract="0.66062742"
                           y3="5.83646"
                           yFract="0.66029028"
                           z3="8.15669"
                           zFract="0.9857591"/>
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                           id="a50"
                           x3="7.35388"
                           xFract="0.83195902"
                           y3="7.1488"
                           yFract="0.80875791"
                           z3="1.27252"
                           zFract="0.15378765"/>
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                           id="a51"
                           x3="5.83369"
                           xFract="0.65997691"
                           y3="6.00126"
                           yFract="0.67893443"
                           z3="2.79231"
                           zFract="0.33745858"/>
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                           id="a52"
                           x3="7.28149"
                           xFract="0.82376939"
                           y3="7.54669"
                           yFract="0.85377199"
                           z3="4.28016"
                           zFract="0.51726947"/>
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                           id="a53"
                           x3="5.60004"
                           xFract="0.63354362"
                           y3="5.85281"
                           yFract="0.66213999"
                           z3="5.39681"
                           zFract="0.65221978"/>
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                           id="a54"
                           x3="7.27794"
                           xFract="0.82336777"
                           y3="7.31868"
                           yFract="0.82797677"
                           z3="6.88965"
                           zFract="0.83263373"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;;s3s14;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s30s33s34;s18s35;s32;s9;s32s34s37;s9s22s38;s22s23s24s40;s11s24s41;s24s30s42;s15;s9s22s26s28s38s40s44;s15s45;s11s22s24s28s30s40s45s46;s11s43s46s47;s30s36s48;s1s15s37s39s44;s26s28s32s34s39s44s46s50;s5s15s39s46s51;s28s30s34s36s46s48s51s52;s5s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.547">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76589"
                           xFract="0.9917025"
                           y3="8.63346"
                           yFract="0.97672044"
                           z3="0.04552"
                           zFract="0.00550122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32891"
                           xFract="0.15034222"
                           y3="1.43537"
                           yFract="0.16238625"
                           z3="1.14634"
                           zFract="0.13853844"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08258"
                           xFract="0.00934244"
                           y3="8.72055"
                           yFract="0.9865731"
                           z3="2.56286"
                           zFract="0.30972889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44086"
                           xFract="0.16300735"
                           y3="1.44278"
                           yFract="0.16322456"
                           z3="4.30878"
                           zFract="0.52072827"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76501"
                           xFract="0.99160295"
                           y3="0.00706"
                           yFract="0.00079871"
                           z3="5.70047"
                           zFract="0.68891796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40894"
                           xFract="0.15939617"
                           y3="1.52785"
                           yFract="0.1728487"
                           z3="6.91538"
                           zFract="0.83574327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11304"
                           xFract="0.01278844"
                           y3="3.15537"
                           yFract="0.35697326"
                           z3="0.00991"
                           zFract="0.00119765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.25611"
                           xFract="0.14210621"
                           y3="4.47029"
                           yFract="0.50573277"
                           z3="1.4863"
                           zFract="0.17962357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80923"
                           xFract="0.99660564"
                           y3="2.91943"
                           yFract="0.3302809"
                           z3="2.93754"
                           zFract="0.35501003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.17951"
                           xFract="0.1334403"
                           y3="4.40731"
                           yFract="0.49860771"
                           z3="4.19627"
                           zFract="0.50713112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6058"
                           xFract="0.97359121"
                           y3="2.71888"
                           yFract="0.30759228"
                           z3="5.66055"
                           zFract="0.68409351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58741"
                           xFract="0.17958684"
                           y3="4.26818"
                           yFract="0.48286766"
                           z3="6.70453"
                           zFract="0.81026145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2513"
                           xFract="0.02843007"
                           y3="5.99126"
                           yFract="0.67780311"
                           z3="8.17134"
                           zFract="0.9875296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.71656"
                           xFract="0.19419783"
                           y3="7.37919"
                           yFract="0.83482239"
                           z3="1.5321"
                           zFract="0.18515863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83791"
                           xFract="0.99985027"
                           y3="6.30569"
                           yFract="0.7133752"
                           z3="2.87768"
                           zFract="0.34777578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56189"
                           xFract="0.17669971"
                           y3="7.54907"
                           yFract="0.85404125"
                           z3="4.15146"
                           zFract="0.50171571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04587"
                           xFract="0.00518936"
                           y3="6.0495"
                           yFract="0.68439192"
                           z3="5.56241"
                           zFract="0.67223301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81707"
                           xFract="0.20556873"
                           y3="7.48808"
                           yFract="0.84714133"
                           z3="6.79197"
                           zFract="0.82082882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90659"
                           xFract="0.32882829"
                           y3="0.13268"
                           yFract="0.01501035"
                           z3="8.07824"
                           zFract="0.9762782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3102"
                           xFract="0.48762147"
                           y3="1.43135"
                           yFract="0.16193146"
                           z3="1.42437"
                           zFract="0.17213915"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82551"
                           xFract="0.31965554"
                           y3="0.3519"
                           yFract="0.03981114"
                           z3="2.76136"
                           zFract="0.33371818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78314"
                           xFract="0.54112611"
                           y3="1.42001"
                           yFract="0.16064854"
                           z3="3.85869"
                           zFract="0.46633362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2050"
                           xFract="0.362588"
                           y3="0.2780"
                           yFract="0.03145069"
                           z3="5.57336"
                           zFract="0.67355635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7654"
                           xFract="0.53911914"
                           y3="1.71609"
                           yFract="0.19414466"
                           z3="7.09327"
                           zFract="0.85724178"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84596"
                           xFract="0.32196909"
                           y3="2.94991"
                           yFract="0.33372916"
                           z3="0.03773"
                           zFract="0.00455978"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44158"
                           xFract="0.50248475"
                           y3="4.24014"
                           yFract="0.47969544"
                           z3="1.44974"
                           zFract="0.17520519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74241"
                           xFract="0.31025428"
                           y3="2.89275"
                           yFract="0.32726254"
                           z3="2.87117"
                           zFract="0.34698903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45261"
                           xFract="0.50373259"
                           y3="4.27351"
                           yFract="0.48347065"
                           z3="4.01053"
                           zFract="0.48468392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11639"
                           xFract="0.35256338"
                           y3="2.63234"
                           yFract="0.29780184"
                           z3="5.47663"
                           zFract="0.66186626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30549"
                           xFract="0.48708861"
                           y3="4.17216"
                           yFract="0.47200473"
                           z3="6.85189"
                           zFract="0.82807033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84155"
                           xFract="0.32147018"
                           y3="5.75287"
                           yFract="0.65083358"
                           z3="0.00584"
                           zFract="0.00070578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20252"
                           xFract="0.47543941"
                           y3="7.02845"
                           yFract="0.79514247"
                           z3="1.36035"
                           zFract="0.16440215"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87756"
                           xFract="0.32554406"
                           y3="5.66769"
                           yFract="0.641197"
                           z3="2.78473"
                           zFract="0.33654251"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25028"
                           xFract="0.4808426"
                           y3="7.61946"
                           yFract="0.86200461"
                           z3="3.96268"
                           zFract="0.47890111"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8566"
                           xFract="0.32317282"
                           y3="5.91309"
                           yFract="0.66895959"
                           z3="5.46856"
                           zFract="0.66089097"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.34242"
                           xFract="0.49126658"
                           y3="7.17852"
                           yFract="0.81212019"
                           z3="6.99751"
                           zFract="0.84566892"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79343"
                           xFract="0.65542221"
                           y3="8.68042"
                           yFract="0.98203311"
                           z3="0.17101"
                           zFract="0.02066704"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.51708"
                           xFract="0.85042215"
                           y3="1.58086"
                           yFract="0.17884582"
                           z3="1.40073"
                           zFract="0.16928219"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01703"
                           xFract="0.68071853"
                           y3="8.54521"
                           yFract="0.96673654"
                           z3="2.45941"
                           zFract="0.29722667"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29346"
                           xFract="0.82512358"
                           y3="1.13669"
                           yFract="0.12859599"
                           z3="3.94674"
                           zFract="0.47697471"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71771"
                           xFract="0.64685586"
                           y3="0.0608"
                           yFract="0.00687842"
                           z3="5.6979"
                           zFract="0.68860736"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33061"
                           xFract="0.82932643"
                           y3="1.1844"
                           yFract="0.13399352"
                           z3="7.14011"
                           zFract="0.86290253"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14863"
                           xFract="0.69560669"
                           y3="3.05989"
                           yFract="0.34617142"
                           z3="0.01377"
                           zFract="0.00166414"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54612"
                           xFract="0.85370751"
                           y3="4.7950"
                           yFract="0.54246785"
                           z3="1.43567"
                           zFract="0.17350479"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17807"
                           xFract="0.6989373"
                           y3="3.04731"
                           yFract="0.34474822"
                           z3="2.73407"
                           zFract="0.33042011"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34875"
                           xFract="0.83137865"
                           y3="4.93707"
                           yFract="0.55854051"
                           z3="4.24206"
                           zFract="0.51266497"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0187"
                           xFract="0.68090746"
                           y3="2.87715"
                           yFract="0.32549768"
                           z3="5.35723"
                           zFract="0.64743643"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3602"
                           xFract="0.83267401"
                           y3="4.49923"
                           yFract="0.5090068"
                           z3="6.8259"
                           zFract="0.82492936"/>
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                           id="a49"
                           x3="5.84372"
                           xFract="0.66111162"
                           y3="5.83308"
                           yFract="0.6599079"
                           z3="8.14615"
                           zFract="0.98448531"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34673"
                           xFract="0.83115012"
                           y3="7.14871"
                           yFract="0.80874773"
                           z3="1.25471"
                           zFract="0.15163526"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81981"
                           xFract="0.65840664"
                           y3="6.01668"
                           yFract="0.68067893"
                           z3="2.78834"
                           zFract="0.33697879"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28203"
                           xFract="0.82383048"
                           y3="7.53776"
                           yFract="0.85276172"
                           z3="4.28971"
                           zFract="0.51842361"/>
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                           id="a53"
                           x3="5.59265"
                           xFract="0.63270758"
                           y3="5.84548"
                           yFract="0.66131073"
                           z3="5.38864"
                           zFract="0.65123242"/>
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                           id="a54"
                           x3="7.27911"
                           xFract="0.82350014"
                           y3="7.33368"
                           yFract="0.82967375"
                           z3="6.88023"
                           zFract="0.83149529"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.548">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.76516"
                           xFract="0.99161992"
                           y3="8.62716"
                           yFract="0.9760077"
                           z3="0.0467"
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                     <atom elementType="Cu"
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                           x3="1.33942"
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                           y3="1.43476"
                           yFract="0.16231724"
                           z3="1.14858"
                           zFract="0.13880915"/>
                     <atom elementType="Cu"
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                           xFract="0.00841136"
                           y3="8.73463"
                           yFract="0.988166"
                           z3="2.56264"
                           zFract="0.30970231"/>
                     <atom elementType="Cu"
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                           y3="1.43132"
                           yFract="0.16192807"
                           z3="4.31112"
                           zFract="0.52101107"/>
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                           xFract="0.99241863"
                           y3="0.0207"
                           yFract="0.00234183"
                           z3="5.70073"
                           zFract="0.68894938"/>
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                           xFract="0.15859633"
                           y3="1.52815"
                           yFract="0.17288264"
                           z3="6.92075"
                           zFract="0.83639225"/>
                     <atom elementType="Cu"
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                           x3="0.10378"
                           xFract="0.01174084"
                           y3="3.15852"
                           yFract="0.35732963"
                           z3="0.00664"
                           zFract="0.00080246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.26075"
                           xFract="0.14263115"
                           y3="4.4804"
                           yFract="0.50687653"
                           z3="1.49152"
                           zFract="0.18025442"/>
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                           x3="8.8132"
                           xFract="0.99705478"
                           y3="2.93145"
                           yFract="0.33164075"
                           z3="2.92956"
                           zFract="0.35404563"/>
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                           id="a10"
                           x3="1.1691"
                           xFract="0.1322626"
                           y3="4.40219"
                           yFract="0.49802848"
                           z3="4.19278"
                           zFract="0.50670935"/>
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                           x3="8.60864"
                           xFract="0.9739125"
                           y3="2.72314"
                           yFract="0.30807422"
                           z3="5.64598"
                           zFract="0.68233268"/>
                     <atom elementType="Cu"
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                           xFract="0.17905851"
                           y3="4.2730"
                           yFract="0.48341296"
                           z3="6.69823"
                           zFract="0.80950008"/>
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                           y3="5.97914"
                           yFract="0.67643196"
                           z3="8.17084"
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                           y3="7.37227"
                           yFract="0.83403951"
                           z3="1.5294"
                           zFract="0.18483232"/>
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                           xFract="0.00062562"
                           y3="6.30043"
                           yFract="0.71278013"
                           z3="2.88042"
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                           y3="6.05849"
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                           y3="7.47585"
                           yFract="0.84575772"
                           z3="6.80282"
                           zFract="0.82214008"/>
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                           xFract="0.3286156"
                           y3="0.14075"
                           yFract="0.01592333"
                           z3="8.07885"
                           zFract="0.97635192"/>
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                           xFract="0.48708861"
                           y3="1.40323"
                           yFract="0.15875019"
                           z3="1.4205"
                           zFract="0.17167145"/>
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                           xFract="0.32080497"
                           y3="0.35073"
                           yFract="0.03967878"
                           z3="2.75468"
                           zFract="0.33291089"/>
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                           xFract="0.54189314"
                           y3="1.41727"
                           yFract="0.16033856"
                           z3="3.89089"
                           zFract="0.47022508"/>
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                           xFract="0.36331883"
                           y3="0.29571"
                           yFract="0.03345426"
                           z3="5.58055"
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                           xFract="0.5381677"
                           y3="1.70874"
                           yFract="0.19331314"
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                           y3="2.95801"
                           yFract="0.33464553"
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                           zFract="0.00455011"/>
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                           y3="4.2307"
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                           zFract="0.17433746"/>
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                           y3="2.88846"
                           yFract="0.3267772"
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                           zFract="0.34576238"/>
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                           xFract="0.50432314"
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                           y3="2.63176"
                           yFract="0.29773622"
                           z3="5.49247"
                           zFract="0.66378057"/>
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                           xFract="0.48646526"
                           y3="4.15766"
                           yFract="0.47036431"
                           z3="6.83937"
                           zFract="0.82655725"/>
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                           yFract="0.6506175"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;s3s8s10s14;s3s14s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s8s14s26;s14s31;s8s10s14s16s26s28s32;s32s33;s10s12s16s18s30s34;s18s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s43;s9s22s26s28s38s40s44;;s11s22s24s28s30s40s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s36s46s48s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.549">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76575"
                           xFract="0.99168667"
                           y3="8.62064"
                           yFract="0.97527008"
                           z3="0.04761"
                           zFract="0.0057538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34994"
                           xFract="0.15272139"
                           y3="1.4345"
                           yFract="0.16228783"
                           z3="1.15195"
                           zFract="0.13921642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06549"
                           xFract="0.00740901"
                           y3="8.74939"
                           yFract="0.98983583"
                           z3="2.5633"
                           zFract="0.30978207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4135"
                           xFract="0.15991206"
                           y3="1.41958"
                           yFract="0.1605999"
                           z3="4.31329"
                           zFract="0.52127332"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78025"
                           xFract="0.99332708"
                           y3="0.03396"
                           yFract="0.00384196"
                           z3="5.70026"
                           zFract="0.68889258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39443"
                           xFract="0.15775463"
                           y3="1.52835"
                           yFract="0.17290526"
                           z3="6.92594"
                           zFract="0.83701948"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09287"
                           xFract="0.01050657"
                           y3="3.16117"
                           yFract="0.35762943"
                           z3="0.00265"
                           zFract="0.00032026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.2662"
                           xFract="0.14324771"
                           y3="4.49068"
                           yFract="0.50803953"
                           z3="1.49754"
                           zFract="0.18098195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81639"
                           xFract="0.99741567"
                           y3="2.94296"
                           yFract="0.3329429"
                           z3="2.92093"
                           zFract="0.35300267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15976"
                           xFract="0.13120595"
                           y3="4.39743"
                           yFract="0.49748997"
                           z3="4.18983"
                           zFract="0.50635283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61115"
                           xFract="0.97419646"
                           y3="2.72803"
                           yFract="0.30862744"
                           z3="5.63041"
                           zFract="0.68045101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57746"
                           xFract="0.17846118"
                           y3="4.27794"
                           yFract="0.48397183"
                           z3="6.69169"
                           zFract="0.8087097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23678"
                           xFract="0.02678739"
                           y3="5.96714"
                           yFract="0.67507437"
                           z3="8.16964"
                           zFract="0.98732415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73115"
                           xFract="0.19584843"
                           y3="7.36556"
                           yFract="0.8332804"
                           z3="1.5254"
                           zFract="0.18434891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01294"
                           xFract="0.00146393"
                           y3="6.2939"
                           yFract="0.71204138"
                           z3="2.88324"
                           zFract="0.34844773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55196"
                           xFract="0.17557631"
                           y3="7.56404"
                           yFract="0.85573483"
                           z3="4.16453"
                           zFract="0.50329525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05649"
                           xFract="0.00639083"
                           y3="6.06821"
                           yFract="0.68650862"
                           z3="5.58834"
                           zFract="0.67536673"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82836"
                           xFract="0.20684599"
                           y3="7.46327"
                           yFract="0.84433452"
                           z3="6.81355"
                           zFract="0.82343683"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90455"
                           xFract="0.3285975"
                           y3="0.14907"
                           yFract="0.01686458"
                           z3="8.08114"
                           zFract="0.97662867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30233"
                           xFract="0.48673112"
                           y3="1.37633"
                           yFract="0.15570694"
                           z3="1.41561"
                           zFract="0.17108048"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84543"
                           xFract="0.32190913"
                           y3="0.34827"
                           yFract="0.03940048"
                           z3="2.74831"
                           zFract="0.33214105"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79571"
                           xFract="0.54254817"
                           y3="1.41443"
                           yFract="0.16001727"
                           z3="3.92323"
                           zFract="0.47413346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2179"
                           xFract="0.3640474"
                           y3="0.3125"
                           yFract="0.03535374"
                           z3="5.5878"
                           zFract="0.67530147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74717"
                           xFract="0.53705675"
                           y3="1.70064"
                           yFract="0.19239677"
                           z3="7.11531"
                           zFract="0.85990538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82905"
                           xFract="0.32005603"
                           y3="2.96615"
                           yFract="0.33556643"
                           z3="0.03815"
                           zFract="0.00461054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47993"
                           xFract="0.50682336"
                           y3="4.22163"
                           yFract="0.47760137"
                           z3="1.43502"
                           zFract="0.17342623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.77813"
                           xFract="0.31429535"
                           y3="2.88436"
                           yFract="0.32631336"
                           z3="2.85032"
                           zFract="0.34446925"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46258"
                           xFract="0.50486052"
                           y3="4.27987"
                           yFract="0.48419017"
                           z3="4.01078"
                           zFract="0.48471413"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09446"
                           xFract="0.35008239"
                           y3="2.63257"
                           yFract="0.29782786"
                           z3="5.50774"
                           zFract="0.66562599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29534"
                           xFract="0.48594032"
                           y3="4.14445"
                           yFract="0.46886984"
                           z3="6.82683"
                           zFract="0.82504175"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85904"
                           xFract="0.32344886"
                           y3="5.74773"
                           yFract="0.65025208"
                           z3="8.27186"
                           zFract="0.99967772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.20788"
                           xFract="0.4760458"
                           y3="7.04502"
                           yFract="0.79701707"
                           z3="1.34699"
                           zFract="0.16278756"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86539"
                           xFract="0.32416725"
                           y3="5.70095"
                           yFract="0.64495977"
                           z3="2.76083"
                           zFract="0.33365413"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24195"
                           xFract="0.47990021"
                           y3="7.63229"
                           yFract="0.86345609"
                           z3="3.97932"
                           zFract="0.4809121"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88257"
                           xFract="0.32611086"
                           y3="5.89043"
                           yFract="0.66639602"
                           z3="5.47832"
                           zFract="0.6620705"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33516"
                           xFract="0.49044524"
                           y3="7.1587"
                           yFract="0.80987792"
                           z3="7.00267"
                           zFract="0.84629252"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78017"
                           xFract="0.65392208"
                           y3="8.65048"
                           yFract="0.97864594"
                           z3="0.18844"
                           zFract="0.02277351"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50843"
                           xFract="0.84944356"
                           y3="1.54137"
                           yFract="0.17437824"
                           z3="1.41711"
                           zFract="0.17126176"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99032"
                           xFract="0.67769677"
                           y3="8.53511"
                           yFract="0.96559391"
                           z3="2.44377"
                           zFract="0.29533653"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30614"
                           xFract="0.82655809"
                           y3="1.1790"
                           yFract="0.13338261"
                           z3="3.95534"
                           zFract="0.47801405"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71503"
                           xFract="0.64655267"
                           y3="0.07045"
                           yFract="0.00797015"
                           z3="5.71143"
                           zFract="0.6902425"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29637"
                           xFract="0.8254528"
                           y3="1.21149"
                           yFract="0.13705826"
                           z3="7.09475"
                           zFract="0.85742064"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.16408"
                           xFract="0.69735458"
                           y3="3.0680"
                           yFract="0.34708892"
                           z3="0.06124"
                           zFract="0.00740103"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5508"
                           xFract="0.85423697"
                           y3="4.7997"
                           yFract="0.54299957"
                           z3="1.4456"
                           zFract="0.17470486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17407"
                           xFract="0.69848477"
                           y3="3.04015"
                           yFract="0.34393819"
                           z3="2.73567"
                           zFract="0.33061347"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38479"
                           xFract="0.83545592"
                           y3="4.94002"
                           yFract="0.55887425"
                           z3="4.24611"
                           zFract="0.51315443"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00635"
                           xFract="0.67951028"
                           y3="2.87204"
                           yFract="0.32491958"
                           z3="5.34115"
                           zFract="0.64549311"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39308"
                           xFract="0.83639379"
                           y3="4.48714"
                           yFract="0.50763904"
                           z3="6.8043"
                           zFract="0.82231894"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8516"
                           xFract="0.6620031"
                           y3="5.82291"
                           yFract="0.65875735"
                           z3="8.12695"
                           zFract="0.98216494"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33385"
                           xFract="0.82969298"
                           y3="7.1490"
                           yFract="0.80878054"
                           z3="1.21655"
                           zFract="0.14702352"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7907"
                           xFract="0.65511336"
                           y3="6.04652"
                           yFract="0.68405479"
                           z3="2.78066"
                           zFract="0.33605064"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28207"
                           xFract="0.82383501"
                           y3="7.51797"
                           yFract="0.85052284"
                           z3="4.3091"
                           zFract="0.52076695"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.57662"
                           xFract="0.63089407"
                           y3="5.83355"
                           yFract="0.65996107"
                           z3="5.3753"
                           zFract="0.64962024"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27978"
                           xFract="0.82357594"
                           y3="7.36263"
                           yFract="0.83294892"
                           z3="6.86117"
                           zFract="0.82919184"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s2;s7;;;;s10;s12;s3;s3s8s10s14;s3s14s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s27s28;s24s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s33;s10s12s16s18s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s36s46s48s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.550">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76762"
                           xFract="0.99189822"
                           y3="8.61409"
                           yFract="0.97452907"
                           z3="0.04814"
                           zFract="0.00581786"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36029"
                           xFract="0.1538923"
                           y3="1.43465"
                           yFract="0.1623048"
                           z3="1.15642"
                           zFract="0.13975663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05616"
                           xFract="0.00635349"
                           y3="8.76449"
                           yFract="0.99154412"
                           z3="2.56482"
                           zFract="0.30996577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39806"
                           xFract="0.1581653"
                           y3="1.40772"
                           yFract="0.15925815"
                           z3="4.3151"
                           zFract="0.52149206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78898"
                           xFract="0.99431472"
                           y3="0.04668"
                           yFract="0.005281"
                           z3="5.69908"
                           zFract="0.68874997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3866"
                           xFract="0.15686881"
                           y3="1.52849"
                           yFract="0.1729211"
                           z3="6.93097"
                           zFract="0.83762737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08045"
                           xFract="0.00910147"
                           y3="3.16329"
                           yFract="0.35786927"
                           z3="8.27266"
                           zFract="0.99977441"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27238"
                           xFract="0.14394687"
                           y3="4.50095"
                           yFract="0.50920139"
                           z3="1.50419"
                           zFract="0.18178562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81871"
                           xFract="0.99767814"
                           y3="2.9538"
                           yFract="0.33416925"
                           z3="2.91156"
                           zFract="0.35187028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15168"
                           xFract="0.13029184"
                           y3="4.39317"
                           yFract="0.49700803"
                           z3="4.18748"
                           zFract="0.50606883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61334"
                           xFract="0.97444422"
                           y3="2.7335"
                           yFract="0.30924627"
                           z3="5.61393"
                           zFract="0.67845935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57153"
                           xFract="0.1777903"
                           y3="4.28296"
                           yFract="0.48453975"
                           z3="6.6850"
                           zFract="0.8079012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22944"
                           xFract="0.025957"
                           y3="5.95533"
                           yFract="0.67373828"
                           z3="8.16775"
                           zFract="0.98709574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73816"
                           xFract="0.19664148"
                           y3="7.35928"
                           yFract="0.83256993"
                           z3="1.52012"
                           zFract="0.18371081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02084"
                           xFract="0.00235767"
                           y3="6.28634"
                           yFract="0.7111861"
                           z3="2.88601"
                           zFract="0.34878249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54805"
                           xFract="0.17513396"
                           y3="7.57208"
                           yFract="0.85664441"
                           z3="4.17215"
                           zFract="0.50421615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06364"
                           xFract="0.00719972"
                           y3="6.07862"
                           yFract="0.68768632"
                           z3="5.60229"
                           zFract="0.67705262"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83106"
                           xFract="0.20715145"
                           y3="7.45049"
                           yFract="0.8428887"
                           z3="6.8241"
                           zFract="0.82471183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90603"
                           xFract="0.32876493"
                           y3="0.15749"
                           yFract="0.01781716"
                           z3="8.08499"
                           zFract="0.97709396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30086"
                           xFract="0.48656481"
                           y3="1.35096"
                           yFract="0.15283678"
                           z3="1.40973"
                           zFract="0.17036987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8546"
                           xFract="0.32294655"
                           y3="0.34448"
                           yFract="0.0389717"
                           z3="2.74252"
                           zFract="0.33144131"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80039"
                           xFract="0.54307763"
                           y3="1.41148"
                           yFract="0.15968353"
                           z3="3.95524"
                           zFract="0.47800196"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.22419"
                           xFract="0.364759"
                           y3="0.32813"
                           yFract="0.037122"
                           z3="5.59511"
                           zFract="0.6761849"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73613"
                           xFract="0.53580777"
                           y3="1.69199"
                           yFract="0.19141818"
                           z3="7.12692"
                           zFract="0.86130848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82086"
                           xFract="0.31912948"
                           y3="2.97432"
                           yFract="0.33649071"
                           z3="0.03924"
                           zFract="0.00474227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49891"
                           xFract="0.5089706"
                           y3="4.21308"
                           yFract="0.47663409"
                           z3="1.42719"
                           zFract="0.17247996"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79616"
                           xFract="0.31633512"
                           y3="2.88047"
                           yFract="0.32587328"
                           z3="2.8392"
                           zFract="0.34312537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4667"
                           xFract="0.50532662"
                           y3="4.28255"
                           yFract="0.48449337"
                           z3="4.01121"
                           zFract="0.4847661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0833"
                           xFract="0.34881984"
                           y3="2.63475"
                           yFract="0.29807449"
                           z3="5.52219"
                           zFract="0.66737231"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2917"
                           xFract="0.48552852"
                           y3="4.13264"
                           yFract="0.46753375"
                           z3="6.8144"
                           zFract="0.82353955"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86716"
                           xFract="0.32436749"
                           y3="5.74308"
                           yFract="0.64972602"
                           z3="8.26706"
                           zFract="0.99909763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21146"
                           xFract="0.47645081"
                           y3="7.05619"
                           yFract="0.79828076"
                           z3="1.34006"
                           zFract="0.16195005"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8596"
                           xFract="0.32351221"
                           y3="5.71725"
                           yFract="0.64680382"
                           z3="2.75082"
                           zFract="0.33244439"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23804"
                           xFract="0.47945786"
                           y3="7.63745"
                           yFract="0.86403985"
                           z3="3.98823"
                           zFract="0.4819889"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8971"
                           xFract="0.32775466"
                           y3="5.87769"
                           yFract="0.66495472"
                           z3="5.48136"
                           zFract="0.66243789"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33109"
                           xFract="0.48998479"
                           y3="7.1508"
                           yFract="0.80898417"
                           z3="7.00423"
                           zFract="0.84648105"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77276"
                           xFract="0.65308378"
                           y3="8.63589"
                           yFract="0.97699535"
                           z3="0.19456"
                           zFract="0.02351313"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.50375"
                           xFract="0.84891411"
                           y3="1.5204"
                           yFract="0.17200586"
                           z3="1.42431"
                           zFract="0.1721319"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97568"
                           xFract="0.67604052"
                           y3="8.53181"
                           yFract="0.96522057"
                           z3="2.43867"
                           zFract="0.29472018"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31308"
                           xFract="0.82734323"
                           y3="1.20096"
                           yFract="0.13586698"
                           z3="3.96066"
                           zFract="0.47865699"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71409"
                           xFract="0.64644632"
                           y3="0.07385"
                           yFract="0.0083548"
                           z3="5.71739"
                           zFract="0.69096279"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27867"
                           xFract="0.82345036"
                           y3="1.22737"
                           yFract="0.1388548"
                           z3="7.07223"
                           zFract="0.85469904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.17224"
                           xFract="0.69827774"
                           y3="3.07308"
                           yFract="0.34766363"
                           z3="0.08636"
                           zFract="0.01043685"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55264"
                           xFract="0.85444513"
                           y3="4.79953"
                           yFract="0.54298034"
                           z3="1.45072"
                           zFract="0.17532362"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17238"
                           xFract="0.69829358"
                           y3="3.03737"
                           yFract="0.34362369"
                           z3="2.7364"
                           zFract="0.3307017"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40338"
                           xFract="0.83755905"
                           y3="4.93784"
                           yFract="0.55862762"
                           z3="4.24689"
                           zFract="0.51324869"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0013"
                           xFract="0.67893896"
                           y3="2.87038"
                           yFract="0.32473178"
                           z3="5.33398"
                           zFract="0.6446266"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40988"
                           xFract="0.83829441"
                           y3="4.48175"
                           yFract="0.50702926"
                           z3="6.79298"
                           zFract="0.82095088"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85525"
                           xFract="0.66241603"
                           y3="5.81603"
                           yFract="0.657979"
                           z3="8.11823"
                           zFract="0.9811111"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32836"
                           xFract="0.82907189"
                           y3="7.1492"
                           yFract="0.80880316"
                           z3="1.19682"
                           zFract="0.14463909"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77591"
                           xFract="0.65344014"
                           y3="6.06055"
                           yFract="0.68564203"
                           z3="2.7772"
                           zFract="0.33563249"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28153"
                           xFract="0.82377392"
                           y3="7.50753"
                           yFract="0.84934174"
                           z3="4.31869"
                           zFract="0.52192593"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.56829"
                           xFract="0.62995168"
                           y3="5.82902"
                           yFract="0.65944858"
                           z3="5.37019"
                           zFract="0.64900268"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27923"
                           xFract="0.82351371"
                           y3="7.37639"
                           yFract="0.83450562"
                           z3="6.85171"
                           zFract="0.82804857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;;s7s10;s12;s3;s3s8s10s14;s3s14s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s48s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.551">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77072"
                           xFract="0.99224893"
                           y3="8.60772"
                           yFract="0.97380842"
                           z3="0.0482"
                           zFract="0.00582511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37031"
                           xFract="0.15502589"
                           y3="1.43525"
                           yFract="0.16237268"
                           z3="1.16196"
                           zFract="0.14042616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04655"
                           xFract="0.00526629"
                           y3="8.7796"
                           yFract="0.99325354"
                           z3="2.56723"
                           zFract="0.31025702"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38187"
                           xFract="0.15633369"
                           y3="1.39587"
                           yFract="0.15791754"
                           z3="4.31638"
                           zFract="0.52164676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79822"
                           xFract="0.99536006"
                           y3="0.05867"
                           yFract="0.00663745"
                           z3="5.69726"
                           zFract="0.68853002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3784"
                           xFract="0.15594112"
                           y3="1.52863"
                           yFract="0.17293694"
                           z3="6.93587"
                           zFract="0.83821955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06669"
                           xFract="0.00754477"
                           y3="3.16484"
                           yFract="0.35804462"
                           z3="8.26778"
                           zFract="0.99918464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.27917"
                           xFract="0.14471504"
                           y3="4.51106"
                           yFract="0.51034516"
                           z3="1.5113"
                           zFract="0.18264489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8201"
                           xFract="0.99783539"
                           y3="2.96381"
                           yFract="0.3353017"
                           z3="2.90134"
                           zFract="0.35063516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.14505"
                           xFract="0.12954178"
                           y3="4.38953"
                           yFract="0.49659623"
                           z3="4.18582"
                           zFract="0.50586821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61523"
                           xFract="0.97465804"
                           y3="2.73952"
                           yFract="0.30992733"
                           z3="5.59664"
                           zFract="0.67636981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56496"
                           xFract="0.17704703"
                           y3="4.28803"
                           yFract="0.48511333"
                           z3="6.67823"
                           zFract="0.80708302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22213"
                           xFract="0.02513001"
                           y3="5.94379"
                           yFract="0.67243274"
                           z3="8.16519"
                           zFract="0.98678635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74465"
                           xFract="0.19737571"
                           y3="7.35362"
                           yFract="0.8319296"
                           z3="1.51354"
                           zFract="0.1829156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02916"
                           xFract="0.00329893"
                           y3="6.27799"
                           yFract="0.71024145"
                           z3="2.88866"
                           zFract="0.34910275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54489"
                           xFract="0.17477647"
                           y3="7.58043"
                           yFract="0.85758907"
                           z3="4.18041"
                           zFract="0.5052144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07198"
                           xFract="0.00814324"
                           y3="6.08964"
                           yFract="0.68893304"
                           z3="5.6167"
                           zFract="0.67879411"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83188"
                           xFract="0.20724421"
                           y3="7.43763"
                           yFract="0.84143382"
                           z3="6.83439"
                           zFract="0.8259554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90906"
                           xFract="0.32910772"
                           y3="0.16582"
                           yFract="0.01875955"
                           z3="8.09025"
                           zFract="0.97772964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30124"
                           xFract="0.4866078"
                           y3="1.32741"
                           yFract="0.15017252"
                           z3="1.4029"
                           zFract="0.16954444"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86296"
                           xFract="0.32389234"
                           y3="0.3393"
                           yFract="0.03838568"
                           z3="2.73753"
                           zFract="0.33083826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.8038"
                           xFract="0.54346341"
                           y3="1.40842"
                           yFract="0.15933735"
                           z3="3.98651"
                           zFract="0.48178103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.23019"
                           xFract="0.36543779"
                           y3="0.34236"
                           yFract="0.03873187"
                           z3="5.60248"
                           zFract="0.67707559"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72409"
                           xFract="0.53444566"
                           y3="1.68302"
                           yFract="0.19040339"
                           z3="7.13899"
                           zFract="0.86276717"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81294"
                           xFract="0.31823348"
                           y3="2.9825"
                           yFract="0.33741613"
                           z3="0.04096"
                           zFract="0.00495013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51748"
                           xFract="0.51107146"
                           y3="4.20519"
                           yFract="0.47574148"
                           z3="1.41918"
                           zFract="0.17151193"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81415"
                           xFract="0.31837037"
                           y3="2.87676"
                           yFract="0.32545356"
                           z3="2.8278"
                           zFract="0.34174764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47007"
                           xFract="0.50570788"
                           y3="4.28485"
                           yFract="0.48475357"
                           z3="4.01169"
                           zFract="0.48482411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07189"
                           xFract="0.347529"
                           y3="2.63829"
                           yFract="0.29847498"
                           z3="5.53562"
                           zFract="0.66899537"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28918"
                           xFract="0.48524343"
                           y3="4.12234"
                           yFract="0.46636849"
                           z3="6.80226"
                           zFract="0.8220724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87485"
                           xFract="0.32523748"
                           y3="5.73694"
                           yFract="0.64903139"
                           z3="8.26201"
                           zFract="0.99848732"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21547"
                           xFract="0.47690447"
                           y3="7.06916"
                           yFract="0.79974808"
                           z3="1.33295"
                           zFract="0.16109079"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8543"
                           xFract="0.32291261"
                           y3="5.73308"
                           yFract="0.6485947"
                           z3="2.74236"
                           zFract="0.33142198"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23428"
                           xFract="0.47903249"
                           y3="7.64174"
                           yFract="0.86452519"
                           z3="3.99755"
                           zFract="0.48311525"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91245"
                           xFract="0.32949124"
                           y3="5.86417"
                           yFract="0.66342517"
                           z3="5.48306"
                           zFract="0.66264334"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32683"
                           xFract="0.48950285"
                           y3="7.14442"
                           yFract="0.80826239"
                           z3="7.00505"
                           zFract="0.84658015"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76494"
                           xFract="0.65219908"
                           y3="8.6218"
                           yFract="0.97540132"
                           z3="0.19852"
                           zFract="0.0239917"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49881"
                           xFract="0.84835523"
                           y3="1.49887"
                           yFract="0.16957013"
                           z3="1.43069"
                           zFract="0.17290294"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96048"
                           xFract="0.67432091"
                           y3="8.52974"
                           yFract="0.96498639"
                           z3="2.43577"
                           zFract="0.29436971"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32033"
                           xFract="0.82816344"
                           y3="1.2231"
                           yFract="0.13837173"
                           z3="3.9666"
                           zFract="0.47937485"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7134"
                           xFract="0.64636826"
                           y3="0.07611"
                           yFract="0.00861048"
                           z3="5.72278"
                           zFract="0.69161418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26086"
                           xFract="0.82143548"
                           y3="1.24461"
                           yFract="0.1408052"
                           z3="7.0502"
                           zFract="0.85203665"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.18064"
                           xFract="0.69922805"
                           y3="3.07867"
                           yFract="0.34829604"
                           z3="0.11195"
                           zFract="0.01352947"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55406"
                           xFract="0.85460578"
                           y3="4.79773"
                           yFract="0.5427767"
                           z3="1.45599"
                           zFract="0.17596052"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17091"
                           xFract="0.69812728"
                           y3="3.03505"
                           yFract="0.34336122"
                           z3="2.7371"
                           zFract="0.33078629"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42201"
                           xFract="0.8396667"
                           y3="4.93336"
                           yFract="0.55812079"
                           z3="4.24686"
                           zFract="0.51324507"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9971"
                           xFract="0.67846381"
                           y3="2.86948"
                           yFract="0.32462996"
                           z3="5.32766"
                           zFract="0.64386281"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42663"
                           xFract="0.84018937"
                           y3="4.4768"
                           yFract="0.50646925"
                           z3="6.78144"
                           zFract="0.81955624"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85875"
                           xFract="0.662812"
                           y3="5.80792"
                           yFract="0.6570615"
                           z3="8.11004"
                           zFract="0.98012132"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32363"
                           xFract="0.82853677"
                           y3="7.14934"
                           yFract="0.808819"
                           z3="1.17708"
                           zFract="0.14225345"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76126"
                           xFract="0.65178276"
                           y3="6.07374"
                           yFract="0.68713424"
                           z3="2.77414"
                           zFract="0.33526268"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28063"
                           xFract="0.8236721"
                           y3="7.49698"
                           yFract="0.8481482"
                           z3="4.32803"
                           zFract="0.52305469"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.56002"
                           xFract="0.62901608"
                           y3="5.82546"
                           yFract="0.65904583"
                           z3="5.36615"
                           zFract="0.64851444"/>
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                           id="a54"
                           x3="7.27806"
                           xFract="0.82338135"
                           y3="7.38957"
                           yFract="0.8359967"
                           z3="6.84243"
                           zFract="0.82692706"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;s5;s7s10;s12;s3;s3s8s10s14;s3s14s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s42s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.552">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77504"
                           xFract="0.99273766"
                           y3="8.60169"
                           yFract="0.97312623"
                           z3="0.04771"
                           zFract="0.00576589"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37985"
                           xFract="0.15610516"
                           y3="1.43632"
                           yFract="0.16249373"
                           z3="1.16851"
                           zFract="0.14121775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03686"
                           xFract="0.00417004"
                           y3="8.79437"
                           yFract="0.9949245"
                           z3="2.57051"
                           zFract="0.31065342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36523"
                           xFract="0.15445117"
                           y3="1.38422"
                           yFract="0.15659955"
                           z3="4.31696"
                           zFract="0.52171685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80776"
                           xFract="0.99643934"
                           y3="0.06976"
                           yFract="0.00789209"
                           z3="5.69492"
                           zFract="0.68824722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36986"
                           xFract="0.15497498"
                           y3="1.52881"
                           yFract="0.1729573"
                           z3="6.94066"
                           zFract="0.83879843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05179"
                           xFract="0.00585911"
                           y3="3.16582"
                           yFract="0.35815549"
                           z3="8.2627"
                           zFract="0.99857071"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28647"
                           xFract="0.1455409"
                           y3="4.52084"
                           yFract="0.51145159"
                           z3="1.5187"
                           zFract="0.1835392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82051"
                           xFract="0.99788177"
                           y3="2.97284"
                           yFract="0.33632328"
                           z3="2.89024"
                           zFract="0.3492937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.14001"
                           xFract="0.12897159"
                           y3="4.38659"
                           yFract="0.49626362"
                           z3="4.18488"
                           zFract="0.50575461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61685"
                           xFract="0.97484131"
                           y3="2.74603"
                           yFract="0.31066381"
                           z3="5.57866"
                           zFract="0.67419687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55773"
                           xFract="0.17622908"
                           y3="4.29307"
                           yFract="0.48568352"
                           z3="6.67149"
                           zFract="0.80626847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21488"
                           xFract="0.0243098"
                           y3="5.9326"
                           yFract="0.67116679"
                           z3="8.16201"
                           zFract="0.98640204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75042"
                           xFract="0.19802848"
                           y3="7.34877"
                           yFract="0.83138091"
                           z3="1.50566"
                           zFract="0.18196328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03784"
                           xFract="0.00428091"
                           y3="6.2691"
                           yFract="0.7092357"
                           z3="2.89109"
                           zFract="0.34939642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54251"
                           xFract="0.17450721"
                           y3="7.58903"
                           yFract="0.858562"
                           z3="4.18925"
                           zFract="0.50628274"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08145"
                           xFract="0.0092146"
                           y3="6.10118"
                           yFract="0.69023858"
                           z3="5.63139"
                           zFract="0.68056944"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83094"
                           xFract="0.20713787"
                           y3="7.42484"
                           yFract="0.83998686"
                           z3="6.8444"
                           zFract="0.82716514"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91347"
                           xFract="0.32960663"
                           y3="0.17386"
                           yFract="0.01966913"
                           z3="8.09671"
                           zFract="0.97851035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30356"
                           xFract="0.48687027"
                           y3="1.30596"
                           yFract="0.14774584"
                           z3="1.3952"
                           zFract="0.16861387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87037"
                           xFract="0.32473065"
                           y3="0.33274"
                           yFract="0.03764354"
                           z3="2.73356"
                           zFract="0.33035847"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80584"
                           xFract="0.5436942"
                           y3="1.40526"
                           yFract="0.15897985"
                           z3="4.01662"
                           zFract="0.48541991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.23574"
                           xFract="0.36606568"
                           y3="0.35502"
                           yFract="0.04016412"
                           z3="5.60994"
                           zFract="0.67797715"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71128"
                           xFract="0.53299644"
                           y3="1.67395"
                           yFract="0.18937728"
                           z3="7.15152"
                           zFract="0.86428146"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80532"
                           xFract="0.31737141"
                           y3="2.99068"
                           yFract="0.33834155"
                           z3="0.04328"
                           zFract="0.00523051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53539"
                           xFract="0.51309766"
                           y3="4.19809"
                           yFract="0.47493824"
                           z3="1.41107"
                           zFract="0.17053181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83198"
                           xFract="0.32038751"
                           y3="2.87322"
                           yFract="0.32505307"
                           z3="2.81621"
                           zFract="0.34034696"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47258"
                           xFract="0.50599184"
                           y3="4.28671"
                           yFract="0.484964"
                           z3="4.0121"
                           zFract="0.48487366"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06015"
                           xFract="0.34620083"
                           y3="2.64311"
                           yFract="0.29902027"
                           z3="5.5478"
                           zFract="0.67046735"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2879"
                           xFract="0.48509862"
                           y3="4.11363"
                           yFract="0.46538311"
                           z3="6.79056"
                           zFract="0.82065842"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88209"
                           xFract="0.32605655"
                           y3="5.72928"
                           yFract="0.6481648"
                           z3="8.25683"
                           zFract="0.99786131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21974"
                           xFract="0.47738755"
                           y3="7.08377"
                           yFract="0.80140094"
                           z3="1.32561"
                           zFract="0.16020373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84968"
                           xFract="0.32238994"
                           y3="5.74826"
                           yFract="0.65031204"
                           z3="2.73563"
                           zFract="0.33060864"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23068"
                           xFract="0.47862521"
                           y3="7.64512"
                           yFract="0.86490757"
                           z3="4.00728"
                           zFract="0.48429115"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92847"
                           xFract="0.33130361"
                           y3="5.85001"
                           yFract="0.66182322"
                           z3="5.48338"
                           zFract="0.66268201"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32244"
                           xFract="0.4890062"
                           y3="7.13963"
                           yFract="0.80772049"
                           z3="7.00511"
                           zFract="0.8465874"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75682"
                           xFract="0.65128045"
                           y3="8.60837"
                           yFract="0.97388195"
                           z3="0.20005"
                           zFract="0.02417661"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.49356"
                           xFract="0.84776129"
                           y3="1.47697"
                           yFract="0.16709254"
                           z3="1.43613"
                           zFract="0.17356038"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94496"
                           xFract="0.6725651"
                           y3="8.5289"
                           yFract="0.96489136"
                           z3="2.43524"
                           zFract="0.29430566"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32782"
                           xFract="0.8290108"
                           y3="1.24516"
                           yFract="0.14086742"
                           z3="3.97313"
                           zFract="0.48016402"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71293"
                           xFract="0.64631509"
                           y3="0.07709"
                           yFract="0.00872134"
                           z3="5.72757"
                           zFract="0.69219307"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24315"
                           xFract="0.81943191"
                           y3="1.26307"
                           yFract="0.14289361"
                           z3="7.02891"
                           zFract="0.84946369"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.18928"
                           xFract="0.70020551"
                           y3="3.0846"
                           yFract="0.34896691"
                           z3="0.13767"
                           zFract="0.01663781"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55503"
                           xFract="0.85471551"
                           y3="4.7944"
                           yFract="0.54239997"
                           z3="1.46146"
                           zFract="0.17662158"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16968"
                           xFract="0.69798812"
                           y3="3.03316"
                           yFract="0.3431474"
                           z3="2.73781"
                           zFract="0.3308721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44042"
                           xFract="0.84174946"
                           y3="4.92671"
                           yFract="0.55736846"
                           z3="4.24605"
                           zFract="0.51314718"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99383"
                           xFract="0.67809386"
                           y3="2.86947"
                           yFract="0.32462883"
                           z3="5.32238"
                           zFract="0.64322471"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44312"
                           xFract="0.84205491"
                           y3="4.47231"
                           yFract="0.50596129"
                           z3="6.7698"
                           zFract="0.81814952"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86208"
                           xFract="0.66318873"
                           y3="5.79858"
                           yFract="0.65600484"
                           z3="8.10235"
                           zFract="0.97919196"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31971"
                           xFract="0.8280933"
                           y3="7.14934"
                           yFract="0.808819"
                           z3="1.15764"
                           zFract="0.13990407"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.74696"
                           xFract="0.65016497"
                           y3="6.08592"
                           yFract="0.68851219"
                           z3="2.77156"
                           zFract="0.33495088"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27937"
                           xFract="0.82352955"
                           y3="7.48645"
                           yFract="0.84695692"
                           z3="4.33699"
                           zFract="0.52413753"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.55201"
                           xFract="0.62810989"
                           y3="5.8229"
                           yFract="0.65875621"
                           z3="5.36317"
                           zFract="0.64815429"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27629"
                           xFract="0.8231811"
                           y3="7.40208"
                           yFract="0.83741198"
                           z3="6.83343"
                           zFract="0.82583938"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;s5;s7s10;s12;s3;s3s8s10s14;s3s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s20s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s13s18s30;s14;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s42s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.553">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78054"
                           xFract="0.99335989"
                           y3="8.59616"
                           yFract="0.97250061"
                           z3="0.04662"
                           zFract="0.00563416"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38878"
                           xFract="0.15711543"
                           y3="1.4379"
                           yFract="0.16267248"
                           z3="1.17602"
                           zFract="0.14212535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02728"
                           xFract="0.00308624"
                           y3="8.80847"
                           yFract="0.99651966"
                           z3="2.5747"
                           zFract="0.31115979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34849"
                           xFract="0.15255735"
                           y3="1.3729"
                           yFract="0.1553189"
                           z3="4.31666"
                           zFract="0.52168059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81737"
                           xFract="0.99752654"
                           y3="0.07978"
                           yFract="0.00902567"
                           z3="5.69216"
                           zFract="0.68791367"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36101"
                           xFract="0.15397376"
                           y3="1.52908"
                           yFract="0.17298785"
                           z3="6.94539"
                           zFract="0.83937007"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03594"
                           xFract="0.00406596"
                           y3="3.16619"
                           yFract="0.35819735"
                           z3="8.2576"
                           zFract="0.99795436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29415"
                           xFract="0.14640975"
                           y3="4.53014"
                           yFract="0.51250371"
                           z3="1.52621"
                           zFract="0.1844468"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81992"
                           xFract="0.99781503"
                           y3="2.98078"
                           yFract="0.33722155"
                           z3="2.87821"
                           zFract="0.34783984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.1367"
                           xFract="0.12859712"
                           y3="4.38441"
                           yFract="0.49601699"
                           z3="4.1847"
                           zFract="0.50573285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61823"
                           xFract="0.97499744"
                           y3="2.75298"
                           yFract="0.31145008"
                           z3="5.56011"
                           zFract="0.67195505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54983"
                           xFract="0.17533534"
                           y3="4.29806"
                           yFract="0.48624804"
                           z3="6.66487"
                           zFract="0.80546843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20774"
                           xFract="0.02350204"
                           y3="5.9218"
                           yFract="0.66994497"
                           z3="8.15827"
                           zFract="0.98595005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75526"
                           xFract="0.19857604"
                           y3="7.34488"
                           yFract="0.83094083"
                           z3="1.49648"
                           zFract="0.18085385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04682"
                           xFract="0.00529684"
                           y3="6.25992"
                           yFract="0.70819715"
                           z3="2.89323"
                           zFract="0.34965505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54093"
                           xFract="0.17432846"
                           y3="7.59783"
                           yFract="0.85955756"
                           z3="4.1986"
                           zFract="0.50741271"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09196"
                           xFract="0.01040362"
                           y3="6.11316"
                           yFract="0.6915939"
                           z3="5.64615"
                           zFract="0.68235323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82837"
                           xFract="0.20684712"
                           y3="7.41227"
                           yFract="0.83856479"
                           z3="6.85411"
                           zFract="0.82833862"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91907"
                           xFract="0.33024017"
                           y3="0.18143"
                           yFract="0.02052554"
                           z3="8.10419"
                           zFract="0.97941433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30787"
                           xFract="0.48735787"
                           y3="1.28686"
                           yFract="0.14558502"
                           z3="1.38675"
                           zFract="0.16759267"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8767"
                           xFract="0.32544677"
                           y3="0.32482"
                           yFract="0.03674753"
                           z3="2.73077"
                           zFract="0.33002129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80639"
                           xFract="0.54375642"
                           y3="1.40202"
                           yFract="0.1586133"
                           z3="4.04517"
                           zFract="0.48887026"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2407"
                           xFract="0.36662681"
                           y3="0.36593"
                           yFract="0.04139839"
                           z3="5.61747"
                           zFract="0.67888717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69792"
                           xFract="0.531485"
                           y3="1.66501"
                           yFract="0.18836588"
                           z3="7.16449"
                           zFract="0.86584892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79804"
                           xFract="0.31654781"
                           y3="2.99887"
                           yFract="0.33926811"
                           z3="0.04619"
                           zFract="0.00558219"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55241"
                           xFract="0.51502316"
                           y3="4.19193"
                           yFract="0.47424135"
                           z3="1.40297"
                           zFract="0.1695529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84959"
                           xFract="0.32237976"
                           y3="2.86983"
                           yFract="0.32466955"
                           z3="2.80455"
                           zFract="0.33893782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47416"
                           xFract="0.50617059"
                           y3="4.28812"
                           yFract="0.48512351"
                           z3="4.01235"
                           zFract="0.48490387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04799"
                           xFract="0.34482515"
                           y3="2.64912"
                           yFract="0.29970019"
                           z3="5.55857"
                           zFract="0.67176894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28796"
                           xFract="0.48510541"
                           y3="4.10657"
                           yFract="0.4645844"
                           z3="6.77946"
                           zFract="0.81931695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88891"
                           xFract="0.32682811"
                           y3="5.72008"
                           yFract="0.64712398"
                           z3="8.2516"
                           zFract="0.99722925"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2241"
                           xFract="0.4778808"
                           y3="7.09987"
                           yFract="0.80322236"
                           z3="1.31805"
                           zFract="0.15929008"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84594"
                           xFract="0.32196683"
                           y3="5.76269"
                           yFract="0.65194454"
                           z3="2.73076"
                           zFract="0.33002009"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22724"
                           xFract="0.47823604"
                           y3="7.64759"
                           yFract="0.86518701"
                           z3="4.01741"
                           zFract="0.48551538"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94497"
                           xFract="0.33317029"
                           y3="5.83536"
                           yFract="0.66016584"
                           z3="5.4823"
                           zFract="0.66255149"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31799"
                           xFract="0.48850276"
                           y3="7.13649"
                           yFract="0.80736525"
                           z3="7.00439"
                           zFract="0.84650038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74853"
                           xFract="0.65034259"
                           y3="8.59575"
                           yFract="0.97245423"
                           z3="0.19897"
                           zFract="0.02404609"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.48794"
                           xFract="0.84712549"
                           y3="1.45492"
                           yFract="0.16459798"
                           z3="1.44052"
                           zFract="0.17409092"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92936"
                           xFract="0.67080025"
                           y3="8.52928"
                           yFract="0.96493435"
                           z3="2.43721"
                           zFract="0.29454374"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33549"
                           xFract="0.82987852"
                           y3="1.26692"
                           yFract="0.14332917"
                           z3="3.98019"
                           zFract="0.48101724"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71264"
                           xFract="0.64628228"
                           y3="0.07669"
                           yFract="0.00867609"
                           z3="5.73176"
                           zFract="0.69269944"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22576"
                           xFract="0.81746455"
                           y3="1.28265"
                           yFract="0.14510874"
                           z3="7.00856"
                           zFract="0.84700434"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.19817"
                           xFract="0.70121125"
                           y3="3.0907"
                           yFract="0.34965701"
                           z3="0.16317"
                           zFract="0.01971956"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55551"
                           xFract="0.85476982"
                           y3="4.78967"
                           yFract="0.54186486"
                           z3="1.46714"
                           zFract="0.17730803"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16867"
                           xFract="0.69787386"
                           y3="3.03163"
                           yFract="0.34297431"
                           z3="2.73856"
                           zFract="0.33096274"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4584"
                           xFract="0.84378357"
                           y3="4.91803"
                           yFract="0.55638648"
                           z3="4.24453"
                           zFract="0.51296348"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99156"
                           xFract="0.67783705"
                           y3="2.8705"
                           yFract="0.32474535"
                           z3="5.31831"
                           zFract="0.64273284"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45914"
                           xFract="0.84386729"
                           y3="4.46829"
                           yFract="0.5055065"
                           z3="6.75812"
                           zFract="0.81673796"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86527"
                           xFract="0.66354962"
                           y3="5.78803"
                           yFract="0.6548113"
                           z3="8.09509"
                           zFract="0.97831457"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31662"
                           xFract="0.82774372"
                           y3="7.14915"
                           yFract="0.8087975"
                           z3="1.1388"
                           zFract="0.13762721"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73318"
                           xFract="0.64860601"
                           y3="6.09697"
                           yFract="0.6897623"
                           z3="2.76954"
                           zFract="0.33470676"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27777"
                           xFract="0.82334854"
                           y3="7.47607"
                           yFract="0.84578261"
                           z3="4.34544"
                           zFract="0.52515874"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.54447"
                           xFract="0.62725688"
                           y3="5.82134"
                           yFract="0.65857973"
                           z3="5.36124"
                           zFract="0.64792105"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27394"
                           xFract="0.82291524"
                           y3="7.41384"
                           yFract="0.83874241"
                           z3="6.82483"
                           zFract="0.82480005"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;s5;s7s10;s12;s3;s3s8s10s14;s3s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s10s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s16s26s28s32;s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s42s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.554">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78719"
                           xFract="0.99411222"
                           y3="8.59125"
                           yFract="0.97194514"
                           z3="0.04487"
                           zFract="0.00542267"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39698"
                           xFract="0.15804312"
                           y3="1.44001"
                           yFract="0.16291118"
                           z3="1.18445"
                           zFract="0.14314414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01798"
                           xFract="0.00203411"
                           y3="8.8216"
                           yFract="0.99800509"
                           z3="2.5798"
                           zFract="0.31177614"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33197"
                           xFract="0.15068841"
                           y3="1.3621"
                           yFract="0.15409707"
                           z3="4.31534"
                           zFract="0.52152107"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82679"
                           xFract="0.99859224"
                           y3="0.08855"
                           yFract="0.01001784"
                           z3="5.68914"
                           zFract="0.68754869"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35192"
                           xFract="0.15294539"
                           y3="1.52948"
                           yFract="0.1730331"
                           z3="6.95009"
                           zFract="0.83993807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01935"
                           xFract="0.0021891"
                           y3="3.16594"
                           yFract="0.35816907"
                           z3="8.25263"
                           zFract="0.99735372"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3021"
                           xFract="0.14730915"
                           y3="4.5388"
                           yFract="0.51348344"
                           z3="1.53365"
                           zFract="0.18534595"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81835"
                           xFract="0.99763741"
                           y3="2.98755"
                           yFract="0.33798745"
                           z3="2.86524"
                           zFract="0.34627237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13521"
                           xFract="0.12842856"
                           y3="4.38303"
                           yFract="0.49586087"
                           z3="4.18526"
                           zFract="0.50580053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61942"
                           xFract="0.97513206"
                           y3="2.76034"
                           yFract="0.31228273"
                           z3="5.54113"
                           zFract="0.66966126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54127"
                           xFract="0.17436693"
                           y3="4.30293"
                           yFract="0.486799"
                           z3="6.65847"
                           zFract="0.80469497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20074"
                           xFract="0.02271011"
                           y3="5.91143"
                           yFract="0.66877179"
                           z3="8.15406"
                           zFract="0.98544126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7590"
                           xFract="0.19899916"
                           y3="7.34207"
                           yFract="0.83062293"
                           z3="1.48601"
                           zFract="0.17958852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05605"
                           xFract="0.00634105"
                           y3="6.25067"
                           yFract="0.70715068"
                           z3="2.89504"
                           zFract="0.34987379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54016"
                           xFract="0.17424135"
                           y3="7.60673"
                           yFract="0.86056444"
                           z3="4.20837"
                           zFract="0.50859344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10338"
                           xFract="0.01169558"
                           y3="6.12549"
                           yFract="0.69298882"
                           z3="5.66078"
                           zFract="0.68412131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82437"
                           xFract="0.20639459"
                           y3="7.40005"
                           yFract="0.83718232"
                           z3="6.86349"
                           zFract="0.82947222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92561"
                           xFract="0.33098006"
                           y3="0.18833"
                           yFract="0.02130615"
                           z3="8.11246"
                           zFract="0.98041378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31419"
                           xFract="0.48807286"
                           y3="1.2703"
                           yFract="0.14371156"
                           z3="1.3777"
                           zFract="0.16649895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8819"
                           xFract="0.32603506"
                           y3="0.3156"
                           yFract="0.03570445"
                           z3="2.72925"
                           zFract="0.3298376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80538"
                           xFract="0.54364216"
                           y3="1.39873"
                           yFract="0.1582411"
                           z3="4.07182"
                           zFract="0.49209099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.24491"
                           xFract="0.3671031"
                           y3="0.37499"
                           yFract="0.04242336"
                           z3="5.6251"
                           zFract="0.67980928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6842"
                           xFract="0.52993283"
                           y3="1.65639"
                           yFract="0.18739068"
                           z3="7.17783"
                           zFract="0.8674611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79113"
                           xFract="0.31576607"
                           y3="3.00705"
                           yFract="0.34019352"
                           z3="0.04965"
                           zFract="0.00600034"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.56831"
                           xFract="0.51682196"
                           y3="4.18684"
                           yFract="0.4736655"
                           z3="1.39498"
                           zFract="0.16858729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86688"
                           xFract="0.32433581"
                           y3="2.86656"
                           yFract="0.32429961"
                           z3="2.7929"
                           zFract="0.33752988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47476"
                           xFract="0.50623847"
                           y3="4.28903"
                           yFract="0.48522646"
                           z3="4.01233"
                           zFract="0.48490145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03533"
                           xFract="0.3433929"
                           y3="2.65621"
                           yFract="0.3005023"
                           z3="5.56779"
                           zFract="0.6728832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28944"
                           xFract="0.48527285"
                           y3="4.10118"
                           yFract="0.46397462"
                           z3="6.76911"
                           zFract="0.81806613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89532"
                           xFract="0.32755329"
                           y3="5.70936"
                           yFract="0.64591121"
                           z3="8.24642"
                           zFract="0.99660323"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22834"
                           xFract="0.47836048"
                           y3="7.11725"
                           yFract="0.80518859"
                           z3="1.31025"
                           zFract="0.15834743"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84326"
                           xFract="0.32166364"
                           y3="5.77626"
                           yFract="0.65347974"
                           z3="2.72789"
                           zFract="0.32967324"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22394"
                           xFract="0.4778627"
                           y3="7.64911"
                           yFract="0.86535897"
                           z3="4.02796"
                           zFract="0.48679038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96179"
                           xFract="0.33507317"
                           y3="5.82036"
                           yFract="0.65846886"
                           z3="5.47981"
                           zFract="0.66225057"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31355"
                           xFract="0.48800046"
                           y3="7.13502"
                           yFract="0.80719895"
                           z3="7.00289"
                           zFract="0.8463191"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74022"
                           xFract="0.64940246"
                           y3="8.58408"
                           yFract="0.97113398"
                           z3="0.19514"
                           zFract="0.02358322"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.48188"
                           xFract="0.84643991"
                           y3="1.43293"
                           yFract="0.16211021"
                           z3="1.44376"
                           zFract="0.17448249"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91389"
                           xFract="0.66905009"
                           y3="8.53086"
                           yFract="0.96511309"
                           z3="2.44171"
                           zFract="0.29508757"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34325"
                           xFract="0.83075642"
                           y3="1.28815"
                           yFract="0.14573096"
                           z3="3.98773"
                           zFract="0.48192847"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71251"
                           xFract="0.64626758"
                           y3="0.07481"
                           yFract="0.0084634"
                           z3="5.73538"
                           zFract="0.69313693"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2089"
                           xFract="0.81555714"
                           y3="1.30323"
                           yFract="0.14743699"
                           z3="6.98932"
                           zFract="0.84467913"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.20733"
                           xFract="0.70224754"
                           y3="3.0968"
                           yFract="0.35034712"
                           z3="0.18811"
                           zFract="0.02273363"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55548"
                           xFract="0.85476642"
                           y3="4.78367"
                           yFract="0.54118607"
                           z3="1.47307"
                           zFract="0.17802468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16789"
                           xFract="0.69778562"
                           y3="3.03039"
                           yFract="0.34283403"
                           z3="2.7394"
                           zFract="0.33106425"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47575"
                           xFract="0.84574641"
                           y3="4.90747"
                           yFract="0.5551918"
                           z3="4.24239"
                           zFract="0.51270485"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99033"
                           xFract="0.6776979"
                           y3="2.87268"
                           yFract="0.32499198"
                           z3="5.31556"
                           zFract="0.64240049"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47452"
                           xFract="0.84560726"
                           y3="4.46478"
                           yFract="0.50510941"
                           z3="6.74648"
                           zFract="0.81533123"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86829"
                           xFract="0.66389128"
                           y3="5.77632"
                           yFract="0.65348653"
                           z3="8.08823"
                           zFract="0.97748552"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31437"
                           xFract="0.82748917"
                           y3="7.14872"
                           yFract="0.80874886"
                           z3="1.12084"
                           zFract="0.13545669"/>
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                           id="a51"
                           x3="5.72008"
                           xFract="0.64712398"
                           y3="6.10675"
                           yFract="0.69086873"
                           z3="2.7681"
                           zFract="0.33453273"/>
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                           id="a52"
                           x3="7.27585"
                           xFract="0.82313133"
                           y3="7.46593"
                           yFract="0.84463545"
                           z3="4.35326"
                           zFract="0.52610381"/>
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                           id="a53"
                           x3="5.53761"
                           xFract="0.62648079"
                           y3="5.82075"
                           yFract="0.65851298"
                           z3="5.36032"
                           zFract="0.64780986"/>
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                           id="a54"
                           x3="7.27103"
                           xFract="0.82258603"
                           y3="7.42481"
                           yFract="0.83998347"
                           z3="6.81672"
                           zFract="0.82381993"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;s5;s7s10;s12;s3;s3s8s10s14;s3s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24s40;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s42s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.555">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79497"
                           xFract="0.99499238"
                           y3="8.58705"
                           yFract="0.97146998"
                           z3="0.04245"
                           zFract="0.0051302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40434"
                           xFract="0.15887577"
                           y3="1.44264"
                           yFract="0.16320872"
                           z3="1.19371"
                           zFract="0.14426324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00915"
                           xFract="0.00103516"
                           y3="8.83348"
                           yFract="0.9993491"
                           z3="2.58581"
                           zFract="0.31250247"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31599"
                           xFract="0.14888056"
                           y3="1.35197"
                           yFract="0.15295104"
                           z3="4.31285"
                           zFract="0.52122015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83575"
                           xFract="0.9996059"
                           y3="0.09593"
                           yFract="0.01085275"
                           z3="5.68601"
                           zFract="0.68717042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34265"
                           xFract="0.15189665"
                           y3="1.53005"
                           yFract="0.17309759"
                           z3="6.95482"
                           zFract="0.84050971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00222"
                           xFract="0.00025115"
                           y3="3.16504"
                           yFract="0.35806725"
                           z3="8.24792"
                           zFract="0.99678451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31022"
                           xFract="0.14822778"
                           y3="4.54673"
                           yFract="0.51438057"
                           z3="1.54086"
                           zFract="0.1862173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81584"
                           xFract="0.99735345"
                           y3="2.99311"
                           yFract="0.33861646"
                           z3="2.85134"
                           zFract="0.34459252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13562"
                           xFract="0.12847494"
                           y3="4.38244"
                           yFract="0.49579412"
                           z3="4.18653"
                           zFract="0.50595402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62046"
                           xFract="0.97524972"
                           y3="2.76804"
                           yFract="0.31315385"
                           z3="5.52186"
                           zFract="0.66733243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53209"
                           xFract="0.17332838"
                           y3="4.30767"
                           yFract="0.48733524"
                           z3="6.65237"
                           zFract="0.80395777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19393"
                           xFract="0.02193969"
                           y3="5.90152"
                           yFract="0.66765065"
                           z3="8.14948"
                           zFract="0.98488775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76153"
                           xFract="0.19928538"
                           y3="7.34041"
                           yFract="0.83043513"
                           z3="1.47425"
                           zFract="0.17816729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06548"
                           xFract="0.00740788"
                           y3="6.24156"
                           yFract="0.70612005"
                           z3="2.89648"
                           zFract="0.35004782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5402"
                           xFract="0.17424588"
                           y3="7.61565"
                           yFract="0.86157357"
                           z3="4.21847"
                           zFract="0.50981406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11555"
                           xFract="0.0130724"
                           y3="6.13806"
                           yFract="0.69441089"
                           z3="5.67506"
                           zFract="0.68584708"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81911"
                           xFract="0.20579952"
                           y3="7.38832"
                           yFract="0.83585528"
                           z3="6.87258"
                           zFract="0.83057077"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93285"
                           xFract="0.33179913"
                           y3="0.19438"
                           yFract="0.02199059"
                           z3="8.12132"
                           zFract="0.98148454"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32249"
                           xFract="0.48901186"
                           y3="1.25645"
                           yFract="0.14214468"
                           z3="1.36828"
                           zFract="0.16536052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88596"
                           xFract="0.32649437"
                           y3="0.30518"
                           yFract="0.03452562"
                           z3="2.72905"
                           zFract="0.32981343"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80277"
                           xFract="0.54334689"
                           y3="1.39546"
                           yFract="0.15787115"
                           z3="4.09628"
                           zFract="0.49504705"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.24821"
                           xFract="0.36747643"
                           y3="0.38211"
                           yFract="0.04322886"
                           z3="5.63284"
                           zFract="0.68074468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67031"
                           xFract="0.52836142"
                           y3="1.64829"
                           yFract="0.18647431"
                           z3="7.19146"
                           zFract="0.86910832"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78462"
                           xFract="0.31502958"
                           y3="3.01524"
                           yFract="0.34112008"
                           z3="0.05362"
                           zFract="0.00648013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.58286"
                           xFract="0.51846803"
                           y3="4.18295"
                           yFract="0.47322542"
                           z3="1.38723"
                           zFract="0.16765068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88381"
                           xFract="0.32625114"
                           y3="2.8634"
                           yFract="0.32394212"
                           z3="2.78133"
                           zFract="0.33613161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47435"
                           xFract="0.50619208"
                           y3="4.28941"
                           yFract="0.48526945"
                           z3="4.01199"
                           zFract="0.48486036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02211"
                           xFract="0.34189729"
                           y3="2.66425"
                           yFract="0.30141188"
                           z3="5.57533"
                           zFract="0.67379443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29242"
                           xFract="0.48560998"
                           y3="4.09744"
                           yFract="0.46355151"
                           z3="6.75965"
                           zFract="0.81692286"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90139"
                           xFract="0.32824"
                           y3="5.69718"
                           yFract="0.64453326"
                           z3="8.2414"
                           zFract="0.99599655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23224"
                           xFract="0.4788017"
                           y3="7.13568"
                           yFract="0.80727362"
                           z3="1.30223"
                           zFract="0.15737819"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84179"
                           xFract="0.32149733"
                           y3="5.78894"
                           yFract="0.65491425"
                           z3="2.72709"
                           zFract="0.32957656"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22079"
                           xFract="0.47750634"
                           y3="7.64969"
                           yFract="0.86542459"
                           z3="4.03894"
                           zFract="0.48811735"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.97873"
                           xFract="0.33698963"
                           y3="5.80513"
                           yFract="0.65674586"
                           z3="5.47595"
                           zFract="0.66178408"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30914"
                           xFract="0.48750155"
                           y3="7.1352"
                           yFract="0.80721931"
                           z3="7.00063"
                           zFract="0.84604598"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73203"
                           xFract="0.64847591"
                           y3="8.57348"
                           yFract="0.96993478"
                           z3="0.18854"
                           zFract="0.02278559"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.47529"
                           xFract="0.84569437"
                           y3="1.41117"
                           yFract="0.15964846"
                           z3="1.44575"
                           zFract="0.17472298"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89877"
                           xFract="0.66733954"
                           y3="8.53358"
                           yFract="0.96542081"
                           z3="2.44869"
                           zFract="0.29593113"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35103"
                           xFract="0.83163659"
                           y3="1.30868"
                           yFract="0.14805356"
                           z3="3.99571"
                           zFract="0.48289288"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7125"
                           xFract="0.64626644"
                           y3="0.07141"
                           yFract="0.00807875"
                           z3="5.73843"
                           zFract="0.69350553"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19277"
                           xFract="0.81373232"
                           y3="1.32471"
                           yFract="0.14986707"
                           z3="6.97131"
                           zFract="0.84250257"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.2168"
                           xFract="0.7033189"
                           y3="3.10269"
                           yFract="0.35101347"
                           z3="0.21215"
                           zFract="0.02563893"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55495"
                           xFract="0.85470646"
                           y3="4.77657"
                           yFract="0.54038283"
                           z3="1.47927"
                           zFract="0.17877397"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16732"
                           xFract="0.69772113"
                           y3="3.02938"
                           yFract="0.34271976"
                           z3="2.74039"
                           zFract="0.3311839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4923"
                           xFract="0.84761874"
                           y3="4.89522"
                           yFract="0.55380594"
                           z3="4.23968"
                           zFract="0.51237734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99014"
                           xFract="0.67767641"
                           y3="2.87612"
                           yFract="0.32538115"
                           z3="5.31422"
                           zFract="0.64223855"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4891"
                           xFract="0.84725672"
                           y3="4.46182"
                           yFract="0.50477454"
                           z3="6.73495"
                           zFract="0.8139378"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87112"
                           xFract="0.66421144"
                           y3="5.76353"
                           yFract="0.65203957"
                           z3="8.0817"
                           zFract="0.97669635"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31293"
                           xFract="0.82732626"
                           y3="7.14804"
                           yFract="0.80867193"
                           z3="1.1040"
                           zFract="0.13342153"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70778"
                           xFract="0.64573246"
                           y3="6.11517"
                           yFract="0.6918213"
                           z3="2.76729"
                           zFract="0.33443484"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27366"
                           xFract="0.82288357"
                           y3="7.45607"
                           yFract="0.84351997"
                           z3="4.36035"
                           zFract="0.52696066"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.5316"
                           xFract="0.62580087"
                           y3="5.82111"
                           yFract="0.65855371"
                           z3="5.36036"
                           zFract="0.6478147"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26762"
                           xFract="0.82220025"
                           y3="7.43492"
                           yFract="0.84112723"
                           z3="6.80921"
                           zFract="0.82291233"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s6;;;s8;s5s9;s7s10;s12;s3;s3s8s10s14;s3s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8s20;s25;s2s4s8s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s5s9s11s22s38;s22s23s24;s5s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;;s11s22s24s28s30s40s42s45;s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.556">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80382"
                           xFract="0.9959936"
                           y3="8.58362"
                           yFract="0.97108194"
                           z3="0.03936"
                           zFract="0.00475677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4108"
                           xFract="0.1596066"
                           y3="1.44579"
                           yFract="0.16356509"
                           z3="1.20376"
                           zFract="0.14547781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00093"
                           xFract="0.00010521"
                           y3="0.00463"
                           yFract="0.0005238"
                           z3="2.59276"
                           zFract="0.31334239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30084"
                           xFract="0.14716661"
                           y3="1.34268"
                           yFract="0.15190005"
                           z3="4.30906"
                           zFract="0.52076211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00477"
                           xFract="0.00053964"
                           y3="0.10179"
                           yFract="0.0115157"
                           z3="5.68293"
                           zFract="0.6867982"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33328"
                           xFract="0.15083661"
                           y3="1.53084"
                           yFract="0.17318696"
                           z3="6.95962"
                           zFract="0.8410898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82397"
                           xFract="0.99827321"
                           y3="3.16346"
                           yFract="0.3578885"
                           z3="8.24358"
                           zFract="0.99626001"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31842"
                           xFract="0.14915547"
                           y3="4.55381"
                           yFract="0.51518155"
                           z3="1.54771"
                           zFract="0.18704514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81245"
                           xFract="0.99696993"
                           y3="2.99743"
                           yFract="0.33910519"
                           z3="2.83655"
                           zFract="0.34280511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.13797"
                           xFract="0.1287408"
                           y3="4.3826"
                           yFract="0.49581222"
                           z3="4.18845"
                           zFract="0.50618605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62143"
                           xFract="0.97535946"
                           y3="2.77605"
                           yFract="0.31406004"
                           z3="5.50243"
                           zFract="0.66498426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52229"
                           xFract="0.17221968"
                           y3="4.31221"
                           yFract="0.48784886"
                           z3="6.64668"
                           zFract="0.80327012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18731"
                           xFract="0.02119075"
                           y3="5.89207"
                           yFract="0.66658155"
                           z3="8.14463"
                           zFract="0.98430162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76275"
                           xFract="0.1994234"
                           y3="7.33994"
                           yFract="0.83038196"
                           z3="1.46123"
                           zFract="0.17659379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07506"
                           xFract="0.00849169"
                           y3="6.23277"
                           yFract="0.70512562"
                           z3="2.89753"
                           zFract="0.35017471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54106"
                           xFract="0.17434317"
                           y3="7.62451"
                           yFract="0.86257592"
                           z3="4.22885"
                           zFract="0.51106851"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12831"
                           xFract="0.01451596"
                           y3="6.15077"
                           yFract="0.6958488"
                           z3="5.68876"
                           zFract="0.68750277"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81283"
                           xFract="0.20508905"
                           y3="7.3772"
                           yFract="0.83459725"
                           z3="6.88141"
                           zFract="0.8316379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9405"
                           xFract="0.33266459"
                           y3="0.19942"
                           yFract="0.02256078"
                           z3="8.13058"
                           zFract="0.98260364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3327"
                           xFract="0.49016694"
                           y3="1.24543"
                           yFract="0.14089796"
                           z3="1.35872"
                           zFract="0.16420516"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88892"
                           xFract="0.32682924"
                           y3="0.29367"
                           yFract="0.03322347"
                           z3="2.73014"
                           zFract="0.32994516"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79855"
                           xFract="0.54286947"
                           y3="1.39227"
                           yFract="0.15751026"
                           z3="4.11832"
                           zFract="0.49771064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25046"
                           xFract="0.36773098"
                           y3="0.38728"
                           yFract="0.04381375"
                           z3="5.64069"
                           zFract="0.68169337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65644"
                           xFract="0.52679228"
                           y3="1.6409"
                           yFract="0.18563827"
                           z3="7.20525"
                           zFract="0.87077488"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77852"
                           xFract="0.31433947"
                           y3="3.02343"
                           yFract="0.34204663"
                           z3="0.05803"
                           zFract="0.00701309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.59583"
                           xFract="0.51993535"
                           y3="4.18038"
                           yFract="0.47293467"
                           z3="1.37981"
                           zFract="0.16675395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90033"
                           xFract="0.32812008"
                           y3="2.86032"
                           yFract="0.32359367"
                           z3="2.7699"
                           zFract="0.33475027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47292"
                           xFract="0.5060303"
                           y3="4.28925"
                           yFract="0.48525135"
                           z3="4.01126"
                           zFract="0.48477214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00829"
                           xFract="0.34033381"
                           y3="2.6731"
                           yFract="0.3024131"
                           z3="5.58112"
                           zFract="0.67449417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29693"
                           xFract="0.4861202"
                           y3="4.09532"
                           yFract="0.46331167"
                           z3="6.7512"
                           zFract="0.81590165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90716"
                           xFract="0.32889277"
                           y3="5.68362"
                           yFract="0.64299919"
                           z3="8.23661"
                           zFract="0.99541766"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23561"
                           xFract="0.47918295"
                           y3="7.15491"
                           yFract="0.80944915"
                           z3="1.29402"
                           zFract="0.15638598"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84164"
                           xFract="0.32148036"
                           y3="5.80074"
                           yFract="0.65624921"
                           z3="2.7284"
                           zFract="0.32973487"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21779"
                           xFract="0.47716694"
                           y3="7.6493"
                           yFract="0.86538047"
                           z3="4.05035"
                           zFract="0.48949628"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.99561"
                           xFract="0.33889929"
                           y3="5.78982"
                           yFract="0.65501381"
                           z3="5.47076"
                           zFract="0.66115685"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30482"
                           xFract="0.48701282"
                           y3="7.1370"
                           yFract="0.80742295"
                           z3="6.99764"
                           zFract="0.84568463"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72416"
                           xFract="0.64758556"
                           y3="8.56404"
                           yFract="0.96886681"
                           z3="0.1792"
                           zFract="0.02165683"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46809"
                           xFract="0.84487982"
                           y3="1.38982"
                           yFract="0.15723309"
                           z3="1.44641"
                           zFract="0.17480275"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88417"
                           xFract="0.66568781"
                           y3="8.5374"
                           yFract="0.96585298"
                           z3="2.45804"
                           zFract="0.2970611"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35873"
                           xFract="0.83250771"
                           y3="1.32834"
                           yFract="0.15027774"
                           z3="4.00405"
                           zFract="0.48390079"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71256"
                           xFract="0.64627323"
                           y3="0.06645"
                           yFract="0.00751762"
                           z3="5.74097"
                           zFract="0.69381249"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17751"
                           xFract="0.81200593"
                           y3="1.3470"
                           yFract="0.15238878"
                           z3="6.95463"
                           zFract="0.84048675"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.22663"
                           xFract="0.70443099"
                           y3="3.10821"
                           yFract="0.35163796"
                           z3="0.2350"
                           zFract="0.02840042"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55393"
                           xFract="0.85459107"
                           y3="4.76857"
                           yFract="0.53947777"
                           z3="1.48575"
                           zFract="0.1795571"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16696"
                           xFract="0.6976804"
                           y3="3.02852"
                           yFract="0.34262247"
                           z3="2.74158"
                           zFract="0.33132771"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50792"
                           xFract="0.84938587"
                           y3="4.88144"
                           yFract="0.55224698"
                           z3="4.23651"
                           zFract="0.51199424"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99098"
                           xFract="0.67777144"
                           y3="2.8809"
                           yFract="0.32592193"
                           z3="5.31433"
                           zFract="0.64225184"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50272"
                           xFract="0.84879758"
                           y3="4.45943"
                           yFract="0.50450415"
                           z3="6.72356"
                           zFract="0.81256128"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87376"
                           xFract="0.66451011"
                           y3="5.74974"
                           yFract="0.65047948"
                           z3="8.07546"
                           zFract="0.97594223"/>
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                           id="a50"
                           x3="7.31223"
                           xFract="0.82724707"
                           y3="7.14708"
                           yFract="0.80856332"
                           z3="1.08849"
                           zFract="0.1315471"/>
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                           id="a51"
                           x3="5.69637"
                           xFract="0.64444162"
                           y3="6.12217"
                           yFract="0.69261322"
                           z3="2.7671"
                           zFract="0.33441188"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27123"
                           xFract="0.82260866"
                           y3="7.44655"
                           yFract="0.84244296"
                           z3="4.36659"
                           zFract="0.52771478"/>
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                           id="a53"
                           x3="5.52663"
                           xFract="0.6252386"
                           y3="5.82239"
                           yFract="0.65869852"
                           z3="5.36131"
                           zFract="0.64792951"/>
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                           id="a54"
                           x3="7.26376"
                           xFract="0.82176356"
                           y3="7.44412"
                           yFract="0.84216805"
                           z3="6.80239"
                           zFract="0.82208811"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s4;s4s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s4s8s20s21s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s16s18s28s30s34;s18s31s35;s32;s9;s32s34s37;s9s11s22s38;s22s23s24;s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9;s11s22s24s28s30s40s42s45;s7s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s46s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.557">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81369"
                           xFract="0.99711021"
                           y3="8.58102"
                           yFract="0.9707878"
                           z3="0.0356"
                           zFract="0.00430236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4163"
                           xFract="0.16022883"
                           y3="1.44945"
                           yFract="0.16397915"
                           z3="1.21454"
                           zFract="0.1467806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83269"
                           xFract="0.99925972"
                           y3="0.01331"
                           yFract="0.00150579"
                           z3="2.60065"
                           zFract="0.31429592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28679"
                           xFract="0.1455771"
                           y3="1.33441"
                           yFract="0.15096445"
                           z3="4.30385"
                           zFract="0.52013247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01208"
                           xFract="0.00136663"
                           y3="0.1060"
                           yFract="0.01199199"
                           z3="5.68008"
                           zFract="0.68645377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32388"
                           xFract="0.14977317"
                           y3="1.53188"
                           yFract="0.17330462"
                           z3="6.96456"
                           zFract="0.84168681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8063"
                           xFract="0.99627417"
                           y3="3.1612"
                           yFract="0.35763282"
                           z3="8.23974"
                           zFract="0.99579593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3266"
                           xFract="0.15008089"
                           y3="4.55995"
                           yFract="0.51587618"
                           z3="1.55408"
                           zFract="0.18781497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80827"
                           xFract="0.99649704"
                           y3="3.00052"
                           yFract="0.33945477"
                           z3="2.82093"
                           zFract="0.34091739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.14228"
                           xFract="0.1292284"
                           y3="4.38347"
                           yFract="0.49591065"
                           z3="4.19092"
                           zFract="0.50648456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62241"
                           xFract="0.97547033"
                           y3="2.78432"
                           yFract="0.31499564"
                           z3="5.48297"
                           zFract="0.66263246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51191"
                           xFract="0.17104537"
                           y3="4.31653"
                           yFract="0.48833759"
                           z3="6.64146"
                           zFract="0.80263926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18091"
                           xFract="0.02046671"
                           y3="5.88309"
                           yFract="0.66556563"
                           z3="8.13966"
                           zFract="0.98370098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76262"
                           xFract="0.19940869"
                           y3="7.34063"
                           yFract="0.83046002"
                           z3="1.44697"
                           zFract="0.17487043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08476"
                           xFract="0.00958907"
                           y3="6.22449"
                           yFract="0.70418889"
                           z3="2.89821"
                           zFract="0.35025689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54272"
                           xFract="0.17453097"
                           y3="7.63321"
                           yFract="0.86356017"
                           z3="4.23941"
                           zFract="0.51234471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14145"
                           xFract="0.01600252"
                           y3="6.16352"
                           yFract="0.69729123"
                           z3="5.70164"
                           zFract="0.68905935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80576"
                           xFract="0.20428921"
                           y3="7.3668"
                           yFract="0.83342068"
                           z3="6.89001"
                           zFract="0.83267724"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94828"
                           xFract="0.33354476"
                           y3="0.2033"
                           yFract="0.02299973"
                           z3="8.14007"
                           zFract="0.98375053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34474"
                           xFract="0.49152904"
                           y3="1.23732"
                           yFract="0.13998046"
                           z3="1.34931"
                           zFract="0.16306794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89086"
                           xFract="0.32704872"
                           y3="0.28122"
                           yFract="0.03181498"
                           z3="2.73245"
                           zFract="0.33022433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79273"
                           xFract="0.54221104"
                           y3="1.38926"
                           yFract="0.15716974"
                           z3="4.13776"
                           zFract="0.50006002"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25153"
                           xFract="0.36785203"
                           y3="0.3905"
                           yFract="0.04417804"
                           z3="5.64868"
                           zFract="0.68265899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64278"
                           xFract="0.5252469"
                           y3="1.63439"
                           yFract="0.18490178"
                           z3="7.21905"
                           zFract="0.87244265"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77285"
                           xFract="0.31369801"
                           y3="3.03161"
                           yFract="0.34297205"
                           z3="0.06283"
                           zFract="0.00759318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.60702"
                           xFract="0.5212013"
                           y3="4.17923"
                           yFract="0.47280457"
                           z3="1.37283"
                           zFract="0.1659104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9164"
                           xFract="0.32993811"
                           y3="2.85728"
                           yFract="0.32324975"
                           z3="2.75865"
                           zFract="0.33339067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47052"
                           xFract="0.50575879"
                           y3="4.28852"
                           yFract="0.48516876"
                           z3="4.01012"
                           zFract="0.48463437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99383"
                           xFract="0.33869792"
                           y3="2.68262"
                           yFract="0.30349012"
                           z3="5.58512"
                           zFract="0.67497758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30297"
                           xFract="0.48680352"
                           y3="4.09472"
                           yFract="0.46324379"
                           z3="6.74385"
                           zFract="0.81501339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9127"
                           xFract="0.32951952"
                           y3="5.66878"
                           yFract="0.64132031"
                           z3="8.23213"
                           zFract="0.99487624"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23825"
                           xFract="0.47948162"
                           y3="7.17469"
                           yFract="0.8116869"
                           z3="1.28566"
                           zFract="0.15537565"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84291"
                           xFract="0.32162404"
                           y3="5.81169"
                           yFract="0.657488"
                           z3="2.73181"
                           zFract="0.33014698"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21492"
                           xFract="0.47684225"
                           y3="7.64795"
                           yFract="0.86522774"
                           z3="4.06221"
                           zFract="0.49092959"/>
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                           id="a35"
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                           xFract="0.34078068"
                           y3="5.77454"
                           yFract="0.65328515"
                           z3="5.46433"
                           zFract="0.66037977"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30057"
                           xFract="0.48653201"
                           y3="7.14034"
                           yFract="0.80780081"
                           z3="6.99395"
                           zFract="0.84523868"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7168"
                           xFract="0.64675291"
                           y3="8.55583"
                           yFract="0.967938"
                           z3="0.1672"
                           zFract="0.02020659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.46018"
                           xFract="0.84398494"
                           y3="1.3690"
                           yFract="0.15487768"
                           z3="1.44566"
                           zFract="0.17471211"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87025"
                           xFract="0.66411301"
                           y3="8.54224"
                           yFract="0.96640054"
                           z3="2.4696"
                           zFract="0.29845816"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36627"
                           xFract="0.83336072"
                           y3="1.34697"
                           yFract="0.15238538"
                           z3="4.01268"
                           zFract="0.48494375"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71266"
                           xFract="0.64628454"
                           y3="0.05995"
                           yFract="0.00678226"
                           z3="5.74301"
                           zFract="0.69405903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16325"
                           xFract="0.81039267"
                           y3="1.36998"
                           yFract="0.15498855"
                           z3="6.93935"
                           zFract="0.83864011"/>
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                           id="a43"
                           x3="6.23687"
                           xFract="0.70558946"
                           y3="3.11318"
                           yFract="0.35220022"
                           z3="0.25638"
                           zFract="0.03098425"/>
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                           xFract="0.85442363"
                           y3="4.75986"
                           yFract="0.53849239"
                           z3="1.49253"
                           zFract="0.18037648"/>
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                           id="a45"
                           x3="6.16676"
                           xFract="0.69765778"
                           y3="3.02776"
                           yFract="0.34253649"
                           z3="2.74304"
                           zFract="0.33150416"/>
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                           x3="7.52249"
                           xFract="0.8510342"
                           y3="4.86631"
                           yFract="0.55053529"
                           z3="4.23293"
                           zFract="0.51156159"/>
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                           x3="5.99281"
                           xFract="0.67797847"
                           y3="2.88709"
                           yFract="0.32662221"
                           z3="5.31589"
                           zFract="0.64244037"/>
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                           id="a48"
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                           xFract="0.85021625"
                           y3="4.45765"
                           yFract="0.50430278"
                           z3="6.71236"
                           zFract="0.81120773"/>
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                           x3="5.87619"
                           xFract="0.66478502"
                           y3="5.73508"
                           yFract="0.64882096"
                           z3="8.06945"
                           zFract="0.9752159"/>
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                           id="a50"
                           x3="7.31223"
                           xFract="0.82724707"
                           y3="7.14585"
                           yFract="0.80842417"
                           z3="1.07446"
                           zFract="0.12985154"/>
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                           x3="5.6859"
                           xFract="0.64325713"
                           y3="6.1277"
                           yFract="0.69323884"
                           z3="2.7675"
                           zFract="0.33446022"/>
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                           x3="7.26861"
                           xFract="0.82231225"
                           y3="7.43736"
                           yFract="0.84140327"
                           z3="4.3719"
                           zFract="0.52835651"/>
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                           id="a53"
                           x3="5.52284"
                           xFract="0.62480983"
                           y3="5.82453"
                           yFract="0.65894062"
                           z3="5.36311"
                           zFract="0.64814704"/>
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                           x3="7.25954"
                           xFract="0.82128614"
                           y3="7.45235"
                           yFract="0.84309912"
                           z3="6.79635"
                           zFract="0.82135816"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.558">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82452"
                           xFract="0.99833543"
                           y3="8.57928"
                           yFract="0.97059095"
                           z3="0.03121"
                           zFract="0.00377182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42078"
                           xFract="0.16073566"
                           y3="1.45358"
                           yFract="0.16444639"
                           z3="1.22597"
                           zFract="0.14816195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82606"
                           xFract="0.99850966"
                           y3="0.02013"
                           yFract="0.00227735"
                           z3="2.60945"
                           zFract="0.31535943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27407"
                           xFract="0.14413806"
                           y3="1.32731"
                           yFract="0.15016121"
                           z3="4.29714"
                           zFract="0.51932155"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01821"
                           xFract="0.00206013"
                           y3="0.10847"
                           yFract="0.01227143"
                           z3="5.67761"
                           zFract="0.68615526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31454"
                           xFract="0.14871651"
                           y3="1.53322"
                           yFract="0.17345622"
                           z3="6.96967"
                           zFract="0.84230437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78862"
                           xFract="0.99427399"
                           y3="3.15822"
                           yFract="0.35729569"
                           z3="8.23648"
                           zFract="0.99540195"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33471"
                           xFract="0.15099839"
                           y3="4.56509"
                           yFract="0.51645768"
                           z3="1.55987"
                           zFract="0.18851471"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8034"
                           xFract="0.99594609"
                           y3="3.00242"
                           yFract="0.33966972"
                           z3="2.80456"
                           zFract="0.33893902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.14856"
                           xFract="0.12993887"
                           y3="4.38498"
                           yFract="0.49608148"
                           z3="4.19381"
                           zFract="0.50683382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62347"
                           xFract="0.97559025"
                           y3="2.79283"
                           yFract="0.31595839"
                           z3="5.46363"
                           zFract="0.66029517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5010"
                           xFract="0.1698111"
                           y3="4.3206"
                           yFract="0.48879804"
                           z3="6.6368"
                           zFract="0.80207609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17473"
                           xFract="0.01976755"
                           y3="5.87455"
                           yFract="0.66459948"
                           z3="8.13468"
                           zFract="0.98309913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.76113"
                           xFract="0.19924013"
                           y3="7.34243"
                           yFract="0.83066365"
                           z3="1.43153"
                           zFract="0.17300446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09454"
                           xFract="0.0106955"
                           y3="6.21683"
                           yFract="0.7033223"
                           z3="2.89851"
                           zFract="0.35029315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54519"
                           xFract="0.17481041"
                           y3="7.64166"
                           yFract="0.86451614"
                           z3="4.25008"
                           zFract="0.51363421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15476"
                           xFract="0.01750831"
                           y3="6.17621"
                           yFract="0.69872687"
                           z3="5.7135"
                           zFract="0.69049267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79816"
                           xFract="0.2034294"
                           y3="7.35721"
                           yFract="0.83233574"
                           z3="6.89845"
                           zFract="0.83369723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95589"
                           xFract="0.33440569"
                           y3="0.2059"
                           yFract="0.02329387"
                           z3="8.14962"
                           zFract="0.98490467"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35849"
                           xFract="0.49308461"
                           y3="1.23219"
                           yFract="0.1394001"
                           z3="1.34035"
                           zFract="0.1619851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89189"
                           xFract="0.32716525"
                           y3="0.26798"
                           yFract="0.03031711"
                           z3="2.73586"
                           zFract="0.33063643"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78538"
                           xFract="0.54137952"
                           y3="1.38654"
                           yFract="0.15686202"
                           z3="4.15453"
                           zFract="0.50208672"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.25129"
                           xFract="0.36782488"
                           y3="0.3918"
                           yFract="0.04432511"
                           z3="5.65682"
                           zFract="0.68364273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62948"
                           xFract="0.52374225"
                           y3="1.62892"
                           yFract="0.18428295"
                           z3="7.23267"
                           zFract="0.87408867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76761"
                           xFract="0.3131052"
                           y3="3.03978"
                           yFract="0.34389633"
                           z3="0.06794"
                           zFract="0.00821074"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.61628"
                           xFract="0.5222489"
                           y3="4.17959"
                           yFract="0.4728453"
                           z3="1.36638"
                           zFract="0.1651309"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9320"
                           xFract="0.33170297"
                           y3="2.85426"
                           yFract="0.32290809"
                           z3="2.74762"
                           zFract="0.33205766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46719"
                           xFract="0.50538206"
                           y3="4.28723"
                           yFract="0.48502282"
                           z3="4.00853"
                           zFract="0.48444221"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97876"
                           xFract="0.33699302"
                           y3="2.69269"
                           yFract="0.30462935"
                           z3="5.58732"
                           zFract="0.67524346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31054"
                           xFract="0.48765993"
                           y3="4.09554"
                           yFract="0.46333656"
                           z3="6.73768"
                           zFract="0.81426772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91808"
                           xFract="0.33012817"
                           y3="5.6528"
                           yFract="0.63951246"
                           z3="8.2280"
                           zFract="0.99437712"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23998"
                           xFract="0.47967734"
                           y3="7.19477"
                           yFract="0.81395859"
                           z3="1.27722"
                           zFract="0.15435566"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84562"
                           xFract="0.32193063"
                           y3="5.82188"
                           yFract="0.65864082"
                           z3="2.73727"
                           zFract="0.33080684"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21218"
                           xFract="0.47653227"
                           y3="7.64562"
                           yFract="0.86496414"
                           z3="4.07451"
                           zFract="0.49241608"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.34261116"
                           y3="5.75939"
                           yFract="0.6515712"
                           z3="5.45673"
                           zFract="0.65946129"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2964"
                           xFract="0.48606024"
                           y3="7.14513"
                           yFract="0.80834271"
                           z3="6.98959"
                           zFract="0.84471176"/>
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                           id="a37"
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                           xFract="0.64600058"
                           y3="8.5489"
                           yFract="0.967154"
                           z3="0.15268"
                           zFract="0.01845181"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4515"
                           xFract="0.84300296"
                           y3="1.34883"
                           yFract="0.15259581"
                           z3="1.44345"
                           zFract="0.17444502"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85715"
                           xFract="0.66263098"
                           y3="8.54804"
                           yFract="0.9670567"
                           z3="2.48319"
                           zFract="0.30010055"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.83418319"
                           y3="1.36443"
                           yFract="0.15436067"
                           z3="4.02153"
                           zFract="0.4860133"/>
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                           xFract="0.64629586"
                           y3="0.05198"
                           yFract="0.0058806"
                           z3="5.7446"
                           zFract="0.69425119"/>
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                           xFract="0.80890611"
                           y3="1.39355"
                           yFract="0.15765507"
                           z3="6.92548"
                           zFract="0.83696389"/>
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                           xFract="0.70679658"
                           y3="3.11743"
                           yFract="0.35268103"
                           z3="0.27604"
                           zFract="0.03336022"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.85420868"
                           y3="4.75065"
                           yFract="0.53745045"
                           z3="1.49963"
                           zFract="0.18123454"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16669"
                           xFract="0.69764986"
                           y3="3.02702"
                           yFract="0.34245277"
                           z3="2.74485"
                           zFract="0.3317229"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53594"
                           xFract="0.85255582"
                           y3="4.84999"
                           yFract="0.54868898"
                           z3="4.2290"
                           zFract="0.51108664"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.99556"
                           xFract="0.67828958"
                           y3="2.89471"
                           yFract="0.32748428"
                           z3="5.31885"
                           zFract="0.6427981"/>
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                           xFract="0.85150143"
                           y3="4.45653"
                           yFract="0.50417607"
                           z3="6.70137"
                           zFract="0.80987956"/>
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                           id="a49"
                           x3="5.87838"
                           xFract="0.66503278"
                           y3="5.71966"
                           yFract="0.64707647"
                           z3="8.06364"
                           zFract="0.97451375"/>
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                           id="a50"
                           x3="7.31284"
                           xFract="0.82731608"
                           y3="7.14439"
                           yFract="0.808259"
                           z3="1.06206"
                           zFract="0.12835296"/>
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                           id="a51"
                           x3="5.67641"
                           xFract="0.64218351"
                           y3="6.13176"
                           yFract="0.69369816"
                           z3="2.76847"
                           zFract="0.33457745"/>
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                           id="a52"
                           x3="7.26585"
                           xFract="0.82200001"
                           y3="7.42852"
                           yFract="0.84040319"
                           z3="4.37622"
                           zFract="0.52887859"/>
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                           id="a53"
                           x3="5.52036"
                           xFract="0.62452926"
                           y3="5.82748"
                           yFract="0.65927436"
                           z3="5.36567"
                           zFract="0.64845643"/>
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                           x3="7.25505"
                           xFract="0.82077818"
                           y3="7.45957"
                           yFract="0.84391593"
                           z3="6.79118"
                           zFract="0.82073335"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.559">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.83623"
                           xFract="0.99966021"
                           y3="8.57842"
                           yFract="0.97049365"
                           z3="0.0262"
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                           xFract="0.16112596"
                           y3="1.45817"
                           yFract="0.16496566"
                           z3="1.2380"
                           zFract="0.14961581"/>
                     <atom elementType="Cu"
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                           xFract="0.99786141"
                           y3="0.02495"
                           yFract="0.00282264"
                           z3="2.61913"
                           zFract="0.31652928"/>
                     <atom elementType="Cu"
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                           y3="1.32151"
                           yFract="0.14950504"
                           z3="4.28885"
                           zFract="0.51831968"/>
                     <atom elementType="Cu"
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                           x3="0.0230"
                           xFract="0.00260204"
                           y3="0.10915"
                           yFract="0.01234836"
                           z3="5.67566"
                           zFract="0.6859196"/>
                     <atom elementType="Cu"
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                           x3="1.30534"
                           xFract="0.1476757"
                           y3="1.53489"
                           yFract="0.17364515"
                           z3="6.97498"
                           zFract="0.8429461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77108"
                           xFract="0.99228966"
                           y3="3.15453"
                           yFract="0.35687823"
                           z3="8.23387"
                           zFract="0.99508653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34269"
                           xFract="0.15190118"
                           y3="4.56919"
                           yFract="0.51692152"
                           z3="1.5650"
                           zFract="0.18913469"/>
                     <atom elementType="Cu"
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                           x3="8.79796"
                           xFract="0.99533065"
                           y3="3.00315"
                           yFract="0.33975231"
                           z3="2.78753"
                           zFract="0.3368809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.15679"
                           xFract="0.13086994"
                           y3="4.38705"
                           yFract="0.49631566"
                           z3="4.1970"
                           zFract="0.50721934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62472"
                           xFract="0.97573166"
                           y3="2.80151"
                           yFract="0.31694038"
                           z3="5.44453"
                           zFract="0.65798688"/>
                     <atom elementType="Cu"
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                           xFract="0.16851914"
                           y3="4.32438"
                           yFract="0.48922568"
                           z3="6.63277"
                           zFract="0.80158905"/>
                     <atom elementType="Cu"
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                           y3="5.86645"
                           yFract="0.66368311"
                           z3="8.12984"
                           zFract="0.9825142"/>
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                           xFract="0.1989177"
                           y3="7.34523"
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                           z3="1.41498"
                           zFract="0.17100434"/>
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                           xFract="0.01180758"
                           y3="6.20994"
                           yFract="0.70254282"
                           z3="2.89844"
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                           yFract="0.86543364"
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                           yFract="0.70014442"
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                           y3="7.3485"
                           yFract="0.83135037"
                           z3="6.9068"
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                           xFract="0.33521911"
                           y3="0.20714"
                           yFract="0.02343416"
                           z3="8.15913"
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                     <atom elementType="Cu"
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                           xFract="0.49481779"
                           y3="1.23004"
                           yFract="0.13915686"
                           z3="1.33217"
                           zFract="0.16099652"/>
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                           xFract="0.32719579"
                           y3="0.2541"
                           yFract="0.02874684"
                           z3="2.74022"
                           zFract="0.33116335"/>
                     <atom elementType="Cu"
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                           xFract="0.5403817"
                           y3="1.38422"
                           yFract="0.15659955"
                           z3="4.16858"
                           zFract="0.50378471"/>
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                           xFract="0.36763821"
                           y3="0.39128"
                           yFract="0.04426628"
                           z3="5.66515"
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                     <atom elementType="Cu"
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                           xFract="0.52229529"
                           y3="1.62465"
                           yFract="0.18379987"
                           z3="7.2459"
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                           yFract="0.3448161"
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                           y3="4.18152"
                           yFract="0.47306364"
                           z3="1.36053"
                           zFract="0.16442391"/>
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                           xFract="0.33341126"
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                           z3="2.73683"
                           zFract="0.33075366"/>
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                           z3="5.58773"
                           zFract="0.67529301"/>
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                           xFract="0.48868264"
                           y3="4.09763"
                           yFract="0.463573"
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                           zFract="0.81367071"/>
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                           yFract="0.63759375"
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                           yFract="0.65971897"
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s22s38;s22s23s24;s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11;s11s22s28s30s40s42s45;s7s11s46s47;s30s36s48;s1s37s39s44;s26s28s32s34s39s44s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.560">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00948"
                           xFract="0.00107249"
                           y3="8.57843"
                           yFract="0.97049478"
                           z3="0.02064"
                           zFract="0.0024944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42664"
                           xFract="0.16139861"
                           y3="1.46317"
                           yFract="0.16553132"
                           z3="1.25057"
                           zFract="0.15113493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81553"
                           xFract="0.99731838"
                           y3="0.02768"
                           yFract="0.00313149"
                           z3="2.62964"
                           zFract="0.31779945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25332"
                           xFract="0.14179057"
                           y3="1.31713"
                           yFract="0.14900953"
                           z3="4.27898"
                           zFract="0.51712686"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02629"
                           xFract="0.00297424"
                           y3="0.10802"
                           yFract="0.01222052"
                           z3="5.67434"
                           zFract="0.68576007"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29634"
                           xFract="0.14665751"
                           y3="1.5369"
                           yFract="0.17387254"
                           z3="6.98052"
                           zFract="0.84361563"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75383"
                           xFract="0.99033813"
                           y3="3.15011"
                           yFract="0.35637819"
                           z3="8.23198"
                           zFract="0.99485811"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35052"
                           xFract="0.152787"
                           y3="4.57223"
                           yFract="0.51726544"
                           z3="1.56943"
                           zFract="0.18967006"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79207"
                           xFract="0.9946643"
                           y3="3.00277"
                           yFract="0.33970932"
                           z3="2.76995"
                           zFract="0.33475631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.16692"
                           xFract="0.13201597"
                           y3="4.38959"
                           yFract="0.49660301"
                           z3="4.20033"
                           zFract="0.50762178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62627"
                           xFract="0.97590702"
                           y3="2.81036"
                           yFract="0.3179416"
                           z3="5.42581"
                           zFract="0.65572452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47772"
                           xFract="0.16717739"
                           y3="4.32786"
                           yFract="0.48961938"
                           z3="6.62944"
                           zFract="0.80118661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16299"
                           xFract="0.01843938"
                           y3="5.85876"
                           yFract="0.66281313"
                           z3="8.12527"
                           zFract="0.98196191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.75414"
                           xFract="0.19844933"
                           y3="7.34888"
                           yFract="0.83139336"
                           z3="1.39744"
                           zFract="0.16888458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1142"
                           xFract="0.01291967"
                           y3="6.20391"
                           yFract="0.70186063"
                           z3="2.89804"
                           zFract="0.35023635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55253"
                           xFract="0.1756408"
                           y3="7.65745"
                           yFract="0.86630249"
                           z3="4.27156"
                           zFract="0.51623013"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18095"
                           xFract="0.02047123"
                           y3="6.20101"
                           yFract="0.70153255"
                           z3="5.73323"
                           zFract="0.69287709"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78244"
                           xFract="0.20165097"
                           y3="7.34076"
                           yFract="0.83047472"
                           z3="6.91516"
                           zFract="0.83571668"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96958"
                           xFract="0.33595447"
                           y3="0.20695"
                           yFract="0.02341266"
                           z3="8.16851"
                           zFract="0.98718758"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39054"
                           xFract="0.49671049"
                           y3="1.23085"
                           yFract="0.1392485"
                           z3="1.32504"
                           zFract="0.16013484"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89181"
                           xFract="0.3271562"
                           y3="0.23973"
                           yFract="0.02712113"
                           z3="2.74535"
                           zFract="0.33178333"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76637"
                           xFract="0.53922888"
                           y3="1.38245"
                           yFract="0.15639931"
                           z3="4.17996"
                           zFract="0.50516001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.2465"
                           xFract="0.36728298"
                           y3="0.38903"
                           yFract="0.04401173"
                           z3="5.67367"
                           zFract="0.6856791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60455"
                           xFract="0.52092186"
                           y3="1.62173"
                           yFract="0.18346953"
                           z3="7.25853"
                           zFract="0.87721392"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75842"
                           xFract="0.31206552"
                           y3="3.05599"
                           yFract="0.3457302"
                           z3="0.07877"
                           zFract="0.00951958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.62851"
                           xFract="0.52363251"
                           y3="4.18504"
                           yFract="0.47346187"
                           z3="1.35536"
                           zFract="0.1637991"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9617"
                           xFract="0.33506299"
                           y3="2.84814"
                           yFract="0.32221572"
                           z3="2.72631"
                           zFract="0.32948229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45805"
                           xFract="0.50434803"
                           y3="4.28294"
                           yFract="0.48453749"
                           z3="4.00404"
                           zFract="0.48389958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94688"
                           xFract="0.33338637"
                           y3="2.7140"
                           yFract="0.3070402"
                           z3="5.58642"
                           zFract="0.67513469"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33003"
                           xFract="0.48986487"
                           y3="4.10082"
                           yFract="0.46393389"
                           z3="6.72907"
                           zFract="0.81322718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92859"
                           xFract="0.33131719"
                           y3="5.61808"
                           yFract="0.63558452"
                           z3="8.2209"
                           zFract="0.99351906"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24024"
                           xFract="0.47970675"
                           y3="7.23488"
                           yFract="0.81849631"
                           z3="1.26047"
                           zFract="0.15233137"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85533"
                           xFract="0.32302914"
                           y3="5.84038"
                           yFract="0.66073376"
                           z3="2.75396"
                           zFract="0.33282387"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20713"
                           xFract="0.47596095"
                           y3="7.63805"
                           yFract="0.86410773"
                           z3="4.10048"
                           zFract="0.49555463"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05873"
                           xFract="0.34604019"
                           y3="5.72992"
                           yFract="0.6482372"
                           z3="5.43849"
                           zFract="0.65725693"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28815"
                           xFract="0.48512691"
                           y3="7.15848"
                           yFract="0.80985303"
                           z3="6.97904"
                           zFract="0.84343676"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69972"
                           xFract="0.64482062"
                           y3="8.53909"
                           yFract="0.96604417"
                           z3="0.11683"
                           zFract="0.01411924"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43161"
                           xFract="0.84075276"
                           y3="1.31061"
                           yFract="0.14827191"
                           z3="1.4346"
                           zFract="0.17337548"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83384"
                           xFract="0.65999388"
                           y3="8.56213"
                           yFract="0.96865073"
                           z3="2.51558"
                           zFract="0.30401497"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38683"
                           xFract="0.83568671"
                           y3="1.39529"
                           yFract="0.15785192"
                           z3="4.03949"
                           zFract="0.48818381"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71281"
                           xFract="0.64630151"
                           y3="0.03207"
                           yFract="0.00362814"
                           z3="5.74648"
                           zFract="0.69447839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12744"
                           xFract="0.80634141"
                           y3="1.44198"
                           yFract="0.16313405"
                           z3="6.90203"
                           zFract="0.83412989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.27016"
                           xFract="0.70935562"
                           y3="3.1232"
                           yFract="0.3533338"
                           z3="0.30942"
                           zFract="0.03739428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54565"
                           xFract="0.85365434"
                           y3="4.73163"
                           yFract="0.53529868"
                           z3="1.51484"
                           zFract="0.18307271"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16678"
                           xFract="0.69766004"
                           y3="3.02535"
                           yFract="0.34226384"
                           z3="2.74971"
                           zFract="0.33231025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55918"
                           xFract="0.85518501"
                           y3="4.81457"
                           yFract="0.54468184"
                           z3="4.22023"
                           zFract="0.51002676"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00337"
                           xFract="0.67917314"
                           y3="2.9142"
                           yFract="0.32968922"
                           z3="5.32854"
                           zFract="0.64396916"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54548"
                           xFract="0.8536351"
                           y3="4.45639"
                           yFract="0.50416023"
                           z3="6.68009"
                           zFract="0.80730781"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88202"
                           xFract="0.66544458"
                           y3="5.68712"
                           yFract="0.64339515"
                           z3="8.0525"
                           zFract="0.97316745"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31555"
                           xFract="0.82762267"
                           y3="7.14087"
                           yFract="0.80786077"
                           z3="1.04247"
                           zFract="0.12598545"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6604"
                           xFract="0.64037227"
                           y3="6.13553"
                           yFract="0.69412467"
                           z3="2.77189"
                           zFract="0.33499076"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.26009"
                           xFract="0.82134837"
                           y3="7.41178"
                           yFract="0.83850936"
                           z3="4.38159"
                           zFract="0.52952757"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.51981"
                           xFract="0.62446704"
                           y3="5.83548"
                           yFract="0.66017941"
                           z3="5.37278"
                           zFract="0.64931569"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24567"
                           xFract="0.819717"
                           y3="7.47069"
                           yFract="0.84517396"
                           z3="6.78371"
                           zFract="0.81983058"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;s1;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s22s38;s22s23s24;s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11;s11s22s28s30s40s42s45;s7s11s46s47;s30s36s48;s37s39s44;s26s28s32s34s39s44s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.561">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02264"
                           xFract="0.00256131"
                           y3="8.57931"
                           yFract="0.97059434"
                           z3="0.01456"
                           zFract="0.00175962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42801"
                           xFract="0.1615536"
                           y3="1.46852"
                           yFract="0.16613658"
                           z3="1.2636"
                           zFract="0.15270964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81166"
                           xFract="0.99688056"
                           y3="0.02826"
                           yFract="0.00319711"
                           z3="2.64089"
                           zFract="0.31915904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24557"
                           xFract="0.1409138"
                           y3="1.31424"
                           yFract="0.14868258"
                           z3="4.26755"
                           zFract="0.51574551"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02799"
                           xFract="0.00316656"
                           y3="0.1051"
                           yFract="0.01189017"
                           z3="5.67373"
                           zFract="0.68568635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28762"
                           xFract="0.145671"
                           y3="1.53929"
                           yFract="0.17414293"
                           z3="6.98629"
                           zFract="0.84431295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73703"
                           xFract="0.98843752"
                           y3="3.14497"
                           yFract="0.35579669"
                           z3="8.23084"
                           zFract="0.99472034"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.35816"
                           xFract="0.15365133"
                           y3="4.5742"
                           yFract="0.51748831"
                           z3="1.57313"
                           zFract="0.19011722"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78585"
                           xFract="0.99396062"
                           y3="3.00131"
                           yFract="0.33954415"
                           z3="2.75193"
                           zFract="0.33257854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.17888"
                           xFract="0.13336903"
                           y3="4.39252"
                           yFract="0.49693449"
                           z3="4.20364"
                           zFract="0.50802181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62821"
                           xFract="0.97612649"
                           y3="2.81933"
                           yFract="0.31895639"
                           z3="5.40762"
                           zFract="0.6535262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46545"
                           xFract="0.16578926"
                           y3="4.33102"
                           yFract="0.48997687"
                           z3="6.62687"
                           zFract="0.80087602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15742"
                           xFract="0.01780924"
                           y3="5.85147"
                           yFract="0.6619884"
                           z3="8.1211"
                           zFract="0.98145795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74877"
                           xFract="0.19784182"
                           y3="7.35323"
                           yFract="0.83188548"
                           z3="1.37902"
                           zFract="0.16665848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1240"
                           xFract="0.01402837"
                           y3="6.1988"
                           yFract="0.70128253"
                           z3="2.89735"
                           zFract="0.35015296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55738"
                           xFract="0.17618949"
                           y3="7.66461"
                           yFract="0.86711252"
                           z3="4.28225"
                           zFract="0.51752205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19338"
                           xFract="0.02187746"
                           y3="6.21292"
                           yFract="0.70287995"
                           z3="5.74067"
                           zFract="0.69377624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77486"
                           xFract="0.20079343"
                           y3="7.33405"
                           yFract="0.82971561"
                           z3="6.92361"
                           zFract="0.83673789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97517"
                           xFract="0.33658688"
                           y3="0.20532"
                           yFract="0.02322826"
                           z3="8.17773"
                           zFract="0.98830185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40855"
                           xFract="0.498748"
                           y3="1.23457"
                           yFract="0.13966935"
                           z3="1.31924"
                           zFract="0.15943389"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89099"
                           xFract="0.32706343"
                           y3="0.22504"
                           yFract="0.02545922"
                           z3="2.75107"
                           zFract="0.33247461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75494"
                           xFract="0.53793578"
                           y3="1.38133"
                           yFract="0.1562726"
                           z3="4.18873"
                           zFract="0.50621989"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.24181"
                           xFract="0.36675239"
                           y3="0.38518"
                           yFract="0.04357618"
                           z3="5.68241"
                           zFract="0.68673535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59314"
                           xFract="0.51963103"
                           y3="1.62029"
                           yFract="0.18330662"
                           z3="7.27031"
                           zFract="0.87863757"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75447"
                           xFract="0.31161865"
                           y3="3.06396"
                           yFract="0.34663187"
                           z3="0.08434"
                           zFract="0.01019273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.63134"
                           xFract="0.52395267"
                           y3="4.19014"
                           yFract="0.47403884"
                           z3="1.3509"
                           zFract="0.16326009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97577"
                           xFract="0.33665476"
                           y3="2.84497"
                           yFract="0.32185709"
                           z3="2.71608"
                           zFract="0.32824597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45243"
                           xFract="0.50371223"
                           y3="4.27995"
                           yFract="0.48419922"
                           z3="4.00118"
                           zFract="0.48355394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93023"
                           xFract="0.33150273"
                           y3="2.72503"
                           yFract="0.30828804"
                           z3="5.58343"
                           zFract="0.67477334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34179"
                           xFract="0.49119531"
                           y3="4.10494"
                           yFract="0.4644"
                           z3="6.72667"
                           zFract="0.81293713"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93384"
                           xFract="0.33191113"
                           y3="5.5997"
                           yFract="0.63350516"
                           z3="8.21795"
                           zFract="0.99316255"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2386"
                           xFract="0.47952122"
                           y3="7.25448"
                           yFract="0.8207137"
                           z3="1.25236"
                           zFract="0.15135126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86221"
                           xFract="0.32380749"
                           y3="5.84894"
                           yFract="0.66170217"
                           z3="2.76489"
                           zFract="0.33414479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20481"
                           xFract="0.47569849"
                           y3="7.63281"
                           yFract="0.86351492"
                           z3="4.11414"
                           zFract="0.49720548"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.07251"
                           xFract="0.34759914"
                           y3="5.71578"
                           yFract="0.64663752"
                           z3="5.42808"
                           zFract="0.65599885"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28399"
                           xFract="0.48465628"
                           y3="7.16673"
                           yFract="0.81078637"
                           z3="6.97295"
                           zFract="0.84270077"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69629"
                           xFract="0.64443257"
                           y3="8.53626"
                           yFract="0.96572401"
                           z3="0.09596"
                           zFract="0.01159704"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42038"
                           xFract="0.83948229"
                           y3="1.29258"
                           yFract="0.14623214"
                           z3="1.42797"
                           zFract="0.17257422"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82378"
                           xFract="0.65885577"
                           y3="8.57023"
                           yFract="0.9695671"
                           z3="2.53398"
                           zFract="0.30623866"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39262"
                           xFract="0.83634175"
                           y3="1.40845"
                           yFract="0.15934074"
                           z3="4.04843"
                           zFract="0.48926424"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71268"
                           xFract="0.64628681"
                           y3="0.02048"
                           yFract="0.00231694"
                           z3="5.74676"
                           zFract="0.69451223"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11801"
                           xFract="0.80527457"
                           y3="1.46654"
                           yFract="0.16591258"
                           z3="6.89242"
                           zFract="0.83296849"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.28199"
                           xFract="0.71069398"
                           y3="3.12451"
                           yFract="0.35348201"
                           z3="0.32284"
                           zFract="0.03901613"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54276"
                           xFract="0.85332738"
                           y3="4.72229"
                           yFract="0.53424202"
                           z3="1.52295"
                           zFract="0.18405282"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16681"
                           xFract="0.69766343"
                           y3="3.02432"
                           yFract="0.34214731"
                           z3="2.75287"
                           zFract="0.33269214"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5689"
                           xFract="0.85628465"
                           y3="4.79584"
                           yFract="0.54256288"
                           z3="4.21541"
                           zFract="0.50944425"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.00816"
                           xFract="0.67971505"
                           y3="2.9260"
                           yFract="0.33102418"
                           z3="5.33498"
                           zFract="0.64474745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55291"
                           xFract="0.85447567"
                           y3="4.45745"
                           yFract="0.50428015"
                           z3="6.66984"
                           zFract="0.80606907"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88345"
                           xFract="0.66560636"
                           y3="5.67028"
                           yFract="0.64149001"
                           z3="8.04713"
                           zFract="0.97251847"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31747"
                           xFract="0.82783988"
                           y3="7.13893"
                           yFract="0.8076413"
                           z3="1.03539"
                           zFract="0.12512982"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65386"
                           xFract="0.63963238"
                           y3="6.13535"
                           yFract="0.6941043"
                           z3="2.7742"
                           zFract="0.33526993"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25721"
                           xFract="0.82102255"
                           y3="7.40384"
                           yFract="0.83761109"
                           z3="4.38255"
                           zFract="0.52964359"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.52191"
                           xFract="0.62470462"
                           y3="5.84038"
                           yFract="0.66073376"
                           z3="5.37716"
                           zFract="0.64984503"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24103"
                           xFract="0.81919207"
                           y3="7.47445"
                           yFract="0.84559934"
                           z3="6.78153"
                           zFract="0.81956712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;s1;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s22s38;s22s23s24;s7s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s37s39s44;s26s28s32s34s39s44s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.562">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03632"
                           xFract="0.00410895"
                           y3="8.58106"
                           yFract="0.97079232"
                           z3="0.00803"
                           zFract="0.00097045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42835"
                           xFract="0.16159207"
                           y3="1.47418"
                           yFract="0.1667769"
                           z3="1.27702"
                           zFract="0.15433149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80867"
                           xFract="0.99654229"
                           y3="0.02668"
                           yFract="0.00301836"
                           z3="2.65279"
                           zFract="0.32059719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23967"
                           xFract="0.14024632"
                           y3="1.31291"
                           yFract="0.14853211"
                           z3="4.25463"
                           zFract="0.51418409"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02807"
                           xFract="0.00317561"
                           y3="0.10048"
                           yFract="0.0113675"
                           z3="5.67386"
                           zFract="0.68570206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27923"
                           xFract="0.14472182"
                           y3="1.54208"
                           yFract="0.17445857"
                           z3="6.99226"
                           zFract="0.84503444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72081"
                           xFract="0.98660251"
                           y3="3.13912"
                           yFract="0.35513487"
                           z3="8.23048"
                           zFract="0.99467683"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36561"
                           xFract="0.15449417"
                           y3="4.57514"
                           yFract="0.51759465"
                           z3="1.5761"
                           zFract="0.19047615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77944"
                           xFract="0.99323544"
                           y3="2.99881"
                           yFract="0.33926132"
                           z3="2.73361"
                           zFract="0.33036452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.19261"
                           xFract="0.13492233"
                           y3="4.39576"
                           yFract="0.49730104"
                           z3="4.20679"
                           zFract="0.50840249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.6307"
                           xFract="0.97640819"
                           y3="2.82839"
                           yFract="0.31998136"
                           z3="5.39009"
                           zFract="0.65140765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45284"
                           xFract="0.16436267"
                           y3="4.33383"
                           yFract="0.49029477"
                           z3="6.62514"
                           zFract="0.80066695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15201"
                           xFract="0.01719719"
                           y3="5.84454"
                           yFract="0.66120439"
                           z3="8.11747"
                           zFract="0.98101926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.74228"
                           xFract="0.19710759"
                           y3="7.35808"
                           yFract="0.83243417"
                           z3="1.35987"
                           zFract="0.16434414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13371"
                           xFract="0.01512688"
                           y3="6.19468"
                           yFract="0.70081642"
                           z3="2.89639"
                           zFract="0.35003694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56299"
                           xFract="0.17682416"
                           y3="7.67117"
                           yFract="0.86785466"
                           z3="4.29284"
                           zFract="0.51880188"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20503"
                           xFract="0.02319545"
                           y3="6.22435"
                           yFract="0.70417305"
                           z3="5.74623"
                           zFract="0.69444818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76782"
                           xFract="0.19999698"
                           y3="7.32843"
                           yFract="0.82907981"
                           z3="6.93222"
                           zFract="0.83777843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9797"
                           xFract="0.33709936"
                           y3="0.20228"
                           yFract="0.02288434"
                           z3="8.18676"
                           zFract="0.98939315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4277"
                           xFract="0.50091447"
                           y3="1.2411"
                           yFract="0.1404081"
                           z3="1.31498"
                           zFract="0.15891906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88986"
                           xFract="0.32693559"
                           y3="0.21018"
                           yFract="0.02377808"
                           z3="2.75718"
                           zFract="0.33321302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74237"
                           xFract="0.53651371"
                           y3="1.38098"
                           yFract="0.156233"
                           z3="4.19503"
                           zFract="0.50698126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.23552"
                           xFract="0.36604079"
                           y3="0.37986"
                           yFract="0.04297431"
                           z3="5.69138"
                           zFract="0.6878194"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58254"
                           xFract="0.51843183"
                           y3="1.62043"
                           yFract="0.18332246"
                           z3="7.28101"
                           zFract="0.87993069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75096"
                           xFract="0.31122156"
                           y3="3.07177"
                           yFract="0.34751543"
                           z3="0.08992"
                           zFract="0.01086709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.63199"
                           xFract="0.52402621"
                           y3="4.19679"
                           yFract="0.47479117"
                           z3="1.34719"
                           zFract="0.16281173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9893"
                           xFract="0.33818543"
                           y3="2.84168"
                           yFract="0.32148489"
                           z3="2.70616"
                           zFract="0.32704711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44627"
                           xFract="0.50301533"
                           y3="4.27638"
                           yFract="0.48379534"
                           z3="3.99796"
                           zFract="0.4831648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91323"
                           xFract="0.32957948"
                           y3="2.73619"
                           yFract="0.3095506"
                           z3="5.57885"
                           zFract="0.67421983"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35476"
                           xFract="0.49266263"
                           y3="4.10978"
                           yFract="0.46494755"
                           z3="6.72553"
                           zFract="0.81279936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93914"
                           xFract="0.33251073"
                           y3="5.58092"
                           yFract="0.63138054"
                           z3="8.2154"
                           zFract="0.99285437"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23575"
                           xFract="0.47919879"
                           y3="7.27351"
                           yFract="0.8228666"
                           z3="1.24458"
                           zFract="0.15041102"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87031"
                           xFract="0.32472386"
                           y3="5.85718"
                           yFract="0.66263438"
                           z3="2.7773"
                           zFract="0.33564458"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20263"
                           xFract="0.47545186"
                           y3="7.62664"
                           yFract="0.86281689"
                           z3="4.12821"
                           zFract="0.49890588"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08516"
                           xFract="0.34903026"
                           y3="5.70213"
                           yFract="0.64509327"
                           z3="5.41701"
                           zFract="0.65466101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27972"
                           xFract="0.4841732"
                           y3="7.17578"
                           yFract="0.81181021"
                           z3="6.96636"
                           zFract="0.84190435"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69423"
                           xFract="0.64419952"
                           y3="8.53483"
                           yFract="0.96556223"
                           z3="0.07346"
                           zFract="0.00887785"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40833"
                           xFract="0.83811905"
                           y3="1.27523"
                           yFract="0.1442693"
                           z3="1.41995"
                           zFract="0.17160498"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81485"
                           xFract="0.6578455"
                           y3="8.57888"
                           yFract="0.97054569"
                           z3="2.55358"
                           zFract="0.30860738"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39767"
                           xFract="0.83691306"
                           y3="1.41992"
                           yFract="0.16063836"
                           z3="4.05721"
                           zFract="0.49032533"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7124"
                           xFract="0.64625513"
                           y3="0.0081"
                           yFract="0.00091637"
                           z3="5.74659"
                           zFract="0.69449169"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10989"
                           xFract="0.80435594"
                           y3="1.49113"
                           yFract="0.16869449"
                           z3="6.88417"
                           zFract="0.83197145"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.29399"
                           xFract="0.71205156"
                           y3="3.12469"
                           yFract="0.35350237"
                           z3="0.33395"
                           zFract="0.0403588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53965"
                           xFract="0.85297554"
                           y3="4.71337"
                           yFract="0.53323289"
                           z3="1.53139"
                           zFract="0.18507282"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16675"
                           xFract="0.69765665"
                           y3="3.02309"
                           yFract="0.34200816"
                           z3="2.75656"
                           zFract="0.33313809"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57734"
                           xFract="0.85723949"
                           y3="4.77666"
                           yFract="0.54039301"
                           z3="4.21029"
                           zFract="0.50882548"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01334"
                           xFract="0.68030107"
                           y3="2.93908"
                           yFract="0.33250394"
                           z3="5.34221"
                           zFract="0.64562122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55896"
                           xFract="0.85516012"
                           y3="4.4593"
                           yFract="0.50448944"
                           z3="6.65989"
                           zFract="0.80486658"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88465"
                           xFract="0.66574211"
                           y3="5.6533"
                           yFract="0.63956903"
                           z3="8.04188"
                           zFract="0.97188399"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31964"
                           xFract="0.82808538"
                           y3="7.13694"
                           yFract="0.80741616"
                           z3="1.03015"
                           zFract="0.12449655"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64828"
                           xFract="0.63900111"
                           y3="6.13387"
                           yFract="0.69393687"
                           z3="2.77682"
                           zFract="0.33558657"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25439"
                           xFract="0.82070351"
                           y3="7.39616"
                           yFract="0.83674224"
                           z3="4.38231"
                           zFract="0.52961458"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.52565"
                           xFract="0.62512773"
                           y3="5.84575"
                           yFract="0.66134128"
                           z3="5.38197"
                           zFract="0.65042633"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23658"
                           xFract="0.81868863"
                           y3="7.4769"
                           yFract="0.84587651"
                           z3="6.78047"
                           zFract="0.81943902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;s1;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s22s38;s22s23s24;s7s11s24s41;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s37s39s44;s26s28s32s34s39s44s50;s39s46s51;s28s30s34s35s36s46s51s52;s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.563">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05039"
                           xFract="0.00570072"
                           y3="8.58366"
                           yFract="0.97108646"
                           z3="0.00109"
                           zFract="0.00013173"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4277"
                           xFract="0.16151853"
                           y3="1.48007"
                           yFract="0.16744325"
                           z3="1.29076"
                           zFract="0.155992"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80647"
                           xFract="0.9962934"
                           y3="0.02293"
                           yFract="0.00259412"
                           z3="2.66519"
                           zFract="0.32209576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23563"
                           xFract="0.13978927"
                           y3="1.31315"
                           yFract="0.14855926"
                           z3="4.24033"
                           zFract="0.5124559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02654"
                           xFract="0.00300252"
                           y3="0.09427"
                           yFract="0.01066495"
                           z3="5.67472"
                           zFract="0.68580599"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27123"
                           xFract="0.14381677"
                           y3="1.54526"
                           yFract="0.17481833"
                           z3="6.99842"
                           zFract="0.84577889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70531"
                           xFract="0.98484897"
                           y3="3.1326"
                           yFract="0.35439724"
                           z3="8.23092"
                           zFract="0.99473001"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37287"
                           xFract="0.1553155"
                           y3="4.57506"
                           yFract="0.5175856"
                           z3="1.57836"
                           zFract="0.19074928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77295"
                           xFract="0.99250122"
                           y3="2.99532"
                           yFract="0.33886649"
                           z3="2.71511"
                           zFract="0.32812874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2080"
                           xFract="0.13666343"
                           y3="4.39924"
                           yFract="0.49769474"
                           z3="4.20961"
                           zFract="0.5087433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63384"
                           xFract="0.97676343"
                           y3="2.83749"
                           yFract="0.32101087"
                           z3="5.37337"
                           zFract="0.64938699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43994"
                           xFract="0.16290327"
                           y3="4.33629"
                           yFract="0.49057308"
                           z3="6.62427"
                           zFract="0.8005618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14677"
                           xFract="0.01660438"
                           y3="5.83797"
                           yFract="0.66046111"
                           z3="8.11447"
                           zFract="0.9806567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.73476"
                           xFract="0.19625684"
                           y3="7.36326"
                           yFract="0.83302019"
                           z3="1.34015"
                           zFract="0.16196093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14332"
                           xFract="0.01621408"
                           y3="6.19157"
                           yFract="0.70046458"
                           z3="2.89521"
                           zFract="0.34989433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56936"
                           xFract="0.17754481"
                           y3="7.67704"
                           yFract="0.86851875"
                           z3="4.30331"
                           zFract="0.52006721"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2157"
                           xFract="0.02440257"
                           y3="6.23519"
                           yFract="0.7053994"
                           z3="5.74974"
                           zFract="0.69487237"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76156"
                           xFract="0.19928877"
                           y3="7.32394"
                           yFract="0.82857184"
                           z3="6.94108"
                           zFract="0.83884919"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98302"
                           xFract="0.33747496"
                           y3="0.19794"
                           yFract="0.02239334"
                           z3="8.19564"
                           zFract="0.99046632"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44784"
                           xFract="0.50319295"
                           y3="1.25031"
                           yFract="0.14145005"
                           z3="1.31243"
                           zFract="0.15861089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88856"
                           xFract="0.32678852"
                           y3="0.19529"
                           yFract="0.02209354"
                           z3="2.7635"
                           zFract="0.33397681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.72881"
                           xFract="0.53497964"
                           y3="1.3815"
                           yFract="0.15629183"
                           z3="4.1990"
                           zFract="0.50746105"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.22763"
                           xFract="0.36514818"
                           y3="0.37324"
                           yFract="0.04222538"
                           z3="5.70056"
                           zFract="0.68892883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57281"
                           xFract="0.51733106"
                           y3="1.62225"
                           yFract="0.18352836"
                           z3="7.29038"
                           zFract="0.88106308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74786"
                           xFract="0.31087085"
                           y3="3.07932"
                           yFract="0.34836957"
                           z3="0.09542"
                           zFract="0.01153178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.63052"
                           xFract="0.5238599"
                           y3="4.20492"
                           yFract="0.47571093"
                           z3="1.34425"
                           zFract="0.16245642"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00225"
                           xFract="0.33965049"
                           y3="2.83825"
                           yFract="0.32109685"
                           z3="2.6966"
                           zFract="0.32589175"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43971"
                           xFract="0.50227319"
                           y3="4.27227"
                           yFract="0.48333037"
                           z3="3.99443"
                           zFract="0.48273819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89601"
                           xFract="0.32763135"
                           y3="2.7474"
                           yFract="0.31081881"
                           z3="5.57279"
                           zFract="0.67348747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36877"
                           xFract="0.49424761"
                           y3="4.11516"
                           yFract="0.4655562"
                           z3="6.72562"
                           zFract="0.81281024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94454"
                           xFract="0.33312164"
                           y3="5.56196"
                           yFract="0.62923556"
                           z3="8.2132"
                           zFract="0.9925885"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.23173"
                           xFract="0.478744"
                           y3="7.29184"
                           yFract="0.82494031"
                           z3="1.23723"
                           zFract="0.14952275"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8795"
                           xFract="0.32576354"
                           y3="5.86523"
                           yFract="0.66354509"
                           z3="2.79098"
                           zFract="0.33729784"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20061"
                           xFract="0.47522333"
                           y3="7.61955"
                           yFract="0.86201479"
                           z3="4.14268"
                           zFract="0.50065462"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.09654"
                           xFract="0.35031771"
                           y3="5.68905"
                           yFract="0.6436135"
                           z3="5.40543"
                           zFract="0.65326154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27528"
                           xFract="0.4836709"
                           y3="7.18543"
                           yFract="0.81290193"
                           z3="6.95932"
                           zFract="0.84105355"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69364"
                           xFract="0.64413277"
                           y3="8.5348"
                           yFract="0.96555883"
                           z3="0.04962"
                           zFract="0.00599672"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39553"
                           xFract="0.83667096"
                           y3="1.25849"
                           yFract="0.14237547"
                           z3="1.41062"
                           zFract="0.17047742"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80706"
                           xFract="0.6569642"
                           y3="8.58796"
                           yFract="0.97157293"
                           z3="2.5742"
                           zFract="0.31109937"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40188"
                           xFract="0.83738935"
                           y3="1.42958"
                           yFract="0.16173122"
                           z3="4.06576"
                           zFract="0.49135862"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71194"
                           xFract="0.64620309"
                           y3="8.8344"
                           yFract="0.99945318"
                           z3="5.74591"
                           zFract="0.69440951"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10307"
                           xFract="0.80358438"
                           y3="1.51555"
                           yFract="0.17145717"
                           z3="6.87726"
                           zFract="0.83113636"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.30598"
                           xFract="0.71340801"
                           y3="3.12373"
                           yFract="0.35339376"
                           z3="0.34274"
                           zFract="0.0414211"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53636"
                           xFract="0.85260334"
                           y3="4.70509"
                           yFract="0.53229615"
                           z3="1.54016"
                           zFract="0.1861327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16653"
                           xFract="0.69763176"
                           y3="3.02163"
                           yFract="0.34184299"
                           z3="2.76077"
                           zFract="0.33364688"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58451"
                           xFract="0.85805064"
                           y3="4.75723"
                           yFract="0.53819486"
                           z3="4.20483"
                           zFract="0.50816562"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.01874"
                           xFract="0.68091198"
                           y3="2.95337"
                           yFract="0.3341206"
                           z3="5.35005"
                           zFract="0.64656871"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56365"
                           xFract="0.85569071"
                           y3="4.46197"
                           yFract="0.50479151"
                           z3="6.65027"
                           zFract="0.80370398"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88563"
                           xFract="0.66585298"
                           y3="5.63634"
                           yFract="0.63765031"
                           z3="8.03675"
                           zFract="0.97126401"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32199"
                           xFract="0.82835124"
                           y3="7.13497"
                           yFract="0.80719329"
                           z3="1.02676"
                           zFract="0.12408686"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64361"
                           xFract="0.63847278"
                           y3="6.1312"
                           yFract="0.6936348"
                           z3="2.77966"
                           zFract="0.33592979"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25171"
                           xFract="0.82040032"
                           y3="7.3887"
                           yFract="0.83589827"
                           z3="4.38086"
                           zFract="0.52943935"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.53108"
                           xFract="0.62574204"
                           y3="5.85149"
                           yFract="0.66199066"
                           z3="5.38715"
                           zFract="0.65105235"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23247"
                           xFract="0.81822366"
                           y3="7.47794"
                           yFract="0.84599417"
                           z3="6.78053"
                           zFract="0.81944627"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;s1;s8s10s14;s15;s10s12s13s16;s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s22s38;s34s36;s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s37s39s44;s26s28s32s34s39s44s50;s39s41s46s51;s28s30s34s35s36s46s49s51s52;s41s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.564">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06464"
                           xFract="0.00731285"
                           y3="8.5871"
                           yFract="0.97147564"
                           z3="8.26836"
                           zFract="0.99925474"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42609"
                           xFract="0.16133639"
                           y3="1.48613"
                           yFract="0.16812883"
                           z3="1.30475"
                           zFract="0.15768274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80496"
                           xFract="0.99612257"
                           y3="0.01707"
                           yFract="0.00193116"
                           z3="2.67796"
                           zFract="0.32363906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23345"
                           xFract="0.13954264"
                           y3="1.31496"
                           yFract="0.14876403"
                           z3="4.2248"
                           zFract="0.51057905"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02345"
                           xFract="0.00265294"
                           y3="0.08663"
                           yFract="0.00980062"
                           z3="5.67626"
                           zFract="0.68599211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26368"
                           xFract="0.14296262"
                           y3="1.54886"
                           yFract="0.1752256"
                           z3="7.00472"
                           zFract="0.84654026"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69066"
                           xFract="0.98319159"
                           y3="3.12545"
                           yFract="0.35358835"
                           z3="8.23215"
                           zFract="0.99487866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37994"
                           xFract="0.15611535"
                           y3="4.57403"
                           yFract="0.51746908"
                           z3="1.57995"
                           zFract="0.19094144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76648"
                           xFract="0.99176925"
                           y3="2.99084"
                           yFract="0.33835966"
                           z3="2.69657"
                           zFract="0.32588813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.22494"
                           xFract="0.13857989"
                           y3="4.40289"
                           yFract="0.49810767"
                           z3="4.21195"
                           zFract="0.50902609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63776"
                           xFract="0.9772069"
                           y3="2.84659"
                           yFract="0.32204037"
                           z3="5.35757"
                           zFract="0.64747752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42682"
                           xFract="0.16141897"
                           y3="4.33839"
                           yFract="0.49081066"
                           z3="6.62433"
                           zFract="0.80056905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14166"
                           xFract="0.01602628"
                           y3="5.83173"
                           yFract="0.65975517"
                           z3="8.1122"
                           zFract="0.98038236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.72633"
                           xFract="0.19530313"
                           y3="7.36857"
                           yFract="0.83362092"
                           z3="1.32005"
                           zFract="0.15953178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15276"
                           xFract="0.01728204"
                           y3="6.1895"
                           yFract="0.7002304"
                           z3="2.89386"
                           zFract="0.34973118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57646"
                           xFract="0.17834804"
                           y3="7.68217"
                           yFract="0.86909911"
                           z3="4.31363"
                           zFract="0.52131441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22518"
                           xFract="0.02547506"
                           y3="6.24533"
                           yFract="0.70654656"
                           z3="5.75104"
                           zFract="0.69502948"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75632"
                           xFract="0.19869596"
                           y3="7.3206"
                           yFract="0.82819398"
                           z3="6.95024"
                           zFract="0.8399562"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98508"
                           xFract="0.33770802"
                           y3="0.19242"
                           yFract="0.02176886"
                           z3="8.20438"
                           zFract="0.99152258"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46882"
                           xFract="0.50556646"
                           y3="1.26206"
                           yFract="0.14277935"
                           z3="1.31172"
                           zFract="0.15852508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88722"
                           xFract="0.32663692"
                           y3="0.18049"
                           yFract="0.02041919"
                           z3="2.76982"
                           zFract="0.3347406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71437"
                           xFract="0.53334602"
                           y3="1.38297"
                           yFract="0.15645814"
                           z3="4.20084"
                           zFract="0.50768342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.21815"
                           xFract="0.36407569"
                           y3="0.36549"
                           yFract="0.04134861"
                           z3="5.70997"
                           zFract="0.69006606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56397"
                           xFract="0.51633097"
                           y3="1.62579"
                           yFract="0.18392884"
                           z3="7.29821"
                           zFract="0.88200936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74517"
                           xFract="0.31056652"
                           y3="3.08652"
                           yFract="0.34918412"
                           z3="0.10077"
                           zFract="0.01217834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.62703"
                           xFract="0.52346507"
                           y3="4.21441"
                           yFract="0.47678455"
                           z3="1.34209"
                           zFract="0.16219538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01459"
                           xFract="0.34104654"
                           y3="2.83463"
                           yFract="0.32068731"
                           z3="2.68741"
                           zFract="0.32478111"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43289"
                           xFract="0.50150163"
                           y3="4.26761"
                           yFract="0.48280318"
                           z3="3.99064"
                           zFract="0.48228015"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8787"
                           xFract="0.32567303"
                           y3="2.7586"
                           yFract="0.31208588"
                           z3="5.56534"
                           zFract="0.67258711"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38364"
                           xFract="0.49592988"
                           y3="4.12088"
                           yFract="0.46620332"
                           z3="6.7269"
                           zFract="0.81296493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95005"
                           xFract="0.333745"
                           y3="5.54308"
                           yFract="0.62709962"
                           z3="8.21135"
                           zFract="0.99236492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22661"
                           xFract="0.47816476"
                           y3="7.30931"
                           yFract="0.82691672"
                           z3="1.23041"
                           zFract="0.14869854"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88963"
                           xFract="0.32690957"
                           y3="5.87317"
                           yFract="0.66444336"
                           z3="2.80568"
                           zFract="0.33907438"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19876"
                           xFract="0.47501404"
                           y3="7.61158"
                           yFract="0.86111313"
                           z3="4.15752"
                           zFract="0.50244807"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10652"
                           xFract="0.35144676"
                           y3="5.67661"
                           yFract="0.64220614"
                           z3="5.39354"
                           zFract="0.65182459"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27059"
                           xFract="0.48314031"
                           y3="7.19548"
                           yFract="0.81403891"
                           z3="6.95189"
                           zFract="0.84015561"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69454"
                           xFract="0.64423459"
                           y3="8.53618"
                           yFract="0.96571496"
                           z3="0.02476"
                           zFract="0.00299232"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38209"
                           xFract="0.83515047"
                           y3="1.24226"
                           yFract="0.14053934"
                           z3="1.40006"
                           zFract="0.16920122"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80041"
                           xFract="0.65621188"
                           y3="8.59735"
                           yFract="0.97263524"
                           z3="2.59566"
                           zFract="0.31369287"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40514"
                           xFract="0.83775816"
                           y3="1.43735"
                           yFract="0.16261025"
                           z3="4.07398"
                           zFract="0.49235203"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71128"
                           xFract="0.64612842"
                           y3="8.82118"
                           yFract="0.99795757"
                           z3="5.74468"
                           zFract="0.69426086"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09758"
                           xFract="0.80296329"
                           y3="1.53961"
                           yFract="0.17417913"
                           z3="6.87163"
                           zFract="0.83045596"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.3177"
                           xFract="0.71473392"
                           y3="3.12165"
                           yFract="0.35315845"
                           z3="0.34921"
                           zFract="0.04220302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53292"
                           xFract="0.85221417"
                           y3="4.69768"
                           yFract="0.53145785"
                           z3="1.54924"
                           zFract="0.18723004"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16607"
                           xFract="0.69757972"
                           y3="3.01991"
                           yFract="0.3416484"
                           z3="2.7655"
                           zFract="0.33421851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59039"
                           xFract="0.85871586"
                           y3="4.73776"
                           yFract="0.53599218"
                           z3="4.19899"
                           zFract="0.50745984"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02421"
                           xFract="0.68153081"
                           y3="2.96876"
                           yFract="0.3358617"
                           z3="5.35826"
                           zFract="0.64756091"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56701"
                           xFract="0.85607083"
                           y3="4.46547"
                           yFract="0.50518747"
                           z3="6.64101"
                           zFract="0.80258488"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88642"
                           xFract="0.66594236"
                           y3="5.61959"
                           yFract="0.63575535"
                           z3="8.03178"
                           zFract="0.97066338"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32443"
                           xFract="0.82862728"
                           y3="7.1331"
                           yFract="0.80698174"
                           z3="1.0252"
                           zFract="0.12389833"/>
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                           id="a51"
                           x3="5.63982"
                           xFract="0.63804401"
                           y3="6.12742"
                           yFract="0.69320717"
                           z3="2.78265"
                           zFract="0.33629114"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24921"
                           xFract="0.82011749"
                           y3="7.38147"
                           yFract="0.83508033"
                           z3="4.37819"
                           zFract="0.52911667"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.5382"
                           xFract="0.62654754"
                           y3="5.85749"
                           yFract="0.66266945"
                           z3="5.3926"
                           zFract="0.65171099"/>
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                           id="a54"
                           x3="7.22884"
                           xFract="0.81781299"
                           y3="7.47749"
                           yFract="0.84594326"
                           z3="6.78174"
                           zFract="0.8195925"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s25s26;s26s27;s4s6s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s32;s3s9;s32s34s37;s3s9s11s38;s34s36;s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s37s39s44;s26s28s32s34s39s44s50;s39s41s46s51;s28s30s34s35s36s46s49s51s52;s41s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.565">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07887"
                           xFract="0.00892272"
                           y3="8.59137"
                           yFract="0.97195871"
                           z3="8.26082"
                           zFract="0.99834351"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42356"
                           xFract="0.16105016"
                           y3="1.49226"
                           yFract="0.16882233"
                           z3="1.3189"
                           zFract="0.1593928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8040"
                           xFract="0.99601396"
                           y3="0.00916"
                           yFract="0.00103629"
                           z3="2.69095"
                           zFract="0.32520893"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23308"
                           xFract="0.13950078"
                           y3="1.31828"
                           yFract="0.14913963"
                           z3="4.20822"
                           zFract="0.50857531"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0189"
                           xFract="0.00213819"
                           y3="0.07776"
                           yFract="0.00879714"
                           z3="5.67841"
                           zFract="0.68625194"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25663"
                           xFract="0.14216504"
                           y3="1.55286"
                           yFract="0.17567813"
                           z3="7.0111"
                           zFract="0.84731131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67702"
                           xFract="0.98164847"
                           y3="3.11773"
                           yFract="0.35271497"
                           z3="8.23416"
                           zFract="0.99512157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38685"
                           xFract="0.15689709"
                           y3="4.57211"
                           yFract="0.51725186"
                           z3="1.58091"
                           zFract="0.19105745"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76013"
                           xFract="0.99105086"
                           y3="2.98541"
                           yFract="0.33774535"
                           z3="2.67814"
                           zFract="0.32366081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.24331"
                           xFract="0.14065812"
                           y3="4.40665"
                           yFract="0.49853305"
                           z3="4.21366"
                           zFract="0.50923275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.64258"
                           xFract="0.9777522"
                           y3="2.85563"
                           yFract="0.32306308"
                           z3="5.34283"
                           zFract="0.64569615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41353"
                           xFract="0.15991545"
                           y3="4.3401"
                           yFract="0.49100411"
                           z3="6.62533"
                           zFract="0.80068991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13668"
                           xFract="0.01546288"
                           y3="5.82583"
                           yFract="0.65908769"
                           z3="8.11073"
                           zFract="0.98020471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.71713"
                           xFract="0.19426232"
                           y3="7.37381"
                           yFract="0.83421374"
                           z3="1.29979"
                           zFract="0.15708331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16201"
                           xFract="0.01832851"
                           y3="6.18846"
                           yFract="0.70011274"
                           z3="2.89237"
                           zFract="0.34955111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58427"
                           xFract="0.1792316"
                           y3="7.6865"
                           yFract="0.86958898"
                           z3="4.32377"
                           zFract="0.52253986"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23331"
                           xFract="0.02639482"
                           y3="6.25466"
                           yFract="0.70760208"
                           z3="5.75005"
                           zFract="0.69490984"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75227"
                           xFract="0.19823778"
                           y3="7.31841"
                           yFract="0.82794622"
                           z3="6.95972"
                           zFract="0.84110189"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98586"
                           xFract="0.33779626"
                           y3="0.18592"
                           yFract="0.0210335"
                           z3="8.21304"
                           zFract="0.99256916"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49052"
                           xFract="0.50802143"
                           y3="1.27613"
                           yFract="0.14437112"
                           z3="1.31288"
                           zFract="0.15866527"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88598"
                           xFract="0.32649664"
                           y3="0.16589"
                           yFract="0.01876746"
                           z3="2.77598"
                           zFract="0.33548505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69916"
                           xFract="0.53162528"
                           y3="1.38546"
                           yFract="0.15673983"
                           z3="4.20078"
                           zFract="0.50767617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.20712"
                           xFract="0.36282784"
                           y3="0.35679"
                           yFract="0.04036436"
                           z3="5.71958"
                           zFract="0.69122745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55602"
                           xFract="0.51543157"
                           y3="1.63109"
                           yFract="0.18452844"
                           z3="7.30433"
                           zFract="0.88274898"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74288"
                           xFract="0.31030745"
                           y3="3.09325"
                           yFract="0.3499455"
                           z3="0.10588"
                           zFract="0.0127959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.62171"
                           xFract="0.52286321"
                           y3="4.22513"
                           yFract="0.47799733"
                           z3="1.34069"
                           zFract="0.16202619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02628"
                           xFract="0.34236905"
                           y3="2.83081"
                           yFract="0.32025514"
                           z3="2.67863"
                           zFract="0.32372003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42597"
                           xFract="0.50071876"
                           y3="4.26241"
                           yFract="0.48221489"
                           z3="3.98667"
                           zFract="0.48180037"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86146"
                           xFract="0.32372264"
                           y3="2.76973"
                           yFract="0.31334504"
                           z3="5.55664"
                           zFract="0.67153569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39919"
                           xFract="0.49768908"
                           y3="4.12674"
                           yFract="0.46686627"
                           z3="6.72929"
                           zFract="0.81325377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95568"
                           xFract="0.33438193"
                           y3="5.52453"
                           yFract="0.62500103"
                           z3="8.20978"
                           zFract="0.99217518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22053"
                           xFract="0.47747692"
                           y3="7.32584"
                           yFract="0.82878679"
                           z3="1.22422"
                           zFract="0.14795046"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90051"
                           xFract="0.32814044"
                           y3="5.8811"
                           yFract="0.6653405"
                           z3="2.82115"
                           zFract="0.34094397"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.1971"
                           xFract="0.47482624"
                           y3="7.60281"
                           yFract="0.86012096"
                           z3="4.17267"
                           zFract="0.504279"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11503"
                           xFract="0.35240952"
                           y3="5.66487"
                           yFract="0.64087797"
                           z3="5.38154"
                           zFract="0.65037436"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26559"
                           xFract="0.48257465"
                           y3="7.20571"
                           yFract="0.81519625"
                           z3="6.94413"
                           zFract="0.83921779"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69693"
                           xFract="0.64450498"
                           y3="8.53896"
                           yFract="0.96602946"
                           z3="8.27373"
                           zFract="0.99990372"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36812"
                           xFract="0.83357001"
                           y3="1.22646"
                           yFract="0.13875185"
                           z3="1.38843"
                           zFract="0.1677957"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7949"
                           xFract="0.65558852"
                           y3="8.6069"
                           yFract="0.97371565"
                           z3="2.61781"
                           zFract="0.31636976"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40737"
                           xFract="0.83801045"
                           y3="1.44311"
                           yFract="0.16326189"
                           z3="4.08182"
                           zFract="0.49329952"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.71039"
                           xFract="0.64602774"
                           y3="8.80798"
                           yFract="0.99646423"
                           z3="5.74282"
                           zFract="0.69403607"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0934"
                           xFract="0.8024904"
                           y3="1.56307"
                           yFract="0.17683321"
                           z3="6.86723"
                           zFract="0.82992421"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.32888"
                           xFract="0.71599873"
                           y3="3.11853"
                           yFract="0.35280548"
                           z3="0.35342"
                           zFract="0.04271181"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52938"
                           xFract="0.85181368"
                           y3="4.69133"
                           yFract="0.53073946"
                           z3="1.55859"
                           zFract="0.18836002"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1653"
                           xFract="0.6974926"
                           y3="3.01791"
                           yFract="0.34142214"
                           z3="2.77071"
                           zFract="0.33484816"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59504"
                           xFract="0.85924192"
                           y3="4.71844"
                           yFract="0.53380647"
                           z3="4.19273"
                           zFract="0.5067033"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02958"
                           xFract="0.68213833"
                           y3="2.98515"
                           yFract="0.33771593"
                           z3="5.3666"
                           zFract="0.64856882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56907"
                           xFract="0.85630389"
                           y3="4.46981"
                           yFract="0.50567846"
                           z3="6.63215"
                           zFract="0.80151412"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88706"
                           xFract="0.66601476"
                           y3="5.60325"
                           yFract="0.63390677"
                           z3="8.02699"
                           zFract="0.97008449"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3269"
                           xFract="0.82890671"
                           y3="7.13141"
                           yFract="0.80679054"
                           z3="1.02543"
                           zFract="0.12392612"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63689"
                           xFract="0.63771253"
                           y3="6.12264"
                           yFract="0.69266639"
                           z3="2.7857"
                           zFract="0.33665974"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24697"
                           xFract="0.81986408"
                           y3="7.37445"
                           yFract="0.83428614"
                           z3="4.3743"
                           zFract="0.52864655"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.54698"
                           xFract="0.62754084"
                           y3="5.86365"
                           yFract="0.66336634"
                           z3="5.39825"
                           zFract="0.65239381"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22583"
                           xFract="0.81747247"
                           y3="7.47545"
                           yFract="0.84571247"
                           z3="6.78407"
                           zFract="0.81987409"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s14;s8s10s14s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s36;s3s9;s32s34;s3s9s11;s34s36s37;s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s39s44;s26s28s32s34s39s44s50;s39s41s46s51;s28s30s34s35s36s46s49s51s52;s37s41s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.566">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09288"
                           xFract="0.0105077"
                           y3="8.59644"
                           yFract="0.97253229"
                           z3="8.25309"
                           zFract="0.99740932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4202"
                           xFract="0.16067004"
                           y3="1.49838"
                           yFract="0.1695147"
                           z3="1.33313"
                           zFract="0.16111254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80345"
                           xFract="0.99595174"
                           y3="8.8385"
                           yFract="0.99991702"
                           z3="2.70398"
                           zFract="0.32678365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23442"
                           xFract="0.13965238"
                           y3="1.32307"
                           yFract="0.14968153"
                           z3="4.19081"
                           zFract="0.50647127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01303"
                           xFract="0.00147411"
                           y3="0.06788"
                           yFract="0.0076794"
                           z3="5.68106"
                           zFract="0.6865722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25012"
                           xFract="0.14142855"
                           y3="1.55727"
                           yFract="0.17617704"
                           z3="7.01749"
                           zFract="0.84808355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66454"
                           xFract="0.98023658"
                           y3="3.10952"
                           yFract="0.35178616"
                           z3="8.23693"
                           zFract="0.99545633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39359"
                           xFract="0.1576596"
                           y3="4.56938"
                           yFract="0.51694301"
                           z3="1.58132"
                           zFract="0.191107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75397"
                           xFract="0.99035397"
                           y3="2.97904"
                           yFract="0.3370247"
                           z3="2.65995"
                           zFract="0.3214625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26292"
                           xFract="0.14287664"
                           y3="4.41047"
                           yFract="0.49896521"
                           z3="4.21461"
                           zFract="0.50934756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.64838"
                           xFract="0.97840837"
                           y3="2.86453"
                           yFract="0.32406995"
                           z3="5.32925"
                           zFract="0.64405497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40015"
                           xFract="0.15840174"
                           y3="4.34142"
                           yFract="0.49115345"
                           z3="6.6273"
                           zFract="0.80092799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13179"
                           xFract="0.01490966"
                           y3="5.82026"
                           yFract="0.65845755"
                           z3="8.11012"
                           zFract="0.98013099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70728"
                           xFract="0.19314797"
                           y3="7.37877"
                           yFract="0.83477487"
                           z3="1.2796"
                           zFract="0.15464329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17102"
                           xFract="0.01934783"
                           y3="6.18842"
                           yFract="0.70010822"
                           z3="2.89078"
                           zFract="0.34935896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59274"
                           xFract="0.18018983"
                           y3="7.68998"
                           yFract="0.86998267"
                           z3="4.33373"
                           zFract="0.52374355"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23995"
                           xFract="0.02714602"
                           y3="6.2631"
                           yFract="0.70855691"
                           z3="5.7467"
                           zFract="0.69450498"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74957"
                           xFract="0.19793232"
                           y3="7.31732"
                           yFract="0.82782291"
                           z3="6.96953"
                           zFract="0.84228745"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9854"
                           xFract="0.33774422"
                           y3="0.17868"
                           yFract="0.02021442"
                           z3="8.22165"
                           zFract="0.9936097"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51279"
                           xFract="0.51054087"
                           y3="1.29233"
                           yFract="0.14620385"
                           z3="1.3159"
                           zFract="0.15903024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88494"
                           xFract="0.32637898"
                           y3="0.15158"
                           yFract="0.01714855"
                           z3="2.7818"
                           zFract="0.33618841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68331"
                           xFract="0.52983214"
                           y3="1.3890"
                           yFract="0.15714032"
                           z3="4.19903"
                           zFract="0.50746468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1946"
                           xFract="0.36141143"
                           y3="0.34735"
                           yFract="0.03929639"
                           z3="5.72934"
                           zFract="0.69240698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54892"
                           xFract="0.51462833"
                           y3="1.63811"
                           yFract="0.18532263"
                           z3="7.3086"
                           zFract="0.88326502"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7410"
                           xFract="0.31009476"
                           y3="3.09939"
                           yFract="0.35064013"
                           z3="0.11068"
                           zFract="0.01337599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.61475"
                           xFract="0.52207581"
                           y3="4.23694"
                           yFract="0.47933342"
                           z3="1.34004"
                           zFract="0.16194763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03727"
                           xFract="0.34361237"
                           y3="2.82677"
                           yFract="0.31979809"
                           z3="2.67027"
                           zFract="0.3227097"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41909"
                           xFract="0.49994041"
                           y3="4.25668"
                           yFract="0.48156664"
                           z3="3.98257"
                           zFract="0.48130487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84441"
                           xFract="0.32179374"
                           y3="2.78071"
                           yFract="0.31458723"
                           z3="5.5468"
                           zFract="0.6703465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41517"
                           xFract="0.49949693"
                           y3="4.13259"
                           yFract="0.4675281"
                           z3="6.73273"
                           zFract="0.8136695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96142"
                           xFract="0.33503131"
                           y3="5.50656"
                           yFract="0.62296804"
                           z3="8.20845"
                           zFract="0.99201445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21366"
                           xFract="0.4766997"
                           y3="7.34132"
                           yFract="0.83053808"
                           z3="1.21874"
                           zFract="0.14728818"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91197"
                           xFract="0.32943694"
                           y3="5.88909"
                           yFract="0.66624442"
                           z3="2.83713"
                           zFract="0.3428752"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19565"
                           xFract="0.4746622"
                           y3="7.59332"
                           yFract="0.85904734"
                           z3="4.18808"
                           zFract="0.50614134"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12198"
                           xFract="0.35319578"
                           y3="5.65387"
                           yFract="0.63963352"
                           z3="5.36966"
                           zFract="0.64893863"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26022"
                           xFract="0.48196713"
                           y3="7.21589"
                           yFract="0.81634793"
                           z3="6.93608"
                           zFract="0.83824493"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70075"
                           xFract="0.64493714"
                           y3="8.54311"
                           yFract="0.96649896"
                           z3="8.24783"
                           zFract="0.99677363"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35376"
                           xFract="0.83194544"
                           y3="1.21097"
                           yFract="0.13699944"
                           z3="1.37584"
                           zFract="0.16627416"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7905"
                           xFract="0.65509074"
                           y3="8.61649"
                           yFract="0.97480059"
                           z3="2.6405"
                           zFract="0.31911191"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40849"
                           xFract="0.83813715"
                           y3="1.44681"
                           yFract="0.16368048"
                           z3="4.08923"
                           zFract="0.49419503"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70928"
                           xFract="0.64590216"
                           y3="8.79506"
                           yFract="0.99500256"
                           z3="5.74024"
                           zFract="0.69372427"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09053"
                           xFract="0.80216571"
                           y3="1.58572"
                           yFract="0.17939565"
                           z3="6.86399"
                           zFract="0.82953264"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.33921"
                           xFract="0.71716739"
                           y3="3.11447"
                           yFract="0.35234616"
                           z3="0.3555"
                           zFract="0.04296318"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52575"
                           xFract="0.85140301"
                           y3="4.6862"
                           yFract="0.53015909"
                           z3="1.56819"
                           zFract="0.18952021"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16416"
                           xFract="0.69736363"
                           y3="3.01561"
                           yFract="0.34116193"
                           z3="2.77634"
                           zFract="0.33552856"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59847"
                           xFract="0.85962997"
                           y3="4.6995"
                           yFract="0.53166375"
                           z3="4.18599"
                           zFract="0.50588876"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0347"
                           xFract="0.68271757"
                           y3="3.00241"
                           yFract="0.33966859"
                           z3="5.37484"
                           zFract="0.64956465"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56991"
                           xFract="0.85639892"
                           y3="4.47498"
                           yFract="0.50626335"
                           z3="6.62374"
                           zFract="0.80049775"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88759"
                           xFract="0.66607472"
                           y3="5.58749"
                           yFract="0.63212381"
                           z3="8.02245"
                           zFract="0.96953582"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32931"
                           xFract="0.82917936"
                           y3="7.12997"
                           yFract="0.80662763"
                           z3="1.02741"
                           zFract="0.12416541"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63477"
                           xFract="0.63747269"
                           y3="6.11697"
                           yFract="0.69202494"
                           z3="2.78876"
                           zFract="0.33702955"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24502"
                           xFract="0.81964347"
                           y3="7.36763"
                           yFract="0.83351458"
                           z3="4.36922"
                           zFract="0.52803262"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.55736"
                           xFract="0.62871515"
                           y3="5.86985"
                           yFract="0.66406776"
                           z3="5.40403"
                           zFract="0.65309234"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22357"
                           xFract="0.81721679"
                           y3="7.47173"
                           yFract="0.84529162"
                           z3="6.78751"
                           zFract="0.82028982"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s21s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s18s28s30s33s34;s18s31s35;s36;s9;s32s34;s9s11;s34s36s37;s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s39s44;s26s28s32s34s39s44s50;s39s41s51;s28s30s34s35s36s46s49s51s52;s37s41s49s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.567">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10644"
                           xFract="0.01204177"
                           y3="8.6023"
                           yFract="0.97319524"
                           z3="8.24524"
                           zFract="0.99646062"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41605"
                           xFract="0.16020054"
                           y3="1.5044"
                           yFract="0.17019575"
                           z3="1.34736"
                           zFract="0.16283227"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80317"
                           xFract="0.99592006"
                           y3="8.82674"
                           yFract="0.99858659"
                           z3="2.71691"
                           zFract="0.32834627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.23738"
                           xFract="0.13998725"
                           y3="1.32922"
                           yFract="0.15037729"
                           z3="4.17276"
                           zFract="0.50428987"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00599"
                           xFract="0.00067766"
                           y3="0.05721"
                           yFract="0.00647228"
                           z3="5.68408"
                           zFract="0.68693718"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24422"
                           xFract="0.14076107"
                           y3="1.56209"
                           yFract="0.17672234"
                           z3="7.0238"
                           zFract="0.84884614"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65336"
                           xFract="0.97897176"
                           y3="3.1009"
                           yFract="0.35081096"
                           z3="8.24043"
                           zFract="0.99587932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40016"
                           xFract="0.15840288"
                           y3="4.5659"
                           yFract="0.51654931"
                           z3="1.58124"
                           zFract="0.19109734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74806"
                           xFract="0.98968536"
                           y3="2.97176"
                           yFract="0.3362011"
                           z3="2.64215"
                           zFract="0.31931132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28359"
                           xFract="0.14521508"
                           y3="4.41429"
                           yFract="0.49939737"
                           z3="4.21468"
                           zFract="0.50935602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65526"
                           xFract="0.97918671"
                           y3="2.87321"
                           yFract="0.32505194"
                           z3="5.31691"
                           zFract="0.64256364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38674"
                           xFract="0.15688464"
                           y3="4.34235"
                           yFract="0.49125866"
                           z3="6.63023"
                           zFract="0.80128209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12699"
                           xFract="0.01436663"
                           y3="5.81503"
                           yFract="0.65786587"
                           z3="8.1104"
                           zFract="0.98016483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69691"
                           xFract="0.19197479"
                           y3="7.38327"
                           yFract="0.83528396"
                           z3="1.25973"
                           zFract="0.15224194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17978"
                           xFract="0.02033887"
                           y3="6.18935"
                           yFract="0.70021343"
                           z3="2.88914"
                           zFract="0.34916076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6018"
                           xFract="0.18121481"
                           y3="7.69259"
                           yFract="0.87027795"
                           z3="4.34349"
                           zFract="0.52492308"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24502"
                           xFract="0.0277196"
                           y3="6.27056"
                           yFract="0.70940088"
                           z3="5.7410"
                           zFract="0.69381612"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74828"
                           xFract="0.19778638"
                           y3="7.31725"
                           yFract="0.82781499"
                           z3="6.97961"
                           zFract="0.84350565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98378"
                           xFract="0.33756094"
                           y3="0.17101"
                           yFract="0.0193467"
                           z3="8.23025"
                           zFract="0.99464904"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53551"
                           xFract="0.51311123"
                           y3="1.3104"
                           yFract="0.14824815"
                           z3="1.32071"
                           zFract="0.15961155"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8842"
                           xFract="0.32629526"
                           y3="0.13766"
                           yFract="0.01557375"
                           z3="2.78711"
                           zFract="0.33683014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6669"
                           xFract="0.52797564"
                           y3="1.39361"
                           yFract="0.15766186"
                           z3="4.19585"
                           zFract="0.50708036"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.18067"
                           xFract="0.3598355"
                           y3="0.33739"
                           yFract="0.0381696"
                           z3="5.7392"
                           zFract="0.69359859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54264"
                           xFract="0.51391786"
                           y3="1.64681"
                           yFract="0.18630688"
                           z3="7.31093"
                           zFract="0.88354661"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73951"
                           xFract="0.30992619"
                           y3="3.1048"
                           yFract="0.35125218"
                           z3="0.11512"
                           zFract="0.01391258"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.60637"
                           xFract="0.52112777"
                           y3="4.24967"
                           yFract="0.48077359"
                           z3="1.34016"
                           zFract="0.16196213"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04752"
                           xFract="0.34477198"
                           y3="2.82249"
                           yFract="0.31931389"
                           z3="2.66237"
                           zFract="0.32175496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4124"
                           xFract="0.49918355"
                           y3="4.25044"
                           yFract="0.4808607"
                           z3="3.9784"
                           zFract="0.48080092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82772"
                           xFract="0.31990557"
                           y3="2.7915"
                           yFract="0.31580793"
                           z3="5.53597"
                           zFract="0.66903766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43139"
                           xFract="0.50133193"
                           y3="4.13827"
                           yFract="0.46817068"
                           z3="6.73712"
                           zFract="0.81420005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96726"
                           xFract="0.335692"
                           y3="5.48945"
                           yFract="0.62103236"
                           z3="8.20729"
                           zFract="0.99187426"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.2062"
                           xFract="0.47585574"
                           y3="7.35569"
                           yFract="0.83216378"
                           z3="1.21401"
                           zFract="0.14671655"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92383"
                           xFract="0.33077868"
                           y3="5.89718"
                           yFract="0.66715966"
                           z3="2.85332"
                           zFract="0.34483181"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19444"
                           xFract="0.47452531"
                           y3="7.58319"
                           yFract="0.85790131"
                           z3="4.20367"
                           zFract="0.50802543"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12736"
                           xFract="0.35380443"
                           y3="5.64367"
                           yFract="0.63847957"
                           z3="5.35815"
                           zFract="0.64754761"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25443"
                           xFract="0.4813121"
                           y3="7.22581"
                           yFract="0.8174702"
                           z3="6.92783"
                           zFract="0.83724789"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7059"
                           xFract="0.64551977"
                           y3="8.54863"
                           yFract="0.96712345"
                           z3="8.22192"
                           zFract="0.99364233"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33916"
                           xFract="0.83029371"
                           y3="1.1957"
                           yFract="0.13527191"
                           z3="1.36247"
                           zFract="0.16465836"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78715"
                           xFract="0.65471175"
                           y3="8.62598"
                           yFract="0.97587421"
                           z3="2.66358"
                           zFract="0.32190119"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40845"
                           xFract="0.83813263"
                           y3="1.44843"
                           yFract="0.16386376"
                           z3="4.09619"
                           zFract="0.49503617"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70798"
                           xFract="0.64575509"
                           y3="8.78269"
                           yFract="0.99360312"
                           z3="5.73685"
                           zFract="0.69331458"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08895"
                           xFract="0.80198696"
                           y3="1.60732"
                           yFract="0.1818393"
                           z3="6.86182"
                           zFract="0.82927039"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.34838"
                           xFract="0.71820481"
                           y3="3.10962"
                           yFract="0.35179747"
                           z3="0.35557"
                           zFract="0.04297164"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52204"
                           xFract="0.85098329"
                           y3="4.68244"
                           yFract="0.52973371"
                           z3="1.57798"
                           zFract="0.19070336"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16259"
                           xFract="0.69718602"
                           y3="3.01299"
                           yFract="0.34086553"
                           z3="2.78233"
                           zFract="0.33625247"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60074"
                           xFract="0.85988678"
                           y3="4.68113"
                           yFract="0.52958551"
                           z3="4.1787"
                           zFract="0.50500774"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.03945"
                           xFract="0.68325495"
                           y3="3.02037"
                           yFract="0.34170044"
                           z3="5.38273"
                           zFract="0.65051818"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56962"
                           xFract="0.85636611"
                           y3="4.48096"
                           yFract="0.50693988"
                           z3="6.61583"
                           zFract="0.79954181"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88809"
                           xFract="0.66613129"
                           y3="5.57253"
                           yFract="0.63043136"
                           z3="8.01822"
                           zFract="0.96902461"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33161"
                           xFract="0.82943957"
                           y3="7.12885"
                           yFract="0.80650093"
                           z3="1.0311"
                           zFract="0.12461136"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63343"
                           xFract="0.6373211"
                           y3="6.11054"
                           yFract="0.6912975"
                           z3="2.79176"
                           zFract="0.33739211"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24342"
                           xFract="0.81946246"
                           y3="7.36103"
                           yFract="0.83276791"
                           z3="4.36299"
                           zFract="0.52727971"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.56926"
                           xFract="0.63006142"
                           y3="5.87598"
                           yFract="0.66476126"
                           z3="5.40989"
                           zFract="0.65380054"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.22218"
                           xFract="0.81705953"
                           y3="7.46626"
                           yFract="0.84467279"
                           z3="6.79198"
                           zFract="0.82083003"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s4s6s19s22;s19s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s35;s36;s9;s32s34;s9s11;s34s36s37;s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s34s39s44s50;s39s41s51;s28s30s34s35s36s46s49s51s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.568">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11931"
                           xFract="0.01349778"
                           y3="8.60894"
                           yFract="0.97394644"
                           z3="8.23734"
                           zFract="0.99550588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4112"
                           xFract="0.15965185"
                           y3="1.51021"
                           yFract="0.17085305"
                           z3="1.36147"
                           zFract="0.16453751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80304"
                           xFract="0.99590536"
                           y3="8.81324"
                           yFract="0.9970593"
                           z3="2.72959"
                           zFract="0.32987869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24185"
                           xFract="0.14049295"
                           y3="1.33665"
                           yFract="0.15121786"
                           z3="4.15429"
                           zFract="0.50205772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83718"
                           xFract="0.99976768"
                           y3="0.04602"
                           yFract="0.00520633"
                           z3="5.68734"
                           zFract="0.68733116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23895"
                           xFract="0.14016487"
                           y3="1.5673"
                           yFract="0.17731175"
                           z3="7.02996"
                           zFract="0.84959059"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6436"
                           xFract="0.97786759"
                           y3="3.09198"
                           yFract="0.34980182"
                           z3="8.24461"
                           zFract="0.99638448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40656"
                           xFract="0.15912692"
                           y3="4.56178"
                           yFract="0.51608321"
                           z3="1.58077"
                           zFract="0.19104053"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74242"
                           xFract="0.9890473"
                           y3="2.96361"
                           yFract="0.33527907"
                           z3="2.62488"
                           zFract="0.31722419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30512"
                           xFract="0.14765081"
                           y3="4.41808"
                           yFract="0.49982614"
                           z3="4.21377"
                           zFract="0.50924605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66327"
                           xFract="0.9800929"
                           y3="2.88158"
                           yFract="0.32599885"
                           z3="5.30588"
                           zFract="0.64123064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37338"
                           xFract="0.1553732"
                           y3="4.3429"
                           yFract="0.49132088"
                           z3="6.63412"
                           zFract="0.8017522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12226"
                           xFract="0.01383152"
                           y3="5.81017"
                           yFract="0.65731604"
                           z3="8.11158"
                           zFract="0.98030743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68615"
                           xFract="0.19075749"
                           y3="7.38712"
                           yFract="0.83571952"
                           z3="1.24045"
                           zFract="0.1499119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18825"
                           xFract="0.0212971"
                           y3="6.19118"
                           yFract="0.70042046"
                           z3="2.88748"
                           zFract="0.34896014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61139"
                           xFract="0.18229974"
                           y3="7.69432"
                           yFract="0.87047367"
                           z3="4.35303"
                           zFract="0.52607601"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24849"
                           xFract="0.02811217"
                           y3="6.27696"
                           yFract="0.71012492"
                           z3="5.73301"
                           zFract="0.69285051"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74842"
                           xFract="0.19780222"
                           y3="7.31808"
                           yFract="0.82790889"
                           z3="6.98987"
                           zFract="0.8447456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98111"
                           xFract="0.33725888"
                           y3="0.16322"
                           yFract="0.0184654"
                           z3="8.23886"
                           zFract="0.99568958"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55854"
                           xFract="0.51571666"
                           y3="1.33009"
                           yFract="0.15047572"
                           z3="1.32718"
                           zFract="0.16039346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88384"
                           xFract="0.32625453"
                           y3="0.12419"
                           yFract="0.01404986"
                           z3="2.79177"
                           zFract="0.33739332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65002"
                           xFract="0.52606598"
                           y3="1.39927"
                           yFract="0.15830219"
                           z3="4.19147"
                           zFract="0.50655103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16545"
                           xFract="0.35811363"
                           y3="0.32711"
                           yFract="0.0370066"
                           z3="5.74909"
                           zFract="0.69479382"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53709"
                           xFract="0.51328998"
                           y3="1.65708"
                           yFract="0.18746874"
                           z3="7.31129"
                           zFract="0.88359012"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73838"
                           xFract="0.30979836"
                           y3="3.10932"
                           yFract="0.35176353"
                           z3="0.11911"
                           zFract="0.01439478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.5968"
                           xFract="0.52004509"
                           y3="4.26313"
                           yFract="0.48229634"
                           z3="1.34101"
                           zFract="0.16206486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05695"
                           xFract="0.34583881"
                           y3="2.81795"
                           yFract="0.31880027"
                           z3="2.65495"
                           zFract="0.32085823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40604"
                           xFract="0.49846404"
                           y3="4.24371"
                           yFract="0.48009932"
                           z3="3.97425"
                           zFract="0.48029938"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81153"
                           xFract="0.31807396"
                           y3="2.80203"
                           yFract="0.31699921"
                           z3="5.52429"
                           zFract="0.6676261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44758"
                           xFract="0.50316354"
                           y3="4.14365"
                           yFract="0.46877933"
                           z3="6.74236"
                           zFract="0.81483331"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97315"
                           xFract="0.33635835"
                           y3="5.47346"
                           yFract="0.61922337"
                           z3="8.20624"
                           zFract="0.99174736"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19839"
                           xFract="0.47497218"
                           y3="7.36888"
                           yFract="0.833656"
                           z3="1.21009"
                           zFract="0.14624281"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93591"
                           xFract="0.33214532"
                           y3="5.9054"
                           yFract="0.6680896"
                           z3="2.86945"
                           zFract="0.34678116"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19348"
                           xFract="0.4744167"
                           y3="7.57254"
                           yFract="0.85669645"
                           z3="4.21937"
                           zFract="0.50992282"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13117"
                           xFract="0.35423547"
                           y3="5.63429"
                           yFract="0.63741839"
                           z3="5.34726"
                           zFract="0.64623153"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24821"
                           xFract="0.48060841"
                           y3="7.23527"
                           yFract="0.81854043"
                           z3="6.91946"
                           zFract="0.83623635"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71222"
                           xFract="0.64623477"
                           y3="8.55549"
                           yFract="0.96789954"
                           z3="8.19637"
                           zFract="0.99055454"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32446"
                           xFract="0.82863067"
                           y3="1.18054"
                           yFract="0.13355683"
                           z3="1.34846"
                           zFract="0.16296521"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78482"
                           xFract="0.65444815"
                           y3="8.63527"
                           yFract="0.9769252"
                           z3="2.68692"
                           zFract="0.3247219"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40725"
                           xFract="0.83799687"
                           y3="1.44794"
                           yFract="0.16380832"
                           z3="4.10268"
                           zFract="0.49582051"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70651"
                           xFract="0.64558878"
                           y3="8.77114"
                           yFract="0.99229645"
                           z3="5.73258"
                           zFract="0.69279854"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08866"
                           xFract="0.80195415"
                           y3="1.62765"
                           yFract="0.18413927"
                           z3="6.86062"
                           zFract="0.82912537"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.35608"
                           xFract="0.71907592"
                           y3="3.10416"
                           yFract="0.35117977"
                           z3="0.35383"
                           zFract="0.04276136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51825"
                           xFract="0.85055452"
                           y3="4.68016"
                           yFract="0.52947577"
                           z3="1.58788"
                           zFract="0.1918998"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16055"
                           xFract="0.69695523"
                           y3="3.01006"
                           yFract="0.34053405"
                           z3="2.78859"
                           zFract="0.337009"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6019"
                           xFract="0.86001801"
                           y3="4.66353"
                           yFract="0.52759439"
                           z3="4.17083"
                           zFract="0.50405663"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04372"
                           xFract="0.68373802"
                           y3="3.03889"
                           yFract="0.34379565"
                           z3="5.39006"
                           zFract="0.65140403"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56829"
                           xFract="0.85621564"
                           y3="4.48771"
                           yFract="0.50770352"
                           z3="6.60848"
                           zFract="0.79865354"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88861"
                           xFract="0.66619012"
                           y3="5.55856"
                           yFract="0.62885091"
                           z3="8.01438"
                           zFract="0.96856054"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33374"
                           xFract="0.82968054"
                           y3="7.12812"
                           yFract="0.80641834"
                           z3="1.03641"
                           zFract="0.12525309"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63282"
                           xFract="0.63725209"
                           y3="6.10345"
                           yFract="0.69049539"
                           z3="2.79466"
                           zFract="0.33774258"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24223"
                           xFract="0.81932783"
                           y3="7.35464"
                           yFract="0.832045"
                           z3="4.35566"
                           zFract="0.52639386"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.58257"
                           xFract="0.63156721"
                           y3="5.88194"
                           yFract="0.66543553"
                           z3="5.41578"
                           zFract="0.65451236"/>
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                           id="a54"
                           x3="7.22174"
                           xFract="0.81700976"
                           y3="7.45898"
                           yFract="0.84384919"
                           z3="6.79742"
                           zFract="0.82148747"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s6s19s22;s19s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s35;s36;s9;s32s34;s5s9s11;s34s36s37;s5s7s11s24;s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s34s39s44s50;s3s39s41s51;s28s30s34s35s36s46s49s51s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.569">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13127"
                           xFract="0.01485084"
                           y3="8.61636"
                           yFract="0.97478588"
                           z3="8.22945"
                           zFract="0.99455236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40574"
                           xFract="0.15903415"
                           y3="1.51571"
                           yFract="0.17147528"
                           z3="1.37538"
                           zFract="0.16621857"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80293"
                           xFract="0.99589291"
                           y3="8.79812"
                           yFract="0.99534875"
                           z3="2.74186"
                           zFract="0.33136155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.24768"
                           xFract="0.14115251"
                           y3="1.34521"
                           yFract="0.15218627"
                           z3="4.13559"
                           zFract="0.49979777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8283"
                           xFract="0.99876307"
                           y3="0.03452"
                           yFract="0.00390532"
                           z3="5.69071"
                           zFract="0.68773843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23437"
                           xFract="0.13964672"
                           y3="1.57288"
                           yFract="0.17794303"
                           z3="7.03584"
                           zFract="0.8503012"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.63539"
                           xFract="0.97693878"
                           y3="3.08287"
                           yFract="0.34877119"
                           z3="8.24942"
                           zFract="0.99696579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41277"
                           xFract="0.15982947"
                           y3="4.5571"
                           yFract="0.51555375"
                           z3="1.5800"
                           zFract="0.19094748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73705"
                           xFract="0.98843978"
                           y3="2.95462"
                           yFract="0.33426201"
                           z3="2.60831"
                           zFract="0.31522166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32729"
                           xFract="0.15015895"
                           y3="4.42179"
                           yFract="0.50024586"
                           z3="4.21179"
                           zFract="0.50900676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67243"
                           xFract="0.98112919"
                           y3="2.88955"
                           yFract="0.32690052"
                           z3="5.29622"
                           zFract="0.6400632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36013"
                           xFract="0.1538742"
                           y3="4.34306"
                           yFract="0.49133898"
                           z3="6.63894"
                           zFract="0.80233471"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1176"
                           xFract="0.01330432"
                           y3="5.80568"
                           yFract="0.65680808"
                           z3="8.11365"
                           zFract="0.9805576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67514"
                           xFract="0.18951191"
                           y3="7.39015"
                           yFract="0.83606231"
                           z3="1.22203"
                           zFract="0.14768579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19643"
                           xFract="0.02222252"
                           y3="6.19385"
                           yFract="0.70072252"
                           z3="2.88585"
                           zFract="0.34876315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62142"
                           xFract="0.18343446"
                           y3="7.69516"
                           yFract="0.8705687"
                           z3="4.36234"
                           zFract="0.52720115"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25037"
                           xFract="0.02832485"
                           y3="6.28227"
                           yFract="0.71072565"
                           z3="5.72283"
                           zFract="0.69162022"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74996"
                           xFract="0.19797644"
                           y3="7.31964"
                           yFract="0.82808538"
                           z3="7.00019"
                           zFract="0.8459928"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97755"
                           xFract="0.33685613"
                           y3="0.15567"
                           yFract="0.01761126"
                           z3="8.24748"
                           zFract="0.99673133"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58176"
                           xFract="0.51834359"
                           y3="1.35113"
                           yFract="0.15285601"
                           z3="1.33514"
                           zFract="0.16135545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88395"
                           xFract="0.32626698"
                           y3="0.11126"
                           yFract="0.01258706"
                           z3="2.79564"
                           zFract="0.33786102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63275"
                           xFract="0.52411219"
                           y3="1.40596"
                           yFract="0.15905904"
                           z3="4.18615"
                           zFract="0.50590809"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14906"
                           xFract="0.3562594"
                           y3="0.31674"
                           yFract="0.03583342"
                           z3="5.75897"
                           zFract="0.69598785"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5322"
                           xFract="0.51273677"
                           y3="1.66879"
                           yFract="0.18879352"
                           z3="7.30968"
                           zFract="0.88339554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73762"
                           xFract="0.30971237"
                           y3="3.11282"
                           yFract="0.35215949"
                           z3="0.1226"
                           zFract="0.01481656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.58628"
                           xFract="0.51885494"
                           y3="4.27717"
                           yFract="0.48388472"
                           z3="1.34261"
                           zFract="0.16225822"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06551"
                           xFract="0.34680722"
                           y3="2.81315"
                           yFract="0.31825723"
                           z3="2.64803"
                           zFract="0.32002193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40012"
                           xFract="0.49779429"
                           y3="4.23651"
                           yFract="0.47928477"
                           z3="3.97018"
                           zFract="0.4798075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79599"
                           xFract="0.31631589"
                           y3="2.81223"
                           yFract="0.31815315"
                           z3="5.51191"
                           zFract="0.66612994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46351"
                           xFract="0.50496573"
                           y3="4.1486"
                           yFract="0.46933934"
                           z3="6.74833"
                           zFract="0.81555481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97905"
                           xFract="0.33702583"
                           y3="5.45885"
                           yFract="0.61757052"
                           z3="8.20521"
                           zFract="0.99162288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19045"
                           xFract="0.47407391"
                           y3="7.38084"
                           yFract="0.83500905"
                           z3="1.2070"
                           zFract="0.14586937"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94803"
                           xFract="0.33351648"
                           y3="5.91378"
                           yFract="0.66903765"
                           z3="2.88523"
                           zFract="0.34868822"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19281"
                           xFract="0.4743409"
                           y3="7.56148"
                           yFract="0.85544521"
                           z3="4.23508"
                           zFract="0.51182142"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13344"
                           xFract="0.35449228"
                           y3="5.62577"
                           yFract="0.63645451"
                           z3="5.33726"
                           zFract="0.645023"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24156"
                           xFract="0.47985609"
                           y3="7.24406"
                           yFract="0.81953486"
                           z3="6.91106"
                           zFract="0.83522119"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71953"
                           xFract="0.64706176"
                           y3="8.56364"
                           yFract="0.96882156"
                           z3="8.17152"
                           zFract="0.98755135"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30985"
                           xFract="0.82697781"
                           y3="1.16542"
                           yFract="0.13184627"
                           z3="1.33398"
                           zFract="0.16121526"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78344"
                           xFract="0.65429203"
                           y3="8.64423"
                           yFract="0.97793887"
                           z3="2.7104"
                           zFract="0.32755952"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40488"
                           xFract="0.83772875"
                           y3="1.44539"
                           yFract="0.16351983"
                           z3="4.10871"
                           zFract="0.49654925"/>
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                           id="a41"
                           x3="5.70493"
                           xFract="0.64541003"
                           y3="8.76062"
                           yFract="0.9911063"
                           z3="5.72737"
                           zFract="0.6921689"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08962"
                           xFract="0.80206276"
                           y3="1.64649"
                           yFract="0.18627068"
                           z3="6.86027"
                           zFract="0.82908307"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.36204"
                           xFract="0.71975019"
                           y3="3.09828"
                           yFract="0.35051456"
                           z3="0.35046"
                           zFract="0.04235408"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51439"
                           xFract="0.85011783"
                           y3="4.6794"
                           yFract="0.52938979"
                           z3="1.59781"
                           zFract="0.19309987"/>
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                           x3="6.15801"
                           xFract="0.69666787"
                           y3="3.0068"
                           yFract="0.34016524"
                           z3="2.79501"
                           zFract="0.33778488"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60202"
                           xFract="0.86003159"
                           y3="4.64688"
                           yFract="0.52571074"
                           z3="4.16232"
                           zFract="0.50302817"/>
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                           id="a47"
                           x3="6.04742"
                           xFract="0.68415661"
                           y3="3.05775"
                           yFract="0.34592932"
                           z3="5.39663"
                           zFract="0.65219803"/>
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                           id="a48"
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                           xFract="0.85596449"
                           y3="4.4952"
                           yFract="0.50855088"
                           z3="6.60172"
                           zFract="0.79783657"/>
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                           id="a49"
                           x3="5.88923"
                           xFract="0.66626026"
                           y3="5.54577"
                           yFract="0.62740395"
                           z3="8.01103"
                           zFract="0.96815568"/>
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                           id="a50"
                           x3="7.33566"
                           xFract="0.82989775"
                           y3="7.12786"
                           yFract="0.80638892"
                           z3="1.04329"
                           zFract="0.12608455"/>
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                           x3="5.63291"
                           xFract="0.63726227"
                           y3="6.09583"
                           yFract="0.68963333"
                           z3="2.7974"
                           zFract="0.33807372"/>
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                           id="a52"
                           x3="7.24148"
                           xFract="0.81924298"
                           y3="7.34849"
                           yFract="0.83134923"
                           z3="4.34729"
                           zFract="0.52538232"/>
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                           id="a53"
                           x3="5.59716"
                           xFract="0.6332178"
                           y3="5.88762"
                           yFract="0.66607812"
                           z3="5.42165"
                           zFract="0.65522177"/>
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                           id="a54"
                           x3="7.22233"
                           xFract="0.8170765"
                           y3="7.44986"
                           yFract="0.84281742"
                           z3="6.80372"
                           zFract="0.82224884"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;;s8;s9;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s6s19s22;s19s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s35;s36;s9;s32s34;s5s9s11;s34s36s37;s5s7s11s24;s20s26s38;s9s43;s9s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s34s39s44s50;s3s39s41s51;s28s30s34s35s36s46s48s49s51s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.570">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.14209"
                           xFract="0.01607492"
                           y3="8.62453"
                           yFract="0.97571017"
                           z3="8.22165"
                           zFract="0.9936097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.39977"
                           xFract="0.15835875"
                           y3="1.52078"
                           yFract="0.17204885"
                           z3="1.38896"
                           zFract="0.16785975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80273"
                           xFract="0.99587029"
                           y3="8.78155"
                           yFract="0.99347415"
                           z3="2.75364"
                           zFract="0.3327852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.25473"
                           xFract="0.14195009"
                           y3="1.35479"
                           yFract="0.15327008"
                           z3="4.11683"
                           zFract="0.49753057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81878"
                           xFract="0.99768605"
                           y3="0.02296"
                           yFract="0.00259751"
                           z3="5.69405"
                           zFract="0.68814208"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23051"
                           xFract="0.13921003"
                           y3="1.57883"
                           yFract="0.17861617"
                           z3="7.04137"
                           zFract="0.85096952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62884"
                           xFract="0.97619777"
                           y3="3.07371"
                           yFract="0.3477349"
                           z3="8.25484"
                           zFract="0.99762081"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41878"
                           xFract="0.16050939"
                           y3="4.55196"
                           yFract="0.51497225"
                           z3="1.5790"
                           zFract="0.19082663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.73192"
                           xFract="0.98785941"
                           y3="2.94486"
                           yFract="0.33315785"
                           z3="2.59256"
                           zFract="0.31331822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34985"
                           xFract="0.15271121"
                           y3="4.42539"
                           yFract="0.50065314"
                           z3="4.20865"
                           zFract="0.50862728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68272"
                           xFract="0.98229332"
                           y3="2.89699"
                           yFract="0.32774222"
                           z3="5.28793"
                           zFract="0.63906133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34708"
                           xFract="0.15239783"
                           y3="4.34287"
                           yFract="0.49131749"
                           z3="6.64464"
                           zFract="0.80302358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11299"
                           xFract="0.01278278"
                           y3="5.80159"
                           yFract="0.65634537"
                           z3="8.11658"
                           zFract="0.9809117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66399"
                           xFract="0.18825049"
                           y3="7.3922"
                           yFract="0.83629423"
                           z3="1.20474"
                           zFract="0.14559624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2043"
                           xFract="0.02311286"
                           y3="6.19726"
                           yFract="0.7011083"
                           z3="2.88428"
                           zFract="0.34857341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63182"
                           xFract="0.18461103"
                           y3="7.69514"
                           yFract="0.87056644"
                           z3="4.37142"
                           zFract="0.5282985"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25072"
                           xFract="0.02836445"
                           y3="6.28644"
                           yFract="0.71119741"
                           z3="5.71063"
                           zFract="0.69014582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7528"
                           xFract="0.19829774"
                           y3="7.32175"
                           yFract="0.82832408"
                           z3="7.01037"
                           zFract="0.84722308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97324"
                           xFract="0.33636853"
                           y3="0.14872"
                           yFract="0.01682499"
                           z3="8.25611"
                           zFract="0.99777429"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60505"
                           xFract="0.52097843"
                           y3="1.37326"
                           yFract="0.15535962"
                           z3="1.34437"
                           zFract="0.16247092"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88458"
                           xFract="0.32633825"
                           y3="0.09891"
                           yFract="0.01118988"
                           z3="2.79862"
                           zFract="0.33822116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61517"
                           xFract="0.52212333"
                           y3="1.41364"
                           yFract="0.15992789"
                           z3="4.18014"
                           zFract="0.50518177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13164"
                           xFract="0.35428864"
                           y3="0.30651"
                           yFract="0.03467608"
                           z3="5.76874"
                           zFract="0.69716858"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52788"
                           xFract="0.51224804"
                           y3="1.68176"
                           yFract="0.19026084"
                           z3="7.30616"
                           zFract="0.88297014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7372"
                           xFract="0.30966486"
                           y3="3.11516"
                           yFract="0.35242422"
                           z3="0.12554"
                           zFract="0.01517186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.57505"
                           xFract="0.51758447"
                           y3="4.29158"
                           yFract="0.48551495"
                           z3="1.34495"
                           zFract="0.16254102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07313"
                           xFract="0.34766929"
                           y3="2.80809"
                           yFract="0.31768479"
                           z3="2.64162"
                           zFract="0.31924726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39477"
                           xFract="0.49718904"
                           y3="4.22889"
                           yFract="0.4784227"
                           z3="3.96626"
                           zFract="0.47933376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78123"
                           xFract="0.31464606"
                           y3="2.82203"
                           yFract="0.31926185"
                           z3="5.49898"
                           zFract="0.66456732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.47891"
                           xFract="0.50670796"
                           y3="4.15305"
                           yFract="0.46984278"
                           z3="6.75492"
                           zFract="0.81635123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9849"
                           xFract="0.33768765"
                           y3="5.44586"
                           yFract="0.61610093"
                           z3="8.20414"
                           zFract="0.99149357"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.18265"
                           xFract="0.47319148"
                           y3="7.39154"
                           yFract="0.83621957"
                           z3="1.20477"
                           zFract="0.14559987"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96004"
                           xFract="0.33487519"
                           y3="5.92233"
                           yFract="0.67000493"
                           z3="2.90039"
                           zFract="0.35052035"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19245"
                           xFract="0.47430018"
                           y3="7.55015"
                           yFract="0.85416343"
                           z3="4.25071"
                           zFract="0.51371035"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13425"
                           xFract="0.35458391"
                           y3="5.61811"
                           yFract="0.63558792"
                           z3="5.3284"
                           zFract="0.64395224"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.23451"
                           xFract="0.47905851"
                           y3="7.25202"
                           yFract="0.82043539"
                           z3="6.90273"
                           zFract="0.83421448"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72762"
                           xFract="0.647977"
                           y3="8.57306"
                           yFract="0.96988726"
                           z3="8.14767"
                           zFract="0.98466901"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29547"
                           xFract="0.82535098"
                           y3="1.15026"
                           yFract="0.13013119"
                           z3="1.3192"
                           zFract="0.15942906"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78296"
                           xFract="0.65423772"
                           y3="8.65276"
                           yFract="0.97890388"
                           z3="2.73388"
                           zFract="0.33039715"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40138"
                           xFract="0.83733278"
                           y3="1.44085"
                           yFract="0.16300622"
                           z3="4.11432"
                           zFract="0.49722723"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70331"
                           xFract="0.64522676"
                           y3="8.75131"
                           yFract="0.99005304"
                           z3="5.72115"
                           zFract="0.69141719"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09183"
                           xFract="0.80231278"
                           y3="1.66366"
                           yFract="0.18821315"
                           z3="6.86062"
                           zFract="0.82912537"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.3660"
                           xFract="0.72019819"
                           y3="3.09219"
                           yFract="0.34982558"
                           z3="0.34569"
                           zFract="0.04177762"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51042"
                           xFract="0.8496687"
                           y3="4.68018"
                           yFract="0.52947804"
                           z3="1.60768"
                           zFract="0.19429268"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.15497"
                           xFract="0.69632395"
                           y3="3.00323"
                           yFract="0.33976136"
                           z3="2.8015"
                           zFract="0.33856921"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60118"
                           xFract="0.85993655"
                           y3="4.63137"
                           yFract="0.52395606"
                           z3="4.15317"
                           zFract="0.50192237"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05051"
                           xFract="0.68450618"
                           y3="3.07679"
                           yFract="0.34808335"
                           z3="5.40224"
                           zFract="0.65287601"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56309"
                           xFract="0.85562736"
                           y3="4.50338"
                           yFract="0.5094763"
                           z3="6.59561"
                           zFract="0.79709816"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89002"
                           xFract="0.66634963"
                           y3="5.53436"
                           yFract="0.62611311"
                           z3="8.00829"
                           zFract="0.96782454"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33732"
                           xFract="0.83008555"
                           y3="7.12813"
                           yFract="0.80641947"
                           z3="1.05164"
                           zFract="0.12709367"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63366"
                           xFract="0.63734712"
                           y3="6.08778"
                           yFract="0.68872261"
                           z3="2.79996"
                           zFract="0.3383831"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24122"
                           xFract="0.81921357"
                           y3="7.34258"
                           yFract="0.83068062"
                           z3="4.33795"
                           zFract="0.52425355"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.61287"
                           xFract="0.6349951"
                           y3="5.89292"
                           yFract="0.66667772"
                           z3="5.42746"
                           zFract="0.65592392"/>
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                           id="a54"
                           x3="7.2240"
                           xFract="0.81726543"
                           y3="7.43888"
                           yFract="0.84157523"
                           z3="6.81078"
                           zFract="0.82310207"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.571">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.15154"
                           xFract="0.01714402"
                           y3="8.63345"
                           yFract="0.9767193"
                           z3="8.2140"
                           zFract="0.99268518"/>
                     <atom elementType="Cu"
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                           x3="1.39341"
                           xFract="0.15763923"
                           y3="1.52532"
                           yFract="0.17256247"
                           z3="1.40212"
                           zFract="0.16945018"/>
                     <atom elementType="Cu"
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                           x3="8.80237"
                           xFract="0.99582956"
                           y3="8.76372"
                           yFract="0.99145701"
                           z3="2.76483"
                           zFract="0.33413754"/>
                     <atom elementType="Cu"
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                           x3="1.26285"
                           xFract="0.14286872"
                           y3="1.36521"
                           yFract="0.15444891"
                           z3="4.09817"
                           zFract="0.49527546"/>
                     <atom elementType="Cu"
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                           x3="8.80877"
                           xFract="0.9965536"
                           y3="0.01154"
                           yFract="0.00130554"
                           z3="5.69724"
                           zFract="0.6885276"/>
                     <atom elementType="Cu"
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                           x3="1.22742"
                           xFract="0.13886046"
                           y3="1.58512"
                           yFract="0.17932777"
                           z3="7.04644"
                           zFract="0.85158224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62399"
                           xFract="0.97564908"
                           y3="3.06461"
                           yFract="0.3467054"
                           z3="8.26082"
                           zFract="0.99834351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42455"
                           xFract="0.16116216"
                           y3="4.54645"
                           yFract="0.5143489"
                           z3="1.57788"
                           zFract="0.19069127"/>
                     <atom elementType="Cu"
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                           x3="8.72696"
                           xFract="0.98729828"
                           y3="2.9344"
                           yFract="0.33197449"
                           z3="2.57777"
                           zFract="0.31153081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.37253"
                           xFract="0.15527704"
                           y3="4.42884"
                           yFract="0.50104344"
                           z3="4.2043"
                           zFract="0.50810157"/>
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                           x3="8.69409"
                           xFract="0.98357963"
                           y3="2.90381"
                           yFract="0.32851378"
                           z3="5.28101"
                           zFract="0.63822503"/>
                     <atom elementType="Cu"
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                           xFract="0.150952"
                           y3="4.34234"
                           yFract="0.49125753"
                           z3="6.65117"
                           zFract="0.80381274"/>
                     <atom elementType="Cu"
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                           xFract="0.0122669"
                           y3="5.79793"
                           yFract="0.65593131"
                           z3="8.12033"
                           zFract="0.98136489"/>
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                           xFract="0.18698567"
                           y3="7.39312"
                           yFract="0.83639831"
                           z3="1.18884"
                           zFract="0.14367468"/>
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                           x3="0.21186"
                           xFract="0.02396814"
                           y3="6.20133"
                           yFract="0.70156875"
                           z3="2.88281"
                           zFract="0.34839576"/>
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                           y3="7.69428"
                           yFract="0.87046914"
                           z3="4.38024"
                           zFract="0.52936442"/>
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                           y3="6.28944"
                           yFract="0.71153681"
                           z3="5.69659"
                           zFract="0.68844905"/>
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                           y3="7.3242"
                           yFract="0.82860126"
                           z3="7.02023"
                           zFract="0.84841469"/>
                     <atom elementType="Cu"
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                           x3="2.96837"
                           xFract="0.33581758"
                           y3="0.1427"
                           yFract="0.01614393"
                           z3="8.26472"
                           zFract="0.99881484"/>
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                           xFract="0.52360649"
                           y3="1.3962"
                           yFract="0.15795487"
                           z3="1.35465"
                           zFract="0.16371329"/>
                     <atom elementType="Cu"
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                           xFract="0.32647288"
                           y3="0.08717"
                           yFract="0.00986171"
                           z3="2.80062"
                           zFract="0.33846286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59735"
                           xFract="0.52010731"
                           y3="1.42223"
                           yFract="0.1608997"
                           z3="4.17365"
                           zFract="0.50439743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11333"
                           xFract="0.35221719"
                           y3="0.29662"
                           yFract="0.03355721"
                           z3="5.77835"
                           zFract="0.69832997"/>
                     <atom elementType="Cu"
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                           xFract="0.51181474"
                           y3="1.69582"
                           yFract="0.19185148"
                           z3="7.30083"
                           zFract="0.882326"/>
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                           xFract="0.30965468"
                           y3="3.11622"
                           yFract="0.35254414"
                           z3="0.12789"
                           zFract="0.01545587"/>
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                           xFract="0.5162597"
                           y3="4.30621"
                           yFract="0.48717007"
                           z3="1.34803"
                           zFract="0.16291325"/>
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                           xFract="0.34841596"
                           y3="2.80279"
                           yFract="0.31708519"
                           z3="2.63575"
                           zFract="0.31853786"/>
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                           y3="4.22089"
                           yFract="0.47751765"
                           z3="3.96255"
                           zFract="0.4788854"/>
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                           y3="2.83135"
                           yFract="0.32031624"
                           z3="5.48565"
                           zFract="0.66295635"/>
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                           xFract="0.50836308"
                           y3="4.15692"
                           yFract="0.4702806"
                           z3="6.76199"
                           zFract="0.81720566"/>
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                           y3="5.43471"
                           yFract="0.61483951"
                           z3="8.20295"
                           zFract="0.99134976"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s6s19s22;s19s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s5s9s11;s34s36s37;s5s7s11s24;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s33s34s39s44s50;s3s39s41s51;s28s30s34s35s36s46s48s49s51s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.572">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15946"
                           xFract="0.01804003"
                           y3="8.6431"
                           yFract="0.97781103"
                           z3="8.20655"
                           zFract="0.99178483"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38677"
                           xFract="0.15688804"
                           y3="1.52918"
                           yFract="0.17299916"
                           z3="1.41473"
                           zFract="0.17097413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8018"
                           xFract="0.99576507"
                           y3="8.7448"
                           yFract="0.98931655"
                           z3="2.77536"
                           zFract="0.33541012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.27191"
                           xFract="0.1438937"
                           y3="1.37633"
                           yFract="0.15570694"
                           z3="4.07971"
                           zFract="0.49304452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79845"
                           xFract="0.99538608"
                           y3="0.00046"
                           yFract="0.00005204"
                           z3="5.70018"
                           zFract="0.68888291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22513"
                           xFract="0.13860138"
                           y3="1.59174"
                           yFract="0.1800767"
                           z3="7.05095"
                           zFract="0.85212729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62089"
                           xFract="0.97529837"
                           y3="3.05571"
                           yFract="0.34569853"
                           z3="8.26733"
                           zFract="0.99913026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43007"
                           xFract="0.16178665"
                           y3="4.54065"
                           yFract="0.51369273"
                           z3="1.5767"
                           zFract="0.19054866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7221"
                           xFract="0.98674845"
                           y3="2.92333"
                           yFract="0.33072212"
                           z3="2.56407"
                           zFract="0.30987513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39508"
                           xFract="0.15782816"
                           y3="4.4321"
                           yFract="0.50141225"
                           z3="4.19867"
                           zFract="0.50742117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70646"
                           xFract="0.98497907"
                           y3="2.90992"
                           yFract="0.32920502"
                           z3="5.27543"
                           zFract="0.63755067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32186"
                           xFract="0.14954464"
                           y3="4.3415"
                           yFract="0.4911625"
                           z3="6.65845"
                           zFract="0.80469255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10391"
                           xFract="0.01175554"
                           y3="5.79471"
                           yFract="0.65556702"
                           z3="8.12485"
                           zFract="0.98191115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64168"
                           xFract="0.18572651"
                           y3="7.3928"
                           yFract="0.83636211"
                           z3="1.17456"
                           zFract="0.1419489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21911"
                           xFract="0.02478835"
                           y3="6.20594"
                           yFract="0.70209029"
                           z3="2.88145"
                           zFract="0.3482314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65331"
                           xFract="0.18704224"
                           y3="7.69262"
                           yFract="0.87028134"
                           z3="4.3888"
                           zFract="0.53039892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2473"
                           xFract="0.02797754"
                           y3="6.29126"
                           yFract="0.71174271"
                           z3="5.68093"
                           zFract="0.68655649"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76172"
                           xFract="0.19930687"
                           y3="7.32675"
                           yFract="0.82888974"
                           z3="7.02954"
                           zFract="0.84953983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9631"
                           xFract="0.33522137"
                           y3="0.13796"
                           yFract="0.01560769"
                           z3="8.2733"
                           zFract="0.99985175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65134"
                           xFract="0.52621531"
                           y3="1.41972"
                           yFract="0.16061574"
                           z3="1.36573"
                           zFract="0.16505234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88757"
                           xFract="0.32667652"
                           y3="0.07607"
                           yFract="0.00860595"
                           z3="2.80158"
                           zFract="0.33857888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57935"
                           xFract="0.51807094"
                           y3="1.43168"
                           yFract="0.1619688"
                           z3="4.1669"
                           zFract="0.50358167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0943"
                           xFract="0.35006429"
                           y3="0.28731"
                           yFract="0.03250395"
                           z3="5.78773"
                           zFract="0.69946357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52063"
                           xFract="0.51142783"
                           y3="1.71074"
                           yFract="0.19353941"
                           z3="7.29379"
                           zFract="0.88147519"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73735"
                           xFract="0.30968183"
                           y3="3.1159"
                           yFract="0.35250794"
                           z3="0.12961"
                           zFract="0.01566374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55136"
                           xFract="0.51490437"
                           y3="4.3209"
                           yFract="0.48883198"
                           z3="1.35187"
                           zFract="0.16337732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08525"
                           xFract="0.34904045"
                           y3="2.79726"
                           yFract="0.31645957"
                           z3="2.6304"
                           zFract="0.31789129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38604"
                           xFract="0.4962014"
                           y3="4.21257"
                           yFract="0.47657639"
                           z3="3.95913"
                           zFract="0.47847208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75451"
                           xFract="0.31162317"
                           y3="2.84015"
                           yFract="0.3213118"
                           z3="5.47211"
                           zFract="0.66132"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50714"
                           xFract="0.50990168"
                           y3="4.16016"
                           yFract="0.47064714"
                           z3="6.76942"
                           zFract="0.81810359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99614"
                           xFract="0.33895925"
                           y3="5.42557"
                           yFract="0.61380548"
                           z3="8.20155"
                           zFract="0.99118056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16835"
                           xFract="0.47157369"
                           y3="7.40899"
                           yFract="0.83819372"
                           z3="1.20288"
                           zFract="0.14537146"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98312"
                           xFract="0.33748628"
                           y3="5.93989"
                           yFract="0.67199152"
                           z3="2.92777"
                           zFract="0.3538293"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19276"
                           xFract="0.47433525"
                           y3="7.5272"
                           yFract="0.85156705"
                           z3="4.28136"
                           zFract="0.51741449"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.13191"
                           xFract="0.35431918"
                           y3="5.60541"
                           yFract="0.63415114"
                           z3="5.31515"
                           zFract="0.64235094"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21944"
                           xFract="0.47735361"
                           y3="7.26492"
                           yFract="0.82189479"
                           z3="6.88673"
                           zFract="0.83228084"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74533"
                           xFract="0.64998057"
                           y3="8.59546"
                           yFract="0.97242142"
                           z3="8.10403"
                           zFract="0.97939499"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26803"
                           xFract="0.82224663"
                           y3="1.11971"
                           yFract="0.12667501"
                           z3="1.28939"
                           zFract="0.15582644"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78435"
                           xFract="0.65439498"
                           y3="8.66823"
                           yFract="0.98065404"
                           z3="2.78043"
                           zFract="0.33602285"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39133"
                           xFract="0.83619581"
                           y3="1.42624"
                           yFract="0.16135336"
                           z3="4.1245"
                           zFract="0.49845751"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7004"
                           xFract="0.64489755"
                           y3="8.73685"
                           yFract="0.98841715"
                           z3="5.70556"
                           zFract="0.6895331"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09985"
                           xFract="0.8032201"
                           y3="1.69236"
                           yFract="0.19146004"
                           z3="6.86277"
                           zFract="0.8293852"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.36729"
                           xFract="0.72034413"
                           y3="3.08032"
                           yFract="0.3484827"
                           z3="0.3329"
                           zFract="0.04023191"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50215"
                           xFract="0.84873309"
                           y3="4.68622"
                           yFract="0.53016135"
                           z3="1.62682"
                           zFract="0.19660581"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14746"
                           xFract="0.69547433"
                           y3="2.99522"
                           yFract="0.33885517"
                           z3="2.81422"
                           zFract="0.34010646"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59696"
                           xFract="0.85945914"
                           y3="4.60431"
                           yFract="0.52089471"
                           z3="4.13292"
                           zFract="0.4994751"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05475"
                           xFract="0.68498586"
                           y3="3.11449"
                           yFract="0.35234842"
                           z3="5.41001"
                           zFract="0.65381504"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55548"
                           xFract="0.85476642"
                           y3="4.52156"
                           yFract="0.51153304"
                           z3="6.58542"
                           zFract="0.79586667"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89241"
                           xFract="0.66662002"
                           y3="5.51631"
                           yFract="0.62407108"
                           z3="8.00514"
                           zFract="0.96744386"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33972"
                           xFract="0.83035707"
                           y3="7.13048"
                           yFract="0.80668533"
                           z3="1.07243"
                           zFract="0.1296062"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63694"
                           xFract="0.63771819"
                           y3="6.07082"
                           yFract="0.6868039"
                           z3="2.80446"
                           zFract="0.33892694"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24225"
                           xFract="0.81933009"
                           y3="7.33158"
                           yFract="0.82943617"
                           z3="4.31672"
                           zFract="0.52168785"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.64698"
                           xFract="0.63885404"
                           y3="5.90203"
                           yFract="0.66770835"
                           z3="5.43881"
                           zFract="0.6572956"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23054"
                           xFract="0.81800532"
                           y3="7.41144"
                           yFract="0.83847089"
                           z3="6.82673"
                           zFract="0.82502967"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a48" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s6;;s2s4s20;s21;s6s19s22;s19s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s5s9s11;s34s36s37;s5s7s11s24;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s33s34s39s44s50;s3s39s41s51;s28s30s34s35s36s46s48s49s51s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.573">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16569"
                           xFract="0.01874484"
                           y3="8.65345"
                           yFract="0.97898194"
                           z3="8.19935"
                           zFract="0.99091469"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37995"
                           xFract="0.15611648"
                           y3="1.53227"
                           yFract="0.17334874"
                           z3="1.42668"
                           zFract="0.17241832"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8010"
                           xFract="0.99567457"
                           y3="8.72501"
                           yFract="0.98707767"
                           z3="2.7852"
                           zFract="0.33659931"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.28175"
                           xFract="0.14500692"
                           y3="1.38799"
                           yFract="0.15702606"
                           z3="4.06158"
                           zFract="0.49085345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78796"
                           xFract="0.99419933"
                           y3="8.82908"
                           yFract="0.99885131"
                           z3="5.70277"
                           zFract="0.68919592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22366"
                           xFract="0.13843508"
                           y3="1.59864"
                           yFract="0.18085731"
                           z3="7.05482"
                           zFract="0.85259499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.61952"
                           xFract="0.97514338"
                           y3="3.04713"
                           yFract="0.34472785"
                           z3="8.27434"
                           zFract="0.99997744"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4353"
                           xFract="0.16237833"
                           y3="4.53464"
                           yFract="0.51301281"
                           z3="1.57555"
                           zFract="0.19040968"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71723"
                           xFract="0.9861975"
                           y3="2.91176"
                           yFract="0.32941318"
                           z3="2.55156"
                           zFract="0.30836326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41724"
                           xFract="0.16033517"
                           y3="4.43514"
                           yFract="0.50175618"
                           z3="4.19174"
                           zFract="0.50658366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7197"
                           xFract="0.98647694"
                           y3="2.91525"
                           yFract="0.32980801"
                           z3="5.27111"
                           zFract="0.63702858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30986"
                           xFract="0.14818706"
                           y3="4.34039"
                           yFract="0.49103692"
                           z3="6.66641"
                           zFract="0.80565454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09943"
                           xFract="0.01124871"
                           y3="5.79198"
                           yFract="0.65525817"
                           z3="8.13009"
                           zFract="0.98254442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6307"
                           xFract="0.18448432"
                           y3="7.39116"
                           yFract="0.83617658"
                           z3="1.16213"
                           zFract="0.1404467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22606"
                           xFract="0.02557462"
                           y3="6.21096"
                           yFract="0.70265821"
                           z3="2.88023"
                           zFract="0.34808396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66422"
                           xFract="0.18827651"
                           y3="7.69019"
                           yFract="0.87000643"
                           z3="4.39706"
                           zFract="0.53139716"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2438"
                           xFract="0.02758158"
                           y3="6.29188"
                           yFract="0.71181285"
                           z3="5.66388"
                           zFract="0.68449595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7674"
                           xFract="0.19994946"
                           y3="7.32919"
                           yFract="0.82916579"
                           z3="7.03806"
                           zFract="0.8505695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95758"
                           xFract="0.33459689"
                           y3="0.1348"
                           yFract="0.01525019"
                           z3="0.00728"
                           zFract="0.00087981"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6741"
                           xFract="0.52879019"
                           y3="1.44355"
                           yFract="0.16331167"
                           z3="1.37738"
                           zFract="0.16646028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88999"
                           xFract="0.32695029"
                           y3="0.06563"
                           yFract="0.00742485"
                           z3="2.80144"
                           zFract="0.33856196"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56122"
                           xFract="0.51601986"
                           y3="1.44187"
                           yFract="0.16312161"
                           z3="4.1601"
                           zFract="0.50275988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0747"
                           xFract="0.3478469"
                           y3="0.27877"
                           yFract="0.0315378"
                           z3="5.7968"
                           zFract="0.70055971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51755"
                           xFract="0.51107938"
                           y3="1.72632"
                           yFract="0.195302"
                           z3="7.28518"
                           zFract="0.88043465"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73791"
                           xFract="0.30974518"
                           y3="3.11414"
                           yFract="0.35230883"
                           z3="0.13069"
                           zFract="0.01579426"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53928"
                           xFract="0.51353774"
                           y3="4.33551"
                           yFract="0.49048484"
                           z3="1.35646"
                           zFract="0.16393204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08961"
                           xFract="0.3495337"
                           y3="2.79154"
                           yFract="0.31581245"
                           z3="2.62558"
                           zFract="0.31730878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38276"
                           xFract="0.49583032"
                           y3="4.20402"
                           yFract="0.47560911"
                           z3="3.95606"
                           zFract="0.47810106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74275"
                           xFract="0.31029274"
                           y3="2.84835"
                           yFract="0.32223948"
                           z3="5.45852"
                           zFract="0.65967761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.51952"
                           xFract="0.51130225"
                           y3="4.16273"
                           yFract="0.47093789"
                           z3="6.77711"
                           zFract="0.81903295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00137"
                           xFract="0.33955094"
                           y3="5.41859"
                           yFract="0.61301582"
                           z3="8.19987"
                           zFract="0.99097753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.16228"
                           xFract="0.47088698"
                           y3="7.41567"
                           yFract="0.83894944"
                           z3="1.20318"
                           zFract="0.14540771"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99394"
                           xFract="0.33871036"
                           y3="5.94887"
                           yFract="0.67300745"
                           z3="2.93952"
                           zFract="0.35524932"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19349"
                           xFract="0.47441783"
                           y3="7.51585"
                           yFract="0.850283"
                           z3="4.2962"
                           zFract="0.51920795"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12902"
                           xFract="0.35399223"
                           y3="5.60034"
                           yFract="0.63357756"
                           z3="5.31123"
                           zFract="0.6418772"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21161"
                           xFract="0.47646778"
                           y3="7.26968"
                           yFract="0.8224333"
                           z3="6.87926"
                           zFract="0.83137807"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75452"
                           xFract="0.65102025"
                           y3="8.6083"
                           yFract="0.97387404"
                           z3="8.0846"
                           zFract="0.97704682"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25524"
                           xFract="0.82079968"
                           y3="1.10429"
                           yFract="0.12493052"
                           z3="1.27464"
                           zFract="0.15404386"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78606"
                           xFract="0.65458843"
                           y3="8.67507"
                           yFract="0.98142786"
                           z3="2.8033"
                           zFract="0.33878675"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38497"
                           xFract="0.83547629"
                           y3="1.41646"
                           yFract="0.16024693"
                           z3="4.12919"
                           zFract="0.49902431"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69932"
                           xFract="0.64477536"
                           y3="8.73185"
                           yFract="0.98785149"
                           z3="5.69621"
                           zFract="0.68840312"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10558"
                           xFract="0.80386834"
                           y3="1.70366"
                           yFract="0.19273843"
                           z3="6.86421"
                           zFract="0.82955923"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.3644"
                           xFract="0.72001718"
                           y3="3.07498"
                           yFract="0.34787858"
                           z3="0.32533"
                           zFract="0.03931705"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49782"
                           xFract="0.84824323"
                           y3="4.6913"
                           yFract="0.53073606"
                           z3="1.63589"
                           zFract="0.19770194"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14308"
                           xFract="0.69497881"
                           y3="2.99081"
                           yFract="0.33835626"
                           z3="2.82026"
                           zFract="0.34083641"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59378"
                           xFract="0.85909938"
                           y3="4.59295"
                           yFract="0.51960953"
                           z3="4.12188"
                           zFract="0.49814088"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05593"
                           xFract="0.68511936"
                           y3="3.13271"
                           yFract="0.35440969"
                           z3="5.41196"
                           zFract="0.6540507"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55119"
                           xFract="0.85428109"
                           y3="4.53141"
                           yFract="0.51264739"
                           z3="6.58138"
                           zFract="0.79537843"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89413"
                           xFract="0.66681461"
                           y3="5.50997"
                           yFract="0.62335382"
                           z3="8.00497"
                           zFract="0.96742331"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34042"
                           xFract="0.83043626"
                           y3="7.13267"
                           yFract="0.80693309"
                           z3="1.08468"
                           zFract="0.13108665"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6394"
                           xFract="0.6379965"
                           y3="6.06212"
                           yFract="0.68581965"
                           z3="2.80639"
                           zFract="0.33916019"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24357"
                           xFract="0.81947943"
                           y3="7.32651"
                           yFract="0.82886259"
                           z3="4.30499"
                           zFract="0.52027024"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.66502"
                           xFract="0.64089494"
                           y3="5.90568"
                           yFract="0.66812128"
                           z3="5.44431"
                           zFract="0.65796029"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.23534"
                           xFract="0.81854835"
                           y3="7.39511"
                           yFract="0.83662345"
                           z3="6.83539"
                           zFract="0.82607625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s2;s19;s2s4s20;s21;s6s22;s23;s2s8;s25;s2s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s7s11s24;s20s26s38;s9s43;s9s20s22s26s28s38s40s43s44;s9s11s44s45;s11s22s28s30s40s42s45s46;s7s11s46s47;s30s36s48;s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s28s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.574">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17012"
                           xFract="0.01924601"
                           y3="8.66444"
                           yFract="0.98022526"
                           z3="8.19245"
                           zFract="0.9900808"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.37309"
                           xFract="0.15534039"
                           y3="1.53444"
                           yFract="0.17359424"
                           z3="1.43785"
                           zFract="0.17376825"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79995"
                           xFract="0.99555578"
                           y3="8.70457"
                           yFract="0.98476525"
                           z3="2.79431"
                           zFract="0.33770028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.29223"
                           xFract="0.14619254"
                           y3="1.40002"
                           yFract="0.15838704"
                           z3="4.04383"
                           zFract="0.48870832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77745"
                           xFract="0.99301031"
                           y3="8.81909"
                           yFract="0.99772113"
                           z3="5.70493"
                           zFract="0.68945696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22304"
                           xFract="0.13836494"
                           y3="1.6058"
                           yFract="0.18166734"
                           z3="7.05796"
                           zFract="0.85297447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.61983"
                           xFract="0.97517845"
                           y3="3.03899"
                           yFract="0.34380696"
                           z3="0.00731"
                           zFract="0.00088343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44022"
                           xFract="0.16293494"
                           y3="4.5285"
                           yFract="0.51231818"
                           z3="1.57448"
                           zFract="0.19028037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.71222"
                           xFract="0.98563071"
                           y3="2.89981"
                           yFract="0.32806125"
                           z3="2.54036"
                           zFract="0.30700971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43875"
                           xFract="0.16276864"
                           y3="4.43793"
                           yFract="0.50207181"
                           z3="4.18346"
                           zFract="0.505583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73368"
                           xFract="0.98805852"
                           y3="2.91976"
                           yFract="0.33031823"
                           z3="5.26799"
                           zFract="0.63665152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29836"
                           xFract="0.14688604"
                           y3="4.33903"
                           yFract="0.49088306"
                           z3="6.67495"
                           zFract="0.80668662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09498"
                           xFract="0.01074528"
                           y3="5.78975"
                           yFract="0.65500589"
                           z3="8.1360"
                           zFract="0.98325866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61994"
                           xFract="0.18326702"
                           y3="7.38813"
                           yFract="0.83583379"
                           z3="1.15173"
                           zFract="0.13918983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23273"
                           xFract="0.02632921"
                           y3="6.21626"
                           yFract="0.70325781"
                           z3="2.87917"
                           zFract="0.34795585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6751"
                           xFract="0.18950738"
                           y3="7.68704"
                           yFract="0.86965007"
                           z3="4.4050"
                           zFract="0.53235673"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23933"
                           xFract="0.02707588"
                           y3="6.29128"
                           yFract="0.71174497"
                           z3="5.64567"
                           zFract="0.68229522"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77359"
                           xFract="0.20064975"
                           y3="7.33131"
                           yFract="0.82940563"
                           z3="7.0456"
                           zFract="0.85148073"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95196"
                           xFract="0.33396108"
                           y3="0.13344"
                           yFract="0.01509633"
                           z3="0.01569"
                           zFract="0.00189618"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.69643"
                           xFract="0.53131643"
                           y3="1.46744"
                           yFract="0.16601439"
                           z3="1.38938"
                           zFract="0.16791051"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89303"
                           xFract="0.32729422"
                           y3="0.05585"
                           yFract="0.00631842"
                           z3="2.80019"
                           zFract="0.3384109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54303"
                           xFract="0.51396199"
                           y3="1.45273"
                           yFract="0.16435022"
                           z3="4.15341"
                           zFract="0.50195137"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0547"
                           xFract="0.34558426"
                           y3="0.27118"
                           yFract="0.03067913"
                           z3="5.80553"
                           zFract="0.70161475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51473"
                           xFract="0.51076035"
                           y3="1.74233"
                           yFract="0.19711325"
                           z3="7.27513"
                           zFract="0.87922008"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73878"
                           xFract="0.30984361"
                           y3="3.11089"
                           yFract="0.35194115"
                           z3="0.13111"
                           zFract="0.01584502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52729"
                           xFract="0.51218129"
                           y3="4.34991"
                           yFract="0.49211394"
                           z3="1.36181"
                           zFract="0.1645786"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09275"
                           xFract="0.34988894"
                           y3="2.78567"
                           yFract="0.31514837"
                           z3="2.62126"
                           zFract="0.3167867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38021"
                           xFract="0.49554184"
                           y3="4.19533"
                           yFract="0.474626"
                           z3="3.9534"
                           zFract="0.47777959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73215"
                           xFract="0.30909354"
                           y3="2.8559"
                           yFract="0.32309363"
                           z3="5.44505"
                           zFract="0.65804972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53048"
                           xFract="0.51254218"
                           y3="4.16465"
                           yFract="0.47115511"
                           z3="6.78493"
                           zFract="0.81997802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00623"
                           xFract="0.34010076"
                           y3="5.41385"
                           yFract="0.61247958"
                           z3="8.19783"
                           zFract="0.99073099"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15718"
                           xFract="0.47031001"
                           y3="7.42096"
                           yFract="0.83954791"
                           z3="1.20427"
                           zFract="0.14553944"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00415"
                           xFract="0.33986544"
                           y3="5.95794"
                           yFract="0.67403356"
                           z3="2.94969"
                           zFract="0.3564784"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19462"
                           xFract="0.47454567"
                           y3="7.50476"
                           yFract="0.84902837"
                           z3="4.3106"
                           zFract="0.52094823"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12518"
                           xFract="0.35355781"
                           y3="5.59609"
                           yFract="0.63309675"
                           z3="5.30939"
                           zFract="0.64165483"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20376"
                           xFract="0.4755797"
                           y3="7.27324"
                           yFract="0.82283605"
                           z3="6.87228"
                           zFract="0.83053451"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76365"
                           xFract="0.65205314"
                           y3="8.6221"
                           yFract="0.97543526"
                           z3="8.06693"
                           zFract="0.97491135"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24325"
                           xFract="0.81944322"
                           y3="1.0888"
                           yFract="0.1231781"
                           z3="1.26018"
                           zFract="0.15229632"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78831"
                           xFract="0.65484298"
                           y3="8.68125"
                           yFract="0.98212701"
                           z3="2.82576"
                           zFract="0.3415011"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37787"
                           xFract="0.83467305"
                           y3="1.40527"
                           yFract="0.15898098"
                           z3="4.13373"
                           zFract="0.49957299"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69862"
                           xFract="0.64469617"
                           y3="8.7284"
                           yFract="0.98746119"
                           z3="5.68585"
                           zFract="0.68715109"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11242"
                           xFract="0.80464217"
                           y3="1.71285"
                           yFract="0.19377811"
                           z3="6.86565"
                           zFract="0.82973326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.35916"
                           xFract="0.71942437"
                           y3="3.07029"
                           yFract="0.34734799"
                           z3="0.31726"
                           zFract="0.03834177"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49335"
                           xFract="0.84773753"
                           y3="4.69758"
                           yFract="0.53144653"
                           z3="1.64449"
                           zFract="0.19874128"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13838"
                           xFract="0.69444709"
                           y3="2.98617"
                           yFract="0.33783133"
                           z3="2.82596"
                           zFract="0.34152528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59002"
                           xFract="0.858674"
                           y3="4.58311"
                           yFract="0.51849632"
                           z3="4.1103"
                           zFract="0.4967414"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05653"
                           xFract="0.68518724"
                           y3="3.15023"
                           yFract="0.35639176"
                           z3="5.41254"
                           zFract="0.6541208"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54677"
                           xFract="0.85378104"
                           y3="4.54165"
                           yFract="0.51380586"
                           z3="6.57806"
                           zFract="0.79497719"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89627"
                           xFract="0.66705671"
                           y3="5.50558"
                           yFract="0.62285717"
                           z3="8.00592"
                           zFract="0.96753812"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34076"
                           xFract="0.83047472"
                           y3="7.13558"
                           yFract="0.8072623"
                           z3="1.09802"
                           zFract="0.13269883"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64234"
                           xFract="0.6383291"
                           y3="6.05338"
                           yFract="0.68483087"
                           z3="2.80812"
                           zFract="0.33936926"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24542"
                           xFract="0.81968872"
                           y3="7.32175"
                           yFract="0.82832408"
                           z3="4.29266"
                           zFract="0.51878013"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.68347"
                           xFract="0.64298222"
                           y3="5.90866"
                           yFract="0.66845841"
                           z3="5.44966"
                           zFract="0.65860686"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24107"
                           xFract="0.8191966"
                           y3="7.37719"
                           yFract="0.83459612"
                           z3="6.84437"
                           zFract="0.82716151"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s2;s19;s2s4s20;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s14s16s28s32;s16s33;s10s12s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s28s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.575">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1727"
                           xFract="0.01953789"
                           y3="8.67602"
                           yFract="0.98153533"
                           z3="8.1859"
                           zFract="0.98928921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3663"
                           xFract="0.15457223"
                           y3="1.5356"
                           yFract="0.17372547"
                           z3="1.44812"
                           zFract="0.17500941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79868"
                           xFract="0.9954121"
                           y3="8.68372"
                           yFract="0.98240645"
                           z3="2.80267"
                           zFract="0.33871061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.30322"
                           xFract="0.14743586"
                           y3="1.41226"
                           yFract="0.15977177"
                           z3="4.02654"
                           zFract="0.48661877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76702"
                           xFract="0.99183034"
                           y3="8.8098"
                           yFract="0.99667013"
                           z3="5.70662"
                           zFract="0.6896612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22329"
                           xFract="0.13839322"
                           y3="1.6132"
                           yFract="0.18250451"
                           z3="7.06028"
                           zFract="0.85325485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62172"
                           xFract="0.97539227"
                           y3="3.03138"
                           yFract="0.34294603"
                           z3="0.01527"
                           zFract="0.00184542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4448"
                           xFract="0.16345309"
                           y3="4.52229"
                           yFract="0.51161563"
                           z3="1.57354"
                           zFract="0.19016677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70692"
                           xFract="0.98503111"
                           y3="2.88764"
                           yFract="0.32668443"
                           z3="2.53058"
                           zFract="0.30582776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45936"
                           xFract="0.16510029"
                           y3="4.44045"
                           yFract="0.50235691"
                           z3="4.1738"
                           zFract="0.50441556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74824"
                           xFract="0.98970572"
                           y3="2.9234"
                           yFract="0.33073003"
                           z3="5.26595"
                           zFract="0.63640498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28744"
                           xFract="0.14565064"
                           y3="4.33747"
                           yFract="0.49070658"
                           z3="6.68399"
                           zFract="0.80777913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09055"
                           xFract="0.0102441"
                           y3="5.78804"
                           yFract="0.65481243"
                           z3="8.14251"
                           zFract="0.98404541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60945"
                           xFract="0.18208027"
                           y3="7.38371"
                           yFract="0.83533374"
                           z3="1.14348"
                           zFract="0.1381928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23912"
                           xFract="0.02705212"
                           y3="6.2217"
                           yFract="0.70387325"
                           z3="2.87829"
                           zFract="0.3478495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68586"
                           xFract="0.19072468"
                           y3="7.68323"
                           yFract="0.86921903"
                           z3="4.41259"
                           zFract="0.53327401"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23403"
                           xFract="0.02647628"
                           y3="6.28946"
                           yFract="0.71153907"
                           z3="5.62652"
                           zFract="0.67998089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78003"
                           xFract="0.20137832"
                           y3="7.33293"
                           yFract="0.8295889"
                           z3="7.05199"
                           zFract="0.85225298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94635"
                           xFract="0.33332641"
                           y3="0.13408"
                           yFract="0.01516874"
                           z3="0.0240"
                           zFract="0.00290047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71822"
                           xFract="0.53378158"
                           y3="1.49119"
                           yFract="0.16870128"
                           z3="1.4015"
                           zFract="0.16937525"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8967"
                           xFract="0.32770941"
                           y3="0.04672"
                           yFract="0.00528553"
                           z3="2.79784"
                           zFract="0.33812689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52485"
                           xFract="0.51190525"
                           y3="1.46412"
                           yFract="0.1656388"
                           z3="4.14701"
                           zFract="0.50117791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03444"
                           xFract="0.34329221"
                           y3="0.26471"
                           yFract="0.02994717"
                           z3="5.81386"
                           zFract="0.70262146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51214"
                           xFract="0.51046734"
                           y3="1.75857"
                           yFract="0.19895051"
                           z3="7.26378"
                           zFract="0.8778484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.73996"
                           xFract="0.3099771"
                           y3="3.10618"
                           yFract="0.3514083"
                           z3="0.13089"
                           zFract="0.01581843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51552"
                           xFract="0.51084972"
                           y3="4.3640"
                           yFract="0.49370797"
                           z3="1.36791"
                           zFract="0.1653158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09462"
                           xFract="0.35010049"
                           y3="2.7797"
                           yFract="0.31447297"
                           z3="2.61741"
                           zFract="0.31632142"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37836"
                           xFract="0.49533254"
                           y3="4.18662"
                           yFract="0.47364062"
                           z3="3.95121"
                           zFract="0.47751493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72279"
                           xFract="0.30803463"
                           y3="2.86276"
                           yFract="0.32386971"
                           z3="5.43187"
                           zFract="0.65645688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.53986"
                           xFract="0.51360336"
                           y3="4.16593"
                           yFract="0.47129992"
                           z3="6.79281"
                           zFract="0.82093034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01063"
                           xFract="0.34059854"
                           y3="5.41141"
                           yFract="0.61220354"
                           z3="8.19539"
                           zFract="0.99043611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.1532"
                           xFract="0.46985975"
                           y3="7.42485"
                           yFract="0.83998799"
                           z3="1.2061"
                           zFract="0.1457606"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01368"
                           xFract="0.34094359"
                           y3="5.96706"
                           yFract="0.67506532"
                           z3="2.95814"
                           zFract="0.3574996"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19617"
                           xFract="0.47472103"
                           y3="7.49404"
                           yFract="0.84781559"
                           z3="4.32449"
                           zFract="0.52262687"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.12053"
                           xFract="0.35303174"
                           y3="5.59262"
                           yFract="0.63270418"
                           z3="5.30978"
                           zFract="0.64170196"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.19603"
                           xFract="0.47470519"
                           y3="7.27561"
                           yFract="0.82310418"
                           z3="6.8659"
                           zFract="0.82976347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77255"
                           xFract="0.65306002"
                           y3="8.63672"
                           yFract="0.97708925"
                           z3="8.05102"
                           zFract="0.97298858"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23219"
                           xFract="0.81819198"
                           y3="1.07329"
                           yFract="0.12142342"
                           z3="1.24614"
                           zFract="0.15059955"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79099"
                           xFract="0.65514617"
                           y3="8.68677"
                           yFract="0.9827515"
                           z3="2.84772"
                           zFract="0.34415503"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37016"
                           xFract="0.8338008"
                           y3="1.39286"
                           yFract="0.15757701"
                           z3="4.13819"
                           zFract="0.50011199"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69844"
                           xFract="0.64467581"
                           y3="8.72648"
                           yFract="0.98724397"
                           z3="5.67455"
                           zFract="0.68578545"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1203"
                           xFract="0.80553365"
                           y3="1.7199"
                           yFract="0.19457569"
                           z3="6.86691"
                           zFract="0.82988554"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.3516"
                           xFract="0.71856909"
                           y3="3.06644"
                           yFract="0.34691243"
                           z3="0.30888"
                           zFract="0.03732902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48873"
                           xFract="0.84721486"
                           y3="4.7049"
                           yFract="0.53227466"
                           z3="1.65252"
                           zFract="0.19971173"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13344"
                           xFract="0.69388822"
                           y3="2.98134"
                           yFract="0.3372849"
                           z3="2.83126"
                           zFract="0.3421658"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58579"
                           xFract="0.85819545"
                           y3="4.57479"
                           yFract="0.51755506"
                           z3="4.09828"
                           zFract="0.49528875"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05662"
                           xFract="0.68519742"
                           y3="3.16683"
                           yFract="0.35826975"
                           z3="5.41171"
                           zFract="0.65402049"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54241"
                           xFract="0.85328779"
                           y3="4.55218"
                           yFract="0.51499714"
                           z3="6.57544"
                           zFract="0.79466056"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89884"
                           xFract="0.66734746"
                           y3="5.50322"
                           yFract="0.62259018"
                           z3="8.00808"
                           zFract="0.96779916"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34073"
                           xFract="0.83047133"
                           y3="7.13925"
                           yFract="0.8076775"
                           z3="1.11237"
                           zFract="0.13443307"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64571"
                           xFract="0.63871036"
                           y3="6.04469"
                           yFract="0.68384776"
                           z3="2.80965"
                           zFract="0.33955417"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24781"
                           xFract="0.81995911"
                           y3="7.3173"
                           yFract="0.82782065"
                           z3="4.27982"
                           zFract="0.51722838"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.70215"
                           xFract="0.64509553"
                           y3="5.91093"
                           yFract="0.66871522"
                           z3="5.45484"
                           zFract="0.65923287"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.24763"
                           xFract="0.81993874"
                           y3="7.35781"
                           yFract="0.83240362"
                           z3="6.8536"
                           zFract="0.82827698"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s2;s19;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s28s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.576">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1734"
                           xFract="0.01961709"
                           y3="8.68811"
                           yFract="0.9829031"
                           z3="8.17972"
                           zFract="0.98854234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3597"
                           xFract="0.15382556"
                           y3="1.53562"
                           yFract="0.17372773"
                           z3="1.45737"
                           zFract="0.17612729"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79723"
                           xFract="0.99524806"
                           y3="8.6627"
                           yFract="0.98002842"
                           z3="2.81028"
                           zFract="0.3396303"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31459"
                           xFract="0.14872217"
                           y3="1.42453"
                           yFract="0.1611599"
                           z3="4.00974"
                           zFract="0.48458844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75679"
                           xFract="0.990673"
                           y3="8.8013"
                           yFract="0.99570851"
                           z3="5.70776"
                           zFract="0.68979897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22441"
                           xFract="0.13851993"
                           y3="1.62079"
                           yFract="0.18336318"
                           z3="7.06174"
                           zFract="0.85343129"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62505"
                           xFract="0.975769"
                           y3="3.0244"
                           yFract="0.34215636"
                           z3="0.0237"
                           zFract="0.00286421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44904"
                           xFract="0.16393277"
                           y3="4.51606"
                           yFract="0.51091082"
                           z3="1.57277"
                           zFract="0.19007371"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.70119"
                           xFract="0.98438287"
                           y3="2.87539"
                           yFract="0.32529857"
                           z3="2.52228"
                           zFract="0.30482469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47884"
                           xFract="0.1673041"
                           y3="4.44268"
                           yFract="0.50260919"
                           z3="4.16274"
                           zFract="0.50307893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76321"
                           xFract="0.99139931"
                           y3="2.92618"
                           yFract="0.33104454"
                           z3="5.26489"
                           zFract="0.63627688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27716"
                           xFract="0.14448764"
                           y3="4.33574"
                           yFract="0.49051086"
                           z3="6.69344"
                           zFract="0.80892119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08615"
                           xFract="0.00974632"
                           y3="5.78687"
                           yFract="0.65468007"
                           z3="8.1496"
                           zFract="0.98490226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5993"
                           xFract="0.18093198"
                           y3="7.37789"
                           yFract="0.83467531"
                           z3="1.13746"
                           zFract="0.13746526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24528"
                           xFract="0.02774901"
                           y3="6.22712"
                           yFract="0.70448642"
                           z3="2.87759"
                           zFract="0.34776491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69642"
                           xFract="0.19191936"
                           y3="7.6788"
                           yFract="0.86871786"
                           z3="4.41978"
                           zFract="0.53414294"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22808"
                           xFract="0.02580314"
                           y3="6.28639"
                           yFract="0.71119176"
                           z3="5.60662"
                           zFract="0.67757592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78649"
                           xFract="0.20210915"
                           y3="7.33387"
                           yFract="0.82969524"
                           z3="7.05707"
                           zFract="0.85286691"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94087"
                           xFract="0.33270645"
                           y3="0.13685"
                           yFract="0.01548211"
                           z3="0.03219"
                           zFract="0.00389025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.73934"
                           xFract="0.53617092"
                           y3="1.51456"
                           yFract="0.17134517"
                           z3="1.41355"
                           zFract="0.17083152"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90097"
                           xFract="0.32819248"
                           y3="0.03824"
                           yFract="0.00432617"
                           z3="2.79439"
                           zFract="0.33770995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50672"
                           xFract="0.50985416"
                           y3="1.47595"
                           yFract="0.16697715"
                           z3="4.14105"
                           zFract="0.50045763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01408"
                           xFract="0.34098884"
                           y3="0.25951"
                           yFract="0.02935888"
                           z3="5.82174"
                           zFract="0.70357378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50974"
                           xFract="0.51019582"
                           y3="1.7748"
                           yFract="0.20078664"
                           z3="7.25125"
                           zFract="0.87633411"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74146"
                           xFract="0.3101468"
                           y3="3.10003"
                           yFract="0.35071254"
                           z3="0.13002"
                           zFract="0.01571329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50408"
                           xFract="0.50955549"
                           y3="4.37768"
                           yFract="0.49525561"
                           z3="1.37475"
                           zFract="0.16614243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09515"
                           xFract="0.35016045"
                           y3="2.77369"
                           yFract="0.31379305"
                           z3="2.61399"
                           zFract="0.3159081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37715"
                           xFract="0.49519565"
                           y3="4.17801"
                           yFract="0.47266655"
                           z3="3.94953"
                           zFract="0.47731189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71471"
                           xFract="0.30712052"
                           y3="2.86889"
                           yFract="0.32456321"
                           z3="5.41915"
                           zFract="0.65491964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54756"
                           xFract="0.51447447"
                           y3="4.16661"
                           yFract="0.47137685"
                           z3="6.80066"
                           zFract="0.82187903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01451"
                           xFract="0.34103749"
                           y3="5.41128"
                           yFract="0.61218883"
                           z3="8.19248"
                           zFract="0.99008443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15046"
                           xFract="0.46954976"
                           y3="7.42734"
                           yFract="0.84026969"
                           z3="1.2086"
                           zFract="0.14606274"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02245"
                           xFract="0.34193576"
                           y3="5.9762"
                           yFract="0.67609935"
                           z3="2.96473"
                           zFract="0.35829602"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.19817"
                           xFract="0.47494729"
                           y3="7.48379"
                           yFract="0.84665599"
                           z3="4.33781"
                           zFract="0.52423663"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.11521"
                           xFract="0.35242988"
                           y3="5.58988"
                           yFract="0.6323942"
                           z3="5.31253"
                           zFract="0.64203431"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1886"
                           xFract="0.47386462"
                           y3="7.27681"
                           yFract="0.82323993"
                           z3="6.8602"
                           zFract="0.82907461"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78106"
                           xFract="0.65402277"
                           y3="8.65204"
                           yFract="0.97882243"
                           z3="8.03686"
                           zFract="0.97127731"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22215"
                           xFract="0.81705614"
                           y3="1.05782"
                           yFract="0.11967327"
                           z3="1.23264"
                           zFract="0.14896804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7940"
                           xFract="0.6554867"
                           y3="8.69163"
                           yFract="0.98330132"
                           z3="2.86907"
                           zFract="0.34673524"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36197"
                           xFract="0.83287425"
                           y3="1.37943"
                           yFract="0.15605765"
                           z3="4.14265"
                           zFract="0.50065099"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69885"
                           xFract="0.64472219"
                           y3="8.72606"
                           yFract="0.98719646"
                           z3="5.66242"
                           zFract="0.6843195"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12918"
                           xFract="0.80653826"
                           y3="1.72482"
                           yFract="0.1951323"
                           z3="6.86782"
                           zFract="0.82999551"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.34187"
                           xFract="0.71746832"
                           y3="3.06358"
                           yFract="0.34658888"
                           z3="0.30031"
                           zFract="0.03629331"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48399"
                           xFract="0.84667862"
                           y3="4.7131"
                           yFract="0.53320234"
                           z3="1.65989"
                           zFract="0.20060241"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12839"
                           xFract="0.6933169"
                           y3="2.97636"
                           yFract="0.3367215"
                           z3="2.83611"
                           zFract="0.34275193"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58123"
                           xFract="0.85767957"
                           y3="4.56801"
                           yFract="0.51678802"
                           z3="4.08592"
                           zFract="0.49379501"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05628"
                           xFract="0.68515896"
                           y3="3.18232"
                           yFract="0.36002217"
                           z3="5.40949"
                           zFract="0.6537522"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53823"
                           xFract="0.8528149"
                           y3="4.56289"
                           yFract="0.51620879"
                           z3="6.57351"
                           zFract="0.79442731"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90184"
                           xFract="0.66768685"
                           y3="5.50294"
                           yFract="0.62255851"
                           z3="8.01156"
                           zFract="0.96821973"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34032"
                           xFract="0.83042495"
                           y3="7.14372"
                           yFract="0.8081832"
                           z3="1.12762"
                           zFract="0.13627607"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64946"
                           xFract="0.6391346"
                           y3="6.03613"
                           yFract="0.68287935"
                           z3="2.81102"
                           zFract="0.33971973"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25071"
                           xFract="0.82028719"
                           y3="7.31314"
                           yFract="0.82735002"
                           z3="4.26658"
                           zFract="0.51562828"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.72088"
                           xFract="0.64721449"
                           y3="5.91246"
                           yFract="0.66888831"
                           z3="5.45985"
                           zFract="0.65983835"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25491"
                           xFract="0.82076234"
                           y3="7.33714"
                           yFract="0.83006519"
                           z3="6.86301"
                           zFract="0.82941421"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s2;s19;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s28s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.577">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.17224"
                           xFract="0.01948585"
                           y3="8.70063"
                           yFract="0.98431951"
                           z3="8.17395"
                           zFract="0.98784502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3534"
                           xFract="0.15311282"
                           y3="1.53441"
                           yFract="0.17359084"
                           z3="1.46551"
                           zFract="0.17711104"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79564"
                           xFract="0.99506818"
                           y3="8.64176"
                           yFract="0.97765943"
                           z3="2.81716"
                           zFract="0.34046177"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32622"
                           xFract="0.1500379"
                           y3="1.43667"
                           yFract="0.16253332"
                           z3="3.99349"
                           zFract="0.48262458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74685"
                           xFract="0.98954847"
                           y3="8.79363"
                           yFract="0.99484079"
                           z3="5.70835"
                           zFract="0.68987028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2264"
                           xFract="0.13874506"
                           y3="1.62853"
                           yFract="0.18423883"
                           z3="7.06226"
                           zFract="0.85349414"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62965"
                           xFract="0.9762894"
                           y3="3.01811"
                           yFract="0.34144476"
                           z3="0.03256"
                           zFract="0.00393497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45292"
                           xFract="0.16437172"
                           y3="4.50985"
                           yFract="0.51020827"
                           z3="1.57217"
                           zFract="0.1900012"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69487"
                           xFract="0.98366787"
                           y3="2.8632"
                           yFract="0.32391949"
                           z3="2.51556"
                           zFract="0.30401256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49702"
                           xFract="0.16936084"
                           y3="4.44459"
                           yFract="0.50282527"
                           z3="4.15028"
                           zFract="0.5015731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77841"
                           xFract="0.99311892"
                           y3="2.9281"
                           yFract="0.33126175"
                           z3="5.26469"
                           zFract="0.63625271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2676"
                           xFract="0.1434061"
                           y3="4.33389"
                           yFract="0.49030156"
                           z3="6.70321"
                           zFract="0.81010193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08178"
                           xFract="0.00925193"
                           y3="5.78623"
                           yFract="0.65460766"
                           z3="8.1572"
                           zFract="0.98582074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58954"
                           xFract="0.17982781"
                           y3="7.37076"
                           yFract="0.83386868"
                           z3="1.13368"
                           zFract="0.13700844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25123"
                           xFract="0.02842215"
                           y3="6.23236"
                           yFract="0.70507924"
                           z3="2.87708"
                           zFract="0.34770327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70669"
                           xFract="0.19308122"
                           y3="7.67379"
                           yFract="0.86815107"
                           z3="4.42653"
                           zFract="0.5349587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22161"
                           xFract="0.02507118"
                           y3="6.28208"
                           yFract="0.71070416"
                           z3="5.58615"
                           zFract="0.67510206"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79272"
                           xFract="0.20281397"
                           y3="7.33403"
                           yFract="0.82971335"
                           z3="7.06075"
                           zFract="0.85331165"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9356"
                           xFract="0.33211024"
                           y3="0.1418"
                           yFract="0.01604211"
                           z3="0.04027"
                           zFract="0.00486674"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.75965"
                           xFract="0.53846864"
                           y3="1.53736"
                           yFract="0.17392458"
                           z3="1.42533"
                           zFract="0.17225517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90583"
                           xFract="0.32874231"
                           y3="0.03038"
                           yFract="0.00343695"
                           z3="2.78988"
                           zFract="0.3371649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48872"
                           xFract="0.50781779"
                           y3="1.48808"
                           yFract="0.16834944"
                           z3="4.13565"
                           zFract="0.49980502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99378"
                           xFract="0.33869226"
                           y3="0.2557"
                           yFract="0.02892785"
                           z3="5.82914"
                           zFract="0.70446809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5075"
                           xFract="0.50994241"
                           y3="1.79083"
                           yFract="0.20260015"
                           z3="7.23766"
                           zFract="0.87469172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74329"
                           xFract="0.31035383"
                           y3="3.09252"
                           yFract="0.34986292"
                           z3="0.12856"
                           zFract="0.01553684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49302"
                           xFract="0.50830426"
                           y3="4.39085"
                           yFract="0.49674556"
                           z3="1.38231"
                           zFract="0.16705608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09431"
                           xFract="0.35006542"
                           y3="2.76772"
                           yFract="0.31311765"
                           z3="2.61096"
                           zFract="0.31554192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37651"
                           xFract="0.49512325"
                           y3="4.16964"
                           yFract="0.47171963"
                           z3="3.94842"
                           zFract="0.47717775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70796"
                           xFract="0.30635688"
                           y3="2.87428"
                           yFract="0.32517299"
                           z3="5.40703"
                           zFract="0.6534549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55349"
                           xFract="0.51514535"
                           y3="4.16678"
                           yFract="0.47139608"
                           z3="6.80843"
                           zFract="0.82281806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01777"
                           xFract="0.3414063"
                           y3="5.4134"
                           yFract="0.61242867"
                           z3="8.18909"
                           zFract="0.98967474"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14903"
                           xFract="0.46938798"
                           y3="7.42847"
                           yFract="0.84039753"
                           z3="1.21169"
                           zFract="0.14643617"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03044"
                           xFract="0.34283968"
                           y3="5.98532"
                           yFract="0.67713111"
                           z3="2.96939"
                           zFract="0.3588592"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20061"
                           xFract="0.47522333"
                           y3="7.47411"
                           yFract="0.84556087"
                           z3="4.3505"
                           zFract="0.52577025"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.10937"
                           xFract="0.35176919"
                           y3="5.58783"
                           yFract="0.63216228"
                           z3="5.31768"
                           zFract="0.6426567"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.18162"
                           xFract="0.47307496"
                           y3="7.27689"
                           yFract="0.82324898"
                           z3="6.85527"
                           zFract="0.82847881"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78903"
                           xFract="0.65492443"
                           y3="8.6679"
                           yFract="0.9806167"
                           z3="8.02435"
                           zFract="0.96976544"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21326"
                           xFract="0.8160504"
                           y3="1.04247"
                           yFract="0.1179367"
                           z3="1.2198"
                           zFract="0.14741629"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79722"
                           xFract="0.65585099"
                           y3="8.69583"
                           yFract="0.98377648"
                           z3="2.88973"
                           zFract="0.34923206"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35342"
                           xFract="0.83190697"
                           y3="1.36515"
                           yFract="0.15444212"
                           z3="4.14717"
                           zFract="0.50119725"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.69995"
                           xFract="0.64484664"
                           y3="8.7271"
                           yFract="0.98731411"
                           z3="5.64955"
                           zFract="0.68276413"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13902"
                           xFract="0.80765148"
                           y3="1.72766"
                           yFract="0.1954536"
                           z3="6.86825"
                           zFract="0.83004748"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.33013"
                           xFract="0.71614015"
                           y3="3.06181"
                           yFract="0.34638863"
                           z3="0.29169"
                           zFract="0.03525156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47913"
                           xFract="0.8461288"
                           y3="4.72199"
                           yFract="0.53420808"
                           z3="1.66649"
                           zFract="0.20140004"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12335"
                           xFract="0.69274672"
                           y3="2.97129"
                           yFract="0.33614793"
                           z3="2.84048"
                           zFract="0.34328006"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57645"
                           xFract="0.8571388"
                           y3="4.56272"
                           yFract="0.51618955"
                           z3="4.07335"
                           zFract="0.49227589"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0556"
                           xFract="0.68508203"
                           y3="3.19653"
                           yFract="0.36162977"
                           z3="5.40592"
                           zFract="0.65332075"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53439"
                           xFract="0.85238047"
                           y3="4.57366"
                           yFract="0.51742722"
                           z3="6.57226"
                           zFract="0.79427625"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90526"
                           xFract="0.66807376"
                           y3="5.50478"
                           yFract="0.62276667"
                           z3="8.01643"
                           zFract="0.96880828"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33951"
                           xFract="0.83033331"
                           y3="7.1490"
                           yFract="0.80878054"
                           z3="1.14367"
                           zFract="0.13821576"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65354"
                           xFract="0.63959618"
                           y3="6.02777"
                           yFract="0.68193356"
                           z3="2.81226"
                           zFract="0.33986959"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25407"
                           xFract="0.82066731"
                           y3="7.30928"
                           yFract="0.82691333"
                           z3="4.25303"
                           zFract="0.51399073"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.73949"
                           xFract="0.64931988"
                           y3="5.91325"
                           yFract="0.66897769"
                           z3="5.46465"
                           zFract="0.66041844"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26279"
                           xFract="0.82165382"
                           y3="7.31537"
                           yFract="0.8276023"
                           z3="6.87256"
                           zFract="0.83056835"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s16;s1s13s16s17;s2;s19;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s26s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s3s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s28s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.578">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16928"
                           xFract="0.01915098"
                           y3="8.71346"
                           yFract="0.98577099"
                           z3="8.16863"
                           zFract="0.98720209"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34748"
                           xFract="0.15244308"
                           y3="1.53189"
                           yFract="0.17330575"
                           z3="1.47245"
                           zFract="0.17794976"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79398"
                           xFract="0.99488038"
                           y3="8.62117"
                           yFract="0.97533004"
                           z3="2.82329"
                           zFract="0.3412026"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3380"
                           xFract="0.15137059"
                           y3="1.44851"
                           yFract="0.16387281"
                           z3="3.9778"
                           zFract="0.4807284"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73727"
                           xFract="0.98846467"
                           y3="8.78681"
                           yFract="0.99406923"
                           z3="5.70835"
                           zFract="0.68987028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22925"
                           xFract="0.13906749"
                           y3="1.6364"
                           yFract="0.18512917"
                           z3="7.06181"
                           zFract="0.85343975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.63532"
                           xFract="0.97693086"
                           y3="3.01258"
                           yFract="0.34081914"
                           z3="0.04187"
                           zFract="0.00506011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45645"
                           xFract="0.16477107"
                           y3="4.50369"
                           yFract="0.50951137"
                           z3="1.57176"
                           zFract="0.18995165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.68782"
                           xFract="0.98287029"
                           y3="2.85121"
                           yFract="0.32256304"
                           z3="2.51046"
                           zFract="0.30339621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51372"
                           xFract="0.17125014"
                           y3="4.44618"
                           yFract="0.50300515"
                           z3="4.13642"
                           zFract="0.49989808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79368"
                           xFract="0.99484644"
                           y3="2.9292"
                           yFract="0.3313862"
                           z3="5.26519"
                           zFract="0.63631313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25882"
                           xFract="0.1424128"
                           y3="4.33196"
                           yFract="0.49008322"
                           z3="6.71324"
                           zFract="0.81131408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07744"
                           xFract="0.00876094"
                           y3="5.78612"
                           yFract="0.65459522"
                           z3="8.16528"
                           zFract="0.98679723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5802"
                           xFract="0.17877116"
                           y3="7.36239"
                           yFract="0.83292177"
                           z3="1.1321"
                           zFract="0.13681749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25699"
                           xFract="0.02907379"
                           y3="6.23724"
                           yFract="0.70563132"
                           z3="2.87678"
                           zFract="0.34766702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7166"
                           xFract="0.19420236"
                           y3="7.66827"
                           yFract="0.86752658"
                           z3="4.4328"
                           zFract="0.53571644"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21478"
                           xFract="0.02429849"
                           y3="6.27652"
                           yFract="0.71007514"
                           z3="5.56529"
                           zFract="0.67258107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79848"
                           xFract="0.20346561"
                           y3="7.33331"
                           yFract="0.82963189"
                           z3="7.0630"
                           zFract="0.85358357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93061"
                           xFract="0.33154572"
                           y3="0.14893"
                           yFract="0.01684875"
                           z3="0.04823"
                           zFract="0.00582873"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7790"
                           xFract="0.54065774"
                           y3="1.55935"
                           yFract="0.17641236"
                           z3="1.43668"
                           zFract="0.17362685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91125"
                           xFract="0.32935548"
                           y3="0.02313"
                           yFract="0.00261674"
                           z3="2.78438"
                           zFract="0.33650021"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47091"
                           xFract="0.50580291"
                           y3="1.50039"
                           yFract="0.16974209"
                           z3="4.13093"
                           zFract="0.4992346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97369"
                           xFract="0.33641944"
                           y3="0.25339"
                           yFract="0.02866651"
                           z3="5.83605"
                           zFract="0.70530318"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5054"
                           xFract="0.50970483"
                           y3="1.80644"
                           yFract="0.20436614"
                           z3="7.22309"
                           zFract="0.8729309"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74545"
                           xFract="0.3105982"
                           y3="3.08376"
                           yFract="0.34887188"
                           z3="0.12652"
                           zFract="0.0152903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4824"
                           xFract="0.50710279"
                           y3="4.40345"
                           yFract="0.49817102"
                           z3="1.39055"
                           zFract="0.16805191"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09207"
                           xFract="0.34981201"
                           y3="2.76186"
                           yFract="0.31245469"
                           z3="2.60824"
                           zFract="0.3152132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37634"
                           xFract="0.49510402"
                           y3="4.16166"
                           yFract="0.47081684"
                           z3="3.94791"
                           zFract="0.47711611"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70256"
                           xFract="0.30574597"
                           y3="2.8789"
                           yFract="0.32569566"
                           z3="5.39567"
                           zFract="0.65208201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55764"
                           xFract="0.51561484"
                           y3="4.16655"
                           yFract="0.47137006"
                           z3="6.81608"
                           zFract="0.82374259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02036"
                           xFract="0.34169931"
                           y3="5.41771"
                           yFract="0.61291627"
                           z3="8.1852"
                           zFract="0.98920462"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.14898"
                           xFract="0.46938233"
                           y3="7.42828"
                           yFract="0.84037603"
                           z3="1.21527"
                           zFract="0.14686882"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03762"
                           xFract="0.34365197"
                           y3="5.99436"
                           yFract="0.67815382"
                           z3="2.97208"
                           zFract="0.35918429"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20351"
                           xFract="0.47555142"
                           y3="7.46505"
                           yFract="0.8445359"
                           z3="4.36252"
                           zFract="0.52722291"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.1031"
                           xFract="0.35105985"
                           y3="5.5864"
                           yFract="0.6320005"
                           z3="5.32526"
                           zFract="0.64357276"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.17527"
                           xFract="0.47235657"
                           y3="7.27595"
                           yFract="0.82314264"
                           z3="6.85115"
                           zFract="0.82798089"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79633"
                           xFract="0.6557503"
                           y3="8.68412"
                           yFract="0.9824517"
                           z3="8.01337"
                           zFract="0.96843848"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20561"
                           xFract="0.81518494"
                           y3="1.02736"
                           yFract="0.11622727"
                           z3="1.20773"
                           zFract="0.14595759"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80051"
                           xFract="0.65622319"
                           y3="8.69942"
                           yFract="0.98418262"
                           z3="2.9096"
                           zFract="0.35163341"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34465"
                           xFract="0.83091481"
                           y3="1.35023"
                           yFract="0.1527542"
                           z3="4.15181"
                           zFract="0.50175801"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7018"
                           xFract="0.64505593"
                           y3="8.72954"
                           yFract="0.98759016"
                           z3="5.63609"
                           zFract="0.68113745"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14976"
                           xFract="0.80886652"
                           y3="1.7285"
                           yFract="0.19554863"
                           z3="6.86808"
                           zFract="0.83002693"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.31662"
                           xFract="0.71461174"
                           y3="3.06124"
                           yFract="0.34632415"
                           z3="0.28309"
                           zFract="0.03421223"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47418"
                           xFract="0.84556879"
                           y3="4.73138"
                           yFract="0.53527039"
                           z3="1.67224"
                           zFract="0.20209494"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11847"
                           xFract="0.69219463"
                           y3="2.96619"
                           yFract="0.33557095"
                           z3="2.84435"
                           zFract="0.34374776"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57155"
                           xFract="0.85658445"
                           y3="4.55887"
                           yFract="0.515754"
                           z3="4.0607"
                           zFract="0.4907471"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05467"
                           xFract="0.68497681"
                           y3="3.20932"
                           yFract="0.36307673"
                           z3="5.40109"
                           zFract="0.65273703"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53101"
                           xFract="0.85199808"
                           y3="4.58435"
                           yFract="0.5186366"
                           z3="6.57166"
                           zFract="0.79420374"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90903"
                           xFract="0.66850027"
                           y3="5.50871"
                           yFract="0.62321128"
                           z3="8.02276"
                           zFract="0.96957328"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33831"
                           xFract="0.83019755"
                           y3="7.15511"
                           yFract="0.80947177"
                           z3="1.16043"
                           zFract="0.14024125"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65788"
                           xFract="0.64008717"
                           y3="6.01968"
                           yFract="0.68101833"
                           z3="2.81342"
                           zFract="0.34000978"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.25786"
                           xFract="0.82109608"
                           y3="7.30568"
                           yFract="0.82650605"
                           z3="4.2393"
                           zFract="0.51233142"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.75783"
                           xFract="0.65139472"
                           y3="5.91329"
                           yFract="0.66898221"
                           z3="5.46921"
                           zFract="0.66096953"/>
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                           id="a54"
                           x3="7.27114"
                           xFract="0.82259848"
                           y3="7.29272"
                           yFract="0.82503986"
                           z3="6.88222"
                           zFract="0.83173579"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s15s16;s1s13s16s17;s2;;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s22s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s26s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s9s20;s32s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s3s44;s26s28s32s33s34s39s44s50;s3s5s39s41s51;s30s34s35s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.579">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.16462"
                           xFract="0.01862379"
                           y3="8.72647"
                           yFract="0.98724284"
                           z3="8.16379"
                           zFract="0.98661716"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34201"
                           xFract="0.15182425"
                           y3="1.52798"
                           yFract="0.1728634"
                           z3="1.47809"
                           zFract="0.17863137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79232"
                           xFract="0.99469258"
                           y3="8.60121"
                           yFract="0.97307193"
                           z3="2.8287"
                           zFract="0.34185641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34982"
                           xFract="0.15270781"
                           y3="1.4599"
                           yFract="0.16516138"
                           z3="3.96273"
                           zFract="0.47890715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7281"
                           xFract="0.98742725"
                           y3="8.78084"
                           yFract="0.99339383"
                           z3="5.70777"
                           zFract="0.68980018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23292"
                           xFract="0.13948268"
                           y3="1.64434"
                           yFract="0.18602744"
                           z3="7.06036"
                           zFract="0.85326452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64187"
                           xFract="0.97767188"
                           y3="3.00787"
                           yFract="0.34028629"
                           z3="0.05159"
                           zFract="0.0062348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45962"
                           xFract="0.1651297"
                           y3="4.4976"
                           yFract="0.5088224"
                           z3="1.5715"
                           zFract="0.18992023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67992"
                           xFract="0.98197655"
                           y3="2.83952"
                           yFract="0.32124052"
                           z3="2.50704"
                           zFract="0.30298289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52884"
                           xFract="0.1729607"
                           y3="4.44744"
                           yFract="0.5031477"
                           z3="4.12117"
                           zFract="0.49805507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80883"
                           xFract="0.99656039"
                           y3="2.9295"
                           yFract="0.33142014"
                           z3="5.26628"
                           zFract="0.63644486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25086"
                           xFract="0.14151227"
                           y3="4.32999"
                           yFract="0.48986035"
                           z3="6.72346"
                           zFract="0.8125492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07314"
                           xFract="0.00827447"
                           y3="5.78653"
                           yFract="0.6546416"
                           z3="8.17383"
                           zFract="0.98783052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57135"
                           xFract="0.17776994"
                           y3="7.35293"
                           yFract="0.83185154"
                           z3="1.13265"
                           zFract="0.13688396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2626"
                           xFract="0.02970846"
                           y3="6.24158"
                           yFract="0.70612231"
                           z3="2.87668"
                           zFract="0.34765493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72609"
                           xFract="0.19527598"
                           y3="7.66227"
                           yFract="0.86684779"
                           z3="4.43854"
                           zFract="0.53641014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2077"
                           xFract="0.02349751"
                           y3="6.2697"
                           yFract="0.70930358"
                           z3="5.54416"
                           zFract="0.67002745"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80358"
                           xFract="0.20404258"
                           y3="7.33166"
                           yFract="0.82944522"
                           z3="7.06381"
                           zFract="0.85368146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92596"
                           xFract="0.33101965"
                           y3="0.15816"
                           yFract="0.01789295"
                           z3="0.05608"
                           zFract="0.00677743"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.79723"
                           xFract="0.54272014"
                           y3="1.58034"
                           yFract="0.178787"
                           z3="1.44746"
                           zFract="0.17492964"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91719"
                           xFract="0.33002748"
                           y3="0.01646"
                           yFract="0.00186215"
                           z3="2.77794"
                           zFract="0.33572192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45336"
                           xFract="0.50381744"
                           y3="1.51275"
                           yFract="0.1711404"
                           z3="4.12699"
                           zFract="0.49875844"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95394"
                           xFract="0.33418509"
                           y3="0.25265"
                           yFract="0.0285828"
                           z3="5.84243"
                           zFract="0.70607422"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50343"
                           xFract="0.50948196"
                           y3="1.82143"
                           yFract="0.20606198"
                           z3="7.20763"
                           zFract="0.87106251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.74796"
                           xFract="0.31088216"
                           y3="3.07388"
                           yFract="0.34775413"
                           z3="0.12397"
                           zFract="0.01498213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47224"
                           xFract="0.50595337"
                           y3="4.41543"
                           yFract="0.49952634"
                           z3="1.39942"
                           zFract="0.16912387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0884"
                           xFract="0.34939681"
                           y3="2.75619"
                           yFract="0.31181324"
                           z3="2.60577"
                           zFract="0.31491469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37652"
                           xFract="0.49512438"
                           y3="4.15421"
                           yFract="0.46997401"
                           z3="3.94801"
                           zFract="0.4771282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.6985"
                           xFract="0.30528665"
                           y3="2.88277"
                           yFract="0.32613348"
                           z3="5.3852"
                           zFract="0.65081668"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5600"
                           xFract="0.51588184"
                           y3="4.16602"
                           yFract="0.4713101"
                           z3="6.82357"
                           zFract="0.82464777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02223"
                           xFract="0.34191087"
                           y3="5.42409"
                           yFract="0.61363805"
                           z3="8.18083"
                           zFract="0.98867649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15035"
                           xFract="0.46953732"
                           y3="7.4268"
                           yFract="0.8402086"
                           z3="1.21922"
                           zFract="0.14734619"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04398"
                           xFract="0.34437149"
                           y3="6.00329"
                           yFract="0.67916409"
                           z3="2.97281"
                           zFract="0.35927251"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.20686"
                           xFract="0.47593041"
                           y3="7.45666"
                           yFract="0.84358672"
                           z3="4.37382"
                           zFract="0.52858854"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0965"
                           xFract="0.35031318"
                           y3="5.58553"
                           yFract="0.63190208"
                           z3="5.33523"
                           zFract="0.64477767"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16971"
                           xFract="0.47172755"
                           y3="7.27408"
                           yFract="0.82293108"
                           z3="6.84792"
                           zFract="0.82759054"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80284"
                           xFract="0.65648679"
                           y3="8.70051"
                           yFract="0.98430594"
                           z3="8.00373"
                           zFract="0.96727345"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1993"
                           xFract="0.81447107"
                           y3="1.01261"
                           yFract="0.11455858"
                           z3="1.19656"
                           zFract="0.14460767"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80375"
                           xFract="0.65658974"
                           y3="8.70242"
                           yFract="0.98452202"
                           z3="2.92855"
                           zFract="0.35392357"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33578"
                           xFract="0.82991133"
                           y3="1.33487"
                           yFract="0.15101649"
                           z3="4.15663"
                           zFract="0.50234052"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70446"
                           xFract="0.64535686"
                           y3="8.7333"
                           yFract="0.98801553"
                           z3="5.62219"
                           zFract="0.6794576"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16134"
                           xFract="0.81017658"
                           y3="1.72745"
                           yFract="0.19542984"
                           z3="6.86724"
                           zFract="0.82992542"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.30157"
                           xFract="0.7129091"
                           y3="3.06191"
                           yFract="0.34639995"
                           z3="0.27453"
                           zFract="0.03317773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46918"
                           xFract="0.84500313"
                           y3="4.74111"
                           yFract="0.53637117"
                           z3="1.67704"
                           zFract="0.20267504"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11389"
                           xFract="0.69167649"
                           y3="2.96113"
                           yFract="0.3349985"
                           z3="2.84775"
                           zFract="0.34415866"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56666"
                           xFract="0.85603124"
                           y3="4.55639"
                           yFract="0.51547343"
                           z3="4.04814"
                           zFract="0.48922919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05358"
                           xFract="0.6848535"
                           y3="3.22054"
                           yFract="0.36434607"
                           z3="5.39509"
                           zFract="0.65201192"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52818"
                           xFract="0.85167792"
                           y3="4.59481"
                           yFract="0.51981996"
                           z3="6.57171"
                           zFract="0.79420978"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91309"
                           xFract="0.66895959"
                           y3="5.51471"
                           yFract="0.62389007"
                           z3="8.03057"
                           zFract="0.97051714"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33671"
                           xFract="0.83001654"
                           y3="7.16207"
                           yFract="0.81025917"
                           z3="1.17781"
                           zFract="0.14234168"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66243"
                           xFract="0.64060193"
                           y3="6.01191"
                           yFract="0.68013929"
                           z3="2.81453"
                           zFract="0.34014393"/>
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                           id="a52"
                           x3="7.26202"
                           xFract="0.82156671"
                           y3="7.30231"
                           yFract="0.8261248"
                           z3="4.22547"
                           zFract="0.51066002"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.77572"
                           xFract="0.65341865"
                           y3="5.9126"
                           yFract="0.66890415"
                           z3="5.47351"
                           zFract="0.6614892"/>
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                           id="a54"
                           x3="7.27987"
                           xFract="0.82358612"
                           y3="7.26942"
                           yFract="0.82240389"
                           z3="6.89198"
                           zFract="0.83291532"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s13s15s16;s1s13s16s17;s2;;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s22s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s26s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s20;s34;s9s11;s34s36s37;s11s24;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s3s44;s26s28s32s33s34s44s50;s3s5s39s41s51;s30s34s36s46s48s49s51s52;s5s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.580">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15839"
                           xFract="0.01791897"
                           y3="8.73953"
                           yFract="0.98872035"
                           z3="8.15942"
                           zFract="0.98608903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33704"
                           xFract="0.15126198"
                           y3="1.52263"
                           yFract="0.17225815"
                           z3="1.48237"
                           zFract="0.17914862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79075"
                           xFract="0.99451497"
                           y3="8.58215"
                           yFract="0.97091563"
                           z3="2.83339"
                           zFract="0.34242321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36161"
                           xFract="0.15404164"
                           y3="1.4707"
                           yFract="0.16638321"
                           z3="3.9483"
                           zFract="0.47716324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71941"
                           xFract="0.98644413"
                           y3="8.77571"
                           yFract="0.99281346"
                           z3="5.70661"
                           zFract="0.68965999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23739"
                           xFract="0.13998838"
                           y3="1.65231"
                           yFract="0.1869291"
                           z3="7.05789"
                           zFract="0.85296601"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64907"
                           xFract="0.97848643"
                           y3="3.0040"
                           yFract="0.33984847"
                           z3="0.06171"
                           zFract="0.00745783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46244"
                           xFract="0.16544873"
                           y3="4.4916"
                           yFract="0.50814361"
                           z3="1.57137"
                           zFract="0.18990452"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.67105"
                           xFract="0.98097307"
                           y3="2.82824"
                           yFract="0.3199644"
                           z3="2.50533"
                           zFract="0.30277623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54228"
                           xFract="0.17448119"
                           y3="4.44836"
                           yFract="0.50325178"
                           z3="4.10459"
                           zFract="0.49605133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82368"
                           xFract="0.9982404"
                           y3="2.92908"
                           yFract="0.33137262"
                           z3="5.26783"
                           zFract="0.63663219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24379"
                           xFract="0.14071243"
                           y3="4.32805"
                           yFract="0.48964087"
                           z3="6.73382"
                           zFract="0.81380123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06888"
                           xFract="0.00779253"
                           y3="5.78744"
                           yFract="0.65474455"
                           z3="8.1828"
                           zFract="0.98891457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56303"
                           xFract="0.17682868"
                           y3="7.34252"
                           yFract="0.83067384"
                           z3="1.13517"
                           zFract="0.13718851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26808"
                           xFract="0.03032842"
                           y3="6.24519"
                           yFract="0.70653072"
                           z3="2.87679"
                           zFract="0.34766822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73511"
                           xFract="0.19629643"
                           y3="7.65583"
                           yFract="0.86611922"
                           z3="4.4437"
                           zFract="0.53703374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20052"
                           xFract="0.02268522"
                           y3="6.26164"
                           yFract="0.70839174"
                           z3="5.5229"
                           zFract="0.66745812"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8078"
                           xFract="0.20452"
                           y3="7.32907"
                           yFract="0.82915221"
                           z3="7.06323"
                           zFract="0.85361136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92169"
                           xFract="0.33053658"
                           y3="0.16939"
                           yFract="0.01916343"
                           z3="0.06385"
                           zFract="0.00771645"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.81418"
                           xFract="0.54463772"
                           y3="1.60014"
                           yFract="0.18102701"
                           z3="1.45754"
                           zFract="0.17614784"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92361"
                           xFract="0.33075379"
                           y3="0.01034"
                           yFract="0.00116978"
                           z3="2.77063"
                           zFract="0.33483849"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43617"
                           xFract="0.5018727"
                           y3="1.52501"
                           yFract="0.1725274"
                           z3="4.12391"
                           zFract="0.49838621"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93466"
                           xFract="0.3320039"
                           y3="0.25354"
                           yFract="0.02868348"
                           z3="5.84828"
                           zFract="0.70678121"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5016"
                           xFract="0.50927493"
                           y3="1.8356"
                           yFract="0.20766507"
                           z3="7.19133"
                           zFract="0.86909261"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75082"
                           xFract="0.31120572"
                           y3="3.06304"
                           yFract="0.34652778"
                           z3="0.12097"
                           zFract="0.01461957"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46255"
                           xFract="0.50485712"
                           y3="4.42674"
                           yFract="0.50080587"
                           z3="1.40887"
                           zFract="0.17026593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08331"
                           xFract="0.34882097"
                           y3="2.75079"
                           yFract="0.31120232"
                           z3="2.60346"
                           zFract="0.31463552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37693"
                           xFract="0.49517076"
                           y3="4.14745"
                           yFract="0.46920924"
                           z3="3.94874"
                           zFract="0.47721642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69579"
                           xFract="0.30498006"
                           y3="2.88591"
                           yFract="0.32648872"
                           z3="5.37574"
                           zFract="0.64967341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.56063"
                           xFract="0.51595311"
                           y3="4.16536"
                           yFract="0.47123543"
                           z3="6.83088"
                           zFract="0.82553121"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02334"
                           xFract="0.34203644"
                           y3="5.4324"
                           yFract="0.61457818"
                           z3="8.1760"
                           zFract="0.98809277"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15315"
                           xFract="0.46985409"
                           y3="7.42411"
                           yFract="0.83990427"
                           z3="1.22344"
                           zFract="0.14785619"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04952"
                           xFract="0.34499824"
                           y3="6.01205"
                           yFract="0.68015513"
                           z3="2.97162"
                           zFract="0.3591287"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.21065"
                           xFract="0.47635918"
                           y3="7.44895"
                           yFract="0.84271447"
                           z3="4.38438"
                           zFract="0.52986475"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08963"
                           xFract="0.34953596"
                           y3="5.58515"
                           yFract="0.63185909"
                           z3="5.34753"
                           zFract="0.64626416"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1651"
                           xFract="0.47120602"
                           y3="7.27142"
                           yFract="0.82263015"
                           z3="6.8456"
                           zFract="0.82731016"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80845"
                           xFract="0.65712146"
                           y3="8.7169"
                           yFract="0.98616017"
                           z3="7.99525"
                           zFract="0.96624862"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19438"
                           xFract="0.81391446"
                           y3="0.99834"
                           yFract="0.11294418"
                           z3="1.18642"
                           zFract="0.14338222"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8068"
                           xFract="0.65693479"
                           y3="8.70487"
                           yFract="0.98479919"
                           z3="2.94649"
                           zFract="0.35609167"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32693"
                           xFract="0.82891011"
                           y3="1.31925"
                           yFract="0.14924937"
                           z3="4.16166"
                           zFract="0.50294841"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.70795"
                           xFract="0.64575169"
                           y3="8.73831"
                           yFract="0.98858232"
                           z3="5.60803"
                           zFract="0.67774632"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17372"
                           xFract="0.81157716"
                           y3="1.72464"
                           yFract="0.19511194"
                           z3="6.86567"
                           zFract="0.82973568"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.28527"
                           xFract="0.71106505"
                           y3="3.06386"
                           yFract="0.34662055"
                           z3="0.26601"
                           zFract="0.03214806"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46415"
                           xFract="0.84443408"
                           y3="4.75099"
                           yFract="0.53748891"
                           z3="1.6808"
                           zFract="0.20312944"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10978"
                           xFract="0.69121152"
                           y3="2.95619"
                           yFract="0.33443963"
                           z3="2.8507"
                           zFract="0.34451517"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56188"
                           xFract="0.85549047"
                           y3="4.5552"
                           yFract="0.5153388"
                           z3="4.0358"
                           zFract="0.48773787"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05243"
                           xFract="0.6847234"
                           y3="3.23012"
                           yFract="0.36542988"
                           z3="5.38804"
                           zFract="0.6511599"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52601"
                           xFract="0.85143242"
                           y3="4.60488"
                           yFract="0.5209592"
                           z3="6.57238"
                           zFract="0.79429075"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91735"
                           xFract="0.66944153"
                           y3="5.52269"
                           yFract="0.62479286"
                           z3="8.03987"
                           zFract="0.97164108"/>
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                           id="a50"
                           x3="7.33469"
                           xFract="0.82978801"
                           y3="7.16988"
                           yFract="0.81114273"
                           z3="1.19571"
                           zFract="0.14450494"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66711"
                           xFract="0.64113138"
                           y3="6.00453"
                           yFract="0.67930438"
                           z3="2.81564"
                           zFract="0.34027807"/>
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                           id="a52"
                           x3="7.26649"
                           xFract="0.82207241"
                           y3="7.29911"
                           yFract="0.82576278"
                           z3="4.21165"
                           zFract="0.50898984"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79301"
                           xFract="0.6553747"
                           y3="5.9112"
                           yFract="0.66874577"
                           z3="5.47752"
                           zFract="0.66197382"/>
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                           id="a54"
                           x3="7.28889"
                           xFract="0.82460657"
                           y3="7.24574"
                           yFract="0.81972492"
                           z3="6.90182"
                           zFract="0.83410451"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;;s10;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s2s4;s21;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s22s26s27;s4s6s10s12s22s23s28;s24s29;s12s18s30;s14;s8s10s16s26s28s32;s16s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s20;s34;s9s11;s34s36s37s39;s11;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s11s44s45;s22s28s30s40s42s45s46;s11s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s48s49s51s52;s5s37s41s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.581">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.15072"
                           xFract="0.01705125"
                           y3="8.75252"
                           yFract="0.99018993"
                           z3="8.15554"
                           zFract="0.98562012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.33258"
                           xFract="0.15075742"
                           y3="1.51584"
                           yFract="0.17148998"
                           z3="1.48525"
                           zFract="0.17949667"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78934"
                           xFract="0.99435545"
                           y3="8.56427"
                           yFract="0.96889283"
                           z3="2.83736"
                           zFract="0.342903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37326"
                           xFract="0.15535962"
                           y3="1.48078"
                           yFract="0.16752358"
                           z3="3.93455"
                           zFract="0.47550152"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71125"
                           xFract="0.98552097"
                           y3="8.77136"
                           yFract="0.99232134"
                           z3="5.70488"
                           zFract="0.68945092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24258"
                           xFract="0.14057554"
                           y3="1.66027"
                           yFract="0.18782963"
                           z3="7.05441"
                           zFract="0.85254544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65672"
                           xFract="0.97935189"
                           y3="3.0010"
                           yFract="0.33950908"
                           z3="0.0722"
                           zFract="0.00872557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46491"
                           xFract="0.16572817"
                           y3="4.48569"
                           yFract="0.507475"
                           z3="1.57131"
                           zFract="0.18989727"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66116"
                           xFract="0.97985419"
                           y3="2.81744"
                           yFract="0.31874257"
                           z3="2.50532"
                           zFract="0.30277502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5540"
                           xFract="0.1758071"
                           y3="4.44892"
                           yFract="0.50331513"
                           z3="4.08674"
                           zFract="0.49389411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83809"
                           xFract="0.99987063"
                           y3="2.92798"
                           yFract="0.33124818"
                           z3="5.26971"
                           zFract="0.63685939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23763"
                           xFract="0.14001553"
                           y3="4.32615"
                           yFract="0.48942592"
                           z3="6.74429"
                           zFract="0.81506656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06469"
                           xFract="0.00731851"
                           y3="5.78882"
                           yFract="0.65490068"
                           z3="8.19221"
                           zFract="0.9900518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55529"
                           xFract="0.17595304"
                           y3="7.33135"
                           yFract="0.82941015"
                           z3="1.13951"
                           zFract="0.13771301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27345"
                           xFract="0.03093594"
                           y3="6.2479"
                           yFract="0.70683731"
                           z3="2.87712"
                           zFract="0.34770811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74361"
                           xFract="0.19725805"
                           y3="7.64899"
                           yFract="0.86534539"
                           z3="4.44823"
                           zFract="0.5375812"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19332"
                           xFract="0.02187067"
                           y3="6.25234"
                           yFract="0.70733961"
                           z3="5.50161"
                           zFract="0.66488516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81097"
                           xFract="0.20487862"
                           y3="7.32556"
                           yFract="0.82875512"
                           z3="7.06133"
                           zFract="0.85338174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91785"
                           xFract="0.33010215"
                           y3="0.18245"
                           yFract="0.02064093"
                           z3="0.07153"
                           zFract="0.0086446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.82967"
                           xFract="0.54639014"
                           y3="1.61853"
                           yFract="0.18310751"
                           z3="1.46681"
                           zFract="0.17726815"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93049"
                           xFract="0.33153214"
                           y3="0.00477"
                           yFract="0.00053964"
                           z3="2.76255"
                           zFract="0.333862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4194"
                           xFract="0.49997548"
                           y3="1.53703"
                           yFract="0.17388725"
                           z3="4.12175"
                           zFract="0.49812517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91598"
                           xFract="0.3298906"
                           y3="0.25609"
                           yFract="0.02897197"
                           z3="5.8536"
                           zFract="0.70742415"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49991"
                           xFract="0.50908373"
                           y3="1.84876"
                           yFract="0.20915388"
                           z3="7.17424"
                           zFract="0.86702724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.75406"
                           xFract="0.31157226"
                           y3="3.05138"
                           yFract="0.34520867"
                           z3="0.11757"
                           zFract="0.01420867"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45329"
                           xFract="0.50380952"
                           y3="4.43734"
                           yFract="0.50200507"
                           z3="1.41882"
                           zFract="0.17146842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07681"
                           xFract="0.34808561"
                           y3="2.74577"
                           yFract="0.3106344"
                           z3="2.60123"
                           zFract="0.31436602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37744"
                           xFract="0.49522846"
                           y3="4.1415"
                           yFract="0.4685361"
                           z3="3.9501"
                           zFract="0.47738078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69439"
                           xFract="0.30482168"
                           y3="2.88836"
                           yFract="0.32676589"
                           z3="5.36743"
                           zFract="0.64866913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55961"
                           xFract="0.51583771"
                           y3="4.16471"
                           yFract="0.47116189"
                           z3="6.8380"
                           zFract="0.82639168"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02366"
                           xFract="0.34207265"
                           y3="5.44246"
                           yFract="0.61571628"
                           z3="8.17078"
                           zFract="0.98746192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.15739"
                           xFract="0.47033377"
                           y3="7.42029"
                           yFract="0.83947211"
                           z3="1.2278"
                           zFract="0.14838311"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05424"
                           xFract="0.34553222"
                           y3="6.02061"
                           yFract="0.68112354"
                           z3="2.96859"
                           zFract="0.35876251"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.47683659"
                           y3="7.44192"
                           yFract="0.84191915"
                           z3="4.39416"
                           zFract="0.53104669"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.08252"
                           xFract="0.3487316"
                           y3="5.58518"
                           yFract="0.63186248"
                           z3="5.36202"
                           zFract="0.64801531"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16158"
                           xFract="0.47080779"
                           y3="7.26809"
                           yFract="0.82225342"
                           z3="6.84424"
                           zFract="0.8271458"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81308"
                           xFract="0.65764526"
                           y3="8.73308"
                           yFract="0.98799064"
                           z3="7.98772"
                           zFract="0.9653386"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19093"
                           xFract="0.81352416"
                           y3="0.98472"
                           yFract="0.11140332"
                           z3="1.17741"
                           zFract="0.14229334"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80951"
                           xFract="0.65724138"
                           y3="8.7068"
                           yFract="0.98501754"
                           z3="2.96329"
                           zFract="0.35812199"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31825"
                           xFract="0.82792812"
                           y3="1.30357"
                           yFract="0.14747546"
                           z3="4.16694"
                           zFract="0.50358651"/>
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                           id="a41"
                           x3="5.71228"
                           xFract="0.64624155"
                           y3="8.74448"
                           yFract="0.98928035"
                           z3="5.59377"
                           zFract="0.67602296"/>
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                           id="a42"
                           x3="7.18684"
                           xFract="0.81306145"
                           y3="1.72023"
                           yFract="0.19461303"
                           z3="6.86336"
                           zFract="0.82945651"/>
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                           id="a43"
                           x3="6.2680"
                           xFract="0.70911126"
                           y3="3.06709"
                           yFract="0.34698597"
                           z3="0.25751"
                           zFract="0.03112081"/>
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                           id="a44"
                           x3="7.45914"
                           xFract="0.84386729"
                           y3="4.76085"
                           yFract="0.53860439"
                           z3="1.68344"
                           zFract="0.2034485"/>
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                           id="a45"
                           x3="6.1063"
                           xFract="0.69081782"
                           y3="2.95146"
                           yFract="0.33390452"
                           z3="2.85325"
                           zFract="0.34482335"/>
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                           id="a46"
                           x3="7.55731"
                           xFract="0.85497345"
                           y3="4.55523"
                           yFract="0.5153422"
                           z3="4.02384"
                           zFract="0.48629247"/>
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                           id="a47"
                           x3="6.05132"
                           xFract="0.68459782"
                           y3="3.23798"
                           yFract="0.36631909"
                           z3="5.38011"
                           zFract="0.65020154"/>
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                           id="a48"
                           x3="7.52456"
                           xFract="0.85126838"
                           y3="4.61442"
                           yFract="0.52203848"
                           z3="6.57367"
                           zFract="0.79444665"/>
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                           id="a49"
                           x3="5.92168"
                           xFract="0.66993139"
                           y3="5.53257"
                           yFract="0.62591061"
                           z3="8.05066"
                           zFract="0.97294508"/>
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                           id="a50"
                           x3="7.33227"
                           xFract="0.82951423"
                           y3="7.17853"
                           yFract="0.81212132"
                           z3="1.21405"
                           zFract="0.14672138"/>
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                           id="a51"
                           x3="5.67187"
                           xFract="0.64166989"
                           y3="5.99759"
                           yFract="0.67851924"
                           z3="2.81682"
                           zFract="0.34042068"/>
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                           id="a52"
                           x3="7.27118"
                           xFract="0.822603"
                           y3="7.29605"
                           yFract="0.82541659"
                           z3="4.19795"
                           zFract="0.50733415"/>
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                           id="a53"
                           x3="5.80955"
                           xFract="0.6572459"
                           y3="5.90914"
                           yFract="0.66851272"
                           z3="5.48119"
                           zFract="0.66241735"/>
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                           id="a54"
                           x3="7.29812"
                           xFract="0.82565078"
                           y3="7.22193"
                           yFract="0.81703125"
                           z3="6.91172"
                           zFract="0.83530095"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.582">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.99163689"
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                           z3="2.84062"
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                           yFract="0.16856778"
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                           zFract="0.47392681"/>
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                           y3="8.76773"
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                           z3="5.70262"
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                           y3="1.66818"
                           yFract="0.18872451"
                           z3="7.04992"
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                           y3="2.99886"
                           yFract="0.33926697"
                           z3="0.08302"
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                           xFract="0.1659714"
                           y3="4.47988"
                           yFract="0.5068177"
                           z3="1.57127"
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                           xFract="0.9786154"
                           y3="2.80717"
                           yFract="0.3175807"
                           z3="2.50701"
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                           xFract="0.17694068"
                           y3="4.44913"
                           yFract="0.50333889"
                           z3="4.06774"
                           zFract="0.49159791"/>
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                           xFract="0.00143451"
                           y3="2.92627"
                           yFract="0.33105472"
                           z3="5.2718"
                           zFract="0.63711197"/>
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                           y3="4.32436"
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                           z3="6.75481"
                           zFract="0.81633793"/>
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                           y3="5.79064"
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                           zFract="0.99123736"/>
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                           xFract="0.17515093"
                           y3="7.3196"
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                           z3="1.14546"
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                           xFract="0.03153554"
                           y3="6.2495"
                           yFract="0.70701832"
                           z3="2.87766"
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                           xFract="0.19815972"
                           y3="7.64179"
                           yFract="0.86453084"
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                           xFract="0.02106744"
                           y3="6.24181"
                           yFract="0.70614833"
                           z3="5.48037"
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                           y3="7.32119"
                           yFract="0.82826073"
                           z3="7.05821"
                           zFract="0.85300468"/>
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                           xFract="0.3297175"
                           y3="0.19714"
                           yFract="0.02230284"
                           z3="0.07913"
                           zFract="0.00956308"/>
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                           y3="1.63533"
                           yFract="0.18500812"
                           z3="1.47516"
                           zFract="0.17827727"/>
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                           xFract="0.33235574"
                           y3="8.83894"
                           yFract="0.9999668"
                           z3="2.75377"
                           zFract="0.33280091"/>
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                           xFract="0.49813595"
                           y3="1.54866"
                           yFract="0.17520297"
                           z3="4.12058"
                           zFract="0.49798377"/>
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                           y3="0.26027"
                           yFract="0.02944486"
                           z3="5.85838"
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                           xFract="0.50890838"
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                           yFract="0.21050807"
                           z3="7.15638"
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                           y3="3.03909"
                           yFract="0.34381827"
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                           y3="4.44722"
                           yFract="0.50312281"
                           z3="1.42916"
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                           xFract="0.34719639"
                           y3="2.7412"
                           yFract="0.31011739"
                           z3="2.59898"
                           zFract="0.3140941"/>
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                           y3="4.1365"
                           yFract="0.46797044"
                           z3="3.95209"
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                           yFract="0.32697518"
                           z3="5.36034"
                           zFract="0.64781228"/>
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                           z3="6.84493"
                           zFract="0.82722919"/>
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                           yFract="0.61703201"
                           z3="8.16523"
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                           yFract="0.83892116"
                           z3="1.23215"
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s28;s24;s12s18s30;s14s21;s8s10s16s26s28s32;s16s21s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s20;s34;s9;s34s36s37s39;;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s41s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.583">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13173"
                           xFract="0.01490288"
                           y3="8.77776"
                           yFract="0.99304538"
                           z3="8.14918"
                           zFract="0.9848515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32511"
                           xFract="0.14991232"
                           y3="1.49796"
                           yFract="0.16946718"
                           z3="1.48672"
                           zFract="0.17967433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78741"
                           xFract="0.9941371"
                           y3="8.53309"
                           yFract="0.96536538"
                           z3="2.84316"
                           zFract="0.34360394"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39586"
                           xFract="0.15791641"
                           y3="1.49829"
                           yFract="0.16950452"
                           z3="3.90926"
                           zFract="0.47244515"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69672"
                           xFract="0.98387717"
                           y3="8.76476"
                           yFract="0.99157467"
                           z3="5.69984"
                           zFract="0.68884182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25484"
                           xFract="0.14196254"
                           y3="1.67598"
                           yFract="0.18960694"
                           z3="7.04446"
                           zFract="0.85134296"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67264"
                           xFract="0.98115295"
                           y3="2.99759"
                           yFract="0.3391233"
                           z3="0.09413"
                           zFract="0.01137588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46889"
                           xFract="0.16617844"
                           y3="4.47417"
                           yFract="0.50617172"
                           z3="1.57116"
                           zFract="0.18987914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.63819"
                           xFract="0.97725555"
                           y3="2.79747"
                           yFract="0.31648332"
                           z3="2.51038"
                           zFract="0.30338654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57237"
                           xFract="0.17788533"
                           y3="4.44896"
                           yFract="0.50331966"
                           z3="4.04771"
                           zFract="0.48917723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0258"
                           xFract="0.00291881"
                           y3="2.92402"
                           yFract="0.33080018"
                           z3="5.27397"
                           zFract="0.63737422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22823"
                           xFract="0.13895209"
                           y3="4.3227"
                           yFract="0.48903562"
                           z3="6.76536"
                           zFract="0.81761293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05657"
                           xFract="0.00639988"
                           y3="5.79286"
                           yFract="0.65535773"
                           z3="8.21226"
                           zFract="0.9924749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54182"
                           xFract="0.17442915"
                           y3="7.30749"
                           yFract="0.82671082"
                           z3="1.1528"
                           zFract="0.13931915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28397"
                           xFract="0.03212609"
                           y3="6.24983"
                           yFract="0.70705565"
                           z3="2.87842"
                           zFract="0.34786521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75898"
                           xFract="0.19899689"
                           y3="7.63428"
                           yFract="0.86368122"
                           z3="4.45522"
                           zFract="0.53842596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1793"
                           xFract="0.02028456"
                           y3="6.23007"
                           yFract="0.70482016"
                           z3="5.45928"
                           zFract="0.65976946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81358"
                           xFract="0.2051739"
                           y3="7.31602"
                           yFract="0.82767584"
                           z3="7.05401"
                           zFract="0.8524971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91155"
                           xFract="0.32938942"
                           y3="0.21325"
                           yFract="0.0241254"
                           z3="0.08665"
                           zFract="0.0104719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.85559"
                           xFract="0.54932252"
                           y3="1.65035"
                           yFract="0.18670737"
                           z3="1.48249"
                           zFract="0.17916312"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94542"
                           xFract="0.3332212"
                           y3="8.83437"
                           yFract="0.99944978"
                           z3="2.74437"
                           zFract="0.33166489"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38746"
                           xFract="0.49636204"
                           y3="1.55977"
                           yFract="0.17645987"
                           z3="4.12043"
                           zFract="0.49796564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88083"
                           xFract="0.32591401"
                           y3="0.26605"
                           yFract="0.03009876"
                           z3="5.86263"
                           zFract="0.70851545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49697"
                           xFract="0.50875113"
                           y3="1.87134"
                           yFract="0.2117084"
                           z3="7.13778"
                           zFract="0.86262094"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7617"
                           xFract="0.31243659"
                           y3="3.02631"
                           yFract="0.34237245"
                           z3="0.10994"
                           zFract="0.01328656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43595"
                           xFract="0.50184781"
                           y3="4.45634"
                           yFract="0.50415457"
                           z3="1.4398"
                           zFract="0.17400391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05977"
                           xFract="0.34615784"
                           y3="2.73718"
                           yFract="0.3096626"
                           z3="2.59661"
                           zFract="0.31380768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37821"
                           xFract="0.49531557"
                           y3="4.13257"
                           yFract="0.46752583"
                           z3="3.95468"
                           zFract="0.47793429"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69537"
                           xFract="0.30493255"
                           y3="2.89152"
                           yFract="0.32712339"
                           z3="5.35456"
                           zFract="0.64711375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.55314"
                           xFract="0.51510575"
                           y3="4.16414"
                           yFract="0.47109741"
                           z3="6.85165"
                           zFract="0.82804132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.02191"
                           xFract="0.34187467"
                           y3="5.46711"
                           yFract="0.61850499"
                           z3="8.15946"
                           zFract="0.98609387"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.17014"
                           xFract="0.4717762"
                           y3="7.40959"
                           yFract="0.8382616"
                           z3="1.23636"
                           zFract="0.14941761"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06127"
                           xFract="0.34632754"
                           y3="6.03695"
                           yFract="0.68297212"
                           z3="2.95743"
                           zFract="0.3574138"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22446"
                           xFract="0.47792153"
                           y3="7.42983"
                           yFract="0.84055139"
                           z3="4.41136"
                           zFract="0.53312536"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.06764"
                           xFract="0.34704819"
                           y3="5.58614"
                           yFract="0.63197109"
                           z3="5.3969"
                           zFract="0.65223066"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.15824"
                           xFract="0.47042993"
                           y3="7.26009"
                           yFract="0.82134837"
                           z3="6.84439"
                           zFract="0.82716393"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81899"
                           xFract="0.65831387"
                           y3="8.76414"
                           yFract="0.99150452"
                           z3="7.97467"
                           zFract="0.96376147"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18857"
                           xFract="0.81325717"
                           y3="0.96002"
                           yFract="0.10860896"
                           z3="1.16333"
                           zFract="0.14059173"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81333"
                           xFract="0.65767354"
                           y3="8.70925"
                           yFract="0.98529471"
                           z3="2.99301"
                           zFract="0.36171374"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.82607841"
                           y3="1.27283"
                           yFract="0.14399778"
                           z3="4.17829"
                           zFract="0.50495819"/>
                     <atom elementType="Cu"
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                           xFract="0.64750298"
                           y3="8.75995"
                           yFract="0.9910305"
                           z3="5.56566"
                           zFract="0.67262578"/>
                     <atom elementType="Cu"
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                           xFract="0.81625856"
                           y3="1.70723"
                           yFract="0.19314231"
                           z3="6.85662"
                           zFract="0.82864196"/>
                     <atom elementType="Cu"
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                           xFract="0.70500231"
                           y3="3.07735"
                           yFract="0.3481467"
                           z3="0.24033"
                           zFract="0.02904456"/>
                     <atom elementType="Cu"
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                           x3="7.44936"
                           xFract="0.84276086"
                           y3="4.77989"
                           yFract="0.54075843"
                           z3="1.68506"
                           zFract="0.20364428"/>
                     <atom elementType="Cu"
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                           x3="6.10178"
                           xFract="0.69030646"
                           y3="2.94299"
                           yFract="0.33294629"
                           z3="2.85745"
                           zFract="0.34533093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54915"
                           xFract="0.8540503"
                           y3="4.55861"
                           yFract="0.51572458"
                           z3="4.00169"
                           zFract="0.48361558"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0495"
                           xFract="0.68439192"
                           y3="3.24837"
                           yFract="0.36749453"
                           z3="5.36223"
                           zFract="0.64804069"/>
                     <atom elementType="Cu"
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                           xFract="0.85120277"
                           y3="4.63118"
                           yFract="0.52393457"
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                           zFract="0.79498324"/>
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                           yFract="0.62873438"
                           z3="8.07653"
                           zFract="0.97607154"/>
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                           xFract="0.82882413"
                           y3="7.1983"
                           yFract="0.81435794"
                           z3="1.25169"
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                           y3="5.98522"
                           yFract="0.6771198"
                           z3="2.81957"
                           zFract="0.34075303"/>
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                           y3="7.29009"
                           yFract="0.82474233"
                           z3="4.17135"
                           zFract="0.50411947"/>
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                           y3="5.90317"
                           yFract="0.66783732"
                           z3="5.48737"
                           zFract="0.66316422"/>
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                           xFract="0.82778331"
                           y3="7.17506"
                           yFract="0.81172875"
                           z3="6.93167"
                           zFract="0.83771196"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8;s25;s2s4s8s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s28;s24;s12s18s30;s14s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s28s30s33s34;s18s31s34s35;s36;s20;s34;s9;s34s36s37s39;;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s41s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.584">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12077"
                           xFract="0.01366295"
                           y3="8.78977"
                           yFract="0.9944041"
                           z3="8.14663"
                           zFract="0.98454332"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32196"
                           xFract="0.14955595"
                           y3="1.48697"
                           yFract="0.16822386"
                           z3="1.48536"
                           zFract="0.17950997"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78709"
                           xFract="0.9941009"
                           y3="8.5203"
                           yFract="0.96391842"
                           z3="2.8450"
                           zFract="0.34382631"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40666"
                           xFract="0.15913823"
                           y3="1.50551"
                           yFract="0.17032133"
                           z3="3.89782"
                           zFract="0.47106259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69045"
                           xFract="0.98316783"
                           y3="8.76234"
                           yFract="0.99130089"
                           z3="5.69658"
                           zFract="0.68844784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26171"
                           xFract="0.14273975"
                           y3="1.68364"
                           yFract="0.19047353"
                           z3="7.0381"
                           zFract="0.85057433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68056"
                           xFract="0.98204895"
                           y3="2.99715"
                           yFract="0.33907352"
                           z3="0.10549"
                           zFract="0.01274877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47042"
                           xFract="0.16635153"
                           y3="4.46855"
                           yFract="0.50553592"
                           z3="1.5709"
                           zFract="0.18984772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.62514"
                           xFract="0.97577918"
                           y3="2.78834"
                           yFract="0.31545043"
                           z3="2.51539"
                           zFract="0.30399201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57915"
                           xFract="0.17865237"
                           y3="4.44841"
                           yFract="0.50325744"
                           z3="4.02681"
                           zFract="0.4866514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03811"
                           xFract="0.00431146"
                           y3="2.9213"
                           yFract="0.33049246"
                           z3="5.27613"
                           zFract="0.63763526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22502"
                           xFract="0.13858894"
                           y3="4.32121"
                           yFract="0.48886705"
                           z3="6.77591"
                           zFract="0.81888793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05271"
                           xFract="0.00596319"
                           y3="5.79542"
                           yFract="0.65564735"
                           z3="8.22291"
                           zFract="0.99376198"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53624"
                           xFract="0.17379788"
                           y3="7.29521"
                           yFract="0.82532156"
                           z3="1.1613"
                           zFract="0.1403464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28912"
                           xFract="0.03270872"
                           y3="6.24873"
                           yFract="0.70693121"
                           z3="2.87939"
                           zFract="0.34798244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76582"
                           xFract="0.19977072"
                           y3="7.62648"
                           yFract="0.86279879"
                           z3="4.45762"
                           zFract="0.53871601"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17264"
                           xFract="0.01953111"
                           y3="6.21715"
                           yFract="0.7033585"
                           z3="5.43841"
                           zFract="0.65724726"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81279"
                           xFract="0.20508452"
                           y3="7.31018"
                           yFract="0.82701515"
                           z3="7.04883"
                           zFract="0.85187108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90916"
                           xFract="0.32911904"
                           y3="0.23053"
                           yFract="0.02608032"
                           z3="0.09407"
                           zFract="0.01136863"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.86568"
                           xFract="0.55046402"
                           y3="1.66341"
                           yFract="0.18818487"
                           z3="1.48873"
                           zFract="0.17991724"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95342"
                           xFract="0.33412626"
                           y3="8.83025"
                           yFract="0.99898368"
                           z3="2.73445"
                           zFract="0.33046603"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37244"
                           xFract="0.4946628"
                           y3="1.57023"
                           yFract="0.17764323"
                           z3="4.12131"
                           zFract="0.49807199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86456"
                           xFract="0.32407335"
                           y3="0.27337"
                           yFract="0.03092689"
                           z3="5.86634"
                           zFract="0.70896381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49576"
                           xFract="0.50861424"
                           y3="1.88041"
                           yFract="0.21273451"
                           z3="7.11843"
                           zFract="0.86028244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.76613"
                           xFract="0.31293777"
                           y3="3.01321"
                           yFract="0.34089042"
                           z3="0.10586"
                           zFract="0.01279348"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42776"
                           xFract="0.50092126"
                           y3="4.46469"
                           yFract="0.50509923"
                           z3="1.45063"
                           zFract="0.17531275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04937"
                           xFract="0.34498127"
                           y3="2.7338"
                           yFract="0.30928021"
                           z3="2.59404"
                           zFract="0.31349709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37822"
                           xFract="0.4953167"
                           y3="4.12981"
                           yFract="0.46721359"
                           z3="3.95786"
                           zFract="0.4783186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.69761"
                           xFract="0.30518596"
                           y3="2.89241"
                           yFract="0.32722407"
                           z3="5.35015"
                           zFract="0.64658079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54796"
                           xFract="0.51451973"
                           y3="4.16457"
                           yFract="0.47114606"
                           z3="6.85816"
                           zFract="0.82882807"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01985"
                           xFract="0.34164161"
                           y3="5.4813"
                           yFract="0.62011033"
                           z3="8.15357"
                           zFract="0.98538204"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.17862"
                           xFract="0.47273556"
                           y3="7.40292"
                           yFract="0.83750701"
                           z3="1.2403"
                           zFract="0.14989377"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06361"
                           xFract="0.34659227"
                           y3="6.04465"
                           yFract="0.68384323"
                           z3="2.9496"
                           zFract="0.35646752"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22976"
                           xFract="0.47852113"
                           y3="7.42471"
                           yFract="0.83997215"
                           z3="4.41876"
                           zFract="0.53401967"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05982"
                           xFract="0.3461635"
                           y3="5.5869"
                           yFract="0.63205707"
                           z3="5.41686"
                           zFract="0.65464288"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.15861"
                           xFract="0.47047179"
                           y3="7.25575"
                           yFract="0.82085737"
                           z3="6.84591"
                           zFract="0.82734763"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82011"
                           xFract="0.65844058"
                           y3="8.77871"
                           yFract="0.99315286"
                           z3="7.96877"
                           zFract="0.96304844"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18968"
                           xFract="0.81338274"
                           y3="0.94927"
                           yFract="0.1073928"
                           z3="1.15852"
                           zFract="0.14001043"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81416"
                           xFract="0.65776744"
                           y3="8.70984"
                           yFract="0.98536146"
                           z3="3.00565"
                           zFract="0.36324132"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29449"
                           xFract="0.82524011"
                           y3="1.25814"
                           yFract="0.14233587"
                           z3="4.18436"
                           zFract="0.50569176"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73017"
                           xFract="0.64826549"
                           y3="8.76906"
                           yFract="0.99206113"
                           z3="5.55218"
                           zFract="0.67099669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23012"
                           xFract="0.8179578"
                           y3="1.6990"
                           yFract="0.19221124"
                           z3="6.85229"
                           zFract="0.82811867"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.21316"
                           xFract="0.7029071"
                           y3="3.08429"
                           yFract="0.34893184"
                           z3="0.2315"
                           zFract="0.02797743"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44467"
                           xFract="0.84223027"
                           y3="4.78878"
                           yFract="0.54176417"
                           z3="1.68393"
                           zFract="0.20350771"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10102"
                           xFract="0.69022048"
                           y3="2.93944"
                           yFract="0.33254467"
                           z3="2.85926"
                           zFract="0.34554967"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5457"
                           xFract="0.85365999"
                           y3="4.5618"
                           yFract="0.51608547"
                           z3="3.99177"
                           zFract="0.48241672"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04896"
                           xFract="0.68433083"
                           y3="3.25087"
                           yFract="0.36777736"
                           z3="5.35267"
                           zFract="0.64688534"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52491"
                           xFract="0.85130798"
                           y3="4.63805"
                           yFract="0.52471179"
                           z3="6.58128"
                           zFract="0.79536634"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93377"
                           xFract="0.67129916"
                           y3="5.57233"
                           yFract="0.63040873"
                           z3="8.09151"
                           zFract="0.97788192"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32249"
                           xFract="0.8284078"
                           y3="7.20938"
                           yFract="0.81561144"
                           z3="1.27083"
                           zFract="0.15358341"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6858"
                           xFract="0.64324582"
                           y3="5.97986"
                           yFract="0.67651341"
                           z3="2.82126"
                           zFract="0.34095727"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2858"
                           xFract="0.82425699"
                           y3="7.28708"
                           yFract="0.8244018"
                           z3="4.15865"
                           zFract="0.50258464"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85344"
                           xFract="0.66221127"
                           y3="5.89937"
                           yFract="0.66740742"
                           z3="5.4898"
                           zFract="0.66345789"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32652"
                           xFract="0.82886372"
                           y3="7.15256"
                           yFract="0.80918328"
                           z3="6.94167"
                           zFract="0.83892049"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s28;s24;s12s18s30;s14s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s33s34;s18s31s34s35;s36;s20;s34;s9;s34s36s37s39;;s7s20s26s38;s7s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s41s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.585">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10906"
                           xFract="0.01233817"
                           y3="8.8012"
                           yFract="0.99569719"
                           z3="8.14444"
                           zFract="0.98427866"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31909"
                           xFract="0.14923127"
                           y3="1.47471"
                           yFract="0.16683686"
                           z3="1.48266"
                           zFract="0.17918366"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78734"
                           xFract="0.99412919"
                           y3="8.50966"
                           yFract="0.9627147"
                           z3="2.84614"
                           zFract="0.34396409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41702"
                           xFract="0.16031028"
                           y3="1.51158"
                           yFract="0.17100804"
                           z3="3.88726"
                           zFract="0.46978639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68491"
                           xFract="0.98254108"
                           y3="8.76038"
                           yFract="0.99107915"
                           z3="5.69288"
                           zFract="0.68800068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2689"
                           xFract="0.14355317"
                           y3="1.6911"
                           yFract="0.19131749"
                           z3="7.0309"
                           zFract="0.84970419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68827"
                           xFract="0.9829212"
                           y3="2.99753"
                           yFract="0.33911651"
                           z3="0.11706"
                           zFract="0.01414703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47166"
                           xFract="0.16649181"
                           y3="4.46301"
                           yFract="0.50490916"
                           z3="1.57038"
                           zFract="0.18978487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.61113"
                           xFract="0.9741942"
                           y3="2.77973"
                           yFract="0.31447636"
                           z3="2.52196"
                           zFract="0.30478601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58443"
                           xFract="0.17924971"
                           y3="4.44746"
                           yFract="0.50314996"
                           z3="4.00525"
                           zFract="0.48404581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0495"
                           xFract="0.00560003"
                           y3="2.91819"
                           yFract="0.33014062"
                           z3="5.27815"
                           zFract="0.63787939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22283"
                           xFract="0.13834118"
                           y3="4.31992"
                           yFract="0.48872111"
                           z3="6.78645"
                           zFract="0.82016172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04903"
                           xFract="0.00554686"
                           y3="5.79829"
                           yFract="0.65597204"
                           z3="8.23399"
                           zFract="0.99510103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53154"
                           xFract="0.17326615"
                           y3="7.28298"
                           yFract="0.82393796"
                           z3="1.17071"
                           zFract="0.14148362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2942"
                           xFract="0.03328343"
                           y3="6.24607"
                           yFract="0.70663028"
                           z3="2.88056"
                           zFract="0.34812384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7721"
                           xFract="0.20048118"
                           y3="7.61846"
                           yFract="0.86189147"
                           z3="4.45926"
                           zFract="0.53891421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16631"
                           xFract="0.01881498"
                           y3="6.20308"
                           yFract="0.70176673"
                           z3="5.41784"
                           zFract="0.65476132"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81048"
                           xFract="0.20482319"
                           y3="7.30377"
                           yFract="0.82628997"
                           z3="7.04279"
                           zFract="0.85114113"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90736"
                           xFract="0.3289154"
                           y3="0.24873"
                           yFract="0.02813932"
                           z3="0.10135"
                           zFract="0.01224843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.87368"
                           xFract="0.55136908"
                           y3="1.67437"
                           yFract="0.1894248"
                           z3="1.49382"
                           zFract="0.18053238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96174"
                           xFract="0.33506751"
                           y3="8.82658"
                           yFract="0.99856848"
                           z3="2.72411"
                           zFract="0.32921641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35817"
                           xFract="0.49304841"
                           y3="1.57993"
                           yFract="0.17874061"
                           z3="4.12322"
                           zFract="0.49830282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84928"
                           xFract="0.32234469"
                           y3="0.28212"
                           yFract="0.03191679"
                           z3="5.86949"
                           zFract="0.7093445"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49477"
                           xFract="0.50850224"
                           y3="1.88783"
                           yFract="0.21357395"
                           z3="7.09833"
                           zFract="0.8578533"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7710"
                           xFract="0.31348872"
                           y3="2.99993"
                           yFract="0.33938802"
                           z3="0.10171"
                           zFract="0.01229194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41981"
                           xFract="0.50002186"
                           y3="4.47225"
                           yFract="0.5059545"
                           z3="1.46152"
                           zFract="0.17662883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03785"
                           xFract="0.34367799"
                           y3="2.73114"
                           yFract="0.30897928"
                           z3="2.59119"
                           zFract="0.31315266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37782"
                           xFract="0.49527145"
                           y3="4.12834"
                           yFract="0.46704728"
                           z3="3.96157"
                           zFract="0.47876696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70092"
                           xFract="0.30556043"
                           y3="2.89299"
                           yFract="0.32728969"
                           z3="5.34715"
                           zFract="0.64621823"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.54169"
                           xFract="0.51381039"
                           y3="4.1657"
                           yFract="0.47127389"
                           z3="6.86445"
                           zFract="0.82958824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.0170"
                           xFract="0.34131919"
                           y3="5.49646"
                           yFract="0.62182541"
                           z3="8.14769"
                           zFract="0.98467143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.18847"
                           xFract="0.47384991"
                           y3="7.39549"
                           yFract="0.83666644"
                           z3="1.24384"
                           zFract="0.15032159"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06518"
                           xFract="0.34676989"
                           y3="6.05199"
                           yFract="0.68467362"
                           z3="2.94047"
                           zFract="0.35536413"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23532"
                           xFract="0.47915014"
                           y3="7.42013"
                           yFract="0.83945401"
                           z3="4.42538"
                           zFract="0.53481971"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.05171"
                           xFract="0.345246"
                           y3="5.58772"
                           yFract="0.63214984"
                           z3="5.43819"
                           zFract="0.65722067"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16043"
                           xFract="0.47067769"
                           y3="7.2514"
                           yFract="0.82036525"
                           z3="6.84836"
                           zFract="0.82764371"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81993"
                           xFract="0.65842021"
                           y3="8.79245"
                           yFract="0.99470729"
                           z3="7.96307"
                           zFract="0.96235958"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19228"
                           xFract="0.81367689"
                           y3="0.93979"
                           yFract="0.1063203"
                           z3="1.15534"
                           zFract="0.13962611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81407"
                           xFract="0.65775726"
                           y3="8.71004"
                           yFract="0.98538408"
                           z3="3.01663"
                           zFract="0.36456828"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28777"
                           xFract="0.82447986"
                           y3="1.24417"
                           yFract="0.14075542"
                           z3="4.19065"
                           zFract="0.50645193"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.73759"
                           xFract="0.64910493"
                           y3="8.77893"
                           yFract="0.99317775"
                           z3="5.53933"
                           zFract="0.66944373"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24566"
                           xFract="0.81971587"
                           y3="1.68984"
                           yFract="0.19117495"
                           z3="6.84741"
                           zFract="0.8275289"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.19474"
                           xFract="0.70082321"
                           y3="3.09237"
                           yFract="0.34984595"
                           z3="0.22241"
                           zFract="0.02687888"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44018"
                           xFract="0.84172231"
                           y3="4.79708"
                           yFract="0.54270317"
                           z3="1.68143"
                           zFract="0.20320558"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1014"
                           xFract="0.69026347"
                           y3="2.93646"
                           yFract="0.33220754"
                           z3="2.86098"
                           zFract="0.34575754"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54275"
                           xFract="0.85332625"
                           y3="4.56586"
                           yFract="0.51654479"
                           z3="3.98279"
                           zFract="0.48133146"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04874"
                           xFract="0.68430594"
                           y3="3.25158"
                           yFract="0.36785769"
                           z3="5.34294"
                           zFract="0.64570944"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52664"
                           xFract="0.8515037"
                           y3="4.64368"
                           yFract="0.52534872"
                           z3="6.5851"
                           zFract="0.795828"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93701"
                           xFract="0.6716657"
                           y3="5.58848"
                           yFract="0.63223582"
                           z3="8.10777"
                           zFract="0.97984698"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31837"
                           xFract="0.8279417"
                           y3="7.2212"
                           yFract="0.81694866"
                           z3="1.29007"
                           zFract="0.15590862"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69009"
                           xFract="0.64373116"
                           y3="5.97511"
                           yFract="0.67597603"
                           z3="2.82322"
                           zFract="0.34119414"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29056"
                           xFract="0.8247955"
                           y3="7.28397"
                           yFract="0.82404996"
                           z3="4.14649"
                           zFract="0.50111507"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86576"
                           xFract="0.66360505"
                           y3="5.89509"
                           yFract="0.66692321"
                           z3="5.49174"
                           zFract="0.66369234"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33612"
                           xFract="0.82994979"
                           y3="7.13106"
                           yFract="0.80675095"
                           z3="6.9516"
                           zFract="0.84012056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s28;s24;s12s18s30;s14s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s33s34;s18s31s34s35;s36;s20;s34;s9;s34s36s37s39;;s7s20s26s38;s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.586">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0968"
                           xFract="0.01095118"
                           y3="8.81194"
                           yFract="0.99691223"
                           z3="8.14252"
                           zFract="0.98404662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31634"
                           xFract="0.14892015"
                           y3="1.4613"
                           yFract="0.16531976"
                           z3="1.4787"
                           zFract="0.17870509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78826"
                           xFract="0.99423327"
                           y3="8.50137"
                           yFract="0.96177683"
                           z3="2.84659"
                           zFract="0.34401847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42688"
                           xFract="0.16142576"
                           y3="1.51641"
                           yFract="0.17155447"
                           z3="3.87763"
                           zFract="0.46862258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68016"
                           xFract="0.9820037"
                           y3="8.75877"
                           yFract="0.990897"
                           z3="5.68876"
                           zFract="0.68750277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27628"
                           xFract="0.14438809"
                           y3="1.69832"
                           yFract="0.19213431"
                           z3="7.02295"
                           zFract="0.84874341"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69563"
                           xFract="0.98375385"
                           y3="2.99867"
                           yFract="0.33924548"
                           z3="0.12878"
                           zFract="0.01556343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47264"
                           xFract="0.16660268"
                           y3="4.45757"
                           yFract="0.50429373"
                           z3="1.5695"
                           zFract="0.18967852"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.59626"
                           xFract="0.97251193"
                           y3="2.77161"
                           yFract="0.31355773"
                           z3="2.53003"
                           zFract="0.3057613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58835"
                           xFract="0.17969318"
                           y3="4.44609"
                           yFract="0.50299497"
                           z3="3.98322"
                           zFract="0.48138343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0599"
                           xFract="0.00677661"
                           y3="2.91477"
                           yFract="0.32975371"
                           z3="5.27996"
                           zFract="0.63809813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22165"
                           xFract="0.13820769"
                           y3="4.31887"
                           yFract="0.48860232"
                           z3="6.79696"
                           zFract="0.82143188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04558"
                           xFract="0.00515656"
                           y3="5.80141"
                           yFract="0.65632501"
                           z3="8.24548"
                           zFract="0.99648963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52779"
                           xFract="0.17284191"
                           y3="7.27099"
                           yFract="0.82258151"
                           z3="1.1808"
                           zFract="0.14270303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29917"
                           xFract="0.03384569"
                           y3="6.24176"
                           yFract="0.70614268"
                           z3="2.88191"
                           zFract="0.34828699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77782"
                           xFract="0.2011283"
                           y3="7.61024"
                           yFract="0.86096153"
                           z3="4.46013"
                           zFract="0.53901935"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1604"
                           xFract="0.01814637"
                           y3="6.18791"
                           yFract="0.70005052"
                           z3="5.39766"
                           zFract="0.65232251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80659"
                           xFract="0.20438311"
                           y3="7.29694"
                           yFract="0.82551728"
                           z3="7.03601"
                           zFract="0.85032175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90619"
                           xFract="0.32878303"
                           y3="0.26759"
                           yFract="0.03027299"
                           z3="0.10846"
                           zFract="0.0131077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.87946"
                           xFract="0.55202298"
                           y3="1.6831"
                           yFract="0.19041244"
                           z3="1.49771"
                           zFract="0.1810025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97036"
                           xFract="0.33604271"
                           y3="8.82333"
                           yFract="0.99820081"
                           z3="2.71343"
                           zFract="0.32792571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34472"
                           xFract="0.49152678"
                           y3="1.58877"
                           yFract="0.1797407"
                           z3="4.12612"
                           zFract="0.4986533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.83506"
                           xFract="0.32073596"
                           y3="0.29216"
                           yFract="0.03305264"
                           z3="5.87208"
                           zFract="0.70965751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49401"
                           xFract="0.50841626"
                           y3="1.89347"
                           yFract="0.21421201"
                           z3="7.07747"
                           zFract="0.85533231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.77631"
                           xFract="0.31408945"
                           y3="2.98663"
                           yFract="0.33788337"
                           z3="0.0976"
                           zFract="0.01179524"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41203"
                           xFract="0.4991417"
                           y3="4.4790"
                           yFract="0.50671814"
                           z3="1.47236"
                           zFract="0.17793888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02534"
                           xFract="0.34226271"
                           y3="2.72927"
                           yFract="0.30876772"
                           z3="2.58797"
                           zFract="0.31276351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3769"
                           xFract="0.49516737"
                           y3="4.12822"
                           yFract="0.46703371"
                           z3="3.9658"
                           zFract="0.47927817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.70519"
                           xFract="0.3060435"
                           y3="2.89341"
                           yFract="0.32733721"
                           z3="5.34558"
                           zFract="0.64602849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.5345"
                           xFract="0.51299697"
                           y3="4.16767"
                           yFract="0.47149676"
                           z3="6.8705"
                           zFract="0.8303194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.01342"
                           xFract="0.34091418"
                           y3="5.51238"
                           yFract="0.62362647"
                           z3="8.14198"
                           zFract="0.98398136"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.19967"
                           xFract="0.47511699"
                           y3="7.38742"
                           yFract="0.83575346"
                           z3="1.24686"
                           zFract="0.15068656"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0660"
                           xFract="0.34686265"
                           y3="6.05895"
                           yFract="0.68546102"
                           z3="2.93021"
                           zFract="0.35412418"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.2411"
                           xFract="0.47980405"
                           y3="7.41604"
                           yFract="0.8389913"
                           z3="4.43122"
                           zFract="0.5355255"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.04326"
                           xFract="0.34429003"
                           y3="5.58853"
                           yFract="0.63224147"
                           z3="5.46063"
                           zFract="0.65993261"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16373"
                           xFract="0.47105102"
                           y3="7.24721"
                           yFract="0.81989123"
                           z3="6.85172"
                           zFract="0.82804978"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81842"
                           xFract="0.65824938"
                           y3="8.80529"
                           yFract="0.9961599"
                           z3="7.95745"
                           zFract="0.96168038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1963"
                           xFract="0.81413168"
                           y3="0.93174"
                           yFract="0.10540959"
                           z3="1.1539"
                           zFract="0.13945209"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81295"
                           xFract="0.65763055"
                           y3="8.70989"
                           yFract="0.98536711"
                           z3="3.02583"
                           zFract="0.36568013"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28187"
                           xFract="0.82381238"
                           y3="1.23109"
                           yFract="0.13927565"
                           z3="4.19711"
                           zFract="0.50723264"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74562"
                           xFract="0.65001337"
                           y3="8.78946"
                           yFract="0.99436903"
                           z3="5.5273"
                           zFract="0.66798987"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26165"
                           xFract="0.82152485"
                           y3="1.67994"
                           yFract="0.19005494"
                           z3="6.84207"
                           zFract="0.82688355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.17663"
                           xFract="0.69877439"
                           y3="3.10151"
                           yFract="0.35087997"
                           z3="0.21299"
                           zFract="0.02574045"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43593"
                           xFract="0.84124149"
                           y3="4.80467"
                           yFract="0.54356184"
                           z3="1.67757"
                           zFract="0.20273909"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10297"
                           xFract="0.69044109"
                           y3="2.93412"
                           yFract="0.33194281"
                           z3="2.86268"
                           zFract="0.34596299"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54033"
                           xFract="0.85305247"
                           y3="4.57072"
                           yFract="0.51709461"
                           z3="3.97484"
                           zFract="0.48037068"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04891"
                           xFract="0.68432517"
                           y3="3.25052"
                           yFract="0.36773777"
                           z3="5.33325"
                           zFract="0.64453838"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52917"
                           xFract="0.85178992"
                           y3="4.64791"
                           yFract="0.52582727"
                           z3="6.5896"
                           zFract="0.79637184"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93961"
                           xFract="0.67195985"
                           y3="5.60582"
                           yFract="0.63419752"
                           z3="8.12521"
                           zFract="0.98195466"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31381"
                           xFract="0.82742582"
                           y3="7.23371"
                           yFract="0.81836395"
                           z3="1.30931"
                           zFract="0.15823382"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69408"
                           xFract="0.64418255"
                           y3="5.97099"
                           yFract="0.67550993"
                           z3="2.82552"
                           zFract="0.3414721"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29511"
                           xFract="0.82531025"
                           y3="7.28073"
                           yFract="0.82368341"
                           z3="4.13497"
                           zFract="0.49972284"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87677"
                           xFract="0.66485063"
                           y3="5.89037"
                           yFract="0.66638923"
                           z3="5.49317"
                           zFract="0.66386516"/>
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                           id="a54"
                           x3="7.34578"
                           xFract="0.83104265"
                           y3="7.11083"
                           yFract="0.80446229"
                           z3="6.96142"
                           zFract="0.84130734"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24;s12s18s30;s14s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s33s34;s18s31s34s35;s36;s20;s34;s9;s34s36s37s39;s40;s7s20s26s38;s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.587">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08417"
                           xFract="0.00952232"
                           y3="8.82188"
                           yFract="0.99803676"
                           z3="8.14081"
                           zFract="0.98383996"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31357"
                           xFract="0.14860678"
                           y3="1.44684"
                           yFract="0.16368388"
                           z3="1.47361"
                           zFract="0.17808994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78995"
                           xFract="0.99442446"
                           y3="8.49557"
                           yFract="0.96112067"
                           z3="2.84636"
                           zFract="0.34399067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43616"
                           xFract="0.16247563"
                           y3="1.51993"
                           yFract="0.17195269"
                           z3="3.86898"
                           zFract="0.4675772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67626"
                           xFract="0.98156248"
                           y3="8.75738"
                           yFract="0.99073975"
                           z3="5.68427"
                           zFract="0.68696014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28369"
                           xFract="0.14522639"
                           y3="1.70527"
                           yFract="0.19292057"
                           z3="7.01437"
                           zFract="0.84770649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70257"
                           xFract="0.98453899"
                           y3="3.00053"
                           yFract="0.3394559"
                           z3="0.14061"
                           zFract="0.01699312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47336"
                           xFract="0.16668414"
                           y3="4.4522"
                           yFract="0.50368621"
                           z3="1.56812"
                           zFract="0.18951175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.58066"
                           xFract="0.97074707"
                           y3="2.76392"
                           yFract="0.31268775"
                           z3="2.53951"
                           zFract="0.30690698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59102"
                           xFract="0.17999525"
                           y3="4.44426"
                           yFract="0.50278794"
                           z3="3.96099"
                           zFract="0.47869687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06926"
                           xFract="0.00783552"
                           y3="2.91111"
                           yFract="0.32933964"
                           z3="5.28145"
                           zFract="0.6382782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22147"
                           xFract="0.13818732"
                           y3="4.31806"
                           yFract="0.48851068"
                           z3="6.80745"
                           zFract="0.82269963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04241"
                           xFract="0.00479793"
                           y3="5.80472"
                           yFract="0.65669948"
                           z3="8.2574"
                           zFract="0.99793019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52509"
                           xFract="0.17253645"
                           y3="7.25943"
                           yFract="0.8212737"
                           z3="1.19136"
                           zFract="0.14397923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30401"
                           xFract="0.03439325"
                           y3="6.23573"
                           yFract="0.70546049"
                           z3="2.88342"
                           zFract="0.34846948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78302"
                           xFract="0.20171659"
                           y3="7.60189"
                           yFract="0.86001688"
                           z3="4.46022"
                           zFract="0.53903023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15495"
                           xFract="0.0175298"
                           y3="6.17168"
                           yFract="0.69821439"
                           z3="5.37795"
                           zFract="0.6499405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80109"
                           xFract="0.20376088"
                           y3="7.28985"
                           yFract="0.82471517"
                           z3="7.02858"
                           zFract="0.84942381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90573"
                           xFract="0.32873099"
                           y3="0.28687"
                           yFract="0.03245417"
                           z3="0.11534"
                           zFract="0.01393917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.88297"
                           xFract="0.55242007"
                           y3="1.68953"
                           yFract="0.19113988"
                           z3="1.50036"
                           zFract="0.18132276"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97926"
                           xFract="0.33704959"
                           y3="8.82049"
                           yFract="0.99787951"
                           z3="2.7025"
                           zFract="0.32660478"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33216"
                           xFract="0.49010584"
                           y3="1.59664"
                           yFract="0.18063105"
                           z3="4.12998"
                           zFract="0.49911979"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82194"
                           xFract="0.31925166"
                           y3="0.30334"
                           yFract="0.03431746"
                           z3="5.87409"
                           zFract="0.70990042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49352"
                           xFract="0.50836082"
                           y3="1.89725"
                           yFract="0.21463965"
                           z3="7.05583"
                           zFract="0.85271705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.7821"
                           xFract="0.31474449"
                           y3="2.97345"
                           yFract="0.33639229"
                           z3="0.09359"
                           zFract="0.01131062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40438"
                           xFract="0.49827624"
                           y3="4.48494"
                           yFract="0.50739015"
                           z3="1.48303"
                           zFract="0.17922838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01196"
                           xFract="0.340749"
                           y3="2.72826"
                           yFract="0.30865346"
                           z3="2.58433"
                           zFract="0.3123236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37537"
                           xFract="0.49499428"
                           y3="4.12951"
                           yFract="0.46717965"
                           z3="3.97048"
                           zFract="0.47984376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71031"
                           xFract="0.30662274"
                           y3="2.8938"
                           yFract="0.32738133"
                           z3="5.34546"
                           zFract="0.64601399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.52654"
                           xFract="0.51209644"
                           y3="4.17061"
                           yFract="0.47182937"
                           z3="6.87631"
                           zFract="0.83102155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00912"
                           xFract="0.34042771"
                           y3="5.52886"
                           yFract="0.62549089"
                           z3="8.13659"
                           zFract="0.98332996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.21221"
                           xFract="0.47653566"
                           y3="7.37882"
                           yFract="0.83478053"
                           z3="1.24924"
                           zFract="0.15097419"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0661"
                           xFract="0.34687397"
                           y3="6.06551"
                           yFract="0.68620316"
                           z3="2.91898"
                           zFract="0.35276701"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24704"
                           xFract="0.48047605"
                           y3="7.41238"
                           yFract="0.83857724"
                           z3="4.43631"
                           zFract="0.53614064"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.03441"
                           xFract="0.34328882"
                           y3="5.58926"
                           yFract="0.63232406"
                           z3="5.48395"
                           zFract="0.6627509"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.16852"
                           xFract="0.47159293"
                           y3="7.24335"
                           yFract="0.81945454"
                           z3="6.85595"
                           zFract="0.82856099"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81557"
                           xFract="0.65792696"
                           y3="8.81714"
                           yFract="0.99750052"
                           z3="7.95182"
                           zFract="0.96099998"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20166"
                           xFract="0.81473807"
                           y3="0.92526"
                           yFract="0.1046765"
                           z3="1.15427"
                           zFract="0.1394968"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81068"
                           xFract="0.65737374"
                           y3="8.70941"
                           yFract="0.98531281"
                           z3="3.03313"
                           zFract="0.36656236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27692"
                           xFract="0.82325238"
                           y3="1.21911"
                           yFract="0.13792033"
                           z3="4.20365"
                           zFract="0.50802302"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75415"
                           xFract="0.65097839"
                           y3="8.80051"
                           yFract="0.99561913"
                           z3="5.51626"
                           zFract="0.66665565"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27802"
                           xFract="0.82337682"
                           y3="1.66944"
                           yFract="0.18886706"
                           z3="6.83637"
                           zFract="0.82619469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.15899"
                           xFract="0.69677874"
                           y3="3.11165"
                           yFract="0.35202713"
                           z3="0.20318"
                           zFract="0.02455488"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43195"
                           xFract="0.84079123"
                           y3="4.81145"
                           yFract="0.54432887"
                           z3="1.67234"
                           zFract="0.20210703"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10576"
                           xFract="0.69075673"
                           y3="2.93247"
                           yFract="0.33175614"
                           z3="2.86439"
                           zFract="0.34616965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53848"
                           xFract="0.85284318"
                           y3="4.57629"
                           yFract="0.51772476"
                           z3="3.96802"
                           zFract="0.47954646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04951"
                           xFract="0.68439305"
                           y3="3.24773"
                           yFract="0.36742213"
                           z3="5.32377"
                           zFract="0.64339269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53244"
                           xFract="0.85215986"
                           y3="4.65057"
                           yFract="0.5261282"
                           z3="6.59482"
                           zFract="0.79700269"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94142"
                           xFract="0.67216462"
                           y3="5.62419"
                           yFract="0.63627576"
                           z3="8.14375"
                           zFract="0.98419527"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30882"
                           xFract="0.82686129"
                           y3="7.24683"
                           yFract="0.81984824"
                           z3="1.32849"
                           zFract="0.16055178"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69771"
                           xFract="0.64459322"
                           y3="5.96751"
                           yFract="0.67511623"
                           z3="2.82819"
                           zFract="0.34179478"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29938"
                           xFract="0.82579332"
                           y3="7.27731"
                           yFract="0.8232965"
                           z3="4.12417"
                           zFract="0.49841763"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8864"
                           xFract="0.6659401"
                           y3="5.88526"
                           yFract="0.66581112"
                           z3="5.49406"
                           zFract="0.66397272"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35548"
                           xFract="0.83214003"
                           y3="7.09212"
                           yFract="0.80234559"
                           z3="6.97105"
                           zFract="0.84247115"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;s20;s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s33s34;s18s31s34s35;s36;s9s20;s34;s9;s34s36s37s39;s40;s7s20s26s38;s9s43;s9s20s22s26s28s40s43s44;s9s44s45;s22s28s30s40s42s45s46;s46s47;s30s48;s3s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.588">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07134"
                           xFract="0.00807084"
                           y3="8.83094"
                           yFract="0.99906174"
                           z3="8.1392"
                           zFract="0.98364539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.31063"
                           xFract="0.14827417"
                           y3="1.43149"
                           yFract="0.1619473"
                           z3="1.46749"
                           zFract="0.17735033"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7925"
                           xFract="0.99471295"
                           y3="8.49234"
                           yFract="0.96075525"
                           z3="2.8455"
                           zFract="0.34388674"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4448"
                           xFract="0.16345309"
                           y3="1.52208"
                           yFract="0.17219593"
                           z3="3.86137"
                           zFract="0.46665751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67328"
                           xFract="0.98122535"
                           y3="8.75611"
                           yFract="0.99059607"
                           z3="5.67942"
                           zFract="0.686374"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29095"
                           xFract="0.14604773"
                           y3="1.71191"
                           yFract="0.19367177"
                           z3="7.00528"
                           zFract="0.84660794"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70898"
                           xFract="0.98526416"
                           y3="3.00305"
                           yFract="0.339741"
                           z3="0.1525"
                           zFract="0.01843006"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47384"
                           xFract="0.16673844"
                           y3="4.4469"
                           yFract="0.50308661"
                           z3="1.5661"
                           zFract="0.18926762"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.5645"
                           xFract="0.96891885"
                           y3="2.7566"
                           yFract="0.31185962"
                           z3="2.5503"
                           zFract="0.30821098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59259"
                           xFract="0.18017286"
                           y3="4.44196"
                           yFract="0.50252774"
                           z3="3.9388"
                           zFract="0.47601514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07751"
                           xFract="0.00876886"
                           y3="2.90731"
                           yFract="0.32890974"
                           z3="5.28256"
                           zFract="0.63841235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22226"
                           xFract="0.1382767"
                           y3="4.31752"
                           yFract="0.48844959"
                           z3="6.81792"
                           zFract="0.82396495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03958"
                           xFract="0.00447776"
                           y3="5.80817"
                           yFract="0.65708978"
                           z3="8.26975"
                           zFract="0.99942272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52351"
                           xFract="0.1723577"
                           y3="7.24848"
                           yFract="0.8200349"
                           z3="1.20215"
                           zFract="0.14528323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30867"
                           xFract="0.03492045"
                           y3="6.22799"
                           yFract="0.70458485"
                           z3="2.88505"
                           zFract="0.34866647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78769"
                           xFract="0.20224491"
                           y3="7.59346"
                           yFract="0.85906318"
                           z3="4.45953"
                           zFract="0.53894684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15004"
                           xFract="0.01697432"
                           y3="6.15444"
                           yFract="0.69626399"
                           z3="5.35879"
                           zFract="0.64762496"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79395"
                           xFract="0.20295312"
                           y3="7.28265"
                           yFract="0.82390062"
                           z3="7.02059"
                           zFract="0.8484582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90606"
                           xFract="0.32876833"
                           y3="0.30632"
                           yFract="0.03465459"
                           z3="0.12192"
                           zFract="0.01473438"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.88415"
                           xFract="0.55255357"
                           y3="1.69361"
                           yFract="0.19160146"
                           z3="1.50176"
                           zFract="0.18149195"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98842"
                           xFract="0.33808588"
                           y3="8.81805"
                           yFract="0.99760347"
                           z3="2.69141"
                           zFract="0.32526453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32056"
                           xFract="0.48879351"
                           y3="1.60347"
                           yFract="0.18140374"
                           z3="4.13471"
                           zFract="0.49969142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8100"
                           xFract="0.31790087"
                           y3="0.31545"
                           yFract="0.03568748"
                           z3="5.87547"
                           zFract="0.7100672"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49334"
                           xFract="0.50834046"
                           y3="1.89912"
                           yFract="0.21485121"
                           z3="7.03339"
                           zFract="0.85000511"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.78837"
                           xFract="0.31545382"
                           y3="2.9605"
                           yFract="0.33492723"
                           z3="0.08976"
                           zFract="0.01084775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39682"
                           xFract="0.49742096"
                           y3="4.49002"
                           yFract="0.50796486"
                           z3="1.49342"
                           zFract="0.18048404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9979"
                           xFract="0.33915837"
                           y3="2.72815"
                           yFract="0.30864102"
                           z3="2.58021"
                           zFract="0.31182569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37317"
                           xFract="0.49474539"
                           y3="4.13226"
                           yFract="0.46749076"
                           z3="3.97559"
                           zFract="0.48046132"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.71615"
                           xFract="0.30728343"
                           y3="2.89432"
                           yFract="0.32744016"
                           z3="5.34678"
                           zFract="0.64617352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.51797"
                           xFract="0.5111269"
                           y3="4.1746"
                           yFract="0.47228077"
                           z3="6.88185"
                           zFract="0.83169108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.00413"
                           xFract="0.33986318"
                           y3="5.54571"
                           yFract="0.62739716"
                           z3="8.13169"
                           zFract="0.98273778"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.22606"
                           xFract="0.47810254"
                           y3="7.36978"
                           yFract="0.83375781"
                           z3="1.25088"
                           zFract="0.15117239"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06548"
                           xFract="0.34680383"
                           y3="6.07167"
                           yFract="0.68690006"
                           z3="2.90696"
                           zFract="0.35131435"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25306"
                           xFract="0.4811571"
                           y3="7.40908"
                           yFract="0.8382039"
                           z3="4.44068"
                           zFract="0.53666876"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.02513"
                           xFract="0.34223895"
                           y3="5.58985"
                           yFract="0.63239081"
                           z3="5.50786"
                           zFract="0.66564049"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.1748"
                           xFract="0.4723034"
                           y3="7.23994"
                           yFract="0.81906876"
                           z3="6.86099"
                           zFract="0.82917009"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81141"
                           xFract="0.65745633"
                           y3="8.82798"
                           yFract="0.99872687"
                           z3="7.94616"
                           zFract="0.96031596"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2082"
                           xFract="0.81547795"
                           y3="0.92047"
                           yFract="0.10413459"
                           z3="1.15651"
                           zFract="0.13976751"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80719"
                           xFract="0.65697891"
                           y3="8.70864"
                           yFract="0.9852257"
                           z3="3.03843"
                           zFract="0.36720288"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27306"
                           xFract="0.82281569"
                           y3="1.20837"
                           yFract="0.13670529"
                           z3="4.21019"
                           zFract="0.50881339"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76303"
                           xFract="0.651983"
                           y3="8.81193"
                           yFract="0.9969111"
                           z3="5.50639"
                           zFract="0.66546284"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29471"
                           xFract="0.825265"
                           y3="1.65853"
                           yFract="0.18763279"
                           z3="6.8304"
                           zFract="0.8254732"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14199"
                           xFract="0.6948555"
                           y3="3.12269"
                           yFract="0.35327611"
                           z3="0.19295"
                           zFract="0.02331855"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42828"
                           xFract="0.84037603"
                           y3="4.8173"
                           yFract="0.54499069"
                           z3="1.66577"
                           zFract="0.20131303"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10975"
                           xFract="0.69120812"
                           y3="2.93154"
                           yFract="0.33165093"
                           z3="2.86615"
                           zFract="0.34638235"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5372"
                           xFract="0.85269837"
                           y3="4.58251"
                           yFract="0.51842844"
                           z3="3.96236"
                           zFract="0.47886244"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05059"
                           xFract="0.68451524"
                           y3="3.24325"
                           yFract="0.3669153"
                           z3="5.3147"
                           zFract="0.64229656"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5364"
                           xFract="0.85260786"
                           y3="4.65154"
                           yFract="0.52623794"
                           z3="6.60078"
                           zFract="0.79772297"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94231"
                           xFract="0.6722653"
                           y3="5.64349"
                           yFract="0.63845921"
                           z3="8.1633"
                           zFract="0.98655794"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30338"
                           xFract="0.82624585"
                           y3="7.2605"
                           yFract="0.82139475"
                           z3="1.34753"
                           zFract="0.16285282"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70091"
                           xFract="0.64495524"
                           y3="5.96468"
                           yFract="0.67479607"
                           z3="2.83127"
                           zFract="0.342167"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30328"
                           xFract="0.82623454"
                           y3="7.27371"
                           yFract="0.82288922"
                           z3="4.11416"
                           zFract="0.4972079"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89459"
                           xFract="0.66686665"
                           y3="5.87978"
                           yFract="0.66519116"
                           z3="5.49443"
                           zFract="0.66401744"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36523"
                           xFract="0.83324306"
                           y3="7.07517"
                           yFract="0.800428"
                           z3="6.98039"
                           zFract="0.84359991"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s12;;s8s10s14;s15;s10s12s15s16;s1s13s16s17;s2;;s14s16;;s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s33s34;s18s31s34s35;s36;s9s20;s34;s9;s34s36s37s39;s40;s7s20s26s38;s7s9s43;s9s20s22s28s40s43s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s49s51s52;s5s37s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.589">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05847"
                           xFract="0.00661483"
                           y3="8.83899"
                           yFract="0.99997245"
                           z3="8.13761"
                           zFract="0.98345323"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30735"
                           xFract="0.1479031"
                           y3="1.41538"
                           yFract="0.16012474"
                           z3="1.46049"
                           zFract="0.17650436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7960"
                           xFract="0.99510891"
                           y3="8.49173"
                           yFract="0.96068624"
                           z3="2.84403"
                           zFract="0.34370909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45273"
                           xFract="0.16435022"
                           y3="1.52279"
                           yFract="0.17227625"
                           z3="3.85486"
                           zFract="0.46587076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67129"
                           xFract="0.98100022"
                           y3="8.75482"
                           yFract="0.99045013"
                           z3="5.67425"
                           zFract="0.68574919"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2979"
                           xFract="0.146834"
                           y3="1.71823"
                           yFract="0.19438676"
                           z3="6.99582"
                           zFract="0.84546467"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71481"
                           xFract="0.98592372"
                           y3="3.00617"
                           yFract="0.34009397"
                           z3="0.16439"
                           zFract="0.019867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47409"
                           xFract="0.16676672"
                           y3="4.44167"
                           yFract="0.50249493"
                           z3="1.5633"
                           zFract="0.18892924"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.54793"
                           xFract="0.96704426"
                           y3="2.74958"
                           yFract="0.31106543"
                           z3="2.56229"
                           zFract="0.30966001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5932"
                           xFract="0.18024187"
                           y3="4.43911"
                           yFract="0.50220531"
                           z3="3.91692"
                           zFract="0.47337088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08463"
                           xFract="0.00957436"
                           y3="2.90344"
                           yFract="0.32847192"
                           z3="5.28321"
                           zFract="0.6384909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2240"
                           xFract="0.13847355"
                           y3="4.31725"
                           yFract="0.48841905"
                           z3="6.82836"
                           zFract="0.82522666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03716"
                           xFract="0.00420398"
                           y3="5.81172"
                           yFract="0.6574914"
                           z3="0.00802"
                           zFract="0.00096924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5231"
                           xFract="0.17231132"
                           y3="7.23833"
                           yFract="0.81888661"
                           z3="1.2130"
                           zFract="0.14659449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31308"
                           xFract="0.03541936"
                           y3="6.21858"
                           yFract="0.70352028"
                           z3="2.88676"
                           zFract="0.34887313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79188"
                           xFract="0.20271893"
                           y3="7.58501"
                           yFract="0.85810721"
                           z3="4.45808"
                           zFract="0.5387716"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14571"
                           xFract="0.01648446"
                           y3="6.13624"
                           yFract="0.69420499"
                           z3="5.3403"
                           zFract="0.64539039"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78518"
                           xFract="0.20196095"
                           y3="7.27551"
                           yFract="0.82309286"
                           z3="7.01209"
                           zFract="0.84743095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90727"
                           xFract="0.32890522"
                           y3="0.32571"
                           yFract="0.03684822"
                           z3="0.12809"
                           zFract="0.01548004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.8830"
                           xFract="0.55242347"
                           y3="1.69535"
                           yFract="0.1917983"
                           z3="1.50192"
                           zFract="0.18151129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99784"
                           xFract="0.33915158"
                           y3="8.8160"
                           yFract="0.99737155"
                           z3="2.68024"
                           zFract="0.3239146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30997"
                           xFract="0.48759545"
                           y3="1.60921"
                           yFract="0.18205312"
                           z3="4.14022"
                           zFract="0.50035732"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79927"
                           xFract="0.31668696"
                           y3="0.32826"
                           yFract="0.0371367"
                           z3="5.8762"
                           zFract="0.71015542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49351"
                           xFract="0.50835969"
                           y3="1.89907"
                           yFract="0.21484555"
                           z3="7.01015"
                           zFract="0.84719649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.79515"
                           xFract="0.31622086"
                           y3="2.9479"
                           yFract="0.33350177"
                           z3="0.08618"
                           zFract="0.0104151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38928"
                           xFract="0.49656794"
                           y3="4.49425"
                           yFract="0.50844341"
                           z3="1.50342"
                           zFract="0.18169257"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98332"
                           xFract="0.3375089"
                           y3="2.72896"
                           yFract="0.30873265"
                           z3="2.57558"
                           zFract="0.31126614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37023"
                           xFract="0.49441278"
                           y3="4.1365"
                           yFract="0.46797044"
                           z3="3.98108"
                           zFract="0.4811248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72258"
                           xFract="0.30801087"
                           y3="2.8951"
                           yFract="0.3275284"
                           z3="5.3495"
                           zFract="0.64650224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.50893"
                           xFract="0.51010418"
                           y3="4.1797"
                           yFract="0.47285774"
                           z3="6.88711"
                           zFract="0.83232676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99851"
                           xFract="0.33922738"
                           y3="5.56275"
                           yFract="0.62932493"
                           z3="8.12746"
                           zFract="0.98222658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.24122"
                           xFract="0.47981762"
                           y3="7.36041"
                           yFract="0.83269777"
                           z3="1.2517"
                           zFract="0.15127149"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06416"
                           xFract="0.34665449"
                           y3="6.07741"
                           yFract="0.68754944"
                           z3="2.89429"
                           zFract="0.34978315"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25911"
                           xFract="0.48184155"
                           y3="7.40609"
                           yFract="0.83786564"
                           z3="4.44436"
                           zFract="0.5371135"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.01537"
                           xFract="0.34113478"
                           y3="5.59027"
                           yFract="0.63243832"
                           z3="5.5321"
                           zFract="0.66856996"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.18254"
                           xFract="0.47317904"
                           y3="7.23714"
                           yFract="0.81875199"
                           z3="6.8668"
                           zFract="0.82987224"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80598"
                           xFract="0.65684202"
                           y3="8.8378"
                           yFract="0.99983783"
                           z3="7.94047"
                           zFract="0.9596283"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21577"
                           xFract="0.81633436"
                           y3="0.91747"
                           yFract="0.1037952"
                           z3="1.16065"
                           zFract="0.14026784"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8024"
                           xFract="0.65643701"
                           y3="8.70761"
                           yFract="0.98510917"
                           z3="3.04166"
                           zFract="0.36759323"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2704"
                           xFract="0.82251476"
                           y3="1.19906"
                           yFract="0.13565203"
                           z3="4.2166"
                           zFract="0.50958806"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77213"
                           xFract="0.6530125"
                           y3="8.82359"
                           yFract="0.99823022"
                           z3="5.49785"
                           zFract="0.66443075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31165"
                           xFract="0.82718145"
                           y3="1.64734"
                           yFract="0.18636684"
                           z3="6.82426"
                           zFract="0.82473116"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.12574"
                           xFract="0.6930171"
                           y3="3.13454"
                           yFract="0.35461672"
                           z3="0.18228"
                           zFract="0.02202905"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42493"
                           xFract="0.83999704"
                           y3="4.82213"
                           yFract="0.54553712"
                           z3="1.65795"
                           zFract="0.20036796"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.11484"
                           xFract="0.69178397"
                           y3="2.93134"
                           yFract="0.3316283"
                           z3="2.86793"
                           zFract="0.34659747"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5365"
                           xFract="0.85261918"
                           y3="4.58927"
                           yFract="0.51919321"
                           z3="3.95792"
                           zFract="0.47832585"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05216"
                           xFract="0.68469285"
                           y3="3.23714"
                           yFract="0.36622406"
                           z3="5.30618"
                           zFract="0.64126689"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5410"
                           xFract="0.85312827"
                           y3="4.6507"
                           yFract="0.52614291"
                           z3="6.60751"
                           zFract="0.79853631"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94214"
                           xFract="0.67224607"
                           y3="5.66357"
                           yFract="0.6407309"
                           z3="8.18376"
                           zFract="0.98903059"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29749"
                           xFract="0.8255795"
                           y3="7.27463"
                           yFract="0.82299331"
                           z3="1.36635"
                           zFract="0.16512727"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70363"
                           xFract="0.64526296"
                           y3="5.9625"
                           yFract="0.67454944"
                           z3="2.83477"
                           zFract="0.34258999"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30679"
                           xFract="0.82663163"
                           y3="7.26991"
                           yFract="0.82245932"
                           z3="4.1050"
                           zFract="0.49610088"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90133"
                           xFract="0.66762916"
                           y3="5.87397"
                           yFract="0.66453386"
                           z3="5.49428"
                           zFract="0.66399931"/>
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                           id="a54"
                           x3="7.37502"
                           xFract="0.83435063"
                           y3="7.06017"
                           yFract="0.79873102"
                           z3="6.98936"
                           zFract="0.84468396"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s13;s8s10s14;s15;s10s12s15s16;s1s16s17;s2;;s14s16;;s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s33s34;s18s31s34s35;s36;s9s20;s34;s9;s34s36s37s39;s40;s7s20s26s38;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s5s39s41s51;s30s34s36s46s47s48s51s52;s5s37s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.590">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04574"
                           xFract="0.00517466"
                           y3="0.00672"
                           yFract="0.00076025"
                           z3="8.13591"
                           zFract="0.98324778"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.30356"
                           xFract="0.14747433"
                           y3="1.3987"
                           yFract="0.1582377"
                           z3="1.45278"
                           zFract="0.17557258"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80053"
                           xFract="0.9956214"
                           y3="8.49373"
                           yFract="0.9609125"
                           z3="2.84202"
                           zFract="0.34346617"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4599"
                           xFract="0.16516138"
                           y3="1.52201"
                           yFract="0.17218801"
                           z3="3.84949"
                           zFract="0.46522178"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67037"
                           xFract="0.98089614"
                           y3="8.7534"
                           yFract="0.99028949"
                           z3="5.66878"
                           zFract="0.68508813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30434"
                           xFract="0.14756257"
                           y3="1.72423"
                           yFract="0.19506556"
                           z3="6.98615"
                           zFract="0.84429603"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71999"
                           xFract="0.98650975"
                           y3="3.00982"
                           yFract="0.3405069"
                           z3="0.17625"
                           zFract="0.02130031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47413"
                           xFract="0.16677125"
                           y3="4.43651"
                           yFract="0.50191117"
                           z3="1.55958"
                           zFract="0.18847966"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.53116"
                           xFract="0.96514703"
                           y3="2.7428"
                           yFract="0.3102984"
                           z3="2.57538"
                           zFract="0.31124197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59298"
                           xFract="0.18021698"
                           y3="4.43565"
                           yFract="0.50181387"
                           z3="3.89563"
                           zFract="0.47079793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09059"
                           xFract="0.01024863"
                           y3="2.8996"
                           yFract="0.32803749"
                           z3="5.28334"
                           zFract="0.63850661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.22663"
                           xFract="0.13877108"
                           y3="4.31725"
                           yFract="0.48841905"
                           z3="6.83879"
                           zFract="0.82648715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0352"
                           xFract="0.00398225"
                           y3="5.81533"
                           yFract="0.65789981"
                           z3="0.02124"
                           zFract="0.00256691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52393"
                           xFract="0.17240522"
                           y3="7.22916"
                           yFract="0.81784919"
                           z3="1.22372"
                           zFract="0.14789003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31715"
                           xFract="0.03587981"
                           y3="6.20759"
                           yFract="0.70227696"
                           z3="2.88848"
                           zFract="0.34908099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79561"
                           xFract="0.20314092"
                           y3="7.5766"
                           yFract="0.85715577"
                           z3="4.45588"
                           zFract="0.53850573"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14202"
                           xFract="0.016067"
                           y3="6.11714"
                           yFract="0.69204417"
                           z3="5.32259"
                           zFract="0.64325009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77477"
                           xFract="0.20078325"
                           y3="7.26861"
                           yFract="0.82231225"
                           z3="7.00316"
                           zFract="0.84635173"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90948"
                           xFract="0.32915524"
                           y3="0.34479"
                           yFract="0.03900678"
                           z3="0.13377"
                           zFract="0.01616648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.87959"
                           xFract="0.55203769"
                           y3="1.69479"
                           yFract="0.19173495"
                           z3="1.50085"
                           zFract="0.18138198"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00752"
                           xFract="0.3402467"
                           y3="8.8143"
                           yFract="0.99717922"
                           z3="2.66908"
                           zFract="0.32256588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30043"
                           xFract="0.48651617"
                           y3="1.6138"
                           yFract="0.18257239"
                           z3="4.1464"
                           zFract="0.50110419"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78981"
                           xFract="0.31561673"
                           y3="0.34154"
                           yFract="0.0386391"
                           z3="5.87622"
                           zFract="0.71015784"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49406"
                           xFract="0.50842191"
                           y3="1.89711"
                           yFract="0.21462381"
                           z3="6.98612"
                           zFract="0.8442924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80246"
                           xFract="0.31704785"
                           y3="2.93574"
                           yFract="0.33212608"
                           z3="0.08291"
                           zFract="0.01001991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38176"
                           xFract="0.49571719"
                           y3="4.49759"
                           yFract="0.50882127"
                           z3="1.51292"
                           zFract="0.18284067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96842"
                           xFract="0.33582324"
                           y3="2.73071"
                           yFract="0.30893063"
                           z3="2.57042"
                           zFract="0.31064254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36653"
                           xFract="0.49399419"
                           y3="4.14222"
                           yFract="0.46861756"
                           z3="3.98692"
                           zFract="0.48183058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.72947"
                           xFract="0.30879035"
                           y3="2.8963"
                           yFract="0.32766416"
                           z3="5.3536"
                           zFract="0.64699773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.49954"
                           xFract="0.50904188"
                           y3="4.18591"
                           yFract="0.47356029"
                           z3="6.89209"
                           zFract="0.83292861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.99231"
                           xFract="0.33852596"
                           y3="5.57982"
                           yFract="0.63125609"
                           z3="8.12405"
                           zFract="0.98181447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.25766"
                           xFract="0.48167751"
                           y3="7.35082"
                           yFract="0.83161283"
                           z3="1.25163"
                           zFract="0.15126303"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.06217"
                           xFract="0.34642936"
                           y3="6.08273"
                           yFract="0.6881513"
                           z3="2.88114"
                           zFract="0.34819393"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26513"
                           xFract="0.48252261"
                           y3="7.40333"
                           yFract="0.83755339"
                           z3="4.4474"
                           zFract="0.53748089"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.0051"
                           xFract="0.33997292"
                           y3="5.59048"
                           yFract="0.63246208"
                           z3="5.55641"
                           zFract="0.6715079"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.19168"
                           xFract="0.47421306"
                           y3="7.23505"
                           yFract="0.81851554"
                           z3="6.8733"
                           zFract="0.83065778"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79938"
                           xFract="0.65609535"
                           y3="0.00739"
                           yFract="0.00083605"
                           z3="7.93478"
                           zFract="0.95894065"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22415"
                           xFract="0.8172824"
                           y3="0.91637"
                           yFract="0.10367075"
                           z3="1.1667"
                           zFract="0.140999"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79628"
                           xFract="0.65574464"
                           y3="8.70636"
                           yFract="0.98496776"
                           z3="3.04277"
                           zFract="0.36772738"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26905"
                           xFract="0.82236203"
                           y3="1.1913"
                           yFract="0.13477413"
                           z3="4.22273"
                           zFract="0.51032889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78128"
                           xFract="0.65404766"
                           y3="8.83531"
                           yFract="0.99955613"
                           z3="5.49079"
                           zFract="0.66357753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32876"
                           xFract="0.82911714"
                           y3="1.63603"
                           yFract="0.18508732"
                           z3="6.81807"
                           zFract="0.82398308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11035"
                           xFract="0.691276"
                           y3="3.14708"
                           yFract="0.3560354"
                           z3="0.17116"
                           zFract="0.02068517"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42194"
                           xFract="0.83965878"
                           y3="4.82586"
                           yFract="0.5459591"
                           z3="1.64895"
                           zFract="0.19928028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12089"
                           xFract="0.69246841"
                           y3="2.93186"
                           yFract="0.33168713"
                           z3="2.8697"
                           zFract="0.34681138"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53635"
                           xFract="0.85260221"
                           y3="4.59648"
                           yFract="0.52000889"
                           z3="3.9547"
                           zFract="0.4779367"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05425"
                           xFract="0.6849293"
                           y3="3.22947"
                           yFract="0.36535634"
                           z3="5.29839"
                           zFract="0.64032545"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54616"
                           xFract="0.85371203"
                           y3="4.64797"
                           yFract="0.52583406"
                           z3="6.61504"
                           zFract="0.79944633"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94082"
                           xFract="0.67209674"
                           y3="5.68432"
                           yFract="0.64307838"
                           z3="8.2050"
                           zFract="0.9915975"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.29116"
                           xFract="0.82486338"
                           y3="7.28914"
                           yFract="0.82463485"
                           z3="1.38487"
                           zFract="0.16736546"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70583"
                           xFract="0.64551185"
                           y3="5.96096"
                           yFract="0.67437522"
                           z3="2.83871"
                           zFract="0.34306615"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30984"
                           xFract="0.82697668"
                           y3="7.26596"
                           yFract="0.82201245"
                           z3="4.09675"
                           zFract="0.49510385"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90662"
                           xFract="0.66822762"
                           y3="5.86785"
                           yFract="0.6638415"
                           z3="5.49363"
                           zFract="0.66392076"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38485"
                           xFract="0.83546271"
                           y3="7.0473"
                           yFract="0.79727501"
                           z3="6.99783"
                           zFract="0.84570759"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;;s7;s8;s4s6s10;s6s11;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s2;;s14s16;;s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s34;s18s31s34s35;s24;s9s20;s34;s9;s34s36s39;s37s40;s7s20s26s38;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s5s39s41s46s51;s30s34s36s46s47s48s51s52;s5s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.591">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03328"
                           xFract="0.00376503"
                           y3="0.0125"
                           yFract="0.00141415"
                           z3="8.13401"
                           zFract="0.98301816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29911"
                           xFract="0.14697089"
                           y3="1.3816"
                           yFract="0.15630315"
                           z3="1.44453"
                           zFract="0.17457554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80614"
                           xFract="0.99625607"
                           y3="8.49825"
                           yFract="0.96142386"
                           z3="2.83951"
                           zFract="0.34316283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46628"
                           xFract="0.16588316"
                           y3="1.51972"
                           yFract="0.17192893"
                           z3="3.84531"
                           zFract="0.46471661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67059"
                           xFract="0.98092103"
                           y3="8.75172"
                           yFract="0.99009942"
                           z3="5.66303"
                           zFract="0.68439323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31009"
                           xFract="0.14821308"
                           y3="1.72989"
                           yFract="0.19570588"
                           z3="6.97645"
                           zFract="0.84312375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72447"
                           xFract="0.98701658"
                           y3="3.01392"
                           yFract="0.34097074"
                           z3="0.18801"
                           zFract="0.02272154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47396"
                           xFract="0.16675202"
                           y3="4.43144"
                           yFract="0.50133759"
                           z3="1.55479"
                           zFract="0.18790078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.51441"
                           xFract="0.96325207"
                           y3="2.7362"
                           yFract="0.30955173"
                           z3="2.58946"
                           zFract="0.31294358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59207"
                           xFract="0.18011403"
                           y3="4.43152"
                           yFract="0.50134664"
                           z3="3.87521"
                           zFract="0.46833011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09538"
                           xFract="0.01079053"
                           y3="2.89587"
                           yFract="0.32761551"
                           z3="5.28291"
                           zFract="0.63845465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23011"
                           xFract="0.13916478"
                           y3="4.3175"
                           yFract="0.48844733"
                           z3="6.84921"
                           zFract="0.82774644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03378"
                           xFract="0.0038216"
                           y3="5.81894"
                           yFract="0.65830821"
                           z3="0.03488"
                           zFract="0.00421535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52602"
                           xFract="0.17264167"
                           y3="7.22112"
                           yFract="0.81693961"
                           z3="1.23416"
                           zFract="0.14915173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32082"
                           xFract="0.036295"
                           y3="6.19517"
                           yFract="0.70087186"
                           z3="2.89012"
                           zFract="0.34927919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7989"
                           xFract="0.20351312"
                           y3="7.56827"
                           yFract="0.85621338"
                           z3="4.45295"
                           zFract="0.53815163"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13903"
                           xFract="0.01572874"
                           y3="6.09722"
                           yFract="0.68979058"
                           z3="5.30579"
                           zFract="0.64121976"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76274"
                           xFract="0.19942227"
                           y3="7.26212"
                           yFract="0.82157802"
                           z3="6.99383"
                           zFract="0.84522418"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91279"
                           xFract="0.3295297"
                           y3="0.36335"
                           yFract="0.04110651"
                           z3="0.13884"
                           zFract="0.01677921"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.87398"
                           xFract="0.55140301"
                           y3="1.69203"
                           yFract="0.19142271"
                           z3="1.4986"
                           zFract="0.18111006"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01744"
                           xFract="0.34136897"
                           y3="8.81296"
                           yFract="0.99702763"
                           z3="2.65799"
                           zFract="0.32122562"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29199"
                           xFract="0.48556133"
                           y3="1.61723"
                           yFract="0.18296043"
                           z3="4.15311"
                           zFract="0.50191511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78166"
                           xFract="0.31469471"
                           y3="0.35501"
                           yFract="0.04016298"
                           z3="5.87548"
                           zFract="0.71006841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49505"
                           xFract="0.50853391"
                           y3="1.89332"
                           yFract="0.21419504"
                           z3="6.9613"
                           zFract="0.84129283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81032"
                           xFract="0.31793707"
                           y3="2.92412"
                           yFract="0.33081149"
                           z3="0.07999"
                           zFract="0.00966702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37424"
                           xFract="0.49486644"
                           y3="4.50003"
                           yFract="0.50909731"
                           z3="1.52182"
                           zFract="0.18391626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95339"
                           xFract="0.33412286"
                           y3="2.73337"
                           yFract="0.30923156"
                           z3="2.56474"
                           zFract="0.3099561"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36207"
                           xFract="0.49348962"
                           y3="4.1494"
                           yFract="0.46942984"
                           z3="3.99307"
                           zFract="0.48257383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73669"
                           xFract="0.30960716"
                           y3="2.89807"
                           yFract="0.3278644"
                           z3="5.35902"
                           zFract="0.64765276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48993"
                           xFract="0.50795468"
                           y3="4.19323"
                           yFract="0.47438842"
                           z3="6.89676"
                           zFract="0.83349299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98556"
                           xFract="0.33776232"
                           y3="5.59677"
                           yFract="0.63317368"
                           z3="8.12165"
                           zFract="0.98152442"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.27535"
                           xFract="0.48367882"
                           y3="7.34112"
                           yFract="0.83051545"
                           z3="1.25061"
                           zFract="0.15113976"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05953"
                           xFract="0.34613069"
                           y3="6.08763"
                           yFract="0.68870564"
                           z3="2.86768"
                           zFract="0.34656726"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27104"
                           xFract="0.48319122"
                           y3="7.40076"
                           yFract="0.83726264"
                           z3="4.44986"
                           zFract="0.53777819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.99432"
                           xFract="0.33875335"
                           y3="5.59047"
                           yFract="0.63246095"
                           z3="5.58052"
                           zFract="0.67442166"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20215"
                           xFract="0.47539756"
                           y3="7.23377"
                           yFract="0.81837073"
                           z3="6.8804"
                           zFract="0.83151584"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79173"
                           xFract="0.65522989"
                           y3="0.01528"
                           yFract="0.00172866"
                           z3="7.92917"
                           zFract="0.95826267"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23315"
                           xFract="0.81830059"
                           y3="0.91726"
                           yFract="0.10377144"
                           z3="1.17463"
                           zFract="0.14195736"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78882"
                           xFract="0.65490068"
                           y3="8.70494"
                           yFract="0.98480711"
                           z3="3.04173"
                           zFract="0.36760169"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26911"
                           xFract="0.82236882"
                           y3="1.1852"
                           yFract="0.13408402"
                           z3="4.22842"
                           zFract="0.51101654"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79032"
                           xFract="0.65507037"
                           y3="0.00772"
                           yFract="0.00087338"
                           z3="5.48534"
                           zFract="0.66291889"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34595"
                           xFract="0.83106188"
                           y3="1.62474"
                           yFract="0.18381006"
                           z3="6.81192"
                           zFract="0.82323984"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09586"
                           xFract="0.68963672"
                           y3="3.1602"
                           yFract="0.35751969"
                           z3="0.15962"
                           zFract="0.01929053"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41929"
                           xFract="0.83935898"
                           y3="4.8284"
                           yFract="0.54624646"
                           z3="1.63889"
                           zFract="0.1980645"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.12773"
                           xFract="0.69324224"
                           y3="2.93306"
                           yFract="0.33182289"
                           z3="2.8714"
                           zFract="0.34701683"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53671"
                           xFract="0.85264294"
                           y3="4.60407"
                           yFract="0.52086756"
                           z3="3.95269"
                           zFract="0.47769379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05687"
                           xFract="0.6852257"
                           y3="3.22032"
                           yFract="0.36432118"
                           z3="5.29145"
                           zFract="0.63948673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55178"
                           xFract="0.85434783"
                           y3="4.6433"
                           yFract="0.52530573"
                           z3="6.6234"
                           zFract="0.80045666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93827"
                           xFract="0.67180825"
                           y3="5.70564"
                           yFract="0.64549036"
                           z3="8.2269"
                           zFract="0.99424418"/>
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                           id="a50"
                           x3="7.2844"
                           xFract="0.82409861"
                           y3="7.30392"
                           yFract="0.82630694"
                           z3="1.40302"
                           zFract="0.16955894"/>
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                           id="a51"
                           x3="5.70747"
                           xFract="0.64569739"
                           y3="5.96002"
                           yFract="0.67426887"
                           z3="2.8431"
                           zFract="0.34359669"/>
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                           id="a52"
                           x3="7.31243"
                           xFract="0.82726969"
                           y3="7.26188"
                           yFract="0.82155087"
                           z3="4.08945"
                           zFract="0.49422162"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91046"
                           xFract="0.66866205"
                           y3="5.86144"
                           yFract="0.66311632"
                           z3="5.49254"
                           zFract="0.66378903"/>
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                           id="a54"
                           x3="7.39468"
                           xFract="0.8365748"
                           y3="7.03669"
                           yFract="0.79607468"
                           z3="7.00569"
                           zFract="0.84665749"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;;s7;s8;s4s6s10;s6s11;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s2;;s14s16;;s4s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s34;s18s31s34s35;s24;s9s20;s34;s9;s22s37s40;s37s40s41;s7s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s46s47;s30s36s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s5s39s46s50s51;s30s34s36s46s47s48s51s52;s5s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.592">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02124"
                           xFract="0.00240292"
                           y3="0.01699"
                           yFract="0.00192211"
                           z3="8.1318"
                           zFract="0.98275108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.29387"
                           xFract="0.14637808"
                           y3="1.36425"
                           yFract="0.15434031"
                           z3="1.43592"
                           zFract="0.173535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81287"
                           xFract="0.99701744"
                           y3="8.50519"
                           yFract="0.962209"
                           z3="2.8366"
                           zFract="0.34281115"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47184"
                           xFract="0.16651218"
                           y3="1.51588"
                           yFract="0.17149451"
                           z3="3.84237"
                           zFract="0.4643613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67202"
                           xFract="0.98108281"
                           y3="8.74966"
                           yFract="0.98986637"
                           z3="5.65701"
                           zFract="0.68366569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31495"
                           xFract="0.1487629"
                           y3="1.73523"
                           yFract="0.19631001"
                           z3="6.9669"
                           zFract="0.84196961"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72819"
                           xFract="0.98743743"
                           y3="3.01839"
                           yFract="0.34147644"
                           z3="0.19964"
                           zFract="0.02412706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4736"
                           xFract="0.16671129"
                           y3="4.42647"
                           yFract="0.50077532"
                           z3="1.54878"
                           zFract="0.18717445"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.49792"
                           xFract="0.96138653"
                           y3="2.72973"
                           yFract="0.30881976"
                           z3="2.6044"
                           zFract="0.31474912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59059"
                           xFract="0.1799466"
                           y3="4.42665"
                           yFract="0.50079569"
                           z3="3.85594"
                           zFract="0.46600128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09901"
                           xFract="0.0112012"
                           y3="2.89234"
                           yFract="0.32721616"
                           z3="5.28186"
                           zFract="0.63832775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23438"
                           xFract="0.13964786"
                           y3="4.31799"
                           yFract="0.48850276"
                           z3="6.85963"
                           zFract="0.82900573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03294"
                           xFract="0.00372657"
                           y3="5.82255"
                           yFract="0.65871662"
                           z3="0.04891"
                           zFract="0.00591091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52939"
                           xFract="0.17302292"
                           y3="7.21438"
                           yFract="0.8161771"
                           z3="1.24417"
                           zFract="0.15036147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32398"
                           xFract="0.0366525"
                           y3="6.18152"
                           yFract="0.69932761"
                           z3="2.89158"
                           zFract="0.34945564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8018"
                           xFract="0.2038412"
                           y3="7.56008"
                           yFract="0.85528683"
                           z3="4.44931"
                           zFract="0.53771172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13678"
                           xFract="0.01547419"
                           y3="6.07656"
                           yFract="0.68745327"
                           z3="5.29003"
                           zFract="0.63931512"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74911"
                           xFract="0.19788028"
                           y3="7.2562"
                           yFract="0.82090828"
                           z3="6.98415"
                           zFract="0.84405432"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9173"
                           xFract="0.33003993"
                           y3="0.38116"
                           yFract="0.04312139"
                           z3="0.14318"
                           zFract="0.01730371"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.86631"
                           xFract="0.55053529"
                           y3="1.68718"
                           yFract="0.19087402"
                           z3="1.49522"
                           zFract="0.18070157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0276"
                           xFract="0.34251839"
                           y3="8.81195"
                           yFract="0.99691336"
                           z3="2.64705"
                           zFract="0.31990349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28469"
                           xFract="0.48473547"
                           y3="1.61948"
                           yFract="0.18321498"
                           z3="4.16022"
                           zFract="0.50277438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77485"
                           xFract="0.31392428"
                           y3="0.36839"
                           yFract="0.04167669"
                           z3="5.87393"
                           zFract="0.70988109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49651"
                           xFract="0.50869909"
                           y3="1.88781"
                           yFract="0.21357169"
                           z3="6.93573"
                           zFract="0.83820263"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81874"
                           xFract="0.31888964"
                           y3="2.91312"
                           yFract="0.32956704"
                           z3="0.07745"
                           zFract="0.00936005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3667"
                           xFract="0.49401342"
                           y3="4.50154"
                           yFract="0.50926814"
                           z3="1.53003"
                           zFract="0.18490846"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9384"
                           xFract="0.33242701"
                           y3="2.73691"
                           yFract="0.30963205"
                           z3="2.55854"
                           zFract="0.30920681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35685"
                           xFract="0.49289907"
                           y3="4.15802"
                           yFract="0.47040504"
                           z3="3.9995"
                           zFract="0.48335091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74408"
                           xFract="0.31044321"
                           y3="2.90053"
                           yFract="0.32814271"
                           z3="5.3657"
                           zFract="0.64846005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.48022"
                           xFract="0.50685617"
                           y3="4.20159"
                           yFract="0.4753342"
                           z3="6.90113"
                           zFract="0.83402112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97833"
                           xFract="0.33694437"
                           y3="5.61344"
                           yFract="0.63505959"
                           z3="8.12043"
                           zFract="0.98137698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.29424"
                           xFract="0.48581588"
                           y3="7.33142"
                           yFract="0.82941807"
                           z3="1.24862"
                           zFract="0.15089927"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05627"
                           xFract="0.34576188"
                           y3="6.0921"
                           yFract="0.68921134"
                           z3="2.85403"
                           zFract="0.34491761"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27677"
                           xFract="0.48383946"
                           y3="7.39833"
                           yFract="0.83698773"
                           z3="4.45178"
                           zFract="0.53801023"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.98302"
                           xFract="0.33747496"
                           y3="5.59026"
                           yFract="0.63243719"
                           z3="5.60417"
                           zFract="0.67727983"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21387"
                           xFract="0.47672346"
                           y3="7.23336"
                           yFract="0.81832435"
                           z3="6.88802"
                           zFract="0.83243674"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78317"
                           xFract="0.65426148"
                           y3="0.02227"
                           yFract="0.00251945"
                           z3="7.92374"
                           zFract="0.95760644"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24253"
                           xFract="0.81936177"
                           y3="0.9202"
                           yFract="0.10410405"
                           z3="1.1844"
                           zFract="0.1431381"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78003"
                           xFract="0.65390625"
                           y3="8.70341"
                           yFract="0.98463402"
                           z3="3.03858"
                           zFract="0.367221"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27065"
                           xFract="0.82254304"
                           y3="1.18086"
                           yFract="0.13359303"
                           z3="4.23347"
                           zFract="0.51162685"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.7991"
                           xFract="0.65606367"
                           y3="0.01911"
                           yFract="0.00216195"
                           z3="5.4816"
                           zFract="0.6624669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36313"
                           xFract="0.83300549"
                           y3="1.6136"
                           yFract="0.18254977"
                           z3="6.80594"
                           zFract="0.82251714"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08235"
                           xFract="0.68810831"
                           y3="3.17375"
                           yFract="0.35905263"
                           z3="0.14769"
                           zFract="0.01784876"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41699"
                           xFract="0.83909877"
                           y3="4.82968"
                           yFract="0.54639127"
                           z3="1.62793"
                           zFract="0.19673995"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13511"
                           xFract="0.69407715"
                           y3="2.9349"
                           yFract="0.33203105"
                           z3="2.87292"
                           zFract="0.34720052"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53754"
                           xFract="0.85273684"
                           y3="4.61191"
                           yFract="0.52175452"
                           z3="3.95187"
                           zFract="0.47759469"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05999"
                           xFract="0.68557868"
                           y3="3.20978"
                           yFract="0.36312877"
                           z3="5.28547"
                           zFract="0.63876403"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55776"
                           xFract="0.85502436"
                           y3="4.63668"
                           yFract="0.5245568"
                           z3="6.6326"
                           zFract="0.80156851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93441"
                           xFract="0.67137156"
                           y3="5.72743"
                           yFract="0.6479555"
                           z3="8.24931"
                           zFract="0.99695249"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27723"
                           xFract="0.82328745"
                           y3="7.31887"
                           yFract="0.82799826"
                           z3="1.42073"
                           zFract="0.17169925"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70851"
                           xFract="0.64581505"
                           y3="5.95965"
                           yFract="0.67422701"
                           z3="2.84792"
                           zFract="0.3441792"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31455"
                           xFract="0.82750953"
                           y3="7.25775"
                           yFract="0.82108364"
                           z3="4.08311"
                           zFract="0.49345542"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91291"
                           xFract="0.66893922"
                           y3="5.85474"
                           yFract="0.66235834"
                           z3="5.49108"
                           zFract="0.66361258"/>
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                           id="a54"
                           x3="7.40448"
                           xFract="0.83768349"
                           y3="7.02844"
                           yFract="0.79514134"
                           z3="7.01285"
                           zFract="0.8475228"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.593">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.00973"
                           xFract="0.00110077"
                           y3="0.02011"
                           yFract="0.00227508"
                           z3="8.1292"
                           zFract="0.98243686"/>
                     <atom elementType="Cu"
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                           x3="1.28773"
                           xFract="0.14568345"
                           y3="1.34684"
                           yFract="0.15237068"
                           z3="1.42711"
                           zFract="0.17247029"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82073"
                           xFract="0.99790666"
                           y3="8.51438"
                           yFract="0.96324868"
                           z3="2.83336"
                           zFract="0.34241959"/>
                     <atom elementType="Cu"
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                           x3="1.47656"
                           xFract="0.16704616"
                           y3="1.51051"
                           yFract="0.17088699"
                           z3="3.84068"
                           zFract="0.46415706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67475"
                           xFract="0.98139166"
                           y3="8.74711"
                           yFract="0.98957789"
                           z3="5.65074"
                           zFract="0.68290794"/>
                     <atom elementType="Cu"
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                           x3="1.31877"
                           xFract="0.14919506"
                           y3="1.74025"
                           yFract="0.19687793"
                           z3="6.95768"
                           zFract="0.84085535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73112"
                           xFract="0.98776891"
                           y3="3.02315"
                           yFract="0.34201495"
                           z3="0.21108"
                           zFract="0.02550962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47307"
                           xFract="0.16665133"
                           y3="4.42161"
                           yFract="0.5002255"
                           z3="1.54144"
                           zFract="0.18628739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.48195"
                           xFract="0.95957981"
                           y3="2.72336"
                           yFract="0.30809911"
                           z3="2.62009"
                           zFract="0.3166453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58868"
                           xFract="0.17973052"
                           y3="4.42097"
                           yFract="0.5001531"
                           z3="3.83809"
                           zFract="0.46384405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10148"
                           xFract="0.01148063"
                           y3="2.88911"
                           yFract="0.32685074"
                           z3="5.28016"
                           zFract="0.6381223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.23935"
                           xFract="0.14021012"
                           y3="4.31866"
                           yFract="0.48857856"
                           z3="6.87005"
                           zFract="0.83026501"/>
                     <atom elementType="Cu"
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                           x3="0.03274"
                           xFract="0.00370394"
                           y3="5.82613"
                           yFract="0.65912163"
                           z3="0.06328"
                           zFract="0.00764757"/>
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                           xFract="0.17354672"
                           y3="7.20908"
                           yFract="0.8155775"
                           z3="1.25363"
                           zFract="0.15150474"/>
                     <atom elementType="Cu"
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                           x3="0.32655"
                           xFract="0.03694325"
                           y3="6.16685"
                           yFract="0.69766796"
                           z3="2.89274"
                           zFract="0.34959583"/>
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                           xFract="0.20412517"
                           y3="7.55209"
                           yFract="0.85438291"
                           z3="4.44498"
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                           xFract="0.01531241"
                           y3="6.05525"
                           yFract="0.68504243"
                           z3="5.27549"
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                           xFract="0.19615954"
                           y3="7.2510"
                           yFract="0.82032"
                           z3="6.97416"
                           zFract="0.842847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92314"
                           xFract="0.33070062"
                           y3="0.39803"
                           yFract="0.04502992"
                           z3="0.14667"
                           zFract="0.01772549"/>
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                           xFract="0.54944923"
                           y3="1.68041"
                           yFract="0.19010811"
                           z3="1.49078"
                           zFract="0.18016499"/>
                     <atom elementType="Cu"
                           id="a21"
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                           xFract="0.34369383"
                           y3="8.81124"
                           yFract="0.99683304"
                           z3="2.63632"
                           zFract="0.31860674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27855"
                           xFract="0.48404084"
                           y3="1.62058"
                           yFract="0.18333943"
                           z3="4.16755"
                           zFract="0.50366023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76942"
                           xFract="0.31330997"
                           y3="0.38142"
                           yFract="0.0431508"
                           z3="5.87151"
                           zFract="0.70958862"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.50892309"
                           y3="1.88071"
                           yFract="0.21276845"
                           z3="6.90947"
                           zFract="0.83502903"/>
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                           xFract="0.3199067"
                           y3="2.90284"
                           yFract="0.32840404"
                           z3="0.07531"
                           zFract="0.00910143"/>
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                           xFract="0.49316267"
                           y3="4.5021"
                           yFract="0.50933149"
                           z3="1.53748"
                           zFract="0.18580882"/>
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                           id="a27"
                           x3="2.92363"
                           xFract="0.33075605"
                           y3="2.74125"
                           yFract="0.31012304"
                           z3="2.55189"
                           zFract="0.30840314"/>
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                           xFract="0.49222707"
                           y3="4.1680"
                           yFract="0.4715341"
                           z3="4.0062"
                           zFract="0.48416062"/>
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                           xFract="0.31128491"
                           y3="2.90382"
                           yFract="0.32851491"
                           z3="5.37357"
                           zFract="0.64941116"/>
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                           xFract="0.50575992"
                           y3="4.2109"
                           yFract="0.47638746"
                           z3="6.90519"
                           zFract="0.83451178"/>
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                           xFract="0.33607778"
                           y3="5.62974"
                           yFract="0.63690364"
                           z3="8.12054"
                           zFract="0.98139027"/>
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                           y3="7.32183"
                           yFract="0.82833314"
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                           yFract="0.6896684"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;;;s7;s8;s4s6s10;s6s11;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s34;s18s31s34s35;s24;s9s20;s32s34;s9;s22s24s37s40;s37s40s41;s7s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s30s36s48;s3s39s44;s26s28s32s33s34s44s46s50;s3s5s39s46s50s51;s30s34s36s46s47s48s51s52;s5s48s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.594">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83808"
                           xFract="0.9998695"
                           y3="0.02178"
                           yFract="0.00246401"
                           z3="8.12614"
                           zFract="0.98206705"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28061"
                           xFract="0.14487795"
                           y3="1.32953"
                           yFract="0.15041236"
                           z3="1.41829"
                           zFract="0.17140437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82969"
                           xFract="0.99892032"
                           y3="8.5256"
                           yFract="0.96451802"
                           z3="2.82989"
                           zFract="0.34200023"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48045"
                           xFract="0.16748624"
                           y3="1.50362"
                           yFract="0.17010751"
                           z3="3.84027"
                           zFract="0.46410751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67884"
                           xFract="0.98185437"
                           y3="8.74398"
                           yFract="0.98922378"
                           z3="5.64422"
                           zFract="0.68211998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32138"
                           xFract="0.14949034"
                           y3="1.74497"
                           yFract="0.19741191"
                           z3="6.94899"
                           zFract="0.83980514"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73322"
                           xFract="0.98800648"
                           y3="3.02811"
                           yFract="0.34257608"
                           z3="0.22228"
                           zFract="0.02686317"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47238"
                           xFract="0.16657327"
                           y3="4.4169"
                           yFract="0.49969265"
                           z3="1.53266"
                           zFract="0.1852263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.46678"
                           xFract="0.9578636"
                           y3="2.71709"
                           yFract="0.30738978"
                           z3="2.63639"
                           zFract="0.3186152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58646"
                           xFract="0.17947936"
                           y3="4.41443"
                           yFract="0.49941321"
                           z3="3.8219"
                           zFract="0.46188745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10281"
                           xFract="0.0116311"
                           y3="2.88626"
                           yFract="0.32652831"
                           z3="5.27778"
                           zFract="0.63783467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.24494"
                           xFract="0.14084253"
                           y3="4.3195"
                           yFract="0.48867359"
                           z3="6.88048"
                           zFract="0.83152551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03323"
                           xFract="0.00375938"
                           y3="5.8297"
                           yFract="0.65952551"
                           z3="0.07793"
                           zFract="0.00941806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53988"
                           xFract="0.17420968"
                           y3="7.20536"
                           yFract="0.81515665"
                           z3="1.26243"
                           zFract="0.15256824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32845"
                           xFract="0.0371582"
                           y3="6.15143"
                           yFract="0.69592346"
                           z3="2.89344"
                           zFract="0.34968042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80645"
                           xFract="0.20436727"
                           y3="7.54434"
                           yFract="0.85350613"
                           z3="4.43999"
                           zFract="0.53658537"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13477"
                           xFract="0.0152468"
                           y3="6.03342"
                           yFract="0.68257276"
                           z3="5.26231"
                           zFract="0.63596508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71717"
                           xFract="0.19426684"
                           y3="7.24667"
                           yFract="0.81983014"
                           z3="6.96388"
                           zFract="0.84160463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93039"
                           xFract="0.33152083"
                           y3="0.41376"
                           yFract="0.04680949"
                           z3="0.14921"
                           zFract="0.01803245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.84538"
                           xFract="0.54816744"
                           y3="1.67191"
                           yFract="0.18914649"
                           z3="1.48535"
                           zFract="0.17950876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04862"
                           xFract="0.34489642"
                           y3="8.81081"
                           yFract="0.99678439"
                           z3="2.62588"
                           zFract="0.31734504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27357"
                           xFract="0.48347744"
                           y3="1.62056"
                           yFract="0.18333716"
                           z3="4.17496"
                           zFract="0.50455575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76537"
                           xFract="0.31285179"
                           y3="0.3938"
                           yFract="0.04455137"
                           z3="5.86818"
                           zFract="0.70918618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50102"
                           xFract="0.50920931"
                           y3="1.87221"
                           yFract="0.21180683"
                           z3="6.88262"
                           zFract="0.83178413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83728"
                           xFract="0.32098711"
                           y3="2.89334"
                           yFract="0.32732929"
                           z3="0.07355"
                           zFract="0.00888873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3517"
                           xFract="0.49231644"
                           y3="4.50169"
                           yFract="0.50928511"
                           z3="1.54409"
                           zFract="0.18660765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90925"
                           xFract="0.32912922"
                           y3="2.74628"
                           yFract="0.3106921"
                           z3="2.54484"
                           zFract="0.30755113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3443"
                           xFract="0.49147927"
                           y3="4.17926"
                           yFract="0.47280796"
                           z3="4.01315"
                           zFract="0.48500055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75888"
                           xFract="0.31211756"
                           y3="2.90802"
                           yFract="0.32899006"
                           z3="5.38252"
                           zFract="0.6504928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.46097"
                           xFract="0.50467838"
                           y3="4.22107"
                           yFract="0.47753801"
                           z3="6.90892"
                           zFract="0.83496256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96264"
                           xFract="0.33516933"
                           y3="5.64558"
                           yFract="0.63869565"
                           z3="8.12213"
                           zFract="0.98158243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33532"
                           xFract="0.49046334"
                           y3="7.3125"
                           yFract="0.82727761"
                           z3="1.24175"
                           zFract="0.15006901"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0481"
                           xFract="0.34483759"
                           y3="6.09974"
                           yFract="0.69007567"
                           z3="2.8268"
                           zFract="0.34162679"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28743"
                           xFract="0.48504545"
                           y3="7.3937"
                           yFract="0.83646393"
                           z3="4.45428"
                           zFract="0.53831236"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95899"
                           xFract="0.3347564"
                           y3="5.58935"
                           yFract="0.63233424"
                           z3="5.64908"
                           zFract="0.68270733"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.24052"
                           xFract="0.47973843"
                           y3="7.23525"
                           yFract="0.81853817"
                           z3="6.90437"
                           zFract="0.83441268"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76403"
                           xFract="0.65209613"
                           y3="0.03392"
                           yFract="0.00383744"
                           z3="7.91393"
                           zFract="0.95642087"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26156"
                           xFract="0.82151467"
                           y3="0.9324"
                           yFract="0.10548426"
                           z3="1.20913"
                           zFract="0.14612679"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75872"
                           xFract="0.6514954"
                           y3="8.70028"
                           yFract="0.98427992"
                           z3="3.02621"
                           zFract="0.36572606"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27832"
                           xFract="0.82341076"
                           y3="1.17758"
                           yFract="0.13322196"
                           z3="4.24099"
                           zFract="0.51253566"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81525"
                           xFract="0.65789075"
                           y3="0.04047"
                           yFract="0.00457845"
                           z3="5.4795"
                           zFract="0.6622131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39711"
                           xFract="0.83684971"
                           y3="1.59231"
                           yFract="0.18014119"
                           z3="6.79488"
                           zFract="0.82118051"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05833"
                           xFract="0.68539088"
                           y3="3.20161"
                           yFract="0.36220448"
                           z3="0.12287"
                           zFract="0.01484919"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41332"
                           xFract="0.83868358"
                           y3="4.82821"
                           yFract="0.54622496"
                           z3="1.60403"
                           zFract="0.19385157"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.15031"
                           xFract="0.69579676"
                           y3="2.94022"
                           yFract="0.33263291"
                           z3="2.87503"
                           zFract="0.34745552"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54023"
                           xFract="0.85304116"
                           y3="4.6279"
                           yFract="0.5235635"
                           z3="3.95353"
                           zFract="0.47779531"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06764"
                           xFract="0.68644414"
                           y3="3.18498"
                           yFract="0.3603231"
                           z3="5.27678"
                           zFract="0.63771382"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5704"
                           xFract="0.85645435"
                           y3="4.61775"
                           yFract="0.52241521"
                           z3="6.65355"
                           zFract="0.80410037"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92273"
                           xFract="0.67005018"
                           y3="5.77205"
                           yFract="0.65300345"
                           z3="0.02048"
                           zFract="0.00247507"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.26179"
                           xFract="0.82154069"
                           y3="7.34886"
                           yFract="0.83139109"
                           z3="1.45451"
                           zFract="0.17578166"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70875"
                           xFract="0.6458422"
                           y3="5.96036"
                           yFract="0.67430734"
                           z3="2.85876"
                           zFract="0.34548925"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31747"
                           xFract="0.82783988"
                           y3="7.24972"
                           yFract="0.82017519"
                           z3="4.0734"
                           zFract="0.49228193"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91387"
                           xFract="0.66904783"
                           y3="5.84052"
                           yFract="0.6607496"
                           z3="5.4873"
                           zFract="0.66315576"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4238"
                           xFract="0.8398692"
                           y3="7.01908"
                           yFract="0.79408243"
                           z3="7.02461"
                           zFract="0.84894403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a43" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s13;s8s10s14;s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s34;s18s31s34s35;s24;s9s20;s32s34;s9;s22s24s37s40;s1s37s40s41;s7s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s3s39s44s49;s26s28s32s33s34s44s46s50;s3s5s39s46s50s51;s30s34s36s46s47s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.595">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82787"
                           xFract="0.99871442"
                           y3="0.02194"
                           yFract="0.00248212"
                           z3="8.12257"
                           zFract="0.9816356"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27248"
                           xFract="0.14395818"
                           y3="1.3125"
                           yFract="0.14848573"
                           z3="1.40958"
                           zFract="0.17035174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00048"
                           xFract="0.0000543"
                           y3="8.53861"
                           yFract="0.96598987"
                           z3="2.8263"
                           zFract="0.34156637"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48356"
                           xFract="0.16783808"
                           y3="1.49526"
                           yFract="0.16916173"
                           z3="3.84115"
                           zFract="0.46421386"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68433"
                           xFract="0.98247546"
                           y3="8.74017"
                           yFract="0.98879275"
                           z3="5.63745"
                           zFract="0.68130181"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32264"
                           xFract="0.14963288"
                           y3="1.74939"
                           yFract="0.19791196"
                           z3="6.94101"
                           zFract="0.83884073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73445"
                           xFract="0.98814563"
                           y3="3.03317"
                           yFract="0.34314853"
                           z3="0.23317"
                           zFract="0.02817926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47156"
                           xFract="0.1664805"
                           y3="4.41236"
                           yFract="0.49917903"
                           z3="1.52239"
                           zFract="0.18398515"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.45269"
                           xFract="0.95626957"
                           y3="2.71091"
                           yFract="0.30669062"
                           z3="2.65316"
                           zFract="0.32064191"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58402"
                           xFract="0.17920332"
                           y3="4.40695"
                           yFract="0.49856699"
                           z3="3.80759"
                           zFract="0.46015804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10304"
                           xFract="0.01165712"
                           y3="2.88389"
                           yFract="0.32626019"
                           z3="5.2747"
                           zFract="0.63746244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25105"
                           xFract="0.14153377"
                           y3="4.32043"
                           yFract="0.48877881"
                           z3="6.89093"
                           zFract="0.83278842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03442"
                           xFract="0.003894"
                           y3="5.83327"
                           yFract="0.65992939"
                           z3="0.09277"
                           zFract="0.01121152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5469"
                           xFract="0.17500386"
                           y3="7.20334"
                           yFract="0.81492813"
                           z3="1.27048"
                           zFract="0.15354111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32961"
                           xFract="0.03728943"
                           y3="6.13553"
                           yFract="0.69412467"
                           z3="2.89355"
                           zFract="0.34969372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80825"
                           xFract="0.20457091"
                           y3="7.53688"
                           yFract="0.85266217"
                           z3="4.43436"
                           zFract="0.53590497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13511"
                           xFract="0.01528526"
                           y3="6.01119"
                           yFract="0.68005784"
                           z3="5.25068"
                           zFract="0.63455956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69895"
                           xFract="0.19220558"
                           y3="7.24332"
                           yFract="0.81945114"
                           z3="6.95338"
                           zFract="0.84033568"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93912"
                           xFract="0.33250847"
                           y3="0.42817"
                           yFract="0.04843972"
                           z3="0.15068"
                           zFract="0.01821011"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.8325"
                           xFract="0.5467103"
                           y3="1.66188"
                           yFract="0.18801178"
                           z3="1.47902"
                           zFract="0.17874376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05947"
                           xFract="0.3461239"
                           y3="8.81065"
                           yFract="0.99676629"
                           z3="2.61578"
                           zFract="0.31612443"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26977"
                           xFract="0.48304754"
                           y3="1.61946"
                           yFract="0.18321272"
                           z3="4.18227"
                           zFract="0.50543918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76271"
                           xFract="0.31255086"
                           y3="0.40528"
                           yFract="0.04585013"
                           z3="5.86387"
                           zFract="0.70866531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50415"
                           xFract="0.50956341"
                           y3="1.86251"
                           yFract="0.21070945"
                           z3="6.85528"
                           zFract="0.82848002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84739"
                           xFract="0.32213087"
                           y3="2.88468"
                           yFract="0.32634956"
                           z3="0.07215"
                           zFract="0.00871953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34429"
                           xFract="0.49147814"
                           y3="4.50032"
                           yFract="0.50913012"
                           z3="1.5498"
                           zFract="0.18729772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89539"
                           xFract="0.32756121"
                           y3="2.75187"
                           yFract="0.31132451"
                           z3="2.53748"
                           zFract="0.30666165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33709"
                           xFract="0.49066359"
                           y3="4.1917"
                           yFract="0.47421533"
                           z3="4.02034"
                           zFract="0.48586948"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76604"
                           xFract="0.31292759"
                           y3="2.91323"
                           yFract="0.32957948"
                           z3="5.39246"
                           zFract="0.65169407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.45164"
                           xFract="0.50362285"
                           y3="4.23196"
                           yFract="0.47877002"
                           z3="6.91233"
                           zFract="0.83537467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95432"
                           xFract="0.33422808"
                           y3="5.66091"
                           yFract="0.64042996"
                           z3="8.12529"
                           zFract="0.98196432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35727"
                           xFract="0.49294659"
                           y3="7.30354"
                           yFract="0.82626395"
                           z3="1.23695"
                           zFract="0.14948891"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04329"
                           xFract="0.34429343"
                           y3="6.10289"
                           yFract="0.69043204"
                           z3="2.81347"
                           zFract="0.34001582"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29223"
                           xFract="0.48558848"
                           y3="7.39143"
                           yFract="0.83620712"
                           z3="4.45498"
                           zFract="0.53839696"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94634"
                           xFract="0.33332528"
                           y3="5.58876"
                           yFract="0.63226749"
                           z3="5.66983"
                           zFract="0.68521502"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25518"
                           xFract="0.48139694"
                           y3="7.23754"
                           yFract="0.81879724"
                           z3="6.91285"
                           zFract="0.83543751"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75383"
                           xFract="0.65094219"
                           y3="0.03874"
                           yFract="0.00438273"
                           z3="7.90985"
                           zFract="0.95592779"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27082"
                           xFract="0.82256227"
                           y3="0.9417"
                           yFract="0.10653639"
                           z3="1.22389"
                           zFract="0.14791058"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.74639"
                           xFract="0.65010049"
                           y3="8.69882"
                           yFract="0.98411474"
                           z3="3.01724"
                           zFract="0.36464201"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28442"
                           xFract="0.82410087"
                           y3="1.17859"
                           yFract="0.13333622"
                           z3="4.24313"
                           zFract="0.51279429"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82238"
                           xFract="0.65869739"
                           y3="0.05013"
                           yFract="0.00567131"
                           z3="5.48114"
                           zFract="0.6624113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41369"
                           xFract="0.83872544"
                           y3="1.5824"
                           yFract="0.17902005"
                           z3="6.7900"
                           zFract="0.82059074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04783"
                           xFract="0.68420299"
                           y3="3.21559"
                           yFract="0.36378607"
                           z3="0.11014"
                           zFract="0.01331073"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41188"
                           xFract="0.83852067"
                           y3="4.82537"
                           yFract="0.54590367"
                           z3="1.5915"
                           zFract="0.19233729"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1575"
                           xFract="0.69661018"
                           y3="2.94356"
                           yFract="0.33301078"
                           z3="2.87539"
                           zFract="0.34749903"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54186"
                           xFract="0.85322557"
                           y3="4.63576"
                           yFract="0.52445271"
                           z3="3.95585"
                           zFract="0.47807568"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07208"
                           xFract="0.68694644"
                           y3="3.17098"
                           yFract="0.35873925"
                           z3="5.27419"
                           zFract="0.63740081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57683"
                           xFract="0.85718179"
                           y3="4.60558"
                           yFract="0.52103839"
                           z3="6.6653"
                           zFract="0.8055204"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91498"
                           xFract="0.66917341"
                           y3="5.79465"
                           yFract="0.65556024"
                           z3="0.04338"
                           zFract="0.0052426"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2536"
                           xFract="0.82061414"
                           y3="7.36369"
                           yFract="0.83306884"
                           z3="1.47044"
                           zFract="0.17770684"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70794"
                           xFract="0.64575056"
                           y3="5.96131"
                           yFract="0.67441481"
                           z3="2.86471"
                           zFract="0.34620832"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31836"
                           xFract="0.82794057"
                           y3="7.24603"
                           yFract="0.81975773"
                           z3="4.07004"
                           zFract="0.49187587"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91252"
                           xFract="0.6688951"
                           y3="5.83299"
                           yFract="0.65989772"
                           z3="5.48518"
                           zFract="0.66289955"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43318"
                           xFract="0.84093038"
                           y3="7.0179"
                           yFract="0.79394893"
                           z3="7.02903"
                           zFract="0.8494782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s30s31s34;s18s31s34s35;s24;s9s20;s32s34;s9;s22s24s37s40;s1s37s40s41;s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s33s34s44s46s50;s5s39s46s50s51;s30s34s36s46s47s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.596">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81836"
                           xFract="0.99763854"
                           y3="0.02054"
                           yFract="0.00232373"
                           z3="8.11848"
                           zFract="0.98114132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.26335"
                           xFract="0.14292529"
                           y3="1.29592"
                           yFract="0.14661"
                           z3="1.40112"
                           zFract="0.16932932"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01147"
                           xFract="0.00129762"
                           y3="8.55311"
                           yFract="0.96763028"
                           z3="2.82268"
                           zFract="0.34112888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48593"
                           xFract="0.16810621"
                           y3="1.48552"
                           yFract="0.16805982"
                           z3="3.84329"
                           zFract="0.46447249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69128"
                           xFract="0.98326173"
                           y3="8.73564"
                           yFract="0.98828026"
                           z3="5.63044"
                           zFract="0.68045463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32247"
                           xFract="0.14961365"
                           y3="1.75353"
                           yFract="0.19838032"
                           z3="6.93392"
                           zFract="0.83798388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7348"
                           xFract="0.98818523"
                           y3="3.03824"
                           yFract="0.34372211"
                           z3="0.2437"
                           zFract="0.02945184"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47063"
                           xFract="0.16637529"
                           y3="4.40802"
                           yFract="0.49868804"
                           z3="1.51061"
                           zFract="0.1825615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.43999"
                           xFract="0.95483279"
                           y3="2.70486"
                           yFract="0.30600617"
                           z3="2.67027"
                           zFract="0.3227097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58148"
                           xFract="0.17891597"
                           y3="4.3985"
                           yFract="0.49761102"
                           z3="3.79534"
                           zFract="0.4586776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10219"
                           xFract="0.01156096"
                           y3="2.88208"
                           yFract="0.32605542"
                           z3="5.27094"
                           zFract="0.63700804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.25756"
                           xFract="0.14227025"
                           y3="4.3214"
                           yFract="0.48888854"
                           z3="6.90142"
                           zFract="0.83405617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03633"
                           xFract="0.00411008"
                           y3="5.83689"
                           yFract="0.66033893"
                           z3="0.1077"
                           zFract="0.01301585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55497"
                           xFract="0.17591684"
                           y3="7.20315"
                           yFract="0.81490663"
                           z3="1.27771"
                           zFract="0.15441487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32995"
                           xFract="0.0373279"
                           y3="6.11946"
                           yFract="0.69230663"
                           z3="2.89289"
                           zFract="0.34961396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8097"
                           xFract="0.20473495"
                           y3="7.52974"
                           yFract="0.85185441"
                           z3="4.42813"
                           zFract="0.53515206"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13642"
                           xFract="0.01543346"
                           y3="5.98871"
                           yFract="0.67751463"
                           z3="5.24078"
                           zFract="0.63336312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67933"
                           xFract="0.18998593"
                           y3="7.24106"
                           yFract="0.81919547"
                           z3="6.94271"
                           zFract="0.83904618"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94934"
                           xFract="0.33366468"
                           y3="0.44109"
                           yFract="0.04990139"
                           z3="0.15099"
                           zFract="0.01824757"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.8183"
                           xFract="0.54510383"
                           y3="1.65055"
                           yFract="0.18672999"
                           z3="1.47188"
                           zFract="0.17788087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07051"
                           xFract="0.34737288"
                           y3="8.81072"
                           yFract="0.99677421"
                           z3="2.60608"
                           zFract="0.31495215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26711"
                           xFract="0.48274661"
                           y3="1.61735"
                           yFract="0.18297401"
                           z3="4.18932"
                           zFract="0.50629119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76143"
                           xFract="0.31240605"
                           y3="0.41558"
                           yFract="0.04701539"
                           z3="5.85857"
                           zFract="0.70802479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5079"
                           xFract="0.50998766"
                           y3="1.8518"
                           yFract="0.2094978"
                           z3="6.82761"
                           zFract="0.82513602"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85805"
                           xFract="0.32333686"
                           y3="2.87693"
                           yFract="0.32547279"
                           z3="0.07106"
                           zFract="0.0085878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3370"
                           xFract="0.4906534"
                           y3="4.49797"
                           yFract="0.50886426"
                           z3="1.55457"
                           zFract="0.18787419"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88219"
                           xFract="0.32606787"
                           y3="2.75787"
                           yFract="0.3120033"
                           z3="2.52991"
                           zFract="0.30574679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32935"
                           xFract="0.48978794"
                           y3="4.20519"
                           yFract="0.47574148"
                           z3="4.02775"
                           zFract="0.486765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77289"
                           xFract="0.31370254"
                           y3="2.91949"
                           yFract="0.33028769"
                           z3="5.40324"
                           zFract="0.65299687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.44264"
                           xFract="0.50260467"
                           y3="4.24344"
                           yFract="0.48006878"
                           z3="6.91542"
                           zFract="0.83574811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94576"
                           xFract="0.33325967"
                           y3="5.67569"
                           yFract="0.64210206"
                           z3="8.13011"
                           zFract="0.98254684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37993"
                           xFract="0.49551016"
                           y3="7.29513"
                           yFract="0.82531251"
                           z3="1.23136"
                           zFract="0.14881335"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0381"
                           xFract="0.34370627"
                           y3="6.10558"
                           yFract="0.69073636"
                           z3="2.8005"
                           zFract="0.33844836"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29659"
                           xFract="0.48608174"
                           y3="7.38918"
                           yFract="0.83595257"
                           z3="4.45539"
                           zFract="0.53844651"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93334"
                           xFract="0.33185457"
                           y3="5.5882"
                           yFract="0.63220414"
                           z3="5.68912"
                           zFract="0.68754628"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27051"
                           xFract="0.48313126"
                           y3="7.24065"
                           yFract="0.81914908"
                           z3="6.92137"
                           zFract="0.83646718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74351"
                           xFract="0.64977467"
                           y3="0.0430"
                           yFract="0.00486468"
                           z3="7.90654"
                           zFract="0.95552777"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27966"
                           xFract="0.82356236"
                           y3="0.95311"
                           yFract="0.10782722"
                           z3="1.24005"
                           zFract="0.14986356"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7331"
                           xFract="0.64859696"
                           y3="8.69753"
                           yFract="0.9839688"
                           z3="3.00665"
                           zFract="0.36336217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29197"
                           xFract="0.82495501"
                           y3="1.18127"
                           yFract="0.13363942"
                           z3="4.24401"
                           zFract="0.51290064"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82877"
                           xFract="0.6594203"
                           y3="0.05895"
                           yFract="0.00666913"
                           z3="5.4845"
                           zFract="0.66281737"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42987"
                           xFract="0.84055591"
                           y3="1.57313"
                           yFract="0.17797131"
                           z3="6.78565"
                           zFract="0.82006503"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03835"
                           xFract="0.6831305"
                           y3="3.22941"
                           yFract="0.36534955"
                           z3="0.09731"
                           zFract="0.01176019"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41063"
                           xFract="0.83837926"
                           y3="4.82107"
                           yFract="0.5454172"
                           z3="1.57884"
                           zFract="0.19080729"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16394"
                           xFract="0.69733875"
                           y3="2.94729"
                           yFract="0.33343276"
                           z3="2.87515"
                           zFract="0.34747003"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54351"
                           xFract="0.85341223"
                           y3="4.64334"
                           yFract="0.52531025"
                           z3="3.95902"
                           zFract="0.47845879"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.07687"
                           xFract="0.68748834"
                           y3="3.15612"
                           yFract="0.35705811"
                           z3="5.2728"
                           zFract="0.63723282"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5832"
                           xFract="0.85790244"
                           y3="4.5918"
                           yFract="0.51947943"
                           z3="6.67785"
                           zFract="0.8070371"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90609"
                           xFract="0.66816766"
                           y3="5.81727"
                           yFract="0.65811928"
                           z3="0.06603"
                           zFract="0.00797991"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2452"
                           xFract="0.81966383"
                           y3="7.37827"
                           yFract="0.8347183"
                           z3="1.48563"
                           zFract="0.1795426"/>
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                           id="a51"
                           x3="5.70653"
                           xFract="0.64559105"
                           y3="5.96253"
                           yFract="0.67455283"
                           z3="2.87094"
                           zFract="0.34696124"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31894"
                           xFract="0.82800618"
                           y3="7.24272"
                           yFract="0.81938326"
                           z3="4.06767"
                           zFract="0.49158945"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91011"
                           xFract="0.66862245"
                           y3="5.82518"
                           yFract="0.65901416"
                           z3="5.48304"
                           zFract="0.66264092"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44228"
                           xFract="0.84195988"
                           y3="7.01893"
                           yFract="0.79406546"
                           z3="7.03236"
                           zFract="0.84988064"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s2s8s19;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s9s20;s32s34;s9;s22s24s37s40;s1s37s40s41;s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s33s34s44s46s50;s5s39s46s50s51;s30s34s36s46s47s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.597">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80957"
                           xFract="0.99664411"
                           y3="0.01754"
                           yFract="0.00198433"
                           z3="8.11389"
                           zFract="0.9805866"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25327"
                           xFract="0.14178492"
                           y3="1.27996"
                           yFract="0.14480441"
                           z3="1.39299"
                           zFract="0.16834679"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02331"
                           xFract="0.00263711"
                           y3="8.5688"
                           yFract="0.96940532"
                           z3="2.81914"
                           zFract="0.34070106"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48766"
                           xFract="0.16830192"
                           y3="1.47448"
                           yFract="0.16681084"
                           z3="3.8467"
                           zFract="0.4648846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69968"
                           xFract="0.98421204"
                           y3="8.73034"
                           yFract="0.98768066"
                           z3="5.62318"
                           zFract="0.67957724"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32078"
                           xFract="0.14942246"
                           y3="1.75737"
                           yFract="0.19881475"
                           z3="6.92787"
                           zFract="0.83725272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73421"
                           xFract="0.98811848"
                           y3="3.04321"
                           yFract="0.34428438"
                           z3="0.25383"
                           zFract="0.03067607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46964"
                           xFract="0.16626329"
                           y3="4.40393"
                           yFract="0.49822533"
                           z3="1.49737"
                           zFract="0.18096141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.42898"
                           xFract="0.95358721"
                           y3="2.69898"
                           yFract="0.30534096"
                           z3="2.68756"
                           zFract="0.32479924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57893"
                           xFract="0.17862748"
                           y3="4.38905"
                           yFract="0.49654192"
                           z3="3.78527"
                           zFract="0.45746061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10034"
                           xFract="0.01135166"
                           y3="2.88091"
                           yFract="0.32592306"
                           z3="5.2665"
                           zFract="0.63647145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.26437"
                           xFract="0.14304068"
                           y3="4.32235"
                           yFract="0.48899602"
                           z3="6.91196"
                           zFract="0.83532996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03897"
                           xFract="0.00440875"
                           y3="5.8406"
                           yFract="0.66075865"
                           z3="0.12259"
                           zFract="0.01481535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56398"
                           xFract="0.17693616"
                           y3="7.20489"
                           yFract="0.81510348"
                           z3="1.28406"
                           zFract="0.15518229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32944"
                           xFract="0.0372702"
                           y3="6.10348"
                           yFract="0.69049879"
                           z3="2.89131"
                           zFract="0.34942301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81083"
                           xFract="0.20486279"
                           y3="7.52297"
                           yFract="0.8510885"
                           z3="4.42131"
                           zFract="0.53432784"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13877"
                           xFract="0.01569933"
                           y3="5.96614"
                           yFract="0.67496124"
                           z3="5.23277"
                           zFract="0.63239508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65838"
                           xFract="0.18761582"
                           y3="7.23995"
                           yFract="0.81906989"
                           z3="6.93193"
                           zFract="0.83774339"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96105"
                           xFract="0.33498945"
                           y3="0.45238"
                           yFract="0.05117865"
                           z3="0.15008"
                           zFract="0.01813759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.80302"
                           xFract="0.54337517"
                           y3="1.63817"
                           yFract="0.18532942"
                           z3="1.46401"
                           zFract="0.17692976"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0817"
                           xFract="0.34863883"
                           y3="8.81101"
                           yFract="0.99680702"
                           z3="2.59685"
                           zFract="0.31383668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26557"
                           xFract="0.48257239"
                           y3="1.61431"
                           yFract="0.18263009"
                           z3="4.19594"
                           zFract="0.50709124"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76147"
                           xFract="0.31241057"
                           y3="0.42448"
                           yFract="0.04802226"
                           z3="5.85227"
                           zFract="0.70726342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5123"
                           xFract="0.51048544"
                           y3="1.84032"
                           yFract="0.20819905"
                           z3="6.7998"
                           zFract="0.8217751"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86924"
                           xFract="0.32460281"
                           y3="2.87012"
                           yFract="0.32470236"
                           z3="0.07024"
                           zFract="0.0084887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3299"
                           xFract="0.48985017"
                           y3="4.49465"
                           yFract="0.50848866"
                           z3="1.55836"
                           zFract="0.18833222"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86977"
                           xFract="0.32466277"
                           y3="2.76409"
                           yFract="0.31270698"
                           z3="2.52223"
                           zFract="0.30481864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32118"
                           xFract="0.48886366"
                           y3="4.21962"
                           yFract="0.47737397"
                           z3="4.03537"
                           zFract="0.4876859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77934"
                           xFract="0.31443224"
                           y3="2.92684"
                           yFract="0.33111921"
                           z3="5.41475"
                           zFract="0.65438788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.43408"
                           xFract="0.50163626"
                           y3="4.2554"
                           yFract="0.48142183"
                           z3="6.9182"
                           zFract="0.83608408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93704"
                           xFract="0.33227315"
                           y3="5.68989"
                           yFract="0.64370853"
                           z3="8.13662"
                           zFract="0.98333359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40306"
                           xFract="0.4981269"
                           y3="7.28745"
                           yFract="0.82444366"
                           z3="1.22512"
                           zFract="0.14805922"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03261"
                           xFract="0.34308518"
                           y3="6.1078"
                           yFract="0.69098752"
                           z3="2.7880"
                           zFract="0.3369377"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30044"
                           xFract="0.4865173"
                           y3="7.38692"
                           yFract="0.8356969"
                           z3="4.45558"
                           zFract="0.53846947"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92005"
                           xFract="0.33035104"
                           y3="5.58775"
                           yFract="0.63215323"
                           z3="5.70673"
                           zFract="0.68967449"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2863"
                           xFract="0.48491761"
                           y3="7.2445"
                           yFract="0.81958464"
                           z3="6.92977"
                           zFract="0.83748234"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73327"
                           xFract="0.64861619"
                           y3="0.04681"
                           yFract="0.00529571"
                           z3="7.90415"
                           zFract="0.95523893"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28797"
                           xFract="0.82450249"
                           y3="0.96656"
                           yFract="0.10934885"
                           z3="1.25745"
                           zFract="0.1519664"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.71901"
                           xFract="0.64700293"
                           y3="8.6965"
                           yFract="0.98385228"
                           z3="2.99464"
                           zFract="0.36191073"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30083"
                           xFract="0.82595736"
                           y3="1.18545"
                           yFract="0.13411231"
                           z3="4.24356"
                           zFract="0.51284625"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83438"
                           xFract="0.66005497"
                           y3="0.06679"
                           yFract="0.00755609"
                           z3="5.48944"
                           zFract="0.66341438"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44553"
                           xFract="0.84232756"
                           y3="1.56461"
                           yFract="0.17700743"
                           z3="6.78192"
                           zFract="0.81961425"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02987"
                           xFract="0.68217114"
                           y3="3.2429"
                           yFract="0.3668757"
                           z3="0.08448"
                           zFract="0.01020965"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40949"
                           xFract="0.83825028"
                           y3="4.81531"
                           yFract="0.54476556"
                           z3="1.56629"
                           zFract="0.18929059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1693"
                           xFract="0.69794513"
                           y3="2.95134"
                           yFract="0.33389094"
                           z3="2.87421"
                           zFract="0.34735642"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54501"
                           xFract="0.85358193"
                           y3="4.65046"
                           yFract="0.52611575"
                           z3="3.96293"
                           zFract="0.47893132"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.08194"
                           xFract="0.68806192"
                           y3="3.14058"
                           yFract="0.35530004"
                           z3="5.27261"
                           zFract="0.63720986"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5894"
                           xFract="0.85860386"
                           y3="4.57656"
                           yFract="0.5177553"
                           z3="6.69116"
                           zFract="0.80864565"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89621"
                           xFract="0.66704992"
                           y3="5.83973"
                           yFract="0.66066023"
                           z3="0.08817"
                           zFract="0.01065559"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23667"
                           xFract="0.81869882"
                           y3="7.39251"
                           yFract="0.8363293"
                           z3="1.50002"
                           zFract="0.18128167"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70454"
                           xFract="0.64536591"
                           y3="5.96393"
                           yFract="0.67471122"
                           z3="2.87738"
                           zFract="0.34773953"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31928"
                           xFract="0.82804465"
                           y3="7.2399"
                           yFract="0.81906423"
                           z3="4.06628"
                           zFract="0.49142146"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90672"
                           xFract="0.66823894"
                           y3="5.81711"
                           yFract="0.65810118"
                           z3="5.48099"
                           zFract="0.66239318"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45101"
                           xFract="0.84294752"
                           y3="7.02201"
                           yFract="0.7944139"
                           z3="7.03458"
                           zFract="0.85014893"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s2s8s19s20;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s11s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s9s20;s21s32s34;s9;s22s24s37s40;s1s37s40s41;s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s33s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.598">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80148"
                           xFract="0.99572887"
                           y3="0.01296"
                           yFract="0.00146619"
                           z3="8.10885"
                           zFract="0.9799775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24239"
                           xFract="0.14055404"
                           y3="1.26478"
                           yFract="0.14308707"
                           z3="1.38523"
                           zFract="0.16740897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03586"
                           xFract="0.00405691"
                           y3="8.58534"
                           yFract="0.97127653"
                           z3="2.8158"
                           zFract="0.34029741"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48883"
                           xFract="0.16843429"
                           y3="1.46228"
                           yFract="0.16543063"
                           z3="3.85133"
                           zFract="0.46544415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70953"
                           xFract="0.98532639"
                           y3="8.72426"
                           yFract="0.98699282"
                           z3="5.61567"
                           zFract="0.67866963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31755"
                           xFract="0.14905704"
                           y3="1.76089"
                           yFract="0.19921297"
                           z3="6.92298"
                           zFract="0.83666175"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73268"
                           xFract="0.98794539"
                           y3="3.04796"
                           yFract="0.34482175"
                           z3="0.26348"
                           zFract="0.0318423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46864"
                           xFract="0.16615015"
                           y3="4.40013"
                           yFract="0.49779543"
                           z3="1.48275"
                           zFract="0.17919454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.41997"
                           xFract="0.95256789"
                           y3="2.69335"
                           yFract="0.30470402"
                           z3="2.70488"
                           zFract="0.32689241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57642"
                           xFract="0.17834352"
                           y3="4.3786"
                           yFract="0.49535969"
                           z3="3.77745"
                           zFract="0.45651554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09753"
                           xFract="0.01103376"
                           y3="2.88045"
                           yFract="0.32587102"
                           z3="5.26142"
                           zFract="0.63585752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27135"
                           xFract="0.14383034"
                           y3="4.32321"
                           yFract="0.48909331"
                           z3="6.92258"
                           zFract="0.83661341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04231"
                           xFract="0.00478661"
                           y3="5.84448"
                           yFract="0.6611976"
                           z3="0.13731"
                           zFract="0.0165943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57378"
                           xFract="0.17804485"
                           y3="7.20865"
                           yFract="0.81552886"
                           z3="1.28949"
                           zFract="0.15583852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32807"
                           xFract="0.03711521"
                           y3="6.08788"
                           yFract="0.68873393"
                           z3="2.88867"
                           zFract="0.34910396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81164"
                           xFract="0.20495442"
                           y3="7.51659"
                           yFract="0.85036672"
                           z3="4.41394"
                           zFract="0.53343716"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14219"
                           xFract="0.01608624"
                           y3="5.94363"
                           yFract="0.67241464"
                           z3="5.2268"
                           zFract="0.63167359"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63622"
                           xFract="0.18510881"
                           y3="7.24002"
                           yFract="0.81907781"
                           z3="6.92113"
                           zFract="0.83643818"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97419"
                           xFract="0.33647601"
                           y3="0.46191"
                           yFract="0.05225679"
                           z3="0.14787"
                           zFract="0.01787051"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.78689"
                           xFract="0.54155035"
                           y3="1.62498"
                           yFract="0.18383721"
                           z3="1.45552"
                           zFract="0.17590372"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09299"
                           xFract="0.34991609"
                           y3="8.81148"
                           yFract="0.99686019"
                           z3="2.58813"
                           zFract="0.31278285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2651"
                           xFract="0.48251921"
                           y3="1.61044"
                           yFract="0.18219227"
                           z3="4.20197"
                           zFract="0.50781998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76277"
                           xFract="0.31255764"
                           y3="0.43179"
                           yFract="0.04884926"
                           z3="5.84498"
                           zFract="0.7063824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51736"
                           xFract="0.51105789"
                           y3="1.8283"
                           yFract="0.2068392"
                           z3="6.77206"
                           zFract="0.81842264"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88094"
                           xFract="0.32592645"
                           y3="2.86431"
                           yFract="0.32404507"
                           z3="0.0696"
                           zFract="0.00841136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32305"
                           xFract="0.48907521"
                           y3="4.49039"
                           yFract="0.50800672"
                           z3="1.56114"
                           zFract="0.18866819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85821"
                           xFract="0.32335496"
                           y3="2.77034"
                           yFract="0.31341405"
                           z3="2.51459"
                           zFract="0.30389533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31266"
                           xFract="0.48789977"
                           y3="4.23483"
                           yFract="0.47909471"
                           z3="4.0432"
                           zFract="0.48863218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78531"
                           xFract="0.31510764"
                           y3="2.93527"
                           yFract="0.33207291"
                           z3="5.42686"
                           zFract="0.65585141"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42603"
                           xFract="0.50072554"
                           y3="4.26768"
                           yFract="0.48281109"
                           z3="6.92067"
                           zFract="0.83638258"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92824"
                           xFract="0.33127759"
                           y3="5.70353"
                           yFract="0.64525165"
                           z3="8.14481"
                           zFract="0.98432337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42635"
                           xFract="0.50076175"
                           y3="7.28068"
                           yFract="0.82367775"
                           z3="1.21843"
                           zFract="0.14725072"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02692"
                           xFract="0.34244146"
                           y3="6.10953"
                           yFract="0.69118323"
                           z3="2.77609"
                           zFract="0.33549834"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30375"
                           xFract="0.48689176"
                           y3="7.38465"
                           yFract="0.83544009"
                           z3="4.4556"
                           zFract="0.53847189"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90657"
                           xFract="0.32882602"
                           y3="5.58753"
                           yFract="0.63212834"
                           z3="5.72248"
                           zFract="0.69157793"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.30233"
                           xFract="0.48673112"
                           y3="7.24897"
                           yFract="0.82009034"
                           z3="6.93788"
                           zFract="0.83846246"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72335"
                           xFract="0.64749393"
                           y3="0.05027"
                           yFract="0.00568714"
                           z3="7.90283"
                           zFract="0.9550794"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29561"
                           xFract="0.82536681"
                           y3="0.98195"
                           yFract="0.11108995"
                           z3="1.27588"
                           zFract="0.15419371"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.70426"
                           xFract="0.64533424"
                           y3="8.69578"
                           yFract="0.98377082"
                           z3="2.98145"
                           zFract="0.36031668"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31085"
                           xFract="0.82709095"
                           y3="1.19093"
                           yFract="0.13473227"
                           z3="4.24177"
                           zFract="0.51262993"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83923"
                           xFract="0.66060366"
                           y3="0.07357"
                           yFract="0.00832312"
                           z3="5.4958"
                           zFract="0.66418301"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46058"
                           xFract="0.8440302"
                           y3="1.55689"
                           yFract="0.17613405"
                           z3="6.77887"
                           zFract="0.81924565"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02237"
                           xFract="0.68132265"
                           y3="3.25592"
                           yFract="0.36834868"
                           z3="0.07173"
                           zFract="0.00866877"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40837"
                           xFract="0.83812358"
                           y3="4.80812"
                           yFract="0.54395214"
                           z3="1.55404"
                           zFract="0.18781014"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17327"
                           xFract="0.69839427"
                           y3="2.95566"
                           yFract="0.33437967"
                           z3="2.87251"
                           zFract="0.34715097"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54618"
                           xFract="0.8537143"
                           y3="4.65695"
                           yFract="0.52684998"
                           z3="3.96743"
                           zFract="0.47947516"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.08722"
                           xFract="0.68865926"
                           y3="3.12451"
                           yFract="0.35348201"
                           z3="5.27361"
                           zFract="0.63733071"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59534"
                           xFract="0.85927586"
                           y3="4.56005"
                           yFract="0.51588749"
                           z3="6.70518"
                           zFract="0.81034001"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8856"
                           xFract="0.66584959"
                           y3="5.8618"
                           yFract="0.66315705"
                           z3="0.10955"
                           zFract="0.01323943"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22813"
                           xFract="0.81773267"
                           y3="7.40635"
                           yFract="0.83789505"
                           z3="1.51354"
                           zFract="0.1829156"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.70199"
                           xFract="0.64507743"
                           y3="5.96543"
                           yFract="0.67488092"
                           z3="2.88397"
                           zFract="0.34853595"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31945"
                           xFract="0.82806388"
                           y3="7.23768"
                           yFract="0.81881308"
                           z3="4.06588"
                           zFract="0.49137312"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90248"
                           xFract="0.66775926"
                           y3="5.80877"
                           yFract="0.65715766"
                           z3="5.47912"
                           zFract="0.66216718"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45928"
                           xFract="0.84388313"
                           y3="7.02696"
                           yFract="0.79497391"
                           z3="7.03564"
                           zFract="0.85027703"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s2s8s19s20;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s18s31s34s35;s24;s9s20;s21s32s34;s9;s22s24s37s40;s1s37s40s41;s20s26;s7s9s43;s9s20s22s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s33s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.599">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79405"
                           xFract="0.9948883"
                           y3="0.00681"
                           yFract="0.00077043"
                           z3="8.10344"
                           zFract="0.97932369"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.23088"
                           xFract="0.13925189"
                           y3="1.25051"
                           yFract="0.14147267"
                           z3="1.37786"
                           zFract="0.16651829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04892"
                           xFract="0.00553442"
                           y3="8.60239"
                           yFract="0.97320543"
                           z3="2.81276"
                           zFract="0.33993002"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48957"
                           xFract="0.16851801"
                           y3="1.44907"
                           yFract="0.16393616"
                           z3="3.85713"
                           zFract="0.46614509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72078"
                           xFract="0.98659912"
                           y3="8.71742"
                           yFract="0.986219"
                           z3="5.60788"
                           zFract="0.67772819"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3128"
                           xFract="0.14851967"
                           y3="1.76406"
                           yFract="0.1995716"
                           z3="6.91934"
                           zFract="0.83622185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73018"
                           xFract="0.98766256"
                           y3="3.05237"
                           yFract="0.34532067"
                           z3="0.2726"
                           zFract="0.03294448"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46768"
                           xFract="0.16604155"
                           y3="4.39665"
                           yFract="0.49740173"
                           z3="1.46689"
                           zFract="0.17727781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.41323"
                           xFract="0.95180538"
                           y3="2.68808"
                           yFract="0.30410782"
                           z3="2.72208"
                           zFract="0.32897108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57403"
                           xFract="0.17807313"
                           y3="4.36719"
                           yFract="0.49406886"
                           z3="3.7719"
                           zFract="0.4558448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09386"
                           xFract="0.01061857"
                           y3="2.88076"
                           yFract="0.32590609"
                           z3="5.25575"
                           zFract="0.63517228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27837"
                           xFract="0.14462453"
                           y3="4.32391"
                           yFract="0.48917251"
                           z3="6.9333"
                           zFract="0.83790895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04631"
                           xFract="0.00523914"
                           y3="5.84861"
                           yFract="0.66166484"
                           z3="0.15172"
                           zFract="0.01833579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5842"
                           xFract="0.17922368"
                           y3="7.21453"
                           yFract="0.81619407"
                           z3="1.29396"
                           zFract="0.15637873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32582"
                           xFract="0.03686066"
                           y3="6.07291"
                           yFract="0.68704034"
                           z3="2.88485"
                           zFract="0.3486423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81213"
                           xFract="0.20500986"
                           y3="7.51062"
                           yFract="0.84969132"
                           z3="4.40604"
                           zFract="0.53248242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14673"
                           xFract="0.01659986"
                           y3="5.92137"
                           yFract="0.66989632"
                           z3="5.2230"
                           zFract="0.63121435"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61297"
                           xFract="0.18247849"
                           y3="7.24129"
                           yFract="0.81922149"
                           z3="6.91039"
                           zFract="0.83514022"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98862"
                           xFract="0.3381085"
                           y3="0.4696"
                           yFract="0.05312678"
                           z3="0.14433"
                           zFract="0.01744269"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.77017"
                           xFract="0.53965878"
                           y3="1.61124"
                           yFract="0.18228277"
                           z3="1.44651"
                           zFract="0.17481483"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10429"
                           xFract="0.35119448"
                           y3="8.81211"
                           yFract="0.99693146"
                           z3="2.57998"
                           zFract="0.31179789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26565"
                           xFract="0.48258144"
                           y3="1.60585"
                           yFract="0.18167299"
                           z3="4.20727"
                           zFract="0.5084605"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76524"
                           xFract="0.31283708"
                           y3="0.43735"
                           yFract="0.04947827"
                           z3="5.83675"
                           zFract="0.70538778"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52307"
                           xFract="0.51170387"
                           y3="1.81598"
                           yFract="0.20544542"
                           z3="6.74462"
                           zFract="0.81510644"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8931"
                           xFract="0.32730214"
                           y3="2.85952"
                           yFract="0.32350316"
                           z3="0.06905"
                           zFract="0.00834489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31652"
                           xFract="0.48833646"
                           y3="4.48522"
                           yFract="0.50742183"
                           z3="1.56291"
                           zFract="0.1888821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84758"
                           xFract="0.32215237"
                           y3="2.7764"
                           yFract="0.31409963"
                           z3="2.50711"
                           zFract="0.30299135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30387"
                           xFract="0.48690534"
                           y3="4.25067"
                           yFract="0.48088672"
                           z3="4.05121"
                           zFract="0.48960021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79072"
                           xFract="0.31571968"
                           y3="2.94473"
                           yFract="0.33314314"
                           z3="5.43942"
                           zFract="0.65736932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41857"
                           xFract="0.49988158"
                           y3="4.28017"
                           yFract="0.48422411"
                           z3="6.92284"
                           zFract="0.83664483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91945"
                           xFract="0.33028316"
                           y3="5.71663"
                           yFract="0.64673368"
                           z3="8.15459"
                           zFract="0.98550531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44946"
                           xFract="0.50337623"
                           y3="7.27508"
                           yFract="0.82304422"
                           z3="1.21153"
                           zFract="0.14641683"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02115"
                           xFract="0.34178869"
                           y3="6.11072"
                           yFract="0.69131786"
                           z3="2.76485"
                           zFract="0.33413996"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30646"
                           xFract="0.48719835"
                           y3="7.38238"
                           yFract="0.83518328"
                           z3="4.45552"
                           zFract="0.53846222"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89296"
                           xFract="0.3272863"
                           y3="5.58765"
                           yFract="0.63214192"
                           z3="5.73619"
                           zFract="0.69323482"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31839"
                           xFract="0.48854802"
                           y3="7.25394"
                           yFract="0.82065261"
                           z3="6.94557"
                           zFract="0.83939182"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71396"
                           xFract="0.64643162"
                           y3="0.0535"
                           yFract="0.00605256"
                           z3="7.90272"
                           zFract="0.95506611"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30251"
                           xFract="0.82614743"
                           y3="0.99915"
                           yFract="0.11303582"
                           z3="1.29512"
                           zFract="0.15651892"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68904"
                           xFract="0.64361237"
                           y3="8.69545"
                           yFract="0.98373349"
                           z3="2.96733"
                           zFract="0.35861024"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32184"
                           xFract="0.82833427"
                           y3="1.19745"
                           yFract="0.13546989"
                           z3="4.23866"
                           zFract="0.51225407"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84336"
                           xFract="0.66107089"
                           y3="0.07922"
                           yFract="0.00896232"
                           z3="5.50336"
                           zFract="0.66509665"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47493"
                           xFract="0.84565364"
                           y3="1.55006"
                           yFract="0.17536136"
                           z3="6.77653"
                           zFract="0.81896286"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01583"
                           xFract="0.68058277"
                           y3="3.26831"
                           yFract="0.36975039"
                           z3="0.05915"
                           zFract="0.00714845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40719"
                           xFract="0.83799008"
                           y3="4.79953"
                           yFract="0.54298034"
                           z3="1.54228"
                           zFract="0.18638891"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17555"
                           xFract="0.69865221"
                           y3="2.96023"
                           yFract="0.33489669"
                           z3="2.86999"
                           zFract="0.34684643"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54687"
                           xFract="0.85379236"
                           y3="4.66265"
                           yFract="0.52749483"
                           z3="3.97239"
                           zFract="0.48007459"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09266"
                           xFract="0.6892747"
                           y3="3.10812"
                           yFract="0.35162777"
                           z3="5.27575"
                           zFract="0.63758934"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60094"
                           xFract="0.8599094"
                           y3="4.54249"
                           yFract="0.51390089"
                           z3="6.71983"
                           zFract="0.8121105"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87457"
                           xFract="0.66460174"
                           y3="5.88319"
                           yFract="0.66557694"
                           z3="0.12986"
                           zFract="0.01569395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2197"
                           xFract="0.81677897"
                           y3="7.41971"
                           yFract="0.83940649"
                           z3="1.52614"
                           zFract="0.18443834"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.69894"
                           xFract="0.64473237"
                           y3="5.96692"
                           yFract="0.67504948"
                           z3="2.89064"
                           zFract="0.34934204"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31951"
                           xFract="0.82807067"
                           y3="7.23617"
                           yFract="0.81864225"
                           z3="4.06644"
                           zFract="0.4914408"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89751"
                           xFract="0.66719699"
                           y3="5.80018"
                           yFract="0.65618586"
                           z3="5.47754"
                           zFract="0.66197623"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46701"
                           xFract="0.84475764"
                           y3="7.03356"
                           yFract="0.79572058"
                           z3="7.03553"
                           zFract="0.85026374"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s2s8s19s20;s25;s2s4s8s10s20s22s25s26;s22s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s31s34s35;s24;s9s20;s21s32s34;s9;s22s24s37s40;s1s37s40s41;s20s26;s7s9s43;s9s20s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s33s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.600">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78724"
                           xFract="0.99411787"
                           y3="8.83838"
                           yFract="0.99990344"
                           z3="8.09777"
                           zFract="0.97863845"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.21895"
                           xFract="0.13790223"
                           y3="1.23733"
                           yFract="0.13998159"
                           z3="1.37084"
                           zFract="0.1656699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06228"
                           xFract="0.00704586"
                           y3="8.61956"
                           yFract="0.9751479"
                           z3="2.81011"
                           zFract="0.33960976"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48999"
                           xFract="0.16856552"
                           y3="1.43503"
                           yFract="0.16234779"
                           z3="3.86406"
                           zFract="0.4669826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73335"
                           xFract="0.98802119"
                           y3="8.70988"
                           yFract="0.98536598"
                           z3="5.59981"
                           zFract="0.67675291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3066"
                           xFract="0.14781825"
                           y3="1.76684"
                           yFract="0.19988611"
                           z3="6.91703"
                           zFract="0.83594268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7267"
                           xFract="0.98726886"
                           y3="3.05633"
                           yFract="0.34576867"
                           z3="0.28115"
                           zFract="0.03397777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46682"
                           xFract="0.16594425"
                           y3="4.39352"
                           yFract="0.49704762"
                           z3="1.44998"
                           zFract="0.17523419"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.4090"
                           xFract="0.95132683"
                           y3="2.68329"
                           yFract="0.30356591"
                           z3="2.73898"
                           zFract="0.3310135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57179"
                           xFract="0.17781972"
                           y3="4.35487"
                           yFract="0.49267507"
                           z3="3.7686"
                           zFract="0.45544599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0894"
                           xFract="0.010114"
                           y3="2.88189"
                           yFract="0.32603393"
                           z3="5.24957"
                           zFract="0.63442541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28532"
                           xFract="0.1454108"
                           y3="4.32438"
                           yFract="0.48922568"
                           z3="6.94415"
                           zFract="0.83922021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0509"
                           xFract="0.00575842"
                           y3="5.85307"
                           yFract="0.66216941"
                           z3="0.16568"
                           zFract="0.0200229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59505"
                           xFract="0.18045117"
                           y3="7.22257"
                           yFract="0.81710365"
                           z3="1.29746"
                           zFract="0.15680172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.32273"
                           xFract="0.03651108"
                           y3="6.05879"
                           yFract="0.68544292"
                           z3="2.87977"
                           zFract="0.34802837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8123"
                           xFract="0.20502909"
                           y3="7.50507"
                           yFract="0.84906344"
                           z3="4.39764"
                           zFract="0.53146726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15243"
                           xFract="0.01724471"
                           y3="5.89953"
                           yFract="0.66742552"
                           z3="5.22146"
                           zFract="0.63102824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58877"
                           xFract="0.1797407"
                           y3="7.24373"
                           yFract="0.81949753"
                           z3="6.8998"
                           zFract="0.83386038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00417"
                           xFract="0.3398677"
                           y3="0.47535"
                           yFract="0.05377729"
                           z3="0.13944"
                           zFract="0.01685172"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.7531"
                           xFract="0.53772762"
                           y3="1.59722"
                           yFract="0.18069666"
                           z3="1.4371"
                           zFract="0.17367761"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11553"
                           xFract="0.35246608"
                           y3="8.81289"
                           yFract="0.99701971"
                           z3="2.57243"
                           zFract="0.31088546"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26715"
                           xFract="0.48275113"
                           y3="1.60066"
                           yFract="0.18108584"
                           z3="4.21169"
                           zFract="0.50899467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.76873"
                           xFract="0.31323191"
                           y3="0.44106"
                           yFract="0.04989799"
                           z3="5.82764"
                           zFract="0.70428681"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52941"
                           xFract="0.51242113"
                           y3="1.80358"
                           yFract="0.20404258"
                           z3="6.71775"
                           zFract="0.81185913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90567"
                           xFract="0.3287242"
                           y3="2.85575"
                           yFract="0.32307666"
                           z3="0.06851"
                           zFract="0.00827963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31038"
                           xFract="0.48764183"
                           y3="4.47918"
                           yFract="0.50673851"
                           z3="1.56369"
                           zFract="0.18897637"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8379"
                           xFract="0.32105725"
                           y3="2.78207"
                           yFract="0.31474109"
                           z3="2.49993"
                           zFract="0.30212363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2949"
                           xFract="0.48589055"
                           y3="4.26698"
                           yFract="0.4827319"
                           z3="4.05938"
                           zFract="0.49058758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79553"
                           xFract="0.31626385"
                           y3="2.95515"
                           yFract="0.33432197"
                           z3="5.45233"
                           zFract="0.65892953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41176"
                           xFract="0.49911115"
                           y3="4.29275"
                           yFract="0.48564731"
                           z3="6.92474"
                           zFract="0.83687445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91076"
                           xFract="0.32930005"
                           y3="5.72923"
                           yFract="0.64815914"
                           z3="8.16586"
                           zFract="0.98686732"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47195"
                           xFract="0.50592056"
                           y3="7.27091"
                           yFract="0.82257245"
                           z3="1.20468"
                           zFract="0.14558899"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01539"
                           xFract="0.34113705"
                           y3="6.11136"
                           yFract="0.69139027"
                           z3="2.75438"
                           zFract="0.33287463"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30855"
                           xFract="0.4874348"
                           y3="7.3801"
                           yFract="0.83492534"
                           z3="4.45538"
                           zFract="0.5384453"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87934"
                           xFract="0.32574544"
                           y3="5.58824"
                           yFract="0.63220866"
                           z3="5.74774"
                           zFract="0.69463067"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.33425"
                           xFract="0.49034229"
                           y3="7.25924"
                           yFract="0.8212522"
                           z3="6.95265"
                           zFract="0.84024746"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.64545416"
                           y3="0.0566"
                           yFract="0.00640327"
                           z3="7.90394"
                           zFract="0.95521355"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.8268364"
                           y3="1.01797"
                           yFract="0.11516496"
                           z3="1.31493"
                           zFract="0.15891302"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.67352"
                           xFract="0.64185656"
                           y3="8.69555"
                           yFract="0.9837448"
                           z3="2.95255"
                           zFract="0.35682404"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.8296613"
                           y3="1.20474"
                           yFract="0.13629462"
                           z3="4.23434"
                           zFract="0.51173199"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84687"
                           xFract="0.66146799"
                           y3="0.08369"
                           yFract="0.00946802"
                           z3="5.51185"
                           zFract="0.66612269"/>
                     <atom elementType="Cu"
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                           xFract="0.84718884"
                           y3="1.54415"
                           yFract="0.17469275"
                           z3="6.77492"
                           zFract="0.81876828"/>
                     <atom elementType="Cu"
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                           xFract="0.67994697"
                           y3="3.27993"
                           yFract="0.37106498"
                           z3="0.04683"
                           zFract="0.00565954"/>
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                           xFract="0.83783962"
                           y3="4.78961"
                           yFract="0.54185807"
                           z3="1.53118"
                           zFract="0.18504744"/>
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                           id="a45"
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                           xFract="0.6986952"
                           y3="2.9650"
                           yFract="0.33543632"
                           z3="2.86663"
                           zFract="0.34644036"/>
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                           x3="7.54689"
                           xFract="0.85379462"
                           y3="4.66742"
                           yFract="0.52803447"
                           z3="3.97768"
                           zFract="0.4807139"/>
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                           xFract="0.68990032"
                           y3="3.09159"
                           yFract="0.3497577"
                           z3="5.27896"
                           zFract="0.63797728"/>
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                           id="a48"
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                           xFract="0.86049882"
                           y3="4.52411"
                           yFract="0.51182153"
                           z3="6.73502"
                           zFract="0.81394625"/>
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                           xFract="0.66334711"
                           y3="5.90355"
                           yFract="0.66788031"
                           z3="0.14879"
                           zFract="0.01798169"/>
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                           xFract="0.81585242"
                           y3="7.43255"
                           yFract="0.84085911"
                           z3="1.53775"
                           zFract="0.18584145"/>
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                           xFract="0.64433415"
                           y3="5.96832"
                           yFract="0.67520787"
                           z3="2.89732"
                           zFract="0.35014933"/>
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                           id="a52"
                           x3="7.31953"
                           xFract="0.82807293"
                           y3="7.23543"
                           yFract="0.81855853"
                           z3="4.06795"
                           zFract="0.49162329"/>
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                           id="a53"
                           x3="5.89192"
                           xFract="0.66656458"
                           y3="5.79136"
                           yFract="0.65518803"
                           z3="5.47635"
                           zFract="0.66183242"/>
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                           x3="7.47412"
                           xFract="0.845562"
                           y3="7.04157"
                           yFract="0.79662677"
                           z3="7.03424"
                           zFract="0.85010784"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.601">
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s21s32s34;s9;s22s24s37s40;s37s40s41;s20s26;s7s9s43;s9s20s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s44s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.602">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77525"
                           xFract="0.99276142"
                           y3="8.81886"
                           yFract="0.99769511"
                           z3="8.08618"
                           zFract="0.97723777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19493"
                           xFract="0.1351848"
                           y3="1.2148"
                           yFract="0.13743273"
                           z3="1.35751"
                           zFract="0.16405893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0890"
                           xFract="0.01006875"
                           y3="8.65279"
                           yFract="0.97890728"
                           z3="2.8064"
                           zFract="0.33916139"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49041"
                           xFract="0.16861304"
                           y3="1.40527"
                           yFract="0.15898098"
                           z3="3.88108"
                           zFract="0.46903952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76206"
                           xFract="0.99126921"
                           y3="8.69308"
                           yFract="0.98346536"
                           z3="5.58277"
                           zFract="0.67469358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29029"
                           xFract="0.14597306"
                           y3="1.77101"
                           yFract="0.20035787"
                           z3="6.91644"
                           zFract="0.83587138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71682"
                           xFract="0.98615112"
                           y3="3.06239"
                           yFract="0.34645425"
                           z3="0.29629"
                           zFract="0.03580749"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46567"
                           xFract="0.16581415"
                           y3="4.38836"
                           yFract="0.49646386"
                           z3="1.41396"
                           zFract="0.17088107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.40883"
                           xFract="0.9513076"
                           y3="2.67583"
                           yFract="0.30272195"
                           z3="2.77125"
                           zFract="0.33491342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56779"
                           xFract="0.17736719"
                           y3="4.3279"
                           yFract="0.4896239"
                           z3="3.76837"
                           zFract="0.45541819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07854"
                           xFract="0.00888539"
                           y3="2.88676"
                           yFract="0.32658488"
                           z3="5.23605"
                           zFract="0.63279148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2985"
                           xFract="0.14690188"
                           y3="4.32433"
                           yFract="0.48922002"
                           z3="6.96629"
                           zFract="0.84189589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06147"
                           xFract="0.00695422"
                           y3="5.8634"
                           yFract="0.66333806"
                           z3="0.19167"
                           zFract="0.02316386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61727"
                           xFract="0.18296496"
                           y3="7.24537"
                           yFract="0.81968306"
                           z3="1.30155"
                           zFract="0.15729601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.31421"
                           xFract="0.0355472"
                           y3="6.03375"
                           yFract="0.68261009"
                           z3="2.8657"
                           zFract="0.34632797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81168"
                           xFract="0.20495895"
                           y3="7.49522"
                           yFract="0.84794909"
                           z3="4.37943"
                           zFract="0.52926653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16728"
                           xFract="0.01892472"
                           y3="5.85768"
                           yFract="0.66269094"
                           z3="5.22524"
                           zFract="0.63148506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53827"
                           xFract="0.17402753"
                           y3="7.25186"
                           yFract="0.82041729"
                           z3="6.87944"
                           zFract="0.83139982"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03769"
                           xFract="0.34365989"
                           y3="0.48084"
                           yFract="0.05439838"
                           z3="0.12558"
                           zFract="0.0151767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.71899"
                           xFract="0.53386869"
                           y3="1.56944"
                           yFract="0.17755386"
                           z3="1.41751"
                           zFract="0.1713101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13737"
                           xFract="0.35493688"
                           y3="8.81478"
                           yFract="0.99723353"
                           z3="2.55934"
                           zFract="0.30930349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27267"
                           xFract="0.48337562"
                           y3="1.58902"
                           yFract="0.17976898"
                           z3="4.21742"
                           zFract="0.50968716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.77824"
                           xFract="0.3143078"
                           y3="0.44268"
                           yFract="0.05008127"
                           z3="5.8072"
                           zFract="0.70181658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54379"
                           xFract="0.51404797"
                           y3="1.77943"
                           yFract="0.20131044"
                           z3="6.66678"
                           zFract="0.80569926"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93177"
                           xFract="0.33167695"
                           y3="2.85123"
                           yFract="0.3225653"
                           z3="0.06701"
                           zFract="0.00809835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29957"
                           xFract="0.48641887"
                           y3="4.46475"
                           yFract="0.50510601"
                           z3="1.56237"
                           zFract="0.18881684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82152"
                           xFract="0.31920415"
                           y3="2.79141"
                           yFract="0.31579774"
                           z3="2.48692"
                           zFract="0.30055133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27678"
                           xFract="0.4838406"
                           y3="4.30043"
                           yFract="0.48651617"
                           z3="4.07608"
                           zFract="0.49260582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80325"
                           xFract="0.31713723"
                           y3="2.97835"
                           yFract="0.33694664"
                           z3="5.47868"
                           zFract="0.66211401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40024"
                           xFract="0.49780787"
                           y3="4.31782"
                           yFract="0.48848353"
                           z3="6.92778"
                           zFract="0.83724185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89408"
                           xFract="0.327413"
                           y3="5.75313"
                           yFract="0.650863"
                           z3="8.1922"
                           zFract="0.99005059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5131"
                           xFract="0.51057595"
                           y3="7.2681"
                           yFract="0.82225455"
                           z3="1.19247"
                           zFract="0.14411338"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00438"
                           xFract="0.33989146"
                           y3="6.11077"
                           yFract="0.69132352"
                           z3="2.73597"
                           zFract="0.33064973"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31074"
                           xFract="0.48768256"
                           y3="7.3756"
                           yFract="0.83441624"
                           z3="4.45514"
                           zFract="0.5384163"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85238"
                           xFract="0.3226954"
                           y3="5.59127"
                           yFract="0.63255145"
                           z3="5.76405"
                           zFract="0.69660178"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36447"
                           xFract="0.49376114"
                           y3="7.27023"
                           yFract="0.82249553"
                           z3="6.96444"
                           zFract="0.84167231"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69111"
                           xFract="0.64384655"
                           y3="0.06289"
                           yFract="0.00711487"
                           z3="7.91077"
                           zFract="0.95603897"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31816"
                           xFract="0.82791794"
                           y3="1.05971"
                           yFract="0.11988709"
                           z3="1.35536"
                           zFract="0.1637991"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.64231"
                           xFract="0.63832571"
                           y3="8.69723"
                           yFract="0.98393486"
                           z3="2.92205"
                           zFract="0.35313802"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35825"
                           xFract="0.8324534"
                           y3="1.22031"
                           yFract="0.13805609"
                           z3="4.22258"
                           zFract="0.51031076"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85256"
                           xFract="0.66211171"
                           y3="0.0889"
                           yFract="0.01005743"
                           z3="5.5306"
                           zFract="0.66838868"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51303"
                           xFract="0.84996397"
                           y3="1.53515"
                           yFract="0.17367456"
                           z3="6.77395"
                           zFract="0.81865106"/>
                     <atom elementType="Cu"
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                           x3="6.00157"
                           xFract="0.67896951"
                           y3="3.30027"
                           yFract="0.37336608"
                           z3="0.02334"
                           zFract="0.00282071"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40238"
                           xFract="0.83744592"
                           y3="4.76613"
                           yFract="0.53920173"
                           z3="1.51145"
                           zFract="0.18266302"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.17037"
                           xFract="0.69806618"
                           y3="2.97504"
                           yFract="0.33657217"
                           z3="2.85734"
                           zFract="0.34531764"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54433"
                           xFract="0.853505"
                           y3="4.6737"
                           yFract="0.52874494"
                           z3="3.98872"
                           zFract="0.48204812"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.10933"
                           xFract="0.69116061"
                           y3="3.05884"
                           yFract="0.34605263"
                           z3="5.28827"
                           zFract="0.63910242"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61519"
                           xFract="0.86152153"
                           y3="4.4858"
                           yFract="0.50748744"
                           z3="6.76662"
                           zFract="0.8177652"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84299"
                           xFract="0.66102904"
                           y3="5.93953"
                           yFract="0.6719508"
                           z3="0.18116"
                           zFract="0.0218937"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1964"
                           xFract="0.81414299"
                           y3="7.45646"
                           yFract="0.84356409"
                           z3="1.55788"
                           zFract="0.18827421"/>
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                           x3="5.68725"
                           xFract="0.64340986"
                           y3="5.97055"
                           yFract="0.67546015"
                           z3="2.9104"
                           zFract="0.35173009"/>
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                           id="a52"
                           x3="7.31969"
                           xFract="0.82809103"
                           y3="7.2365"
                           yFract="0.81867958"
                           z3="4.07377"
                           zFract="0.49232665"/>
                     <atom elementType="Cu"
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                           x3="5.87943"
                           xFract="0.66515157"
                           y3="5.77316"
                           yFract="0.65312903"
                           z3="5.47539"
                           zFract="0.6617164"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4861"
                           xFract="0.84691733"
                           y3="7.06083"
                           yFract="0.79880569"
                           z3="7.02823"
                           zFract="0.84938151"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s21s32s34;s9;s22s24s37s40;s37s40s41;s20s26;s7s9s43;s9s20s28s40s44;s9s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.603">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76993"
                           xFract="0.99215956"
                           y3="8.80724"
                           yFract="0.99638051"
                           z3="8.08057"
                           zFract="0.97655979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1834"
                           xFract="0.13388039"
                           y3="1.20572"
                           yFract="0.13640549"
                           z3="1.35097"
                           zFract="0.16326855"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10184"
                           xFract="0.01152136"
                           y3="8.66812"
                           yFract="0.98064159"
                           z3="2.80551"
                           zFract="0.33905383"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49068"
                           xFract="0.16864358"
                           y3="1.39001"
                           yFract="0.15725459"
                           z3="3.89106"
                           zFract="0.47024563"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77792"
                           xFract="0.99306348"
                           y3="8.68408"
                           yFract="0.98244718"
                           z3="5.57377"
                           zFract="0.6736059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28048"
                           xFract="0.14486324"
                           y3="1.77229"
                           yFract="0.20050268"
                           z3="6.9181"
                           zFract="0.83607199"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71046"
                           xFract="0.9854316"
                           y3="3.06425"
                           yFract="0.34666467"
                           z3="0.30282"
                           zFract="0.03659666"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46553"
                           xFract="0.16579831"
                           y3="4.3863"
                           yFract="0.49623081"
                           z3="1.39539"
                           zFract="0.16863684"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.41312"
                           xFract="0.95179294"
                           y3="2.67355"
                           yFract="0.30246401"
                           z3="2.78628"
                           zFract="0.33672983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56601"
                           xFract="0.17716581"
                           y3="4.31351"
                           yFract="0.48799593"
                           z3="3.77114"
                           zFract="0.45575296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07237"
                           xFract="0.00818736"
                           y3="2.89054"
                           yFract="0.32701252"
                           z3="5.22896"
                           zFract="0.63193464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30453"
                           xFract="0.14758406"
                           y3="4.32371"
                           yFract="0.48914988"
                           z3="6.97764"
                           zFract="0.84326757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06721"
                           xFract="0.0076036"
                           y3="5.86944"
                           yFract="0.66402138"
                           z3="0.20345"
                           zFract="0.02458751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62823"
                           xFract="0.18420489"
                           y3="7.26016"
                           yFract="0.82135629"
                           z3="1.30219"
                           zFract="0.15737335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30891"
                           xFract="0.0349476"
                           y3="6.02305"
                           yFract="0.68139958"
                           z3="2.85676"
                           zFract="0.34524754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81089"
                           xFract="0.20486957"
                           y3="7.49089"
                           yFract="0.84745923"
                           z3="4.36966"
                           zFract="0.5280858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1764"
                           xFract="0.01995648"
                           y3="5.83793"
                           yFract="0.66045659"
                           z3="5.23048"
                           zFract="0.63211833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51236"
                           xFract="0.17109628"
                           y3="7.25734"
                           yFract="0.82103725"
                           z3="6.86987"
                           zFract="0.83024326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05512"
                           xFract="0.34563178"
                           y3="0.4805"
                           yFract="0.05435992"
                           z3="0.11658"
                           zFract="0.01408902"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.70246"
                           xFract="0.53199862"
                           y3="1.55622"
                           yFract="0.17605825"
                           z3="1.4076"
                           zFract="0.17011245"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14773"
                           xFract="0.35610893"
                           y3="8.81584"
                           yFract="0.99735345"
                           z3="2.55388"
                           zFract="0.30864364"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27651"
                           xFract="0.48381005"
                           y3="1.58284"
                           yFract="0.17906983"
                           z3="4.21849"
                           zFract="0.50981647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.78393"
                           xFract="0.31495152"
                           y3="0.44058"
                           yFract="0.04984369"
                           z3="5.79613"
                           zFract="0.70047874"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55166"
                           xFract="0.51493831"
                           y3="1.7681"
                           yFract="0.20002866"
                           z3="6.64323"
                           zFract="0.80285317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94516"
                           xFract="0.33319179"
                           y3="2.8504"
                           yFract="0.3224714"
                           z3="0.06585"
                           zFract="0.00795816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29504"
                           xFract="0.48590639"
                           y3="4.45652"
                           yFract="0.50417494"
                           z3="1.56034"
                           zFract="0.18857151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81483"
                           xFract="0.3184473"
                           y3="2.79473"
                           yFract="0.31617334"
                           z3="2.4813"
                           zFract="0.29987214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26776"
                           xFract="0.48282014"
                           y3="4.31727"
                           yFract="0.48842131"
                           z3="4.08453"
                           zFract="0.49362703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80613"
                           xFract="0.31746305"
                           y3="2.99082"
                           yFract="0.33835739"
                           z3="5.49191"
                           zFract="0.66371289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39556"
                           xFract="0.49727841"
                           y3="4.3302"
                           yFract="0.48988411"
                           z3="6.92896"
                           zFract="0.83738445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88629"
                           xFract="0.32653171"
                           y3="5.76452"
                           yFract="0.65215157"
                           z3="8.20684"
                           zFract="0.99181987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53073"
                           xFract="0.51257046"
                           y3="7.27011"
                           yFract="0.82248195"
                           z3="1.18782"
                           zFract="0.14355141"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99932"
                           xFract="0.33931901"
                           y3="6.10946"
                           yFract="0.69117532"
                           z3="2.72812"
                           zFract="0.32970103"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31083"
                           xFract="0.48769274"
                           y3="7.3734"
                           yFract="0.83416735"
                           z3="4.45512"
                           zFract="0.53841388"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83919"
                           xFract="0.32120319"
                           y3="5.59393"
                           yFract="0.63285238"
                           z3="5.76877"
                           zFract="0.6971722"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37843"
                           xFract="0.49534046"
                           y3="7.2756"
                           yFract="0.82310304"
                           z3="6.96886"
                           zFract="0.84220648"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6859"
                           xFract="0.64325713"
                           y3="0.06629"
                           yFract="0.00749952"
                           z3="7.91651"
                           zFract="0.95673267"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32156"
                           xFract="0.82830259"
                           y3="1.08215"
                           yFract="0.12242577"
                           z3="1.37549"
                           zFract="0.16623186"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6270"
                           xFract="0.63659366"
                           y3="8.69886"
                           yFract="0.98411927"
                           z3="2.90684"
                           zFract="0.35129985"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37067"
                           xFract="0.8338585"
                           y3="1.22793"
                           yFract="0.13891815"
                           z3="4.21551"
                           zFract="0.50945633"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85505"
                           xFract="0.66239341"
                           y3="0.08959"
                           yFract="0.01013549"
                           z3="5.54033"
                           zFract="0.66956458"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52388"
                           xFract="0.85119145"
                           y3="1.53205"
                           yFract="0.17332385"
                           z3="6.77455"
                           zFract="0.81872357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99842"
                           xFract="0.67861314"
                           y3="3.30875"
                           yFract="0.37432544"
                           z3="0.01232"
                           zFract="0.00148891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40008"
                           xFract="0.83718571"
                           y3="4.75283"
                           yFract="0.53769708"
                           z3="1.50303"
                           zFract="0.18164544"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.16431"
                           xFract="0.6973806"
                           y3="2.98025"
                           yFract="0.33716159"
                           z3="2.85147"
                           zFract="0.34460823"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54153"
                           xFract="0.85318823"
                           y3="4.67506"
                           yFract="0.5288988"
                           z3="3.99426"
                           zFract="0.48271764"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.11487"
                           xFract="0.69178736"
                           y3="3.04298"
                           yFract="0.34425836"
                           z3="5.29415"
                           zFract="0.63981303"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61898"
                           xFract="0.8619503"
                           y3="4.4663"
                           yFract="0.50528137"
                           z3="6.7828"
                           zFract="0.8197206"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83456"
                           xFract="0.66007533"
                           y3="5.95423"
                           yFract="0.67361384"
                           z3="0.19392"
                           zFract="0.02343578"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18974"
                           xFract="0.81338953"
                           y3="7.46751"
                           yFract="0.8448142"
                           z3="1.56634"
                           zFract="0.18929663"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.68272"
                           xFract="0.64289737"
                           y3="5.97124"
                           yFract="0.67553821"
                           z3="2.91667"
                           zFract="0.35248784"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31993"
                           xFract="0.82811818"
                           y3="7.23832"
                           yFract="0.81888548"
                           z3="4.07802"
                           zFract="0.49284027"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87275"
                           xFract="0.66439584"
                           y3="5.76386"
                           yFract="0.6520769"
                           z3="5.47576"
                           zFract="0.66176111"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49081"
                           xFract="0.84745018"
                           y3="7.07155"
                           yFract="0.80001846"
                           z3="7.02354"
                           zFract="0.84881471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s13s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s12s16s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s21s32s34;s9;s22s24s37s40;s37s40s41;s20s26;s7s9s43;s9s20s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s47;s26s32s43s44;s39s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.604">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76499"
                           xFract="0.99160069"
                           y3="8.79459"
                           yFract="0.99494939"
                           z3="8.07532"
                           zFract="0.97592531"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17255"
                           xFract="0.1326529"
                           y3="1.19824"
                           yFract="0.13555927"
                           z3="1.34432"
                           zFract="0.16246488"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11402"
                           xFract="0.01289931"
                           y3="8.68213"
                           yFract="0.98222657"
                           z3="2.80533"
                           zFract="0.33903208"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49116"
                           xFract="0.16869789"
                           y3="1.37478"
                           yFract="0.15553159"
                           z3="3.90195"
                           zFract="0.47156172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79455"
                           xFract="0.99494487"
                           y3="8.67489"
                           yFract="0.98140749"
                           z3="5.56445"
                           zFract="0.67247955"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.26982"
                           xFract="0.14365725"
                           y3="1.77297"
                           yFract="0.20057961"
                           z3="6.92097"
                           zFract="0.83641884"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70321"
                           xFract="0.98461139"
                           y3="3.06517"
                           yFract="0.34676876"
                           z3="0.30862"
                           zFract="0.0372976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46575"
                           xFract="0.1658232"
                           y3="4.38455"
                           yFract="0.49603283"
                           z3="1.37682"
                           zFract="0.1663926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.42038"
                           xFract="0.95261427"
                           y3="2.67249"
                           yFract="0.30234409"
                           z3="2.80036"
                           zFract="0.33843144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56433"
                           xFract="0.17697575"
                           y3="4.29873"
                           yFract="0.48632384"
                           z3="3.7756"
                           zFract="0.45629196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06584"
                           xFract="0.00744861"
                           y3="2.8952"
                           yFract="0.32753971"
                           z3="5.22184"
                           zFract="0.63107416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31009"
                           xFract="0.14821308"
                           y3="4.32263"
                           yFract="0.4890277"
                           z3="6.98919"
                           zFract="0.84466342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07308"
                           xFract="0.00826769"
                           y3="5.87618"
                           yFract="0.66478389"
                           z3="0.2143"
                           zFract="0.02589876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63886"
                           xFract="0.18540748"
                           y3="7.2772"
                           yFract="0.82328406"
                           z3="1.30194"
                           zFract="0.15734314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.30303"
                           xFract="0.03428238"
                           y3="6.01365"
                           yFract="0.68033614"
                           z3="2.84663"
                           zFract="0.3440233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8098"
                           xFract="0.20474626"
                           y3="7.48694"
                           yFract="0.84701236"
                           z3="4.35948"
                           zFract="0.52685551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18656"
                           xFract="0.0211059"
                           y3="5.81908"
                           yFract="0.65832405"
                           z3="5.23783"
                           zFract="0.6330066"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4863"
                           xFract="0.16814806"
                           y3="7.26358"
                           yFract="0.8217432"
                           z3="6.86082"
                           zFract="0.82914954"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07262"
                           xFract="0.34761159"
                           y3="0.47809"
                           yFract="0.05408727"
                           z3="0.10619"
                           zFract="0.01283336"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6866"
                           xFract="0.53020434"
                           y3="1.54381"
                           yFract="0.17465428"
                           z3="1.39776"
                           zFract="0.16892326"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15754"
                           xFract="0.35721876"
                           y3="8.81695"
                           yFract="0.99747902"
                           z3="2.54918"
                           zFract="0.30807563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28097"
                           xFract="0.48431462"
                           y3="1.57661"
                           yFract="0.17836501"
                           z3="4.21826"
                           zFract="0.50978868"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79004"
                           xFract="0.31564275"
                           y3="0.43658"
                           yFract="0.04939116"
                           z3="5.78468"
                           zFract="0.69909497"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55985"
                           xFract="0.51586487"
                           y3="1.7575"
                           yFract="0.19882946"
                           z3="6.62131"
                           zFract="0.80020408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95868"
                           xFract="0.33472133"
                           y3="2.85043"
                           yFract="0.32247479"
                           z3="0.0643"
                           zFract="0.00777084"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29119"
                           xFract="0.48547083"
                           y3="4.44772"
                           yFract="0.50317938"
                           z3="1.55747"
                           zFract="0.18822466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8091"
                           xFract="0.31779905"
                           y3="2.79696"
                           yFract="0.31642563"
                           z3="2.47639"
                           zFract="0.29927875"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25884"
                           xFract="0.48181101"
                           y3="4.3340"
                           yFract="0.49031401"
                           z3="4.09299"
                           zFract="0.49464944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80838"
                           xFract="0.31771759"
                           y3="3.00363"
                           yFract="0.33980661"
                           z3="5.50508"
                           zFract="0.66530452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39162"
                           xFract="0.49683267"
                           y3="4.34242"
                           yFract="0.49126658"
                           z3="6.92997"
                           zFract="0.83750651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87901"
                           xFract="0.32570811"
                           y3="5.77562"
                           yFract="0.65340733"
                           z3="8.22213"
                           zFract="0.99366771"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54573"
                           xFract="0.51426744"
                           y3="7.27481"
                           yFract="0.82301367"
                           z3="1.18456"
                           zFract="0.14315743"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99466"
                           xFract="0.33879182"
                           y3="6.10742"
                           yFract="0.69094453"
                           z3="2.72118"
                           zFract="0.32886232"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31025"
                           xFract="0.48762712"
                           y3="7.37126"
                           yFract="0.83392525"
                           z3="4.4552"
                           zFract="0.53842355"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82626"
                           xFract="0.31974039"
                           y3="5.59749"
                           yFract="0.63325513"
                           z3="5.77125"
                           zFract="0.69747192"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3914"
                           xFract="0.49680778"
                           y3="7.2807"
                           yFract="0.82368002"
                           z3="6.97215"
                           zFract="0.84260409"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68217"
                           xFract="0.64283515"
                           y3="0.06999"
                           yFract="0.00791811"
                           z3="7.92384"
                           zFract="0.95761852"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32401"
                           xFract="0.82857976"
                           y3="1.1053"
                           yFract="0.12504478"
                           z3="1.39527"
                           zFract="0.16862233"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61213"
                           xFract="0.63491139"
                           y3="8.70105"
                           yFract="0.98436703"
                           z3="2.89198"
                           zFract="0.34950398"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38279"
                           xFract="0.83522966"
                           y3="1.2350"
                           yFract="0.139718"
                           z3="4.20792"
                           zFract="0.50853906"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85754"
                           xFract="0.66267511"
                           y3="0.08896"
                           yFract="0.01006422"
                           z3="5.54995"
                           zFract="0.67072719"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53375"
                           xFract="0.85230806"
                           y3="1.52984"
                           yFract="0.17307383"
                           z3="6.77583"
                           zFract="0.81887826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99595"
                           xFract="0.6783337"
                           y3="3.31595"
                           yFract="0.37513999"
                           z3="0.00188"
                           zFract="0.0002272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39733"
                           xFract="0.8368746"
                           y3="4.73868"
                           yFract="0.53609626"
                           z3="1.49566"
                           zFract="0.18075475"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.15609"
                           xFract="0.69645066"
                           y3="2.98554"
                           yFract="0.33776006"
                           z3="2.84486"
                           zFract="0.34380939"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5376"
                           xFract="0.85274362"
                           y3="4.67522"
                           yFract="0.5289169"
                           z3="3.99969"
                           zFract="0.48337387"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.12035"
                           xFract="0.69240732"
                           y3="3.02769"
                           yFract="0.34252857"
                           z3="5.30068"
                           zFract="0.6406022"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62226"
                           xFract="0.86232138"
                           y3="4.44688"
                           yFract="0.50308435"
                           z3="6.79905"
                           zFract="0.82168446"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82799"
                           xFract="0.65933206"
                           y3="5.96611"
                           yFract="0.67495785"
                           z3="0.20401"
                           zFract="0.02465519"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18383"
                           xFract="0.81272092"
                           y3="7.47793"
                           yFract="0.84599304"
                           z3="1.57372"
                           zFract="0.19018852"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6780"
                           xFract="0.64236339"
                           y3="5.9716"
                           yFract="0.67557894"
                           z3="2.92267"
                           zFract="0.35321295"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32031"
                           xFract="0.82816117"
                           y3="7.2410"
                           yFract="0.81918868"
                           z3="4.08312"
                           zFract="0.49345662"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86594"
                           xFract="0.66362541"
                           y3="5.75449"
                           yFract="0.65101686"
                           z3="5.47675"
                           zFract="0.66188076"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49457"
                           xFract="0.84787555"
                           y3="7.08268"
                           yFract="0.80127762"
                           z3="7.01775"
                           zFract="0.84811498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s3s8s10s13s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s12s16s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s21s32s34;s9;s22s24s37s40;s37s40s41;s20s26;s7s9s43;s9s20s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s47;s26s32s43s44;s32s39s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.605">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76037"
                           xFract="0.99107802"
                           y3="8.78108"
                           yFract="0.99342098"
                           z3="8.07059"
                           zFract="0.97535367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16265"
                           xFract="0.1315329"
                           y3="1.19248"
                           yFract="0.13490763"
                           z3="1.3374"
                           zFract="0.16162858"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1253"
                           xFract="0.01417544"
                           y3="8.69453"
                           yFract="0.98362941"
                           z3="2.80593"
                           zFract="0.33910459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49199"
                           xFract="0.16879178"
                           y3="1.35981"
                           yFract="0.153838"
                           z3="3.91371"
                           zFract="0.47298295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81176"
                           xFract="0.99689187"
                           y3="8.66571"
                           yFract="0.98036894"
                           z3="5.55477"
                           zFract="0.6713097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.25849"
                           xFract="0.14237547"
                           y3="1.7730"
                           yFract="0.200583"
                           z3="6.92498"
                           zFract="0.83690346"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69512"
                           xFract="0.98369615"
                           y3="3.06507"
                           yFract="0.34675744"
                           z3="0.31368"
                           zFract="0.03790912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4664"
                           xFract="0.16589674"
                           y3="4.38304"
                           yFract="0.495862"
                           z3="1.35854"
                           zFract="0.16418341"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.43061"
                           xFract="0.95377161"
                           y3="2.67288"
                           yFract="0.30238821"
                           z3="2.81332"
                           zFract="0.3399977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56273"
                           xFract="0.17679474"
                           y3="4.28371"
                           yFract="0.4846246"
                           z3="3.78155"
                           zFract="0.45701103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05909"
                           xFract="0.00668497"
                           y3="2.90073"
                           yFract="0.32816533"
                           z3="5.21485"
                           zFract="0.6302294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31511"
                           xFract="0.148781"
                           y3="4.32107"
                           yFract="0.48885121"
                           z3="7.00097"
                           zFract="0.84608707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07893"
                           xFract="0.00892951"
                           y3="5.8837"
                           yFract="0.66563464"
                           z3="0.22414"
                           zFract="0.02708795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6490"
                           xFract="0.18655464"
                           y3="7.29648"
                           yFract="0.82546524"
                           z3="1.30085"
                           zFract="0.15721141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.29665"
                           xFract="0.0335606"
                           y3="6.00555"
                           yFract="0.67941977"
                           z3="2.83544"
                           zFract="0.34267096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8084"
                           xFract="0.20458788"
                           y3="7.48332"
                           yFract="0.84660282"
                           z3="4.3489"
                           zFract="0.52557689"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19765"
                           xFract="0.02236054"
                           y3="5.80118"
                           yFract="0.65629899"
                           z3="5.24711"
                           zFract="0.63412811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46035"
                           xFract="0.16521229"
                           y3="7.27045"
                           yFract="0.82252041"
                           z3="6.8524"
                           zFract="0.82813196"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08987"
                           xFract="0.34956312"
                           y3="0.4736"
                           yFract="0.05357931"
                           z3="0.09437"
                           zFract="0.01140488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.67163"
                           xFract="0.52851076"
                           y3="1.53244"
                           yFract="0.17336797"
                           z3="1.38814"
                           zFract="0.16776065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16663"
                           xFract="0.35824713"
                           y3="8.81812"
                           yFract="0.99761139"
                           z3="2.5453"
                           zFract="0.30760672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.28596"
                           xFract="0.48487915"
                           y3="1.57042"
                           yFract="0.17766473"
                           z3="4.21664"
                           zFract="0.50959289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.79642"
                           xFract="0.31636454"
                           y3="0.43075"
                           yFract="0.0487316"
                           z3="5.77301"
                           zFract="0.69768462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56824"
                           xFract="0.51681404"
                           y3="1.74777"
                           yFract="0.19772868"
                           z3="6.60126"
                           zFract="0.79778098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97225"
                           xFract="0.33625653"
                           y3="2.85125"
                           yFract="0.32256756"
                           z3="0.06225"
                           zFract="0.00752309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28806"
                           xFract="0.48511672"
                           y3="4.43846"
                           yFract="0.50213177"
                           z3="1.55383"
                           zFract="0.18778476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80432"
                           xFract="0.31725828"
                           y3="2.79796"
                           yFract="0.31653876"
                           z3="2.47225"
                           zFract="0.29877842"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25008"
                           xFract="0.48081997"
                           y3="4.35049"
                           yFract="0.49217955"
                           z3="4.10141"
                           zFract="0.49566702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81002"
                           xFract="0.31790313"
                           y3="3.01657"
                           yFract="0.34127054"
                           z3="5.51811"
                           zFract="0.66687923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38837"
                           xFract="0.49646499"
                           y3="4.35447"
                           yFract="0.49262982"
                           z3="6.93081"
                           zFract="0.83760803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87233"
                           xFract="0.32495238"
                           y3="5.78648"
                           yFract="0.65463595"
                           z3="8.23784"
                           zFract="0.99556631"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55769"
                           xFract="0.5156205"
                           y3="7.2824"
                           yFract="0.82387234"
                           z3="1.18295"
                           zFract="0.14296286"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99045"
                           xFract="0.33831553"
                           y3="6.10462"
                           yFract="0.69062776"
                           z3="2.71515"
                           zFract="0.32813357"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30902"
                           xFract="0.48748797"
                           y3="7.36921"
                           yFract="0.83369333"
                           z3="4.4554"
                           zFract="0.53844772"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81366"
                           xFract="0.31831493"
                           y3="5.6020"
                           yFract="0.63376536"
                           z3="5.77158"
                           zFract="0.6975118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40324"
                           xFract="0.49814727"
                           y3="7.28541"
                           yFract="0.82421287"
                           z3="6.97424"
                           zFract="0.84285667"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68007"
                           xFract="0.64259757"
                           y3="0.07407"
                           yFract="0.00837969"
                           z3="7.93275"
                           zFract="0.95869532"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32548"
                           xFract="0.82874607"
                           y3="1.12894"
                           yFract="0.12771922"
                           z3="1.41451"
                           zFract="0.17094754"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.59788"
                           xFract="0.63329926"
                           y3="8.7038"
                           yFract="0.98467814"
                           z3="2.8777"
                           zFract="0.3477782"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39438"
                           xFract="0.83654086"
                           y3="1.24122"
                           yFract="0.14042168"
                           z3="4.20002"
                           zFract="0.50758432"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86019"
                           xFract="0.66297491"
                           y3="0.0870"
                           yFract="0.00984248"
                           z3="5.55925"
                           zFract="0.67185112"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54262"
                           xFract="0.85331155"
                           y3="1.52847"
                           yFract="0.17291884"
                           z3="6.77774"
                           zFract="0.81910909"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99409"
                           xFract="0.67812328"
                           y3="3.32178"
                           yFract="0.37579955"
                           z3="8.26659"
                           zFract="0.99904083"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39411"
                           xFract="0.83651031"
                           y3="4.72385"
                           yFract="0.53441851"
                           z3="1.4894"
                           zFract="0.17999821"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.14582"
                           xFract="0.69528879"
                           y3="2.99087"
                           yFract="0.33836305"
                           z3="2.83756"
                           zFract="0.34292717"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53254"
                           xFract="0.85217118"
                           y3="4.6742"
                           yFract="0.52880151"
                           z3="4.00495"
                           zFract="0.48400956"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.12576"
                           xFract="0.69301937"
                           y3="3.0131"
                           yFract="0.34087797"
                           z3="5.30775"
                           zFract="0.64145663"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62506"
                           xFract="0.86263815"
                           y3="4.42772"
                           yFract="0.50091674"
                           z3="6.81525"
                           zFract="0.82364228"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82366"
                           xFract="0.65884219"
                           y3="5.9748"
                           yFract="0.67594096"
                           z3="0.21119"
                           zFract="0.02552291"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17877"
                           xFract="0.81214847"
                           y3="7.48773"
                           yFract="0.84710173"
                           z3="1.58002"
                           zFract="0.19094989"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.67314"
                           xFract="0.64181357"
                           y3="5.9716"
                           yFract="0.67557894"
                           z3="2.92833"
                           zFract="0.35389698"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32087"
                           xFract="0.82822453"
                           y3="7.24448"
                           yFract="0.81958238"
                           z3="4.08903"
                           zFract="0.49417086"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85912"
                           xFract="0.66285385"
                           y3="5.74512"
                           yFract="0.64995681"
                           z3="5.4784"
                           zFract="0.66208017"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4973"
                           xFract="0.8481844"
                           y3="7.09398"
                           yFract="0.80255601"
                           z3="7.01088"
                           zFract="0.84728472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s12s16s17s18s28s29s30s31s34;s31s34s35;s24;s7s9s20;s21s32s34;s9;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s26s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.606">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75602"
                           xFract="0.99058589"
                           y3="8.76691"
                           yFract="0.9918179"
                           z3="8.06656"
                           zFract="0.97486664"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15391"
                           xFract="0.13054412"
                           y3="1.18849"
                           yFract="0.13445623"
                           z3="1.33008"
                           zFract="0.16074394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13547"
                           xFract="0.01532599"
                           y3="8.70506"
                           yFract="0.98482069"
                           z3="2.80731"
                           zFract="0.33927137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49326"
                           xFract="0.16893546"
                           y3="1.3453"
                           yFract="0.15219645"
                           z3="3.92628"
                           zFract="0.47450207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82934"
                           xFract="0.99888073"
                           y3="8.65673"
                           yFract="0.97935302"
                           z3="5.54474"
                           zFract="0.67009754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24669"
                           xFract="0.14104051"
                           y3="1.77235"
                           yFract="0.20050947"
                           z3="6.93002"
                           zFract="0.83751256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68627"
                           xFract="0.98269494"
                           y3="3.06384"
                           yFract="0.34661829"
                           z3="0.3180"
                           zFract="0.0384312"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46752"
                           xFract="0.16602345"
                           y3="4.3817"
                           yFract="0.4957104"
                           z3="1.34079"
                           zFract="0.16203827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.44373"
                           xFract="0.95525591"
                           y3="2.67491"
                           yFract="0.30261787"
                           z3="2.82503"
                           zFract="0.34141288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56116"
                           xFract="0.17661712"
                           y3="4.26864"
                           yFract="0.4829197"
                           z3="3.78875"
                           zFract="0.45788118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05221"
                           xFract="0.00590662"
                           y3="2.9071"
                           yFract="0.32888598"
                           z3="5.20816"
                           zFract="0.6294209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31955"
                           xFract="0.14928331"
                           y3="4.31902"
                           yFract="0.48861929"
                           z3="7.01299"
                           zFract="0.84753972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08461"
                           xFract="0.0095721"
                           y3="5.89205"
                           yFract="0.66657929"
                           z3="0.23291"
                           zFract="0.02814783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65851"
                           xFract="0.18763052"
                           y3="7.31795"
                           yFract="0.82789418"
                           z3="1.29899"
                           zFract="0.15698662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28985"
                           xFract="0.0327913"
                           y3="5.99873"
                           yFract="0.67864821"
                           z3="2.82332"
                           zFract="0.34120622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80671"
                           xFract="0.20439668"
                           y3="7.4800"
                           yFract="0.84622722"
                           z3="4.33791"
                           zFract="0.52424872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20956"
                           xFract="0.02370794"
                           y3="5.78423"
                           yFract="0.6543814"
                           z3="5.25812"
                           zFract="0.6354587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43475"
                           xFract="0.16231611"
                           y3="7.27775"
                           yFract="0.82334628"
                           z3="6.84469"
                           zFract="0.82720019"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1066"
                           xFract="0.35145581"
                           y3="0.46706"
                           yFract="0.05283942"
                           z3="0.08111"
                           zFract="0.00980237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65775"
                           xFract="0.52694049"
                           y3="1.52238"
                           yFract="0.17222987"
                           z3="1.37887"
                           zFract="0.16664035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17485"
                           xFract="0.35917707"
                           y3="8.81933"
                           yFract="0.99774828"
                           z3="2.54226"
                           zFract="0.30723933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29141"
                           xFract="0.48549572"
                           y3="1.5644"
                           yFract="0.17698367"
                           z3="4.21361"
                           zFract="0.50922671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80296"
                           xFract="0.31710442"
                           y3="0.42315"
                           yFract="0.0478718"
                           z3="5.76127"
                           zFract="0.69626581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57666"
                           xFract="0.51776661"
                           y3="1.73903"
                           yFract="0.19673991"
                           z3="6.58329"
                           zFract="0.79560925"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9858"
                           xFract="0.33778947"
                           y3="2.85276"
                           yFract="0.32273839"
                           z3="0.05963"
                           zFract="0.00720645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28572"
                           xFract="0.484852"
                           y3="4.42882"
                           yFract="0.50104118"
                           z3="1.54947"
                           zFract="0.18725784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80044"
                           xFract="0.31681933"
                           y3="2.79767"
                           yFract="0.31650595"
                           z3="2.46891"
                           zFract="0.29837477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24149"
                           xFract="0.47984817"
                           y3="4.36663"
                           yFract="0.4940055"
                           z3="4.10975"
                           zFract="0.49667493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8111"
                           xFract="0.31802531"
                           y3="3.02943"
                           yFract="0.34272542"
                           z3="5.53097"
                           zFract="0.6684334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3858"
                           xFract="0.49617424"
                           y3="4.36636"
                           yFract="0.49397496"
                           z3="6.93152"
                           zFract="0.83769384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86634"
                           xFract="0.32427472"
                           y3="5.79714"
                           yFract="0.65584193"
                           z3="8.2537"
                           zFract="0.99748304"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56634"
                           xFract="0.51659909"
                           y3="7.29297"
                           yFract="0.82506815"
                           z3="1.18314"
                           zFract="0.14298582"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9867"
                           xFract="0.33789129"
                           y3="6.10104"
                           yFract="0.69022274"
                           z3="2.70999"
                           zFract="0.32750997"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30716"
                           xFract="0.48727754"
                           y3="7.36725"
                           yFract="0.83347159"
                           z3="4.45573"
                           zFract="0.5384876"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80142"
                           xFract="0.3169302"
                           y3="5.60752"
                           yFract="0.63438985"
                           z3="5.76988"
                           zFract="0.69730635"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41385"
                           xFract="0.4993476"
                           y3="7.28964"
                           yFract="0.82469142"
                           z3="6.97508"
                           zFract="0.84295819"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6797"
                           xFract="0.64255571"
                           y3="0.07858"
                           yFract="0.00888991"
                           z3="7.94319"
                           zFract="0.95995702"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32597"
                           xFract="0.8288015"
                           y3="1.15283"
                           yFract="0.13042194"
                           z3="1.43305"
                           zFract="0.17318815"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.58445"
                           xFract="0.63177989"
                           y3="8.7071"
                           yFract="0.98505148"
                           z3="2.8642"
                           zFract="0.34614669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4052"
                           xFract="0.83776495"
                           y3="1.24633"
                           yFract="0.14099978"
                           z3="4.19199"
                           zFract="0.50661387"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86317"
                           xFract="0.66331204"
                           y3="0.08368"
                           yFract="0.00946688"
                           z3="5.56801"
                           zFract="0.67290979"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55049"
                           xFract="0.85420189"
                           y3="1.52786"
                           yFract="0.17284983"
                           z3="6.78024"
                           zFract="0.81941122"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99273"
                           xFract="0.67796942"
                           y3="3.32615"
                           yFract="0.37629394"
                           z3="8.25744"
                           zFract="0.99793503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39039"
                           xFract="0.83608946"
                           y3="4.70852"
                           yFract="0.5326842"
                           z3="1.48425"
                           zFract="0.17937582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.13364"
                           xFract="0.69391085"
                           y3="2.99621"
                           yFract="0.33896717"
                           z3="2.82967"
                           zFract="0.34197364"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52636"
                           xFract="0.85147202"
                           y3="4.67206"
                           yFract="0.52855941"
                           z3="4.01001"
                           zFract="0.48462107"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1311"
                           xFract="0.69362349"
                           y3="2.99935"
                           yFract="0.33932241"
                           z3="5.31521"
                           zFract="0.64235819"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62738"
                           xFract="0.86290061"
                           y3="4.40902"
                           yFract="0.49880117"
                           z3="6.83128"
                           zFract="0.82557955"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82182"
                           xFract="0.65863403"
                           y3="5.98004"
                           yFract="0.67653377"
                           z3="0.21535"
                           zFract="0.02602566"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17464"
                           xFract="0.81168124"
                           y3="7.4969"
                           yFract="0.84813915"
                           z3="1.58526"
                           zFract="0.19158316"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66823"
                           xFract="0.64125809"
                           y3="5.97123"
                           yFract="0.67553708"
                           z3="2.9336"
                           zFract="0.35453387"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3216"
                           xFract="0.82830711"
                           y3="7.24869"
                           yFract="0.82005866"
                           z3="4.0957"
                           zFract="0.49497695"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8524"
                           xFract="0.66209361"
                           y3="5.73581"
                           yFract="0.64890355"
                           z3="5.48073"
                           zFract="0.66236175"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49894"
                           xFract="0.84836994"
                           y3="7.10524"
                           yFract="0.80382988"
                           z3="7.00294"
                           zFract="0.84632515"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a45" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s15;s10s12s15s16;s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s12s16s17s18s28s29s30s31s34;s31s34s35;s24;s7s9;s21s32s34;s9;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s26s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s34s44s46s50;s5s39s46s50s51;s28s30s34s36s46s48s51s52;s1s5s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.607">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7519"
                           xFract="0.99011979"
                           y3="8.75229"
                           yFract="0.99016391"
                           z3="8.06338"
                           zFract="0.97448233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14652"
                           xFract="0.12970808"
                           y3="1.18632"
                           yFract="0.13421073"
                           z3="1.32225"
                           zFract="0.15979766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14435"
                           xFract="0.0163306"
                           y3="8.71352"
                           yFract="0.98577778"
                           z3="2.80948"
                           zFract="0.33953362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49506"
                           xFract="0.1691391"
                           y3="1.33145"
                           yFract="0.15062958"
                           z3="3.93962"
                           zFract="0.47611424"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00784"
                           xFract="0.00088695"
                           y3="8.64817"
                           yFract="0.97838461"
                           z3="5.53433"
                           zFract="0.66883947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23463"
                           xFract="0.13967614"
                           y3="1.77098"
                           yFract="0.20035448"
                           z3="6.93597"
                           zFract="0.83823163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67675"
                           xFract="0.98161792"
                           y3="3.06142"
                           yFract="0.34634451"
                           z3="0.3216"
                           zFract="0.03886627"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46914"
                           xFract="0.16620672"
                           y3="4.38042"
                           yFract="0.49556559"
                           z3="1.32384"
                           zFract="0.15998982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.45965"
                           xFract="0.95705697"
                           y3="2.67873"
                           yFract="0.30305003"
                           z3="2.83535"
                           zFract="0.34266008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55959"
                           xFract="0.17643951"
                           y3="4.25368"
                           yFract="0.48122725"
                           z3="3.79701"
                           zFract="0.45887942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04529"
                           xFract="0.00512375"
                           y3="2.91423"
                           yFract="0.32969261"
                           z3="5.20197"
                           zFract="0.62867282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32341"
                           xFract="0.14972"
                           y3="4.31649"
                           yFract="0.48833307"
                           z3="7.02525"
                           zFract="0.84902137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08997"
                           xFract="0.01017848"
                           y3="5.90129"
                           yFract="0.66762463"
                           z3="0.24058"
                           zFract="0.02907477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66729"
                           xFract="0.18862382"
                           y3="7.34151"
                           yFract="0.83055957"
                           z3="1.29642"
                           zFract="0.15667603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.28271"
                           xFract="0.03198354"
                           y3="5.99313"
                           yFract="0.67801467"
                           z3="2.81042"
                           zFract="0.33964722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80473"
                           xFract="0.20417268"
                           y3="7.47692"
                           yFract="0.84587877"
                           z3="4.32652"
                           zFract="0.5228722"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2221"
                           xFract="0.02512661"
                           y3="5.76822"
                           yFract="0.65257016"
                           z3="5.27065"
                           zFract="0.63697299"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40979"
                           xFract="0.15949234"
                           y3="7.28531"
                           yFract="0.82420156"
                           z3="6.8378"
                           zFract="0.82636751"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12254"
                           xFract="0.35325914"
                           y3="0.45849"
                           yFract="0.05186988"
                           z3="0.06638"
                           zFract="0.00802221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.64514"
                           xFract="0.52551389"
                           y3="1.51384"
                           yFract="0.17126372"
                           z3="1.37005"
                           zFract="0.16557443"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18204"
                           xFract="0.35999049"
                           y3="8.8206"
                           yFract="0.99789196"
                           z3="2.5401"
                           zFract="0.30697828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29723"
                           xFract="0.48615414"
                           y3="1.55866"
                           yFract="0.17633429"
                           z3="4.20914"
                           zFract="0.5086865"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.80956"
                           xFract="0.31785109"
                           y3="0.41388"
                           yFract="0.04682306"
                           z3="5.74961"
                           zFract="0.69485666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58498"
                           xFract="0.51870787"
                           y3="1.73137"
                           yFract="0.19587332"
                           z3="6.56759"
                           zFract="0.79371186"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99927"
                           xFract="0.33931336"
                           y3="2.85485"
                           yFract="0.32297484"
                           z3="0.05635"
                           zFract="0.00681006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28419"
                           xFract="0.4846789"
                           y3="4.41891"
                           yFract="0.49992004"
                           z3="1.54447"
                           zFract="0.18665358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7974"
                           xFract="0.3164754"
                           y3="2.79602"
                           yFract="0.31631928"
                           z3="2.46642"
                           zFract="0.29807385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23311"
                           xFract="0.47890012"
                           y3="4.38232"
                           yFract="0.49578054"
                           z3="4.11796"
                           zFract="0.49766714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81166"
                           xFract="0.31808867"
                           y3="3.04202"
                           yFract="0.34414975"
                           z3="5.54362"
                           zFract="0.66996219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38384"
                           xFract="0.49595251"
                           y3="4.37809"
                           yFract="0.495302"
                           z3="6.93213"
                           zFract="0.83776756"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86112"
                           xFract="0.32368417"
                           y3="5.80766"
                           yFract="0.65703208"
                           z3="8.26947"
                           zFract="0.99938889"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57156"
                           xFract="0.51718964"
                           y3="7.30646"
                           yFract="0.8265943"
                           z3="1.18516"
                           zFract="0.14322994"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98342"
                           xFract="0.33752022"
                           y3="6.09667"
                           yFract="0.68972836"
                           z3="2.70566"
                           zFract="0.32698668"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30469"
                           xFract="0.48699811"
                           y3="7.3654"
                           yFract="0.8332623"
                           z3="4.4562"
                           zFract="0.5385444"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78956"
                           xFract="0.31558845"
                           y3="5.61408"
                           yFract="0.63513199"
                           z3="5.76629"
                           zFract="0.69687249"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42317"
                           xFract="0.50040199"
                           y3="7.29331"
                           yFract="0.82510661"
                           z3="6.97466"
                           zFract="0.84290743"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68117"
                           xFract="0.64272202"
                           y3="0.08354"
                           yFract="0.00945105"
                           z3="7.9551"
                           zFract="0.96139638"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32547"
                           xFract="0.82874494"
                           y3="1.17675"
                           yFract="0.13312806"
                           z3="1.45073"
                           zFract="0.17532483"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.57202"
                           xFract="0.63037366"
                           y3="8.71094"
                           yFract="0.9854859"
                           z3="2.85168"
                           zFract="0.34463361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41508"
                           xFract="0.83888269"
                           y3="1.25014"
                           yFract="0.14143082"
                           z3="4.18401"
                           zFract="0.50564947"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86661"
                           xFract="0.66370121"
                           y3="0.07898"
                           yFract="0.00893516"
                           z3="5.5761"
                           zFract="0.67388749"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55735"
                           xFract="0.85497798"
                           y3="1.52795"
                           yFract="0.17286001"
                           z3="6.78329"
                           zFract="0.81977982"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99176"
                           xFract="0.67785968"
                           y3="3.32896"
                           yFract="0.37661184"
                           z3="8.24899"
                           zFract="0.99691382"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38619"
                           xFract="0.83561431"
                           y3="4.69285"
                           yFract="0.53091142"
                           z3="1.48025"
                           zFract="0.17889241"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.1197"
                           xFract="0.69233379"
                           y3="3.00151"
                           yFract="0.33956677"
                           z3="2.8213"
                           zFract="0.3409621"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5191"
                           xFract="0.85065068"
                           y3="4.6689"
                           yFract="0.52820191"
                           z3="4.01483"
                           zFract="0.48520358"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13639"
                           xFract="0.69422196"
                           y3="2.98657"
                           yFract="0.33787658"
                           z3="5.32294"
                           zFract="0.64329238"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62927"
                           xFract="0.86311443"
                           y3="4.39095"
                           yFract="0.49675687"
                           z3="6.84698"
                           zFract="0.82747694"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8226"
                           xFract="0.65872227"
                           y3="5.98173"
                           yFract="0.67672497"
                           z3="0.21645"
                           zFract="0.0261586"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17149"
                           xFract="0.81132487"
                           y3="7.50547"
                           yFract="0.84910869"
                           z3="1.58945"
                           zFract="0.19208954"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66334"
                           xFract="0.64070488"
                           y3="5.9705"
                           yFract="0.67545449"
                           z3="2.9384"
                           zFract="0.35511397"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3225"
                           xFract="0.82840893"
                           y3="7.25358"
                           yFract="0.82061188"
                           z3="4.10308"
                           zFract="0.49586885"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84587"
                           xFract="0.66135486"
                           y3="5.72661"
                           yFract="0.64786274"
                           z3="5.48373"
                           zFract="0.66272431"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49939"
                           xFract="0.84842085"
                           y3="7.11626"
                           yFract="0.80507659"
                           z3="6.99393"
                           zFract="0.84523626"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26;s4s6s10s12s22s23s24s28;s24s29;s12s18s30;s21;s8s10s14s16s26s28s32;s16s21s33;s12s16s17s18s28s29s30s31s34;s31s34s35;s24;s7s9;s21s32s34;s9;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s26s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.608">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74794"
                           xFract="0.98967179"
                           y3="8.73742"
                           yFract="0.98848164"
                           z3="8.06122"
                           zFract="0.97422128"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14061"
                           xFract="0.12903947"
                           y3="1.18598"
                           yFract="0.13417227"
                           z3="1.31382"
                           zFract="0.15877887"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15181"
                           xFract="0.01717457"
                           y3="8.71978"
                           yFract="0.98648599"
                           z3="2.81239"
                           zFract="0.3398853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49746"
                           xFract="0.16941062"
                           y3="1.31846"
                           yFract="0.14915999"
                           z3="3.95367"
                           zFract="0.47781222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0255"
                           xFract="0.00288487"
                           y3="8.64026"
                           yFract="0.97748973"
                           z3="5.52351"
                           zFract="0.66753184"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22249"
                           xFract="0.13830272"
                           y3="1.76888"
                           yFract="0.2001169"
                           z3="6.94272"
                           zFract="0.83904739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66666"
                           xFract="0.98047642"
                           y3="3.05774"
                           yFract="0.34592818"
                           z3="0.32452"
                           zFract="0.03921916"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47129"
                           xFract="0.16644995"
                           y3="4.3791"
                           yFract="0.49541626"
                           z3="1.30791"
                           zFract="0.15806463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.47822"
                           xFract="0.95915783"
                           y3="2.68448"
                           yFract="0.30370054"
                           z3="2.84418"
                           zFract="0.34372721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5580"
                           xFract="0.17625963"
                           y3="4.23903"
                           yFract="0.47956986"
                           z3="3.80612"
                           zFract="0.45998039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03842"
                           xFract="0.00434653"
                           y3="2.92209"
                           yFract="0.33058183"
                           z3="5.19646"
                           zFract="0.62800692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32667"
                           xFract="0.15008881"
                           y3="4.31348"
                           yFract="0.48799254"
                           z3="7.03772"
                           zFract="0.85052841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09487"
                           xFract="0.01073283"
                           y3="5.91143"
                           yFract="0.66877179"
                           z3="0.24713"
                           zFract="0.02986636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.67527"
                           xFract="0.18952661"
                           y3="7.36706"
                           yFract="0.83345009"
                           z3="1.29324"
                           zFract="0.15629172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.27528"
                           xFract="0.03114297"
                           y3="5.98868"
                           yFract="0.67751123"
                           z3="2.79691"
                           zFract="0.3380145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80248"
                           xFract="0.20391813"
                           y3="7.47404"
                           yFract="0.84555295"
                           z3="4.31474"
                           zFract="0.52144856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23509"
                           xFract="0.0265962"
                           y3="5.75312"
                           yFract="0.65086186"
                           z3="5.28443"
                           zFract="0.63863834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38574"
                           xFract="0.15677151"
                           y3="7.29293"
                           yFract="0.82506362"
                           z3="6.83183"
                           zFract="0.82564602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13746"
                           xFract="0.35494707"
                           y3="0.44794"
                           yFract="0.05067634"
                           z3="0.05016"
                           zFract="0.00606198"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63392"
                           xFract="0.52424455"
                           y3="1.50701"
                           yFract="0.17049103"
                           z3="1.36178"
                           zFract="0.16457497"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18804"
                           xFract="0.36066928"
                           y3="8.82195"
                           yFract="0.99804468"
                           z3="2.53886"
                           zFract="0.30682843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30338"
                           xFract="0.48684991"
                           y3="1.55327"
                           yFract="0.17572451"
                           z3="4.20325"
                           zFract="0.50797467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.81618"
                           xFract="0.31860002"
                           y3="0.40303"
                           yFract="0.04559558"
                           z3="5.73819"
                           zFract="0.69347652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59303"
                           xFract="0.51961858"
                           y3="1.72483"
                           yFract="0.19513344"
                           z3="6.5543"
                           zFract="0.79210573"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01256"
                           xFract="0.34081688"
                           y3="2.85741"
                           yFract="0.32326445"
                           z3="0.05238"
                           zFract="0.00633027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2835"
                           xFract="0.48460084"
                           y3="4.40882"
                           yFract="0.49877854"
                           z3="1.53888"
                           zFract="0.18597801"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79514"
                           xFract="0.31621973"
                           y3="2.79298"
                           yFract="0.31597536"
                           z3="2.46478"
                           zFract="0.29787565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22493"
                           xFract="0.4779747"
                           y3="4.39743"
                           yFract="0.49748997"
                           z3="4.12597"
                           zFract="0.49863517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81176"
                           xFract="0.31809998"
                           y3="3.05415"
                           yFract="0.34552204"
                           z3="5.55605"
                           zFract="0.67146439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38244"
                           xFract="0.49579412"
                           y3="4.3897"
                           yFract="0.49661546"
                           z3="6.93267"
                           zFract="0.83783282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85675"
                           xFract="0.32318979"
                           y3="5.81809"
                           yFract="0.65821205"
                           z3="0.01041"
                           zFract="0.00125808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57338"
                           xFract="0.51739554"
                           y3="7.32263"
                           yFract="0.82842364"
                           z3="1.18888"
                           zFract="0.14367952"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98059"
                           xFract="0.33720005"
                           y3="6.09151"
                           yFract="0.6891446"
                           z3="2.70206"
                           zFract="0.32655161"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30164"
                           xFract="0.48665306"
                           y3="7.36368"
                           yFract="0.83306771"
                           z3="4.45679"
                           zFract="0.5386157"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77811"
                           xFract="0.31429309"
                           y3="5.62169"
                           yFract="0.63599293"
                           z3="5.76097"
                           zFract="0.69622955"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43116"
                           xFract="0.50130591"
                           y3="7.29639"
                           yFract="0.82545506"
                           z3="6.97301"
                           zFract="0.84270802"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68455"
                           xFract="0.6431044"
                           y3="0.08897"
                           yFract="0.01006535"
                           z3="7.96835"
                           zFract="0.96299768"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32399"
                           xFract="0.8285775"
                           y3="1.2005"
                           yFract="0.13581494"
                           z3="1.46746"
                           zFract="0.1773467"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.56079"
                           xFract="0.62910319"
                           y3="8.71533"
                           yFract="0.98598255"
                           z3="2.84033"
                           zFract="0.34326193"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42384"
                           xFract="0.83987373"
                           y3="1.25249"
                           yFract="0.14169668"
                           z3="4.17621"
                           zFract="0.50470681"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87065"
                           xFract="0.66415827"
                           y3="0.07289"
                           yFract="0.00824619"
                           z3="5.58338"
                           zFract="0.6747673"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5632"
                           xFract="0.8556398"
                           y3="1.52864"
                           yFract="0.17293807"
                           z3="6.78684"
                           zFract="0.82020885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99107"
                           xFract="0.67778162"
                           y3="3.33015"
                           yFract="0.37674647"
                           z3="8.24129"
                           zFract="0.99598325"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38153"
                           xFract="0.83508711"
                           y3="4.67702"
                           yFract="0.52912054"
                           z3="1.4774"
                           zFract="0.17854798"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.10422"
                           xFract="0.6905825"
                           y3="3.00674"
                           yFract="0.34015845"
                           z3="2.81255"
                           zFract="0.33990464"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51084"
                           xFract="0.84971621"
                           y3="4.66484"
                           yFract="0.52774259"
                           z3="4.01942"
                           zFract="0.4857583"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14163"
                           xFract="0.69481477"
                           y3="2.97485"
                           yFract="0.33655067"
                           z3="5.33079"
                           zFract="0.64424108"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63076"
                           xFract="0.863283"
                           y3="4.3737"
                           yFract="0.49480535"
                           z3="6.86223"
                           zFract="0.82931994"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82593"
                           xFract="0.659099"
                           y3="5.97995"
                           yFract="0.67652359"
                           z3="0.21461"
                           zFract="0.02593623"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16936"
                           xFract="0.8110839"
                           y3="7.51342"
                           yFract="0.85000809"
                           z3="1.59261"
                           zFract="0.19247143"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65854"
                           xFract="0.64016184"
                           y3="5.96943"
                           yFract="0.67533344"
                           z3="2.94268"
                           zFract="0.35563122"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32356"
                           xFract="0.82852885"
                           y3="7.25903"
                           yFract="0.82122845"
                           z3="4.11111"
                           zFract="0.49683929"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83963"
                           xFract="0.66064891"
                           y3="5.71762"
                           yFract="0.64684568"
                           z3="5.48741"
                           zFract="0.66316905"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49859"
                           xFract="0.84833034"
                           y3="7.12687"
                           yFract="0.80627692"
                           z3="6.98383"
                           zFract="0.84401565"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s26;s6s10s12s22s23s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s24;s7s9;s21s32s34;s9;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s26s28s38s40s44;s9s44s45;s22s24s28s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.609">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7441"
                           xFract="0.98923736"
                           y3="8.72253"
                           yFract="0.9867971"
                           z3="8.06022"
                           zFract="0.97410043"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13629"
                           xFract="0.12855074"
                           y3="1.18744"
                           yFract="0.13433744"
                           z3="1.30474"
                           zFract="0.15768153"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15775"
                           xFract="0.01784657"
                           y3="8.72376"
                           yFract="0.98693625"
                           z3="2.81597"
                           zFract="0.34031796"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5005"
                           xFract="0.16975454"
                           y3="1.30649"
                           yFract="0.1478058"
                           z3="3.96837"
                           zFract="0.47958876"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04284"
                           xFract="0.00484657"
                           y3="8.6332"
                           yFract="0.97669102"
                           z3="5.51226"
                           zFract="0.66617224"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.21045"
                           xFract="0.13694061"
                           y3="1.76604"
                           yFract="0.1997956"
                           z3="6.95014"
                           zFract="0.83994412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65613"
                           xFract="0.97928514"
                           y3="3.05275"
                           yFract="0.34536366"
                           z3="0.3268"
                           zFract="0.03949471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47394"
                           xFract="0.16674975"
                           y3="4.37764"
                           yFract="0.49525109"
                           z3="1.29321"
                           zFract="0.15628809"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.49929"
                           xFract="0.96154152"
                           y3="2.69221"
                           yFract="0.30457505"
                           z3="2.85144"
                           zFract="0.34460461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55638"
                           xFract="0.17607635"
                           y3="4.22483"
                           yFract="0.47796339"
                           z3="3.81586"
                           zFract="0.4611575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03165"
                           xFract="0.00358063"
                           y3="2.93057"
                           yFract="0.33154119"
                           z3="5.19182"
                           zFract="0.62744616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32937"
                           xFract="0.15039426"
                           y3="4.31004"
                           yFract="0.48760337"
                           z3="7.0504"
                           zFract="0.85206082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09918"
                           xFract="0.01122043"
                           y3="5.92248"
                           yFract="0.6700219"
                           z3="0.25255"
                           zFract="0.03052138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68237"
                           xFract="0.19032985"
                           y3="7.39446"
                           yFract="0.83654991"
                           z3="1.2895"
                           zFract="0.15583973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.26764"
                           xFract="0.03027864"
                           y3="5.98533"
                           yFract="0.67713224"
                           z3="2.78298"
                           zFract="0.33633102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79997"
                           xFract="0.20363417"
                           y3="7.47129"
                           yFract="0.84524184"
                           z3="4.30256"
                           zFract="0.51997657"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24834"
                           xFract="0.0280952"
                           y3="5.73887"
                           yFract="0.64924973"
                           z3="5.29924"
                           zFract="0.64042817"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36292"
                           xFract="0.15418984"
                           y3="7.30041"
                           yFract="0.82590985"
                           z3="6.82686"
                           zFract="0.82504538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15116"
                           xFract="0.35649697"
                           y3="0.43548"
                           yFract="0.04926672"
                           z3="0.03247"
                           zFract="0.00392409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62418"
                           xFract="0.52314265"
                           y3="1.50207"
                           yFract="0.16993216"
                           z3="1.35414"
                           zFract="0.16365166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1927"
                           xFract="0.36119648"
                           y3="8.82342"
                           yFract="0.99821099"
                           z3="2.53857"
                           zFract="0.30679338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30978"
                           xFract="0.48757395"
                           y3="1.54833"
                           yFract="0.17516564"
                           z3="4.19599"
                           zFract="0.50709728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82279"
                           xFract="0.31934783"
                           y3="0.39071"
                           yFract="0.0442018"
                           z3="5.72713"
                           zFract="0.69213989"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60067"
                           xFract="0.52048291"
                           y3="1.71943"
                           yFract="0.19452252"
                           z3="6.54354"
                           zFract="0.79080535"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02562"
                           xFract="0.34229439"
                           y3="2.86031"
                           yFract="0.32359254"
                           z3="0.04765"
                           zFract="0.00575864"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28367"
                           xFract="0.48462007"
                           y3="4.39865"
                           yFract="0.49762799"
                           z3="1.53279"
                           zFract="0.18524202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79361"
                           xFract="0.31604663"
                           y3="2.78854"
                           yFract="0.31547306"
                           z3="2.4640"
                           zFract="0.29778138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21698"
                           xFract="0.4770753"
                           y3="4.41188"
                           yFract="0.49912473"
                           z3="4.13377"
                           zFract="0.49957782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81145"
                           xFract="0.31806491"
                           y3="3.06563"
                           yFract="0.3468208"
                           z3="5.56823"
                           zFract="0.67293638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38152"
                           xFract="0.49569004"
                           y3="4.4012"
                           yFract="0.49791648"
                           z3="6.93317"
                           zFract="0.83789324"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8533"
                           xFract="0.32279948"
                           y3="5.82847"
                           yFract="0.65938636"
                           z3="0.02537"
                           zFract="0.00306604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5720"
                           xFract="0.51723942"
                           y3="7.34107"
                           yFract="0.83050979"
                           z3="1.19408"
                           zFract="0.14430795"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97815"
                           xFract="0.33692401"
                           y3="6.08559"
                           yFract="0.68847485"
                           z3="2.69912"
                           zFract="0.3261963"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29806"
                           xFract="0.48624804"
                           y3="7.36209"
                           yFract="0.83288783"
                           z3="4.4575"
                           zFract="0.53870151"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7671"
                           xFract="0.31304751"
                           y3="5.63036"
                           yFract="0.63697378"
                           z3="5.7541"
                           zFract="0.69539929"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43785"
                           xFract="0.50206276"
                           y3="7.29885"
                           yFract="0.82573336"
                           z3="6.9702"
                           zFract="0.84236842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6899"
                           xFract="0.64370966"
                           y3="0.09484"
                           yFract="0.01072944"
                           z3="7.98282"
                           zFract="0.96474642"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32153"
                           xFract="0.8282992"
                           y3="1.22389"
                           yFract="0.1384611"
                           z3="1.48315"
                           zFract="0.17924288"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.55095"
                           xFract="0.62798997"
                           y3="8.72025"
                           yFract="0.98653916"
                           z3="2.83031"
                           zFract="0.34205098"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43139"
                           xFract="0.84072788"
                           y3="1.25332"
                           yFract="0.14179057"
                           z3="4.16867"
                           zFract="0.50379558"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87539"
                           xFract="0.66469451"
                           y3="0.06542"
                           yFract="0.00740109"
                           z3="5.58978"
                           zFract="0.67554076"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56805"
                           xFract="0.85618849"
                           y3="1.52985"
                           yFract="0.17307496"
                           z3="6.79083"
                           zFract="0.82069105"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99055"
                           xFract="0.67772279"
                           y3="3.32964"
                           yFract="0.37668877"
                           z3="8.23435"
                           zFract="0.99514453"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37646"
                           xFract="0.83451354"
                           y3="4.66118"
                           yFract="0.52732853"
                           z3="1.47569"
                           zFract="0.17834132"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.08736"
                           xFract="0.6886751"
                           y3="3.01186"
                           yFract="0.34073769"
                           z3="2.80357"
                           zFract="0.33881938"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50168"
                           xFract="0.84867992"
                           y3="4.66002"
                           yFract="0.5271973"
                           z3="4.02375"
                           zFract="0.48628159"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.14684"
                           xFract="0.69540419"
                           y3="2.96429"
                           yFract="0.335356"
                           z3="5.33862"
                           zFract="0.64518736"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63189"
                           xFract="0.86341084"
                           y3="4.35743"
                           yFract="0.49296469"
                           z3="6.87689"
                           zFract="0.83109165"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83163"
                           xFract="0.65974386"
                           y3="5.97492"
                           yFract="0.67595454"
                           z3="0.21001"
                           zFract="0.0253803"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16824"
                           xFract="0.81095719"
                           y3="7.52075"
                           yFract="0.85083735"
                           z3="1.59477"
                           zFract="0.19273247"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65389"
                           xFract="0.63963578"
                           y3="5.96806"
                           yFract="0.67517845"
                           z3="2.94638"
                           zFract="0.35607837"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32475"
                           xFract="0.82866348"
                           y3="7.26497"
                           yFract="0.82190045"
                           z3="4.11974"
                           zFract="0.49788225"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83378"
                           xFract="0.65998709"
                           y3="5.70891"
                           yFract="0.6458603"
                           z3="5.49174"
                           zFract="0.66369234"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49649"
                           xFract="0.84809277"
                           y3="7.1369"
                           yFract="0.80741164"
                           z3="6.97262"
                           zFract="0.84266089"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;s2;s19;s14s16;;s4s6s22;s22s23;s8s19s20;s25;s2s4s8s10s20s22s25s26;s10s26;s6s10s12s22s23s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s24;s7s9;s21s32s34;s9s38;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s26s28s38s40s44;s9s44s45;s22s24s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.610">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74033"
                           xFract="0.98881085"
                           y3="8.70782"
                           yFract="0.98513293"
                           z3="8.06053"
                           zFract="0.97413789"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13359"
                           xFract="0.12824528"
                           y3="1.19065"
                           yFract="0.13470059"
                           z3="1.29501"
                           zFract="0.15650563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16211"
                           xFract="0.01833983"
                           y3="8.72547"
                           yFract="0.98712971"
                           z3="2.82011"
                           zFract="0.34081829"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50419"
                           xFract="0.170172"
                           y3="1.29571"
                           yFract="0.14658624"
                           z3="3.98365"
                           zFract="0.48143539"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05963"
                           xFract="0.00674606"
                           y3="8.62722"
                           yFract="0.97601449"
                           z3="5.50056"
                           zFract="0.66475827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19869"
                           xFract="0.13561017"
                           y3="1.76245"
                           yFract="0.19938946"
                           z3="6.95812"
                           zFract="0.84090852"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64528"
                           xFract="0.97805766"
                           y3="3.04644"
                           yFract="0.34464979"
                           z3="0.32849"
                           zFract="0.03969895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47706"
                           xFract="0.16710272"
                           y3="4.37592"
                           yFract="0.4950565"
                           z3="1.27991"
                           zFract="0.15468075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.52266"
                           xFract="0.96418541"
                           y3="2.70191"
                           yFract="0.30567243"
                           z3="2.85707"
                           zFract="0.34528501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55472"
                           xFract="0.17588855"
                           y3="4.21125"
                           yFract="0.47642706"
                           z3="3.82604"
                           zFract="0.46238778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02503"
                           xFract="0.00283169"
                           y3="2.93958"
                           yFract="0.33256051"
                           z3="5.18823"
                           zFract="0.6270123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33151"
                           xFract="0.15063636"
                           y3="4.3062"
                           yFract="0.48716894"
                           z3="7.06324"
                           zFract="0.85361257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10281"
                           xFract="0.0116311"
                           y3="5.9344"
                           yFract="0.67137043"
                           z3="0.25686"
                           zFract="0.03104226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68858"
                           xFract="0.1910324"
                           y3="7.42354"
                           yFract="0.83983979"
                           z3="1.28527"
                           zFract="0.15532852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25985"
                           xFract="0.02939735"
                           y3="5.98298"
                           yFract="0.67686638"
                           z3="2.76878"
                           zFract="0.33461491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79723"
                           xFract="0.20332419"
                           y3="7.46861"
                           yFract="0.84493865"
                           z3="4.28998"
                           zFract="0.51845624"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2616"
                           xFract="0.02959533"
                           y3="5.72543"
                           yFract="0.64772924"
                           z3="5.3148"
                           zFract="0.64230864"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34161"
                           xFract="0.151779"
                           y3="7.30755"
                           yFract="0.82671761"
                           z3="6.82298"
                           zFract="0.82457647"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16349"
                           xFract="0.35789189"
                           y3="0.42121"
                           yFract="0.04765232"
                           z3="0.01332"
                           zFract="0.00160976"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61594"
                           xFract="0.52221044"
                           y3="1.49913"
                           yFract="0.16959955"
                           z3="1.34719"
                           zFract="0.16281173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19588"
                           xFract="0.36155624"
                           y3="8.82506"
                           yFract="0.99839652"
                           z3="2.53929"
                           zFract="0.30688039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.31639"
                           xFract="0.48832175"
                           y3="1.54392"
                           yFract="0.17466673"
                           z3="4.18744"
                           zFract="0.50606399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.82938"
                           xFract="0.32009337"
                           y3="0.37699"
                           yFract="0.04264963"
                           z3="5.71657"
                           zFract="0.69086369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60775"
                           xFract="0.52128389"
                           y3="1.71516"
                           yFract="0.19403945"
                           z3="6.53536"
                           zFract="0.78981678"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03838"
                           xFract="0.34373795"
                           y3="2.86342"
                           yFract="0.32394438"
                           z3="0.04213"
                           zFract="0.00509153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2847"
                           xFract="0.4847366"
                           y3="4.38849"
                           yFract="0.49647857"
                           z3="1.52625"
                           zFract="0.18445164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79275"
                           xFract="0.31594934"
                           y3="2.78274"
                           yFract="0.31481689"
                           z3="2.46406"
                           zFract="0.29778863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20926"
                           xFract="0.47620192"
                           y3="4.42555"
                           yFract="0.50067124"
                           z3="4.14129"
                           zFract="0.50048663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81078"
                           xFract="0.31798911"
                           y3="3.07631"
                           yFract="0.34802905"
                           z3="5.58016"
                           zFract="0.67437815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38102"
                           xFract="0.49563347"
                           y3="4.4126"
                           yFract="0.49920618"
                           z3="6.93365"
                           zFract="0.83795125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85082"
                           xFract="0.32251892"
                           y3="5.83885"
                           yFract="0.66056067"
                           z3="0.03966"
                           zFract="0.00479302"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56772"
                           xFract="0.51675521"
                           y3="7.36126"
                           yFract="0.83279393"
                           z3="1.2004"
                           zFract="0.14507174"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97606"
                           xFract="0.33668756"
                           y3="6.07895"
                           yFract="0.68772366"
                           z3="2.69674"
                           zFract="0.32590867"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29399"
                           xFract="0.4857876"
                           y3="7.36065"
                           yFract="0.83272492"
                           z3="4.45831"
                           zFract="0.5387994"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75656"
                           xFract="0.31185509"
                           y3="5.64004"
                           yFract="0.6380689"
                           z3="5.74588"
                           zFract="0.69440588"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44326"
                           xFract="0.50267481"
                           y3="7.30069"
                           yFract="0.82594153"
                           z3="6.96633"
                           zFract="0.84190072"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69725"
                           xFract="0.64454118"
                           y3="0.10109"
                           yFract="0.01143651"
                           z3="7.99833"
                           zFract="0.96662085"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31812"
                           xFract="0.82791342"
                           y3="1.24678"
                           yFract="0.14105069"
                           z3="1.49774"
                           zFract="0.18100612"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.54271"
                           xFract="0.62705776"
                           y3="8.72569"
                           yFract="0.9871546"
                           z3="2.82178"
                           zFract="0.34102011"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43763"
                           xFract="0.84143382"
                           y3="1.2526"
                           yFract="0.14170912"
                           z3="4.16146"
                           zFract="0.50292423"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88088"
                           xFract="0.66531561"
                           y3="0.05661"
                           yFract="0.0064044"
                           z3="5.59525"
                           zFract="0.67620182"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57189"
                           xFract="0.85662292"
                           y3="1.53147"
                           yFract="0.17325824"
                           z3="6.79521"
                           zFract="0.82122039"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99007"
                           xFract="0.67766849"
                           y3="3.32736"
                           yFract="0.37643083"
                           z3="8.2282"
                           zFract="0.99440129"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37103"
                           xFract="0.83389923"
                           y3="4.64552"
                           yFract="0.52555688"
                           z3="1.47512"
                           zFract="0.17827243"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.06934"
                           xFract="0.68663646"
                           y3="3.01683"
                           yFract="0.34129996"
                           z3="2.79449"
                           zFract="0.33772204"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49173"
                           xFract="0.84755426"
                           y3="4.65459"
                           yFract="0.52658299"
                           z3="4.02784"
                           zFract="0.48677588"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.15203"
                           xFract="0.69599134"
                           y3="2.95497"
                           yFract="0.33430161"
                           z3="5.34632"
                           zFract="0.64611792"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63271"
                           xFract="0.86350361"
                           y3="4.3423"
                           yFract="0.491253"
                           z3="6.89081"
                           zFract="0.83277392"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83939"
                           xFract="0.66062176"
                           y3="5.96701"
                           yFract="0.67505966"
                           z3="0.20294"
                           zFract="0.02452587"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16814"
                           xFract="0.81094588"
                           y3="7.52745"
                           yFract="0.85159533"
                           z3="1.59597"
                           zFract="0.1928775"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64946"
                           xFract="0.6391346"
                           y3="5.96644"
                           yFract="0.67499518"
                           z3="2.94943"
                           zFract="0.35644697"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32604"
                           xFract="0.82880942"
                           y3="7.27127"
                           yFract="0.82261318"
                           z3="4.12887"
                           zFract="0.49898564"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.82841"
                           xFract="0.65937957"
                           y3="5.70055"
                           yFract="0.64491452"
                           z3="5.4967"
                           zFract="0.66429177"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49302"
                           xFract="0.8477002"
                           y3="7.14623"
                           yFract="0.80846716"
                           z3="6.96031"
                           zFract="0.84117319"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.611">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.73656"
                           xFract="0.98838434"
                           y3="8.69351"
                           yFract="0.98351401"
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                           y3="1.19552"
                           yFract="0.13525155"
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                     <atom elementType="Cu"
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                           xFract="0.0186532"
                           y3="8.72495"
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                     <atom elementType="Cu"
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                           xFract="0.17066073"
                           y3="1.28626"
                           yFract="0.14551714"
                           z3="3.9994"
                           zFract="0.48333882"/>
                     <atom elementType="Cu"
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                           xFract="0.0085573"
                           y3="8.62253"
                           yFract="0.9754839"
                           z3="5.4884"
                           zFract="0.66328869"/>
                     <atom elementType="Cu"
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                           xFract="0.13433065"
                           y3="1.75812"
                           yFract="0.1988996"
                           z3="6.96653"
                           zFract="0.84192489"/>
                     <atom elementType="Cu"
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                           x3="8.63424"
                           xFract="0.97680868"
                           y3="3.0388"
                           yFract="0.34378547"
                           z3="0.32965"
                           zFract="0.03983914"/>
                     <atom elementType="Cu"
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                           x3="1.48061"
                           xFract="0.16750434"
                           y3="4.37386"
                           yFract="0.49482345"
                           z3="1.26818"
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                           x3="8.5481"
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                           y3="2.71351"
                           yFract="0.30698476"
                           z3="2.86103"
                           zFract="0.34576358"/>
                     <atom elementType="Cu"
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                           xFract="0.17570189"
                           y3="4.19844"
                           yFract="0.47497784"
                           z3="3.83647"
                           zFract="0.46364827"/>
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                           x3="0.0186"
                           xFract="0.00210425"
                           y3="2.94901"
                           yFract="0.33362734"
                           z3="5.18585"
                           zFract="0.62672467"/>
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                           xFract="0.1508219"
                           y3="4.30201"
                           yFract="0.48669492"
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                           y3="5.94717"
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                           z3="0.26008"
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                           y3="7.45407"
                           yFract="0.84329371"
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                           xFract="0.02850473"
                           y3="5.98156"
                           yFract="0.67670573"
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                           y3="7.31416"
                           yFract="0.82746541"
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                     <atom elementType="Cu"
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                           y3="0.40527"
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                           z3="8.26732"
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                           y3="1.49825"
                           yFract="0.16949999"
                           z3="1.34094"
                           zFract="0.1620564"/>
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                           y3="8.82695"
                           yFract="0.99861034"
                           z3="2.54105"
                           zFract="0.30709309"/>
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                           xFract="0.48908766"
                           y3="1.54012"
                           yFract="0.17423683"
                           z3="4.17773"
                           zFract="0.50489051"/>
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                           x3="2.83598"
                           xFract="0.32084004"
                           y3="0.36199"
                           yFract="0.04095265"
                           z3="5.70664"
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                     <atom elementType="Cu"
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                           xFract="0.52200906"
                           y3="1.71198"
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                           yFract="0.31401026"
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                           z3="4.1485"
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                           y3="5.84926"
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;;;s14s16;;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26;s6s10s12s22s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s21s32s34;s9s38;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s22s26s38s40s44;s9s44s45;s22s24s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.612">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73272"
                           xFract="0.98794992"
                           y3="8.67981"
                           yFract="0.9819641"
                           z3="8.06552"
                           zFract="0.97474095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13307"
                           xFract="0.12818645"
                           y3="1.20192"
                           yFract="0.13597559"
                           z3="1.27381"
                           zFract="0.15394355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1661"
                           xFract="0.01879122"
                           y3="8.72235"
                           yFract="0.98677674"
                           z3="2.8296"
                           zFract="0.34196518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51341"
                           xFract="0.17121507"
                           y3="1.27824"
                           yFract="0.14460982"
                           z3="4.01551"
                           zFract="0.48528576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09064"
                           xFract="0.01025428"
                           y3="8.61932"
                           yFract="0.97512075"
                           z3="5.4758"
                           zFract="0.66176595"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17665"
                           xFract="0.13311675"
                           y3="1.75305"
                           yFract="0.19832602"
                           z3="6.97525"
                           zFract="0.84297873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62315"
                           xFract="0.97555405"
                           y3="3.02987"
                           yFract="0.3427752"
                           z3="0.33035"
                           zFract="0.03992373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48453"
                           xFract="0.16794782"
                           y3="4.37136"
                           yFract="0.49454062"
                           z3="1.25815"
                           zFract="0.15205099"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.57537"
                           xFract="0.9701486"
                           y3="2.72686"
                           yFract="0.30849507"
                           z3="2.86333"
                           zFract="0.34604155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55146"
                           xFract="0.17551974"
                           y3="4.18655"
                           yFract="0.4736327"
                           z3="3.84695"
                           zFract="0.46491481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01236"
                           xFract="0.00139831"
                           y3="2.95874"
                           yFract="0.33472812"
                           z3="5.18482"
                           zFract="0.62660019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33431"
                           xFract="0.15095313"
                           y3="4.29755"
                           yFract="0.48619035"
                           z3="7.0892"
                           zFract="0.85674991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10764"
                           xFract="0.01217753"
                           y3="5.9607"
                           yFract="0.6743458"
                           z3="0.26224"
                           zFract="0.03169245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69822"
                           xFract="0.19212299"
                           y3="7.4858"
                           yFract="0.84688339"
                           z3="1.2756"
                           zFract="0.15415988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24401"
                           xFract="0.02760533"
                           y3="5.98099"
                           yFract="0.67664125"
                           z3="2.74029"
                           zFract="0.33117181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79112"
                           xFract="0.20263295"
                           y3="7.46322"
                           yFract="0.84432887"
                           z3="4.2636"
                           zFract="0.51526814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28726"
                           xFract="0.03249829"
                           y3="5.70075"
                           yFract="0.64493714"
                           z3="5.34721"
                           zFract="0.64622548"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30469"
                           xFract="0.14760216"
                           y3="7.32006"
                           yFract="0.82813289"
                           z3="6.8188"
                           zFract="0.82407131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1837"
                           xFract="0.36017829"
                           y3="0.38782"
                           yFract="0.04387485"
                           z3="8.24549"
                           zFract="0.99649084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60387"
                           xFract="0.52084494"
                           y3="1.49945"
                           yFract="0.16963575"
                           z3="1.3354"
                           zFract="0.16138687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19735"
                           xFract="0.36172254"
                           y3="8.82917"
                           yFract="0.9988615"
                           z3="2.54389"
                           zFract="0.30743632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33004"
                           xFract="0.489866"
                           y3="1.53697"
                           yFract="0.17388046"
                           z3="4.16701"
                           zFract="0.50359497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84263"
                           xFract="0.32159236"
                           y3="0.34579"
                           yFract="0.03911991"
                           z3="5.69744"
                           zFract="0.68855177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61979"
                           xFract="0.522646"
                           y3="1.7098"
                           yFract="0.19343306"
                           z3="6.52677"
                           zFract="0.78877865"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06269"
                           xFract="0.34648819"
                           y3="2.86977"
                           yFract="0.32466277"
                           z3="0.0287"
                           zFract="0.00346848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28927"
                           xFract="0.48525361"
                           y3="4.36866"
                           yFract="0.49423516"
                           z3="1.51211"
                           zFract="0.18274278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79282"
                           xFract="0.31595726"
                           y3="2.76723"
                           yFract="0.31306221"
                           z3="2.46663"
                           zFract="0.29809923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19456"
                           xFract="0.47453888"
                           y3="4.45027"
                           yFract="0.50346786"
                           z3="4.15536"
                           zFract="0.50218703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80865"
                           xFract="0.31774814"
                           y3="3.09463"
                           yFract="0.35010162"
                           z3="5.60324"
                           zFract="0.67716743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38091"
                           xFract="0.49562103"
                           y3="4.43517"
                           yFract="0.50175957"
                           z3="6.93469"
                           zFract="0.83807694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84891"
                           xFract="0.32230283"
                           y3="5.85973"
                           yFract="0.66292287"
                           z3="0.06562"
                           zFract="0.00793036"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55195"
                           xFract="0.51497112"
                           y3="7.40451"
                           yFract="0.83768689"
                           z3="1.21487"
                           zFract="0.14682048"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97266"
                           xFract="0.33630292"
                           y3="6.06369"
                           yFract="0.68599726"
                           z3="2.6932"
                           zFract="0.32548085"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28458"
                           xFract="0.48472302"
                           y3="7.35815"
                           yFract="0.83244209"
                           z3="4.46005"
                           zFract="0.53900968"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73702"
                           xFract="0.3096445"
                           y3="5.66219"
                           yFract="0.64057477"
                           z3="5.7262"
                           zFract="0.6920275"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45049"
                           xFract="0.50349275"
                           y3="7.30259"
                           yFract="0.82615648"
                           z3="6.95591"
                           zFract="0.84064144"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71795"
                           xFract="0.64688301"
                           y3="0.11446"
                           yFract="0.01294909"
                           z3="8.0317"
                           zFract="0.97065371"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30861"
                           xFract="0.82683753"
                           y3="1.29046"
                           yFract="0.1459923"
                           z3="1.52357"
                           zFract="0.18412775"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.53175"
                           xFract="0.62581784"
                           y3="8.73811"
                           yFract="0.9885597"
                           z3="2.80976"
                           zFract="0.33956746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44612"
                           xFract="0.84239431"
                           y3="1.24683"
                           yFract="0.14105635"
                           z3="4.14805"
                           zFract="0.5013036"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89419"
                           xFract="0.66682139"
                           y3="0.03523"
                           yFract="0.00398564"
                           z3="5.60335"
                           zFract="0.67718073"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5766"
                           xFract="0.85715577"
                           y3="1.53556"
                           yFract="0.17372095"
                           z3="6.80499"
                           zFract="0.82240233"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98878"
                           xFract="0.67752255"
                           y3="3.31726"
                           yFract="0.3752882"
                           z3="8.21834"
                           zFract="0.99320968"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35939"
                           xFract="0.83258237"
                           y3="4.61532"
                           yFract="0.5221403"
                           z3="1.47737"
                           zFract="0.17854435"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.03044"
                           xFract="0.68223563"
                           y3="3.02621"
                           yFract="0.34236113"
                           z3="2.7766"
                           zFract="0.33555998"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46997"
                           xFract="0.84509251"
                           y3="4.64245"
                           yFract="0.52520957"
                           z3="4.03527"
                           zFract="0.48767382"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1624"
                           xFract="0.69716452"
                           y3="2.94024"
                           yFract="0.33263518"
                           z3="5.3608"
                           zFract="0.64786787"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63356"
                           xFract="0.86359977"
                           y3="4.31608"
                           yFract="0.48828668"
                           z3="6.91591"
                           zFract="0.83580732"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85967"
                           xFract="0.66291608"
                           y3="5.94429"
                           yFract="0.67248931"
                           z3="0.18268"
                           zFract="0.0220774"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17076"
                           xFract="0.81124229"
                           y3="7.53893"
                           yFract="0.85289409"
                           z3="1.59559"
                           zFract="0.19283157"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64149"
                           xFract="0.63823294"
                           y3="5.96266"
                           yFract="0.67456754"
                           z3="2.95334"
                           zFract="0.35691951"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32881"
                           xFract="0.8291228"
                           y3="7.28454"
                           yFract="0.82411444"
                           z3="4.14836"
                           zFract="0.50134106"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81948"
                           xFract="0.6583693"
                           y3="5.68522"
                           yFract="0.6431802"
                           z3="5.50831"
                           zFract="0.66569487"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48186"
                           xFract="0.84643765"
                           y3="7.16236"
                           yFract="0.81029198"
                           z3="6.93234"
                           zFract="0.83779294"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;;;s14s16;;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26;s6s10s12s22s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s21s32s34;s9s38;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s22s26s38s40s44;s9s44s45;s22s24s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.613">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72873"
                           xFract="0.98749852"
                           y3="8.66688"
                           yFract="0.98050131"
                           z3="8.07036"
                           zFract="0.97532588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13519"
                           xFract="0.12842629"
                           y3="1.20974"
                           yFract="0.13686028"
                           z3="1.26254"
                           zFract="0.15258154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16585"
                           xFract="0.01876294"
                           y3="8.71784"
                           yFract="0.98626651"
                           z3="2.83463"
                           zFract="0.34257307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51883"
                           xFract="0.17182825"
                           y3="1.27175"
                           yFract="0.1438756"
                           z3="4.03184"
                           zFract="0.48725929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10444"
                           xFract="0.0118155"
                           y3="8.61772"
                           yFract="0.97493974"
                           z3="5.46279"
                           zFract="0.66019365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16666"
                           xFract="0.13198656"
                           y3="1.74725"
                           yFract="0.19766985"
                           z3="6.98415"
                           zFract="0.84405432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.61217"
                           xFract="0.97431186"
                           y3="3.01969"
                           yFract="0.34162351"
                           z3="0.33066"
                           zFract="0.0399612"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48873"
                           xFract="0.16842297"
                           y3="4.36837"
                           yFract="0.49420235"
                           z3="1.24993"
                           zFract="0.15105758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.6042"
                           xFract="0.97341019"
                           y3="2.74177"
                           yFract="0.31018187"
                           z3="2.86398"
                           zFract="0.3461201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54996"
                           xFract="0.17535005"
                           y3="4.17573"
                           yFract="0.47240861"
                           z3="3.85733"
                           zFract="0.46616926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00631"
                           xFract="0.00071386"
                           y3="2.96862"
                           yFract="0.33584586"
                           z3="5.18527"
                           zFract="0.62665458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33504"
                           xFract="0.15103572"
                           y3="4.29287"
                           yFract="0.48566089"
                           z3="7.10218"
                           zFract="0.85831858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10872"
                           xFract="0.01229971"
                           y3="5.97491"
                           yFract="0.67595341"
                           z3="0.26338"
                           zFract="0.03183022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70165"
                           xFract="0.19251104"
                           y3="7.51845"
                           yFract="0.85057715"
                           z3="1.27025"
                           zFract="0.15351331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23606"
                           xFract="0.02670594"
                           y3="5.98119"
                           yFract="0.67666388"
                           z3="2.72633"
                           zFract="0.32948471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7878"
                           xFract="0.20225736"
                           y3="7.46037"
                           yFract="0.84400644"
                           z3="4.24982"
                           zFract="0.51360279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29918"
                           xFract="0.03384683"
                           y3="5.68941"
                           yFract="0.64365423"
                           z3="5.36361"
                           zFract="0.64820747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28961"
                           xFract="0.14589613"
                           y3="7.3251"
                           yFract="0.82870308"
                           z3="6.8186"
                           zFract="0.82404713"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1915"
                           xFract="0.36106072"
                           y3="0.36906"
                           yFract="0.04175249"
                           z3="8.2225"
                           zFract="0.99371243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59986"
                           xFract="0.52039128"
                           y3="1.50269"
                           yFract="0.1700023"
                           z3="1.33054"
                           zFract="0.16079953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1955"
                           xFract="0.36151325"
                           y3="8.83182"
                           yFract="0.9991613"
                           z3="2.54787"
                           zFract="0.30791731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.33699"
                           xFract="0.49065227"
                           y3="1.53455"
                           yFract="0.17360668"
                           z3="4.15548"
                           zFract="0.50220154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.84939"
                           xFract="0.32235714"
                           y3="0.32849"
                           yFract="0.03716272"
                           z3="5.68909"
                           zFract="0.68754265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62458"
                           xFract="0.5231879"
                           y3="1.70851"
                           yFract="0.19328712"
                           z3="6.52627"
                           zFract="0.78871823"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0741"
                           xFract="0.34777902"
                           y3="2.87277"
                           yFract="0.32500216"
                           z3="0.02079"
                           zFract="0.00251253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29275"
                           xFract="0.48564731"
                           y3="4.3592"
                           yFract="0.49316493"
                           z3="1.50465"
                           zFract="0.18184122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79363"
                           xFract="0.3160489"
                           y3="2.75768"
                           yFract="0.3119818"
                           z3="2.46907"
                           zFract="0.29839411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18763"
                           xFract="0.47375488"
                           y3="4.46113"
                           yFract="0.50469648"
                           z3="4.16185"
                           zFract="0.50297137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80729"
                           xFract="0.31759428"
                           y3="3.10203"
                           yFract="0.3509388"
                           z3="5.61438"
                           zFract="0.67851373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38112"
                           xFract="0.49564479"
                           y3="4.44633"
                           yFract="0.50302212"
                           z3="6.93531"
                           zFract="0.83815187"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84948"
                           xFract="0.32236732"
                           y3="5.87031"
                           yFract="0.6641198"
                           z3="0.07708"
                           zFract="0.00931534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54123"
                           xFract="0.51375835"
                           y3="7.42635"
                           yFract="0.84015769"
                           z3="1.22222"
                           zFract="0.14770875"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97122"
                           xFract="0.33614001"
                           y3="6.0552"
                           yFract="0.68503677"
                           z3="2.69183"
                           zFract="0.32531528"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27938"
                           xFract="0.48413474"
                           y3="7.3571"
                           yFract="0.8323233"
                           z3="4.46089"
                           zFract="0.5391112"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72813"
                           xFract="0.30863875"
                           y3="5.67448"
                           yFract="0.64196517"
                           z3="5.71515"
                           zFract="0.69069207"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4525"
                           xFract="0.50372015"
                           y3="7.30272"
                           yFract="0.82617118"
                           z3="6.94967"
                           zFract="0.83988732"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73122"
                           xFract="0.64838427"
                           y3="0.12138"
                           yFract="0.01373196"
                           z3="8.04917"
                           zFract="0.97276501"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30263"
                           xFract="0.826161"
                           y3="1.31101"
                           yFract="0.14831716"
                           z3="1.53481"
                           zFract="0.18548614"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.52935"
                           xFract="0.62554632"
                           y3="8.74502"
                           yFract="0.98934144"
                           z3="2.80646"
                           zFract="0.33916864"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44843"
                           xFract="0.84265564"
                           y3="1.24208"
                           yFract="0.14051897"
                           z3="4.1418"
                           zFract="0.50054827"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90197"
                           xFract="0.66770156"
                           y3="0.02289"
                           yFract="0.00258959"
                           z3="5.60604"
                           zFract="0.67750582"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57747"
                           xFract="0.8572542"
                           y3="1.53781"
                           yFract="0.17397549"
                           z3="6.81027"
                           zFract="0.82304043"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98775"
                           xFract="0.67740602"
                           y3="3.30939"
                           yFract="0.37439785"
                           z3="8.21463"
                           zFract="0.99276132"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35334"
                           xFract="0.83189792"
                           y3="4.60106"
                           yFract="0.52052703"
                           z3="1.48013"
                           zFract="0.17887791"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="6.00989"
                           xFract="0.67991076"
                           y3="3.03057"
                           yFract="0.34285439"
                           z3="2.7681"
                           zFract="0.33453273"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45842"
                           xFract="0.84378583"
                           y3="4.63602"
                           yFract="0.52448213"
                           z3="4.03861"
                           zFract="0.48807746"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.16758"
                           xFract="0.69775055"
                           y3="2.93491"
                           yFract="0.33203218"
                           z3="5.36738"
                           zFract="0.64866308"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63367"
                           xFract="0.86361221"
                           y3="4.30528"
                           yFract="0.48706486"
                           z3="6.92685"
                           zFract="0.83712945"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87145"
                           xFract="0.66424877"
                           y3="5.93042"
                           yFract="0.67092017"
                           z3="0.17012"
                           zFract="0.02055948"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17336"
                           xFract="0.81153643"
                           y3="7.54366"
                           yFract="0.8534292"
                           z3="1.59409"
                           zFract="0.19265029"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63805"
                           xFract="0.63784377"
                           y3="5.96062"
                           yFract="0.67433675"
                           z3="2.95412"
                           zFract="0.35701377"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33021"
                           xFract="0.82928118"
                           y3="7.29129"
                           yFract="0.82487808"
                           z3="4.15853"
                           zFract="0.50257014"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81609"
                           xFract="0.65798579"
                           y3="5.67841"
                           yFract="0.64240977"
                           z3="5.51486"
                           zFract="0.66648646"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47418"
                           xFract="0.84556879"
                           y3="7.16902"
                           yFract="0.81104544"
                           z3="6.91672"
                           zFract="0.83590521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;;;s14s16;;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26;s6s10s12s22s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s21s32s34;s9s38;s22s24s37s40;s37s40s41;s30;s7s9;s9s20s22s26s38s40s44;s9s44s45;s22s24s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.614">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72449"
                           xFract="0.98701884"
                           y3="8.6549"
                           yFract="0.97914599"
                           z3="8.07681"
                           zFract="0.97610538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.13883"
                           xFract="0.12883809"
                           y3="1.21881"
                           yFract="0.13788639"
                           z3="1.25101"
                           zFract="0.1511881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16421"
                           xFract="0.0185774"
                           y3="8.71164"
                           yFract="0.98556509"
                           z3="2.83964"
                           zFract="0.34317854"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52468"
                           xFract="0.17249007"
                           y3="1.26689"
                           yFract="0.14332578"
                           z3="4.04823"
                           zFract="0.48924007"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11688"
                           xFract="0.01322287"
                           y3="8.61786"
                           yFract="0.97495558"
                           z3="5.44946"
                           zFract="0.65858269"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15753"
                           xFract="0.13095366"
                           y3="1.74075"
                           yFract="0.1969345"
                           z3="6.99311"
                           zFract="0.84513716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.60143"
                           xFract="0.97309682"
                           y3="3.00835"
                           yFract="0.3403406"
                           z3="0.33065"
                           zFract="0.03995999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49314"
                           xFract="0.16892189"
                           y3="4.36486"
                           yFract="0.49380526"
                           z3="1.2436"
                           zFract="0.15029258"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.6343"
                           xFract="0.97681547"
                           y3="2.7580"
                           yFract="0.312018"
                           z3="2.86301"
                           zFract="0.34600287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54866"
                           xFract="0.17520297"
                           y3="4.16613"
                           yFract="0.47132254"
                           z3="3.86747"
                           zFract="0.46739471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00046"
                           xFract="0.00005204"
                           y3="2.97852"
                           yFract="0.33696587"
                           z3="5.18728"
                           zFract="0.62689749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33538"
                           xFract="0.15107419"
                           y3="4.28804"
                           yFract="0.48511446"
                           z3="7.11506"
                           zFract="0.85987517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10885"
                           xFract="0.01231442"
                           y3="5.98968"
                           yFract="0.67762437"
                           z3="0.26356"
                           zFract="0.03185197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70418"
                           xFract="0.19279726"
                           y3="7.55169"
                           yFract="0.85433765"
                           z3="1.2646"
                           zFract="0.15283049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22814"
                           xFract="0.02580993"
                           y3="5.98208"
                           yFract="0.67676456"
                           z3="2.71275"
                           zFract="0.32784353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78432"
                           xFract="0.20186366"
                           y3="7.45734"
                           yFract="0.84366365"
                           z3="4.23567"
                           zFract="0.51189272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31018"
                           xFract="0.03509128"
                           y3="5.67867"
                           yFract="0.64243919"
                           z3="5.37984"
                           zFract="0.65016891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27706"
                           xFract="0.14447633"
                           y3="7.32918"
                           yFract="0.82916466"
                           z3="6.81968"
                           zFract="0.82417766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19779"
                           xFract="0.36177232"
                           y3="0.34922"
                           yFract="0.03950795"
                           z3="8.1985"
                           zFract="0.99081196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59703"
                           xFract="0.52007111"
                           y3="1.50785"
                           yFract="0.17058606"
                           z3="1.32631"
                           zFract="0.16028832"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19191"
                           xFract="0.3611071"
                           y3="8.83502"
                           yFract="0.99952332"
                           z3="2.5530"
                           zFract="0.30853729"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34396"
                           xFract="0.4914408"
                           y3="1.5329"
                           yFract="0.17342001"
                           z3="4.14337"
                           zFract="0.50073801"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.85632"
                           xFract="0.32314114"
                           y3="0.3102"
                           yFract="0.03509354"
                           z3="5.68164"
                           zFract="0.6866423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62848"
                           xFract="0.52362911"
                           y3="1.70799"
                           yFract="0.19322829"
                           z3="6.52817"
                           zFract="0.78894785"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08491"
                           xFract="0.34900198"
                           y3="2.8755"
                           yFract="0.32531101"
                           z3="0.01212"
                           zFract="0.00146474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29693"
                           xFract="0.4861202"
                           y3="4.35018"
                           yFract="0.49214448"
                           z3="1.4970"
                           zFract="0.18091669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7949"
                           xFract="0.31619257"
                           y3="2.7471"
                           yFract="0.31078487"
                           z3="2.47222"
                           zFract="0.29877479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18099"
                           xFract="0.47300368"
                           y3="4.47087"
                           yFract="0.50579838"
                           z3="4.16792"
                           zFract="0.50370494"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80583"
                           xFract="0.31742911"
                           y3="3.10813"
                           yFract="0.35162891"
                           z3="5.62523"
                           zFract="0.67982499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3814"
                           xFract="0.49567646"
                           y3="4.45739"
                           yFract="0.50427336"
                           z3="6.93602"
                           zFract="0.83823767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85105"
                           xFract="0.32254494"
                           y3="5.88099"
                           yFract="0.66532805"
                           z3="0.08744"
                           zFract="0.01056737"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52913"
                           xFract="0.51238945"
                           y3="7.44759"
                           yFract="0.84256061"
                           z3="1.22916"
                           zFract="0.14854747"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96986"
                           xFract="0.33598615"
                           y3="6.04624"
                           yFract="0.68402311"
                           z3="2.69056"
                           zFract="0.3251618"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27393"
                           xFract="0.48351817"
                           y3="7.35614"
                           yFract="0.83221469"
                           z3="4.46163"
                           zFract="0.53920063"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71989"
                           xFract="0.30770654"
                           y3="5.68743"
                           yFract="0.64343022"
                           z3="5.70357"
                           zFract="0.6892926"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45356"
                           xFract="0.50384007"
                           y3="7.30237"
                           yFract="0.82613159"
                           z3="6.94296"
                           zFract="0.83907639"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74636"
                           xFract="0.65009709"
                           y3="0.1283"
                           yFract="0.01451483"
                           z3="8.06687"
                           zFract="0.9749041"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29594"
                           xFract="0.82540415"
                           y3="1.33058"
                           yFract="0.15053115"
                           z3="1.54498"
                           zFract="0.18671521"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.52914"
                           xFract="0.62552256"
                           y3="8.75236"
                           yFract="0.99017183"
                           z3="2.80505"
                           zFract="0.33899824"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44952"
                           xFract="0.84277896"
                           y3="1.23636"
                           yFract="0.13987186"
                           z3="4.1358"
                           zFract="0.49982315"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9104"
                           xFract="0.66865526"
                           y3="0.00964"
                           yFract="0.00109059"
                           z3="5.60789"
                           zFract="0.6777294"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57734"
                           xFract="0.85723949"
                           y3="1.54007"
                           yFract="0.17423117"
                           z3="6.81575"
                           zFract="0.8237027"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98636"
                           xFract="0.67724877"
                           y3="3.29961"
                           yFract="0.37329142"
                           z3="8.21173"
                           zFract="0.99241084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34726"
                           xFract="0.83121008"
                           y3="4.58752"
                           yFract="0.51899523"
                           z3="1.48394"
                           zFract="0.17933835"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98882"
                           xFract="0.67752707"
                           y3="3.03468"
                           yFract="0.34331936"
                           z3="2.76009"
                           zFract="0.3335647"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44658"
                           xFract="0.84244635"
                           y3="4.62952"
                           yFract="0.52374677"
                           z3="4.04169"
                           zFract="0.48844969"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17273"
                           xFract="0.69833318"
                           y3="2.93095"
                           yFract="0.33158418"
                           z3="5.37339"
                           zFract="0.64938941"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63359"
                           xFract="0.86360316"
                           y3="4.29618"
                           yFract="0.48603536"
                           z3="6.9366"
                           zFract="0.83830777"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88389"
                           xFract="0.66565613"
                           y3="5.91548"
                           yFract="0.66922997"
                           z3="0.15634"
                           zFract="0.01889413"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17668"
                           xFract="0.81191203"
                           y3="7.54771"
                           yFract="0.85388739"
                           z3="1.59178"
                           zFract="0.19237112"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63504"
                           xFract="0.63750324"
                           y3="5.95857"
                           yFract="0.67410483"
                           z3="2.95407"
                           zFract="0.35700773"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33156"
                           xFract="0.82943391"
                           y3="7.29794"
                           yFract="0.82563041"
                           z3="4.16885"
                           zFract="0.50381734"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8135"
                           xFract="0.65769277"
                           y3="5.67229"
                           yFract="0.64171741"
                           z3="5.5218"
                           zFract="0.66732518"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46517"
                           xFract="0.84454947"
                           y3="7.17469"
                           yFract="0.8116869"
                           z3="6.90007"
                           zFract="0.83389301"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s4s6s10;s6s11;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s15s16;s5s16s17;;;s14s16;;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26;s6s10s12s22s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s21s32s34;s9s38;s22s24s37s40;s37s41;s24s30;s7s9;s9s20s22s26s38s44;s9s44s45;s22s24s40s42s45s46;s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s39s46s50s51;s28s30s34s36s46s48s51s52;s1s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.615">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7199"
                           xFract="0.98649956"
                           y3="8.64398"
                           yFract="0.97791058"
                           z3="8.08486"
                           zFract="0.97707824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.14389"
                           xFract="0.12941054"
                           y3="1.22897"
                           yFract="0.13903581"
                           z3="1.23939"
                           zFract="0.14978379"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.16131"
                           xFract="0.01824932"
                           y3="8.7040"
                           yFract="0.98470077"
                           z3="2.84448"
                           zFract="0.34376347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53085"
                           xFract="0.17318809"
                           y3="1.26371"
                           yFract="0.14296602"
                           z3="4.06453"
                           zFract="0.49120997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12784"
                           xFract="0.01446279"
                           y3="8.61979"
                           yFract="0.97517392"
                           z3="5.43593"
                           zFract="0.65694755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14938"
                           xFract="0.13003164"
                           y3="1.73356"
                           yFract="0.19612108"
                           z3="7.0020"
                           zFract="0.84621154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.59105"
                           xFract="0.97192251"
                           y3="2.99598"
                           yFract="0.33894115"
                           z3="0.33038"
                           zFract="0.03992736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49767"
                           xFract="0.16943437"
                           y3="4.3608"
                           yFract="0.49334594"
                           z3="1.23921"
                           zFract="0.14976204"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.66536"
                           xFract="0.98032935"
                           y3="2.77526"
                           yFract="0.31397066"
                           z3="2.86049"
                           zFract="0.34569832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54765"
                           xFract="0.17508871"
                           y3="4.15787"
                           yFract="0.47038807"
                           z3="3.87724"
                           zFract="0.46857544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83401"
                           xFract="0.99940905"
                           y3="2.98825"
                           yFract="0.33806664"
                           z3="5.19088"
                           zFract="0.62733256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33538"
                           xFract="0.15107419"
                           y3="4.28315"
                           yFract="0.48456125"
                           z3="7.12776"
                           zFract="0.86141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10803"
                           xFract="0.01222165"
                           y3="6.00487"
                           yFract="0.67934284"
                           z3="0.26282"
                           zFract="0.03176254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70582"
                           xFract="0.1929828"
                           y3="7.58517"
                           yFract="0.85812531"
                           z3="1.25866"
                           zFract="0.15211263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22029"
                           xFract="0.02492184"
                           y3="5.98359"
                           yFract="0.67693539"
                           z3="2.69971"
                           zFract="0.3262676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78069"
                           xFract="0.20145299"
                           y3="7.45409"
                           yFract="0.84329597"
                           z3="4.22119"
                           zFract="0.51014277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32005"
                           xFract="0.03620789"
                           y3="5.66852"
                           yFract="0.6412909"
                           z3="5.39573"
                           zFract="0.65208926"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2672"
                           xFract="0.14336085"
                           y3="7.33226"
                           yFract="0.8295131"
                           z3="6.82204"
                           zFract="0.82446287"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20263"
                           xFract="0.36231988"
                           y3="0.32855"
                           yFract="0.03716951"
                           z3="8.1737"
                           zFract="0.98781481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59521"
                           xFract="0.51986521"
                           y3="1.51478"
                           yFract="0.17137006"
                           z3="1.32264"
                           zFract="0.15984479"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18663"
                           xFract="0.36050977"
                           y3="8.83886"
                           yFract="0.99995775"
                           z3="2.55934"
                           zFract="0.30930349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35092"
                           xFract="0.4922282"
                           y3="1.53207"
                           yFract="0.17332611"
                           z3="4.13092"
                           zFract="0.49923339"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.86349"
                           xFract="0.3239523"
                           y3="0.29103"
                           yFract="0.0329248"
                           z3="5.67515"
                           zFract="0.68585796"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63147"
                           xFract="0.52396738"
                           y3="1.70809"
                           yFract="0.19323961"
                           z3="6.53231"
                           zFract="0.78944818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09503"
                           xFract="0.35014688"
                           y3="2.87786"
                           yFract="0.325578"
                           z3="0.00273"
                           zFract="0.00032993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30175"
                           xFract="0.4866655"
                           y3="4.3417"
                           yFract="0.49118512"
                           z3="1.48922"
                           zFract="0.17997646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79656"
                           xFract="0.31638037"
                           y3="2.73559"
                           yFract="0.30948272"
                           z3="2.47604"
                           zFract="0.29923645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17467"
                           xFract="0.47228869"
                           y3="4.47943"
                           yFract="0.50676679"
                           z3="4.17355"
                           zFract="0.50438535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8043"
                           xFract="0.31725602"
                           y3="3.11287"
                           yFract="0.35216515"
                           z3="5.63578"
                           zFract="0.68109999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38164"
                           xFract="0.49570361"
                           y3="4.46831"
                           yFract="0.50550876"
                           z3="6.93684"
                           zFract="0.83833677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85356"
                           xFract="0.3228289"
                           y3="5.8918"
                           yFract="0.66655101"
                           z3="0.09666"
                           zFract="0.01168163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51599"
                           xFract="0.5109029"
                           y3="7.46775"
                           yFract="0.84484135"
                           z3="1.2354"
                           zFract="0.14930159"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96851"
                           xFract="0.33583342"
                           y3="6.03689"
                           yFract="0.68296533"
                           z3="2.68932"
                           zFract="0.32501194"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26831"
                           xFract="0.48288237"
                           y3="7.35527"
                           yFract="0.83211627"
                           z3="4.46221"
                           zFract="0.53927072"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71239"
                           xFract="0.30685806"
                           y3="5.70093"
                           yFract="0.64495751"
                           z3="5.69166"
                           zFract="0.68785324"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4538"
                           xFract="0.50386722"
                           y3="7.30157"
                           yFract="0.82604108"
                           z3="6.93595"
                           zFract="0.83822921"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76325"
                           xFract="0.65200789"
                           y3="0.1351"
                           yFract="0.01528413"
                           z3="8.08462"
                           zFract="0.97704924"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28863"
                           xFract="0.82457715"
                           y3="1.34908"
                           yFract="0.15262409"
                           z3="1.55415"
                           zFract="0.18782343"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.5312"
                           xFract="0.62575562"
                           y3="8.76007"
                           yFract="0.99104408"
                           z3="2.80554"
                           zFract="0.33905746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4495"
                           xFract="0.8427767"
                           y3="1.2299"
                           yFract="0.13914102"
                           z3="4.12999"
                           zFract="0.499121"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91938"
                           xFract="0.66967119"
                           y3="8.8349"
                           yFract="0.99950974"
                           z3="5.60899"
                           zFract="0.67786234"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57622"
                           xFract="0.85711278"
                           y3="1.54224"
                           yFract="0.17447667"
                           z3="6.82137"
                           zFract="0.8243819"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98454"
                           xFract="0.67704287"
                           y3="3.28794"
                           yFract="0.37197117"
                           z3="8.20962"
                           zFract="0.99215584"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34123"
                           xFract="0.8305279"
                           y3="4.57479"
                           yFract="0.51755506"
                           z3="1.48875"
                           zFract="0.17991966"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96738"
                           xFract="0.67510152"
                           y3="3.03853"
                           yFract="0.34375492"
                           z3="2.75273"
                           zFract="0.33267522"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43458"
                           xFract="0.84108877"
                           y3="4.62306"
                           yFract="0.52301594"
                           z3="4.04449"
                           zFract="0.48878808"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17783"
                           xFract="0.69891015"
                           y3="2.92835"
                           yFract="0.33129004"
                           z3="5.37875"
                           zFract="0.65003718"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63334"
                           xFract="0.86357488"
                           y3="4.28889"
                           yFract="0.48521062"
                           z3="6.94507"
                           zFract="0.83933139"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89671"
                           xFract="0.66710649"
                           y3="5.89986"
                           yFract="0.66746285"
                           z3="0.14159"
                           zFract="0.01711155"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18063"
                           xFract="0.8123589"
                           y3="7.55103"
                           yFract="0.85426299"
                           z3="1.58872"
                           zFract="0.19200131"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63246"
                           xFract="0.63721136"
                           y3="5.95659"
                           yFract="0.67388083"
                           z3="2.95315"
                           zFract="0.35689655"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33283"
                           xFract="0.82957759"
                           y3="7.30436"
                           yFract="0.82635672"
                           z3="4.1792"
                           zFract="0.50506816"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8118"
                           xFract="0.65750045"
                           y3="5.66692"
                           yFract="0.64110989"
                           z3="5.52904"
                           zFract="0.66820015"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45492"
                           xFract="0.84338987"
                           y3="7.17938"
                           yFract="0.81221748"
                           z3="6.88247"
                           zFract="0.83176601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s9;s6;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s16;s5s16s17;;;s14s16;;s4s6s19s22;s19s22s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10;s6s10s12s22s24s28;s29;s8s14s26;s21s31;s8s10s14s16s26s28s31s32;s16s21s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s21s32s34;s9s11s38;s34s36;s11s37;s24s30;s7s9;s20s22s26s38s44;s9s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s26s32s44;s32s39s49;s26s28s32s33s34s44s46s50;s41s46s50s51;s28s30s34s36s46s48s51s52;s1s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.616">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71487"
                           xFract="0.98593051"
                           y3="8.63422"
                           yFract="0.97680642"
                           z3="8.09447"
                           zFract="0.97823964"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.1503"
                           xFract="0.13013572"
                           y3="1.24005"
                           yFract="0.14028931"
                           z3="1.22786"
                           zFract="0.14839036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15729"
                           xFract="0.01779453"
                           y3="8.69521"
                           yFract="0.98370634"
                           z3="2.84899"
                           zFract="0.34430852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53724"
                           xFract="0.17391101"
                           y3="1.26227"
                           yFract="0.14280311"
                           z3="4.08058"
                           zFract="0.49314966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13725"
                           xFract="0.01552736"
                           y3="8.6235"
                           yFract="0.97559364"
                           z3="5.42236"
                           zFract="0.65530757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14231"
                           xFract="0.12923179"
                           y3="1.72571"
                           yFract="0.19523299"
                           z3="7.01068"
                           zFract="0.84726055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.58117"
                           xFract="0.97080476"
                           y3="2.98273"
                           yFract="0.33744215"
                           z3="0.3299"
                           zFract="0.03986935"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50223"
                           xFract="0.16995026"
                           y3="4.3562"
                           yFract="0.49282554"
                           z3="1.23679"
                           zFract="0.14946958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.69707"
                           xFract="0.98391676"
                           y3="2.79327"
                           yFract="0.31600817"
                           z3="2.8565"
                           zFract="0.34521612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54707"
                           xFract="0.17502309"
                           y3="4.15109"
                           yFract="0.46962104"
                           z3="3.88655"
                           zFract="0.46970058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82847"
                           xFract="0.9987823"
                           y3="2.99769"
                           yFract="0.33913461"
                           z3="5.19609"
                           zFract="0.6279622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33507"
                           xFract="0.15103911"
                           y3="4.27824"
                           yFract="0.48400577"
                           z3="7.1402"
                           zFract="0.86291341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10628"
                           xFract="0.01202367"
                           y3="6.02032"
                           yFract="0.68109073"
                           z3="0.26124"
                           zFract="0.03157159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70662"
                           xFract="0.1930733"
                           y3="7.61854"
                           yFract="0.86190053"
                           z3="1.25246"
                           zFract="0.15136334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21254"
                           xFract="0.02404507"
                           y3="5.98566"
                           yFract="0.67716958"
                           z3="2.68732"
                           zFract="0.32477024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77691"
                           xFract="0.20102535"
                           y3="7.45057"
                           yFract="0.84289775"
                           z3="4.20639"
                           zFract="0.50835415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32856"
                           xFract="0.03717064"
                           y3="5.65893"
                           yFract="0.64020596"
                           z3="5.41112"
                           zFract="0.65394919"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26009"
                           xFract="0.14255648"
                           y3="7.33432"
                           yFract="0.82974615"
                           z3="6.82559"
                           zFract="0.8248919"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2061"
                           xFract="0.36271245"
                           y3="0.30731"
                           yFract="0.03476659"
                           z3="8.1483"
                           zFract="0.98474515"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59425"
                           xFract="0.51975661"
                           y3="1.52326"
                           yFract="0.17232942"
                           z3="1.31944"
                           zFract="0.15945806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17972"
                           xFract="0.35972802"
                           y3="0.00423"
                           yFract="0.00047855"
                           z3="2.5669"
                           zFract="0.31021714"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35783"
                           xFract="0.49300994"
                           y3="1.53208"
                           yFract="0.17332725"
                           z3="4.1184"
                           zFract="0.49772031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87095"
                           xFract="0.32479626"
                           y3="0.2711"
                           yFract="0.03067008"
                           z3="5.66967"
                           zFract="0.68519569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63358"
                           xFract="0.52420609"
                           y3="1.70866"
                           yFract="0.19330409"
                           z3="6.53853"
                           zFract="0.79019988"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1044"
                           xFract="0.35120692"
                           y3="2.87977"
                           yFract="0.32579409"
                           z3="8.26721"
                           zFract="0.99911576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30709"
                           xFract="0.48726963"
                           y3="4.33388"
                           yFract="0.49030043"
                           z3="1.48133"
                           zFract="0.17902293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79856"
                           xFract="0.31660664"
                           y3="2.72333"
                           yFract="0.30809572"
                           z3="2.48047"
                           zFract="0.29977183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16872"
                           xFract="0.47161555"
                           y3="4.48674"
                           yFract="0.50759379"
                           z3="4.17872"
                           zFract="0.50501015"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80276"
                           xFract="0.31708179"
                           y3="3.11621"
                           yFract="0.35254301"
                           z3="5.64601"
                           zFract="0.68233631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38176"
                           xFract="0.49571719"
                           y3="4.47904"
                           yFract="0.50672267"
                           z3="6.93782"
                           zFract="0.83845521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85695"
                           xFract="0.32321241"
                           y3="5.90272"
                           yFract="0.66778641"
                           z3="0.10472"
                           zFract="0.01265571"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50211"
                           xFract="0.50933262"
                           y3="7.48646"
                           yFract="0.84695805"
                           z3="1.24073"
                           zFract="0.14994574"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96714"
                           xFract="0.33567843"
                           y3="6.02723"
                           yFract="0.68187247"
                           z3="2.68798"
                           zFract="0.32485"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.26262"
                           xFract="0.48223865"
                           y3="7.35446"
                           yFract="0.83202463"
                           z3="4.46254"
                           zFract="0.53931061"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70569"
                           xFract="0.30610007"
                           y3="5.71482"
                           yFract="0.64652891"
                           z3="5.67961"
                           zFract="0.68639697"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45333"
                           xFract="0.50381405"
                           y3="7.30037"
                           yFract="0.82590532"
                           z3="6.92879"
                           zFract="0.83736391"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78176"
                           xFract="0.65410196"
                           y3="0.14167"
                           yFract="0.01602741"
                           z3="8.10221"
                           zFract="0.97917504"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28081"
                           xFract="0.82369246"
                           y3="1.36643"
                           yFract="0.15458693"
                           z3="1.56238"
                           zFract="0.18881805"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.53552"
                           xFract="0.62624435"
                           y3="8.76805"
                           yFract="0.99194687"
                           z3="2.80787"
                           zFract="0.33933905"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44847"
                           xFract="0.84266017"
                           y3="1.22296"
                           yFract="0.13835589"
                           z3="4.12433"
                           zFract="0.49843697"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92878"
                           xFract="0.67073463"
                           y3="8.82042"
                           yFract="0.99787159"
                           z3="5.60941"
                           zFract="0.6779131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57413"
                           xFract="0.85687633"
                           y3="1.54422"
                           yFract="0.17470067"
                           z3="6.82708"
                           zFract="0.82507197"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98224"
                           xFract="0.67678266"
                           y3="3.27444"
                           yFract="0.37044389"
                           z3="8.20824"
                           zFract="0.99198907"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33533"
                           xFract="0.82986042"
                           y3="4.56295"
                           yFract="0.51621557"
                           z3="1.49448"
                           zFract="0.18061214"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94573"
                           xFract="0.67265222"
                           y3="3.04213"
                           yFract="0.34416219"
                           z3="2.74619"
                           zFract="0.33188484"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42253"
                           xFract="0.83972553"
                           y3="4.61675"
                           yFract="0.52230208"
                           z3="4.04699"
                           zFract="0.48909021"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18282"
                           xFract="0.69947468"
                           y3="2.92707"
                           yFract="0.33114523"
                           z3="5.38342"
                           zFract="0.65060156"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63293"
                           xFract="0.86352849"
                           y3="4.28349"
                           yFract="0.48459971"
                           z3="6.95225"
                           zFract="0.84019912"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9097"
                           xFract="0.66857607"
                           y3="5.8839"
                           yFract="0.66565727"
                           z3="0.12609"
                           zFract="0.01523833"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1851"
                           xFract="0.8128646"
                           y3="7.55363"
                           yFract="0.85455713"
                           z3="1.58495"
                           zFract="0.1915457"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63036"
                           xFract="0.63697378"
                           y3="5.95473"
                           yFract="0.6736704"
                           z3="2.95138"
                           zFract="0.35668264"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3340"
                           xFract="0.82970995"
                           y3="7.31043"
                           yFract="0.82704343"
                           z3="4.18947"
                           zFract="0.50630932"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81102"
                           xFract="0.65741221"
                           y3="5.66237"
                           yFract="0.64059514"
                           z3="5.53649"
                           zFract="0.66910051"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44357"
                           xFract="0.84210582"
                           y3="7.1831"
                           yFract="0.81263834"
                           z3="6.86402"
                           zFract="0.82953627"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s9;s6;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s16;s5s16s17;;;s4s20;s21;s4s6s19s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s10;s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s32s34;s9s11s38;s34s36;s11s37;s24s30;s7s9;s20s22s26s38s44;s9s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s46s50;s41s50s51;s28s30s34s36s46s48s51s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.617">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7093"
                           xFract="0.98530037"
                           y3="8.6257"
                           yFract="0.97584253"
                           z3="8.10552"
                           zFract="0.97957506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.15797"
                           xFract="0.13100344"
                           y3="1.25188"
                           yFract="0.14162766"
                           z3="1.21659"
                           zFract="0.14702835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.15229"
                           xFract="0.01722887"
                           y3="8.68554"
                           yFract="0.98261235"
                           z3="2.85304"
                           zFract="0.34479797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54372"
                           xFract="0.1746441"
                           y3="1.26258"
                           yFract="0.14283818"
                           z3="4.09624"
                           zFract="0.49504221"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14506"
                           xFract="0.01641093"
                           y3="8.62891"
                           yFract="0.97620569"
                           z3="5.40894"
                           zFract="0.65368573"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13639"
                           xFract="0.12856205"
                           y3="1.71723"
                           yFract="0.19427363"
                           z3="7.01902"
                           zFract="0.84826846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.57187"
                           xFract="0.96975264"
                           y3="2.96879"
                           yFract="0.3358651"
                           z3="0.32925"
                           zFract="0.0397908"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50676"
                           xFract="0.17046274"
                           y3="4.3511"
                           yFract="0.49224856"
                           z3="1.23633"
                           zFract="0.14941398"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.72909"
                           xFract="0.98753925"
                           y3="2.81171"
                           yFract="0.31809432"
                           z3="2.8511"
                           zFract="0.34456352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54702"
                           xFract="0.17501744"
                           y3="4.14588"
                           yFract="0.46903162"
                           z3="3.89536"
                           zFract="0.4707653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82306"
                           xFract="0.99817026"
                           y3="3.00667"
                           yFract="0.34015053"
                           z3="5.20284"
                           zFract="0.62877796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33451"
                           xFract="0.15097576"
                           y3="4.2734"
                           yFract="0.48345821"
                           z3="7.1523"
                           zFract="0.86437573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1036"
                           xFract="0.01172047"
                           y3="6.03586"
                           yFract="0.6828488"
                           z3="0.25887"
                           zFract="0.03128517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70659"
                           xFract="0.19306991"
                           y3="7.65143"
                           yFract="0.86562144"
                           z3="1.2460"
                           zFract="0.15058263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20493"
                           xFract="0.02318414"
                           y3="5.98821"
                           yFract="0.67745806"
                           z3="2.67571"
                           zFract="0.32336714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77298"
                           xFract="0.20058074"
                           y3="7.44677"
                           yFract="0.84246785"
                           z3="4.19134"
                           zFract="0.50653532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33555"
                           xFract="0.03796144"
                           y3="5.64992"
                           yFract="0.63918664"
                           z3="5.42585"
                           zFract="0.65572935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25575"
                           xFract="0.14206549"
                           y3="7.33544"
                           yFract="0.82987286"
                           z3="6.83026"
                           zFract="0.82545628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2083"
                           xFract="0.36296134"
                           y3="0.28577"
                           yFract="0.03232973"
                           z3="8.12254"
                           zFract="0.98163198"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59397"
                           xFract="0.51972493"
                           y3="1.53302"
                           yFract="0.17343359"
                           z3="1.31663"
                           zFract="0.15911847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17135"
                           xFract="0.35878111"
                           y3="0.00967"
                           yFract="0.00109399"
                           z3="2.57568"
                           zFract="0.31127823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.36462"
                           xFract="0.49377811"
                           y3="1.53297"
                           yFract="0.17342793"
                           z3="4.10606"
                           zFract="0.49622899"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87875"
                           xFract="0.32567869"
                           y3="0.25053"
                           yFract="0.02834296"
                           z3="5.66519"
                           zFract="0.68465427"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63485"
                           xFract="0.52434976"
                           y3="1.70955"
                           yFract="0.19340478"
                           z3="6.54662"
                           zFract="0.79117758"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11294"
                           xFract="0.35217307"
                           y3="2.88115"
                           yFract="0.32595021"
                           z3="8.25658"
                           zFract="0.99783109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31287"
                           xFract="0.48792353"
                           y3="4.32681"
                           yFract="0.48950059"
                           z3="1.47338"
                           zFract="0.17806215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80085"
                           xFract="0.31686571"
                           y3="2.71046"
                           yFract="0.30663971"
                           z3="2.48546"
                           zFract="0.30037489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16317"
                           xFract="0.47098767"
                           y3="4.49275"
                           yFract="0.50827371"
                           z3="4.18343"
                           zFract="0.50557937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80125"
                           xFract="0.31691096"
                           y3="3.11813"
                           yFract="0.35276023"
                           z3="5.6559"
                           zFract="0.68353154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38168"
                           xFract="0.49570814"
                           y3="4.48952"
                           yFract="0.50790829"
                           z3="6.93895"
                           zFract="0.83859177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86111"
                           xFract="0.32368304"
                           y3="5.91372"
                           yFract="0.66903086"
                           z3="0.11163"
                           zFract="0.0134908"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48779"
                           xFract="0.50771257"
                           y3="7.50344"
                           yFract="0.84887903"
                           z3="1.2450"
                           zFract="0.15046178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96569"
                           xFract="0.33551439"
                           y3="6.01735"
                           yFract="0.68075473"
                           z3="2.68647"
                           zFract="0.32466751"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25694"
                           xFract="0.48159606"
                           y3="7.35369"
                           yFract="0.83193752"
                           z3="4.46254"
                           zFract="0.53931061"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69986"
                           xFract="0.30544051"
                           y3="5.72898"
                           yFract="0.64813086"
                           z3="5.66759"
                           zFract="0.68494431"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45228"
                           xFract="0.50369526"
                           y3="7.2988"
                           yFract="0.82572771"
                           z3="6.92163"
                           zFract="0.8364986"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80172"
                           xFract="0.65636008"
                           y3="0.14791"
                           yFract="0.01673335"
                           z3="8.11949"
                           zFract="0.98126338"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27259"
                           xFract="0.82276252"
                           y3="1.3826"
                           yFract="0.15641628"
                           z3="1.56977"
                           zFract="0.18971115"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.54205"
                           xFract="0.6269831"
                           y3="8.77621"
                           yFract="0.99287003"
                           z3="2.81195"
                           zFract="0.33983213"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44653"
                           xFract="0.84244069"
                           y3="1.2158"
                           yFract="0.13754586"
                           z3="4.11877"
                           zFract="0.49776503"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93843"
                           xFract="0.67182635"
                           y3="8.80566"
                           yFract="0.99620176"
                           z3="5.60925"
                           zFract="0.67789376"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57108"
                           xFract="0.85653128"
                           y3="1.54594"
                           yFract="0.17489526"
                           z3="6.8328"
                           zFract="0.82576324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97946"
                           xFract="0.67646816"
                           y3="3.25918"
                           yFract="0.36871749"
                           z3="8.20757"
                           zFract="0.9919081"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32965"
                           xFract="0.82921783"
                           y3="4.55205"
                           yFract="0.51498244"
                           z3="1.50106"
                           zFract="0.18140736"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9240"
                           xFract="0.67019386"
                           y3="3.04546"
                           yFract="0.34453892"
                           z3="2.7406"
                           zFract="0.33120928"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41058"
                           xFract="0.8383736"
                           y3="4.61066"
                           yFract="0.5216131"
                           z3="4.04916"
                           zFract="0.48935246"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18764"
                           xFract="0.70001997"
                           y3="2.92706"
                           yFract="0.3311441"
                           z3="5.38734"
                           zFract="0.65107531"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63235"
                           xFract="0.86346288"
                           y3="4.28003"
                           yFract="0.48420827"
                           z3="6.95813"
                           zFract="0.84090973"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92269"
                           xFract="0.67004565"
                           y3="5.86788"
                           yFract="0.66384489"
                           z3="0.11004"
                           zFract="0.01329865"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18997"
                           xFract="0.81341555"
                           y3="7.55546"
                           yFract="0.85476416"
                           z3="1.58055"
                           zFract="0.19101395"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62874"
                           xFract="0.63679051"
                           y3="5.95305"
                           yFract="0.67348034"
                           z3="2.94875"
                           zFract="0.35636479"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33504"
                           xFract="0.82982761"
                           y3="7.31601"
                           yFract="0.82767471"
                           z3="4.19953"
                           zFract="0.5075251"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8112"
                           xFract="0.65743257"
                           y3="5.65871"
                           yFract="0.64018107"
                           z3="5.54403"
                           zFract="0.67001174"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43129"
                           xFract="0.84071656"
                           y3="7.18592"
                           yFract="0.81295737"
                           z3="6.84486"
                           zFract="0.82722073"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s9;s6;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s16;s5s17;;;s4s20;s21;s4s6s19s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s10;s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9;s32s34;s9s11s38;s34s36;s11s37;s24s30;s7s9;s20s22s26s38s44;s9s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s46s50;s41s50s51;s28s30s34s36s46s48s51s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.618">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7031"
                           xFract="0.98459895"
                           y3="8.61846"
                           yFract="0.97502346"
                           z3="8.11788"
                           zFract="0.9810688"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.16681"
                           xFract="0.13200353"
                           y3="1.26431"
                           yFract="0.1430339"
                           z3="1.20574"
                           zFract="0.1457171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14645"
                           xFract="0.01656818"
                           y3="8.67527"
                           yFract="0.98145048"
                           z3="2.85651"
                           zFract="0.34521733"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5502"
                           xFract="0.1753772"
                           y3="1.26466"
                           yFract="0.14307349"
                           z3="4.11137"
                           zFract="0.49687072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1513"
                           xFract="0.01711687"
                           y3="8.63592"
                           yFract="0.97699874"
                           z3="5.39591"
                           zFract="0.65211102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13168"
                           xFract="0.1280292"
                           y3="1.70815"
                           yFract="0.19324639"
                           z3="7.02688"
                           zFract="0.84921836"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.56323"
                           xFract="0.96877518"
                           y3="2.95435"
                           yFract="0.33423147"
                           z3="0.32845"
                           zFract="0.03969411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51118"
                           xFract="0.17096279"
                           y3="4.34556"
                           yFract="0.49162181"
                           z3="1.23782"
                           zFract="0.14959406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76111"
                           xFract="0.99116173"
                           y3="2.8303"
                           yFract="0.32019745"
                           z3="2.84442"
                           zFract="0.34375622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54765"
                           xFract="0.17508871"
                           y3="4.14235"
                           yFract="0.46863226"
                           z3="3.90362"
                           zFract="0.47176354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81778"
                           xFract="0.99757292"
                           y3="3.01505"
                           yFract="0.34109858"
                           z3="5.21106"
                           zFract="0.62977137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33371"
                           xFract="0.15088525"
                           y3="4.26868"
                           yFract="0.48292423"
                           z3="7.16399"
                           zFract="0.86578849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10004"
                           xFract="0.01131772"
                           y3="6.0513"
                           yFract="0.68459556"
                           z3="0.2558"
                           zFract="0.03091415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.7058"
                           xFract="0.19298053"
                           y3="7.68349"
                           yFract="0.86924845"
                           z3="1.23929"
                           zFract="0.14977171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19749"
                           xFract="0.02234244"
                           y3="5.99117"
                           yFract="0.67779293"
                           z3="2.66495"
                           zFract="0.32206676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76888"
                           xFract="0.2001169"
                           y3="7.44267"
                           yFract="0.842004"
                           z3="4.17609"
                           zFract="0.50469231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34087"
                           xFract="0.0385633"
                           y3="5.64148"
                           yFract="0.63823181"
                           z3="5.43981"
                           zFract="0.65741646"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25414"
                           xFract="0.14188334"
                           y3="7.33573"
                           yFract="0.82990567"
                           z3="6.8359"
                           zFract="0.82613789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20935"
                           xFract="0.36308012"
                           y3="0.2642"
                           yFract="0.02988947"
                           z3="8.09664"
                           zFract="0.97850189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59421"
                           xFract="0.51975208"
                           y3="1.54377"
                           yFract="0.17464976"
                           z3="1.31412"
                           zFract="0.15881513"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16169"
                           xFract="0.35768825"
                           y3="0.01601"
                           yFract="0.00181124"
                           z3="2.58568"
                           zFract="0.31248676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.37126"
                           xFract="0.49452931"
                           y3="1.53476"
                           yFract="0.17363044"
                           z3="4.0942"
                           zFract="0.49479567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88689"
                           xFract="0.32659959"
                           y3="0.22945"
                           yFract="0.02595813"
                           z3="5.66167"
                           zFract="0.68422887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63535"
                           xFract="0.52440633"
                           y3="1.71061"
                           yFract="0.1935247"
                           z3="6.55636"
                           zFract="0.79235469"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12059"
                           xFract="0.35303853"
                           y3="2.88195"
                           yFract="0.32604071"
                           z3="8.24546"
                           zFract="0.99648721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31893"
                           xFract="0.48860911"
                           y3="4.32057"
                           yFract="0.48879464"
                           z3="1.46537"
                           zFract="0.17709412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80338"
                           xFract="0.31715193"
                           y3="2.69716"
                           yFract="0.30513505"
                           z3="2.49095"
                           zFract="0.30103837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15806"
                           xFract="0.47040957"
                           y3="4.49743"
                           yFract="0.50880317"
                           z3="4.18769"
                           zFract="0.5060942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7998"
                           xFract="0.31674692"
                           y3="3.11863"
                           yFract="0.35281679"
                           z3="5.66542"
                           zFract="0.68468206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38131"
                           xFract="0.49566628"
                           y3="4.49971"
                           yFract="0.50906111"
                           z3="6.94026"
                           zFract="0.83875009"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86595"
                           xFract="0.3242306"
                           y3="5.92479"
                           yFract="0.67028323"
                           z3="0.11741"
                           zFract="0.01418933"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47329"
                           xFract="0.50607216"
                           y3="7.51851"
                           yFract="0.85058393"
                           z3="1.24814"
                           zFract="0.15084126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96414"
                           xFract="0.33533903"
                           y3="6.00734"
                           yFract="0.67962228"
                           z3="2.68472"
                           zFract="0.32445602"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.25137"
                           xFract="0.48096591"
                           y3="7.3529"
                           yFract="0.83184815"
                           z3="4.46211"
                           zFract="0.53925864"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69497"
                           xFract="0.3048873"
                           y3="5.74326"
                           yFract="0.64974638"
                           z3="5.65576"
                           zFract="0.68351462"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45078"
                           xFract="0.50352556"
                           y3="7.29687"
                           yFract="0.82550936"
                           z3="6.9146"
                           zFract="0.83564901"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82294"
                           xFract="0.65876074"
                           y3="0.15372"
                           yFract="0.01739065"
                           z3="8.1363"
                           zFract="0.98329491"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26407"
                           xFract="0.82179863"
                           y3="1.39754"
                           yFract="0.15810647"
                           z3="1.5764"
                           zFract="0.19051241"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.55068"
                           xFract="0.62795943"
                           y3="8.78441"
                           yFract="0.99379771"
                           z3="2.81763"
                           zFract="0.34051857"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44379"
                           xFract="0.84213071"
                           y3="1.20867"
                           yFract="0.13673923"
                           z3="4.11329"
                           zFract="0.49710275"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94817"
                           xFract="0.67292826"
                           y3="8.79085"
                           yFract="0.99452628"
                           z3="5.60859"
                           zFract="0.677814"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5671"
                           xFract="0.85608102"
                           y3="1.54731"
                           yFract="0.17505025"
                           z3="6.83848"
                           zFract="0.82644969"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97621"
                           xFract="0.67610048"
                           y3="3.24229"
                           yFract="0.36680669"
                           z3="8.20754"
                           zFract="0.99190447"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32425"
                           xFract="0.82860691"
                           y3="4.54213"
                           yFract="0.51386017"
                           z3="1.50839"
                           zFract="0.18229321"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90236"
                           xFract="0.66774568"
                           y3="3.04855"
                           yFract="0.3448885"
                           z3="2.73611"
                           zFract="0.33066665"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39883"
                           xFract="0.8370443"
                           y3="4.60487"
                           yFract="0.52095807"
                           z3="4.05099"
                           zFract="0.48957362"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.19221"
                           xFract="0.70053699"
                           y3="2.92825"
                           yFract="0.33127872"
                           z3="5.39051"
                           zFract="0.65145841"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63158"
                           xFract="0.86337577"
                           y3="4.27853"
                           yFract="0.48403858"
                           z3="6.96275"
                           zFract="0.84146807"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93554"
                           xFract="0.6714994"
                           y3="5.85205"
                           yFract="0.66205401"
                           z3="0.09363"
                           zFract="0.01131545"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1951"
                           xFract="0.81399592"
                           y3="7.55651"
                           yFract="0.85488295"
                           z3="1.5756"
                           zFract="0.19041573"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62758"
                           xFract="0.63665928"
                           y3="5.95161"
                           yFract="0.67331743"
                           z3="2.94528"
                           zFract="0.35594544"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33592"
                           xFract="0.82992716"
                           y3="7.32098"
                           yFract="0.82823697"
                           z3="4.20923"
                           zFract="0.50869737"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81236"
                           xFract="0.6575638"
                           y3="5.65596"
                           yFract="0.63986996"
                           z3="5.55156"
                           zFract="0.67092176"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41828"
                           xFract="0.83924471"
                           y3="7.18786"
                           yFract="0.81317684"
                           z3="6.82518"
                           zFract="0.82484235"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s9;s6;s8;s3s13;s8s10s13s14;s3s5s15;s10s12s16;s5s17;;;s4s20;s21;s4s6s19s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s22s26;s10;s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9s20;s32s34;s9s11s38;s34s36;s11s37;s24s30;s7s9;s20s22s26s38s44;s9s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s46s50;s41s50s51;s28s30s34s36s46s48s51s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.619">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69619"
                           xFract="0.98381721"
                           y3="8.61253"
                           yFract="0.97435258"
                           z3="8.13137"
                           zFract="0.98269911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.17674"
                           xFract="0.13312693"
                           y3="1.27719"
                           yFract="0.14449104"
                           z3="1.19549"
                           zFract="0.14447835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13993"
                           xFract="0.01583056"
                           y3="8.66467"
                           yFract="0.98025129"
                           z3="2.85932"
                           zFract="0.34555693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55658"
                           xFract="0.17609898"
                           y3="1.26848"
                           yFract="0.14350566"
                           z3="4.12586"
                           zFract="0.49862187"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1560"
                           xFract="0.01764859"
                           y3="8.64437"
                           yFract="0.97795471"
                           z3="5.38351"
                           zFract="0.65061244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12822"
                           xFract="0.12763776"
                           y3="1.69851"
                           yFract="0.1921558"
                           z3="7.03413"
                           zFract="0.85009455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.55529"
                           xFract="0.96787691"
                           y3="2.93965"
                           yFract="0.33256843"
                           z3="0.32751"
                           zFract="0.03958051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51547"
                           xFract="0.17144812"
                           y3="4.33963"
                           yFract="0.49095094"
                           z3="1.24117"
                           zFract="0.14999891"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79282"
                           xFract="0.99474915"
                           y3="2.84874"
                           yFract="0.3222836"
                           z3="2.83654"
                           zFract="0.3428039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54908"
                           xFract="0.17525049"
                           y3="4.14059"
                           yFract="0.46843315"
                           z3="3.91136"
                           zFract="0.47269894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81264"
                           xFract="0.99699142"
                           y3="3.02273"
                           yFract="0.34196743"
                           z3="5.22062"
                           zFract="0.63092672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33271"
                           xFract="0.15077212"
                           y3="4.26415"
                           yFract="0.48241174"
                           z3="7.1752"
                           zFract="0.86714326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09564"
                           xFract="0.01081994"
                           y3="6.06647"
                           yFract="0.68631177"
                           z3="0.2521"
                           zFract="0.030467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70429"
                           xFract="0.1928097"
                           y3="7.71439"
                           yFract="0.87274423"
                           z3="1.23234"
                           zFract="0.14893178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19025"
                           xFract="0.02152336"
                           y3="5.99448"
                           yFract="0.6781674"
                           z3="2.65513"
                           zFract="0.32087999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76461"
                           xFract="0.19963383"
                           y3="7.43826"
                           yFract="0.84150509"
                           z3="4.16071"
                           zFract="0.5028336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34442"
                           xFract="0.03896492"
                           y3="5.63363"
                           yFract="0.63734372"
                           z3="5.45292"
                           zFract="0.65900084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25515"
                           xFract="0.14199761"
                           y3="7.33534"
                           yFract="0.82986155"
                           z3="6.84239"
                           zFract="0.82692222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20933"
                           xFract="0.36307786"
                           y3="0.24285"
                           yFract="0.0274741"
                           z3="8.07085"
                           zFract="0.9753851"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59482"
                           xFract="0.51982109"
                           y3="1.55519"
                           yFract="0.17594173"
                           z3="1.31182"
                           zFract="0.15853716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15094"
                           xFract="0.35647209"
                           y3="0.02329"
                           yFract="0.00263484"
                           z3="2.59685"
                           zFract="0.31383668"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3777"
                           xFract="0.49525787"
                           y3="1.53744"
                           yFract="0.17393363"
                           z3="4.08306"
                           zFract="0.49344937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89536"
                           xFract="0.32755781"
                           y3="0.20801"
                           yFract="0.02353258"
                           z3="5.65905"
                           zFract="0.68391223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63518"
                           xFract="0.5243871"
                           y3="1.71169"
                           yFract="0.19364688"
                           z3="6.56751"
                           zFract="0.7937022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12728"
                           xFract="0.35379538"
                           y3="2.88213"
                           yFract="0.32606108"
                           z3="8.23394"
                           zFract="0.99509498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32516"
                           xFract="0.48931392"
                           y3="4.31525"
                           yFract="0.48819278"
                           z3="1.4573"
                           zFract="0.17611884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8061"
                           xFract="0.31745965"
                           y3="2.68363"
                           yFract="0.30360438"
                           z3="2.49687"
                           zFract="0.30175382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15342"
                           xFract="0.46988463"
                           y3="4.50075"
                           yFract="0.50917877"
                           z3="4.19148"
                           zFract="0.50655224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79843"
                           xFract="0.31659193"
                           y3="3.11772"
                           yFract="0.35271384"
                           z3="5.67452"
                           zFract="0.68578182"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38058"
                           xFract="0.4955837"
                           y3="4.50952"
                           yFract="0.51017093"
                           z3="6.94176"
                           zFract="0.83893137"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87133"
                           xFract="0.32483925"
                           y3="5.93587"
                           yFract="0.67153673"
                           z3="0.12211"
                           zFract="0.01475734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45884"
                           xFract="0.5044374"
                           y3="7.53158"
                           yFract="0.85206257"
                           z3="1.25016"
                           zFract="0.15108538"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96247"
                           xFract="0.3351501"
                           y3="5.99727"
                           yFract="0.67848304"
                           z3="2.68268"
                           zFract="0.32420948"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24602"
                           xFract="0.48036066"
                           y3="7.35209"
                           yFract="0.83175651"
                           z3="4.46118"
                           zFract="0.53914625"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69106"
                           xFract="0.30444495"
                           y3="5.75751"
                           yFract="0.65135851"
                           z3="5.64427"
                           zFract="0.68212603"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44896"
                           xFract="0.50331966"
                           y3="7.29461"
                           yFract="0.82525368"
                           z3="6.90781"
                           zFract="0.83482842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84523"
                           xFract="0.66128245"
                           y3="0.1590"
                           yFract="0.01798799"
                           z3="8.15251"
                           zFract="0.98525394"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25535"
                           xFract="0.82081212"
                           y3="1.41124"
                           yFract="0.15965638"
                           z3="1.58238"
                           zFract="0.19123511"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.56126"
                           xFract="0.62915636"
                           y3="8.79251"
                           yFract="0.99471408"
                           z3="2.82473"
                           zFract="0.34137663"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44035"
                           xFract="0.84174154"
                           y3="1.20182"
                           yFract="0.13596428"
                           z3="4.10788"
                           zFract="0.49644894"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95779"
                           xFract="0.67401659"
                           y3="8.77626"
                           yFract="0.99287568"
                           z3="5.60753"
                           zFract="0.67768589"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56222"
                           xFract="0.85552893"
                           y3="1.54826"
                           yFract="0.17515772"
                           z3="6.84403"
                           zFract="0.82712042"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97254"
                           xFract="0.67568528"
                           y3="3.22389"
                           yFract="0.36472506"
                           z3="8.20808"
                           zFract="0.99196973"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31921"
                           xFract="0.82803673"
                           y3="4.5332"
                           yFract="0.5128499"
                           z3="1.51636"
                           zFract="0.1832564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88095"
                           xFract="0.66532353"
                           y3="3.0514"
                           yFract="0.34521093"
                           z3="2.73283"
                           zFract="0.33027025"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3874"
                           xFract="0.8357512"
                           y3="4.59943"
                           yFract="0.52034263"
                           z3="4.05243"
                           zFract="0.48974765"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.19646"
                           xFract="0.7010178"
                           y3="2.93054"
                           yFract="0.3315378"
                           z3="5.39292"
                           zFract="0.65174967"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.63059"
                           xFract="0.86326377"
                           y3="4.27898"
                           yFract="0.48408949"
                           z3="6.96617"
                           zFract="0.84188139"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94814"
                           xFract="0.67292486"
                           y3="5.83662"
                           yFract="0.66030839"
                           z3="0.07699"
                           zFract="0.00930446"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20036"
                           xFract="0.81459099"
                           y3="7.55675"
                           yFract="0.8549101"
                           z3="1.57016"
                           zFract="0.18975829"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62689"
                           xFract="0.63658121"
                           y3="5.95045"
                           yFract="0.6731862"
                           z3="2.94099"
                           zFract="0.35542698"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33666"
                           xFract="0.83001088"
                           y3="7.3252"
                           yFract="0.82871439"
                           z3="4.21845"
                           zFract="0.50981164"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8145"
                           xFract="0.65780591"
                           y3="5.65415"
                           yFract="0.63966519"
                           z3="5.55895"
                           zFract="0.67181486"/>
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                           id="a54"
                           x3="7.4048"
                           xFract="0.8377197"
                           y3="7.18901"
                           yFract="0.81330695"
                           z3="6.80519"
                           zFract="0.8224265"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s7;s8;s9;s6;s8;s3s13;s3s8s10s13;s3s5s15;s10s12s16;s5s17;;;s4s20;s21;s4s6s19s22;s19s22s23;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10;s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s29s30s34;s34s35;s19s24;s7s9s20;s32s34;s9s11s38;s34s36;s11s37;s24s30s42;s7s9;s20s22s26s28s38s44;s9s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s46s50;s41s50s51;s28s30s34s36s46s48s51s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.620">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68853"
                           xFract="0.98295061"
                           y3="8.60794"
                           yFract="0.97383331"
                           z3="8.14577"
                           zFract="0.98443939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.18768"
                           xFract="0.13436459"
                           y3="1.2904"
                           yFract="0.14598551"
                           z3="1.18596"
                           zFract="0.14332663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13284"
                           xFract="0.01502845"
                           y3="8.65398"
                           yFract="0.9790419"
                           z3="2.86139"
                           zFract="0.34580709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56279"
                           xFract="0.17680153"
                           y3="1.27402"
                           yFract="0.14413241"
                           z3="4.13964"
                           zFract="0.50028723"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15926"
                           xFract="0.0180174"
                           y3="8.65405"
                           yFract="0.97904982"
                           z3="5.37197"
                           zFract="0.6492178"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12601"
                           xFract="0.12738774"
                           y3="1.68833"
                           yFract="0.19100412"
                           z3="7.04064"
                           zFract="0.8508813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.54809"
                           xFract="0.96706236"
                           y3="2.92491"
                           yFract="0.33090086"
                           z3="0.32643"
                           zFract="0.03944999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51957"
                           xFract="0.17191196"
                           y3="4.3334"
                           yFract="0.49024613"
                           z3="1.2463"
                           zFract="0.15061889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82392"
                           xFract="0.99826755"
                           y3="2.86677"
                           yFract="0.32432337"
                           z3="2.82758"
                           zFract="0.34172106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55142"
                           xFract="0.17551522"
                           y3="4.14065"
                           yFract="0.46843994"
                           z3="3.91861"
                           zFract="0.47357512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80766"
                           xFract="0.99642803"
                           y3="3.0296"
                           yFract="0.34274465"
                           z3="5.23136"
                           zFract="0.63222468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33154"
                           xFract="0.15063976"
                           y3="4.25985"
                           yFract="0.48192527"
                           z3="7.18589"
                           zFract="0.86843517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09043"
                           xFract="0.01023053"
                           y3="6.08118"
                           yFract="0.68797594"
                           z3="0.24783"
                           zFract="0.02995096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.70215"
                           xFract="0.1925676"
                           y3="7.74381"
                           yFract="0.87607257"
                           z3="1.22518"
                           zFract="0.14806648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18323"
                           xFract="0.02072917"
                           y3="5.99807"
                           yFract="0.67857354"
                           z3="2.6463"
                           zFract="0.31981285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76013"
                           xFract="0.19912699"
                           y3="7.43356"
                           yFract="0.84097337"
                           z3="4.14529"
                           zFract="0.50097004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34613"
                           xFract="0.03915837"
                           y3="5.6264"
                           yFract="0.63652578"
                           z3="5.4651"
                           zFract="0.66047282"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25862"
                           xFract="0.14239017"
                           y3="7.33445"
                           yFract="0.82976086"
                           z3="6.84956"
                           zFract="0.82778874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20836"
                           xFract="0.36296812"
                           y3="0.22195"
                           yFract="0.02510964"
                           z3="8.0454"
                           zFract="0.97230939"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59566"
                           xFract="0.51991612"
                           y3="1.56697"
                           yFract="0.17727442"
                           z3="1.30967"
                           zFract="0.15827733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13934"
                           xFract="0.35515975"
                           y3="0.03151"
                           yFract="0.00356479"
                           z3="2.60915"
                           zFract="0.31532317"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38391"
                           xFract="0.49596042"
                           y3="1.54101"
                           yFract="0.17433751"
                           z3="4.07289"
                           zFract="0.4922203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90414"
                           xFract="0.32855111"
                           y3="0.18635"
                           yFract="0.02108214"
                           z3="5.65722"
                           zFract="0.68369107"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63443"
                           xFract="0.52430225"
                           y3="1.71268"
                           yFract="0.19375888"
                           z3="6.57984"
                           zFract="0.79519231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13298"
                           xFract="0.35444024"
                           y3="2.88167"
                           yFract="0.32600904"
                           z3="8.22216"
                           zFract="0.99367134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33142"
                           xFract="0.49002213"
                           y3="4.31093"
                           yFract="0.48770405"
                           z3="1.44917"
                           zFract="0.1751363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80897"
                           xFract="0.31778434"
                           y3="2.67006"
                           yFract="0.30206918"
                           z3="2.50318"
                           zFract="0.3025164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14931"
                           xFract="0.46941966"
                           y3="4.50272"
                           yFract="0.50940164"
                           z3="4.19484"
                           zFract="0.5069583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79717"
                           xFract="0.31644938"
                           y3="3.11547"
                           yFract="0.35245929"
                           z3="5.68317"
                           zFract="0.6868272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37944"
                           xFract="0.49545472"
                           y3="4.51889"
                           yFract="0.51123098"
                           z3="6.94344"
                           zFract="0.8391344"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87714"
                           xFract="0.32549655"
                           y3="5.9469"
                           yFract="0.67278458"
                           z3="0.12576"
                           zFract="0.01519845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44466"
                           xFract="0.50283319"
                           y3="7.54264"
                           yFract="0.85331381"
                           z3="1.25112"
                           zFract="0.1512014"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96067"
                           xFract="0.33494646"
                           y3="5.98721"
                           yFract="0.67734493"
                           z3="2.68028"
                           zFract="0.32391943"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24097"
                           xFract="0.47978934"
                           y3="7.3512"
                           yFract="0.83165582"
                           z3="4.45963"
                           zFract="0.53895892"/>
                     <atom elementType="Cu"
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                           x3="2.68817"
                           xFract="0.304118"
                           y3="5.7716"
                           yFract="0.65295254"
                           z3="5.63325"
                           zFract="0.68079423"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44694"
                           xFract="0.50309113"
                           y3="7.29201"
                           yFract="0.82495954"
                           z3="6.90136"
                           zFract="0.83404892"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.66389919"
                           y3="0.16369"
                           yFract="0.01851857"
                           z3="8.16802"
                           zFract="0.98712837"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24654"
                           xFract="0.81981543"
                           y3="1.42369"
                           yFract="0.16106487"
                           z3="1.58781"
                           zFract="0.19189134"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.63055128"
                           y3="8.80036"
                           yFract="0.99560216"
                           z3="2.83303"
                           zFract="0.3423797"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.84128562"
                           y3="1.19545"
                           yFract="0.13524363"
                           z3="4.10253"
                           zFract="0.49580238"/>
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                           id="a41"
                           x3="5.96709"
                           xFract="0.67506871"
                           y3="8.76213"
                           yFract="0.99127713"
                           z3="5.60614"
                           zFract="0.67751791"/>
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                           x3="7.5565"
                           xFract="0.85488182"
                           y3="1.54875"
                           yFract="0.17521316"
                           z3="6.84938"
                           zFract="0.82776698"/>
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                           id="a43"
                           x3="5.96851"
                           xFract="0.67522936"
                           y3="3.20417"
                           yFract="0.3624941"
                           z3="8.20909"
                           zFract="0.99209179"/>
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                           id="a44"
                           x3="7.31455"
                           xFract="0.82750953"
                           y3="4.52525"
                           yFract="0.5119505"
                           z3="1.52487"
                           zFract="0.18428486"/>
                     <atom elementType="Cu"
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                           xFract="0.66294549"
                           y3="3.05403"
                           yFract="0.34550847"
                           z3="2.73089"
                           zFract="0.3300358"/>
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                           id="a46"
                           x3="7.3764"
                           xFract="0.83450675"
                           y3="4.59437"
                           yFract="0.51977018"
                           z3="4.05347"
                           zFract="0.48987334"/>
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                           x3="6.2003"
                           xFract="0.70145222"
                           y3="2.93382"
                           yFract="0.33190887"
                           z3="5.3946"
                           zFract="0.6519527"/>
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                           id="a48"
                           x3="7.62935"
                           xFract="0.86312348"
                           y3="4.28132"
                           yFract="0.48435421"
                           z3="6.96852"
                           zFract="0.84216539"/>
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                           x3="5.96042"
                           xFract="0.67431412"
                           y3="5.82175"
                           yFract="0.65862611"
                           z3="0.06027"
                           zFract="0.0072838"/>
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                           id="a50"
                           x3="7.20562"
                           xFract="0.81518607"
                           y3="7.55614"
                           yFract="0.85484109"
                           z3="1.56434"
                           zFract="0.18905492"/>
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                           x3="5.62664"
                           xFract="0.63655293"
                           y3="5.94962"
                           yFract="0.6730923"
                           z3="2.93594"
                           zFract="0.35481667"/>
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                           id="a52"
                           x3="7.33723"
                           xFract="0.83007537"
                           y3="7.32857"
                           yFract="0.82909564"
                           z3="4.22704"
                           zFract="0.51084976"/>
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                           x3="5.81758"
                           xFract="0.65815435"
                           y3="5.65329"
                           yFract="0.6395679"
                           z3="5.56609"
                           zFract="0.67267775"/>
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                           x3="7.3911"
                           xFract="0.83616979"
                           y3="7.18941"
                           yFract="0.8133522"
                           z3="6.7851"
                           zFract="0.81999856"/>
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                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.621">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="8.68007"
                           xFract="0.98199352"
                           y3="8.60468"
                           yFract="0.9734645"
                           z3="8.16087"
                           zFract="0.98626427"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.19958"
                           xFract="0.13571086"
                           y3="1.30381"
                           yFract="0.14750261"
                           z3="1.17727"
                           zFract="0.14227642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12534"
                           xFract="0.01417996"
                           y3="8.64343"
                           yFract="0.97784836"
                           z3="2.86264"
                           zFract="0.34595816"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56877"
                           xFract="0.17747806"
                           y3="1.28123"
                           yFract="0.14494809"
                           z3="4.15268"
                           zFract="0.50186315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16116"
                           xFract="0.01823235"
                           y3="8.66477"
                           yFract="0.9802626"
                           z3="5.36154"
                           zFract="0.6479573"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12506"
                           xFract="0.12728027"
                           y3="1.67765"
                           yFract="0.18979587"
                           z3="7.04629"
                           zFract="0.85156412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.54162"
                           xFract="0.96633039"
                           y3="2.91035"
                           yFract="0.32925366"
                           z3="0.32519"
                           zFract="0.03930013"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52346"
                           xFract="0.17235205"
                           y3="4.32697"
                           yFract="0.48951869"
                           z3="1.25308"
                           zFract="0.15143827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0149"
                           xFract="0.00168567"
                           y3="2.88417"
                           yFract="0.32629187"
                           z3="2.81765"
                           zFract="0.34052099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55476"
                           xFract="0.17589308"
                           y3="4.14257"
                           yFract="0.46865715"
                           z3="3.92543"
                           zFract="0.47439934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80287"
                           xFract="0.99588613"
                           y3="3.03557"
                           yFract="0.34342005"
                           z3="5.24308"
                           zFract="0.63364108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33021"
                           xFract="0.15048929"
                           y3="4.25583"
                           yFract="0.48147048"
                           z3="7.19602"
                           zFract="0.86965941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08448"
                           xFract="0.00955739"
                           y3="6.09524"
                           yFract="0.68956658"
                           z3="0.24309"
                           zFract="0.02937812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69946"
                           xFract="0.19226328"
                           y3="7.7715"
                           yFract="0.87920519"
                           z3="1.21785"
                           zFract="0.14718062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17646"
                           xFract="0.01996327"
                           y3="6.00186"
                           yFract="0.67900231"
                           z3="2.6385"
                           zFract="0.3188702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75542"
                           xFract="0.19859414"
                           y3="7.42861"
                           yFract="0.84041337"
                           z3="4.1299"
                           zFract="0.49911012"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34596"
                           xFract="0.03913914"
                           y3="5.6198"
                           yFract="0.63577911"
                           z3="5.47631"
                           zFract="0.66182758"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26438"
                           xFract="0.14304181"
                           y3="7.33324"
                           yFract="0.82962397"
                           z3="6.85724"
                           zFract="0.82871689"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20652"
                           xFract="0.36275996"
                           y3="0.20173"
                           yFract="0.02282211"
                           z3="8.02053"
                           zFract="0.96930378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59661"
                           xFract="0.5200236"
                           y3="1.57876"
                           yFract="0.17860825"
                           z3="1.30759"
                           zFract="0.15802596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12712"
                           xFract="0.35377728"
                           y3="0.04062"
                           yFract="0.00459542"
                           z3="2.62249"
                           zFract="0.31693535"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38986"
                           xFract="0.49663356"
                           y3="1.54544"
                           yFract="0.17483869"
                           z3="4.06392"
                           zFract="0.49113625"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91317"
                           xFract="0.32957269"
                           y3="0.16462"
                           yFract="0.01862379"
                           z3="5.65604"
                           zFract="0.68354846"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63322"
                           xFract="0.52416536"
                           y3="1.71344"
                           yFract="0.19384486"
                           z3="6.59311"
                           zFract="0.79679603"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13763"
                           xFract="0.3549663"
                           y3="2.88058"
                           yFract="0.32588572"
                           z3="8.21023"
                           zFract="0.99222956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33758"
                           xFract="0.49071902"
                           y3="4.30766"
                           yFract="0.48733411"
                           z3="1.44096"
                           zFract="0.1741441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81195"
                           xFract="0.31812148"
                           y3="2.65662"
                           yFract="0.30054868"
                           z3="2.50981"
                           zFract="0.30331765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14577"
                           xFract="0.46901917"
                           y3="4.50335"
                           yFract="0.50947291"
                           z3="4.19777"
                           zFract="0.5073124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79603"
                           xFract="0.31632041"
                           y3="3.11191"
                           yFract="0.35205654"
                           z3="5.69134"
                           zFract="0.68781457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37783"
                           xFract="0.49527258"
                           y3="4.52776"
                           yFract="0.51223446"
                           z3="6.9453"
                           zFract="0.83935919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88324"
                           xFract="0.32618665"
                           y3="5.95781"
                           yFract="0.67401885"
                           z3="0.12844"
                           zFract="0.01552234"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43092"
                           xFract="0.50127876"
                           y3="7.55176"
                           yFract="0.85434557"
                           z3="1.25112"
                           zFract="0.1512014"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95875"
                           xFract="0.33472925"
                           y3="5.97723"
                           yFract="0.67621587"
                           z3="2.6775"
                           zFract="0.32358346"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23632"
                           xFract="0.47926328"
                           y3="7.3502"
                           yFract="0.83154269"
                           z3="4.45737"
                           zFract="0.5386858"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6863"
                           xFract="0.30390644"
                           y3="5.78538"
                           yFract="0.6545115"
                           z3="5.62281"
                           zFract="0.67953252"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44485"
                           xFract="0.50285469"
                           y3="7.28905"
                           yFract="0.82462467"
                           z3="6.89531"
                           zFract="0.83331776"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89209"
                           xFract="0.66658382"
                           y3="0.16771"
                           yFract="0.01897336"
                           z3="8.18274"
                           zFract="0.98890732"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23773"
                           xFract="0.81881874"
                           y3="1.4349"
                           yFract="0.16233308"
                           z3="1.5928"
                           zFract="0.19249439"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.58746"
                           xFract="0.63212042"
                           y3="8.80781"
                           yFract="0.996445"
                           z3="2.84232"
                           zFract="0.34350243"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43179"
                           xFract="0.84077313"
                           y3="1.18977"
                           yFract="0.13460104"
                           z3="4.09726"
                           zFract="0.49516548"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97587"
                           xFract="0.67606201"
                           y3="8.74871"
                           yFract="0.9897589"
                           z3="5.60449"
                           zFract="0.6773185"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54999"
                           xFract="0.85414533"
                           y3="1.54873"
                           yFract="0.17521089"
                           z3="6.85446"
                           zFract="0.82838092"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96423"
                           xFract="0.67474516"
                           y3="3.18333"
                           yFract="0.36013643"
                           z3="8.2105"
                           zFract="0.99226219"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31033"
                           xFract="0.82703212"
                           y3="4.51825"
                           yFract="0.51115857"
                           z3="1.53379"
                           zFract="0.18536287"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83946"
                           xFract="0.66062968"
                           y3="3.05649"
                           yFract="0.34578677"
                           z3="2.73039"
                           zFract="0.32997537"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36593"
                           xFract="0.83332226"
                           y3="4.58973"
                           yFract="0.51924525"
                           z3="4.05406"
                           zFract="0.48994464"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20362"
                           xFract="0.70182782"
                           y3="2.93799"
                           yFract="0.33238063"
                           z3="5.39559"
                           zFract="0.65207234"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62783"
                           xFract="0.86295152"
                           y3="4.28549"
                           yFract="0.48482597"
                           z3="6.9699"
                           zFract="0.84233217"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97233"
                           xFract="0.67566153"
                           y3="5.80757"
                           yFract="0.6570219"
                           z3="0.04361"
                           zFract="0.00527039"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21072"
                           xFract="0.81576304"
                           y3="7.55467"
                           yFract="0.85467479"
                           z3="1.55822"
                           zFract="0.1883153"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62679"
                           xFract="0.6365699"
                           y3="5.94915"
                           yFract="0.67303913"
                           z3="2.93015"
                           zFract="0.35411693"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33767"
                           xFract="0.83012515"
                           y3="7.33097"
                           yFract="0.82936716"
                           z3="4.23487"
                           zFract="0.51179604"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.82156"
                           xFract="0.65860462"
                           y3="5.65334"
                           yFract="0.63957356"
                           z3="5.57287"
                           zFract="0.67349713"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37744"
                           xFract="0.8346244"
                           y3="7.18912"
                           yFract="0.81331939"
                           z3="6.76517"
                           zFract="0.81758997"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.622">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           y3="8.60275"
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                           z3="8.17641"
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                           z3="1.16953"
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                           y3="8.63324"
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                           z3="5.35241"
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                           xFract="0.12731081"
                           y3="1.66651"
                           yFract="0.18853558"
                           z3="7.05098"
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                           x3="8.53588"
                           xFract="0.96568102"
                           y3="2.8962"
                           yFract="0.32765284"
                           z3="0.32377"
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                           y3="4.32041"
                           yFract="0.48877654"
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                           y3="2.90073"
                           yFract="0.32816533"
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                           y3="4.14638"
                           yFract="0.46908819"
                           z3="3.93191"
                           zFract="0.47518247"/>
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                           x3="8.79831"
                           xFract="0.99537024"
                           y3="3.04061"
                           yFract="0.34399023"
                           z3="5.2556"
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                           z3="7.20557"
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                           z3="0.23794"
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                           z3="2.63176"
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                           y3="0.18236"
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                           z3="7.99644"
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                           y3="1.55068"
                           yFract="0.1754315"
                           z3="4.05635"
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                           y3="0.14297"
                           yFract="0.01617448"
                           z3="5.65534"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s10s13;s3s5s15;s10s12s16;s5s17;;;s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s46;s11s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s46s50;s39s41s51;s28s30s34s36s46s48s51s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.623">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66078"
                           xFract="0.9798112"
                           y3="8.60214"
                           yFract="0.97317714"
                           z3="8.19216"
                           zFract="0.99004575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.2260"
                           xFract="0.13869981"
                           y3="1.33088"
                           yFract="0.15056509"
                           z3="1.16279"
                           zFract="0.14052647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10949"
                           xFract="0.01238682"
                           y3="8.62359"
                           yFract="0.97560382"
                           z3="2.8626"
                           zFract="0.34595332"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57982"
                           xFract="0.17872817"
                           y3="1.30036"
                           yFract="0.1471123"
                           z3="4.17653"
                           zFract="0.50474549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16142"
                           xFract="0.01826176"
                           y3="8.68851"
                           yFract="0.98294835"
                           z3="5.34474"
                           zFract="0.64592698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12678"
                           xFract="0.12747485"
                           y3="1.65493"
                           yFract="0.18722551"
                           z3="7.05462"
                           zFract="0.85257082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.53085"
                           xFract="0.96511196"
                           y3="2.88267"
                           yFract="0.32612217"
                           z3="0.32212"
                           zFract="0.03892911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53067"
                           xFract="0.17316773"
                           y3="4.31384"
                           yFract="0.48803327"
                           z3="1.27099"
                           zFract="0.15360274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07168"
                           xFract="0.0081093"
                           y3="2.91627"
                           yFract="0.3299234"
                           z3="2.79538"
                           zFract="0.3378296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56467"
                           xFract="0.17701422"
                           y3="4.15206"
                           yFract="0.46973077"
                           z3="3.93814"
                           zFract="0.47593538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79403"
                           xFract="0.99488604"
                           y3="3.04467"
                           yFract="0.34444955"
                           z3="5.26872"
                           zFract="0.63673974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32716"
                           xFract="0.15014424"
                           y3="4.24882"
                           yFract="0.48067743"
                           z3="7.21453"
                           zFract="0.8718964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07049"
                           xFract="0.00797467"
                           y3="6.1208"
                           yFract="0.69245823"
                           z3="0.23244"
                           zFract="0.02809103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.69278"
                           xFract="0.19150756"
                           y3="7.82083"
                           yFract="0.88478599"
                           z3="1.20279"
                           zFract="0.14536058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16375"
                           xFract="0.01852536"
                           y3="6.00981"
                           yFract="0.67990171"
                           z3="2.62609"
                           zFract="0.31737042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74514"
                           xFract="0.19743115"
                           y3="7.41803"
                           yFract="0.83921643"
                           z3="4.09958"
                           zFract="0.49544586"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3401"
                           xFract="0.03847619"
                           y3="5.60867"
                           yFract="0.63451995"
                           z3="5.49573"
                           zFract="0.66417455"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28191"
                           xFract="0.14502502"
                           y3="7.33068"
                           yFract="0.82933435"
                           z3="6.87359"
                           zFract="0.83069283"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2005"
                           xFract="0.36207891"
                           y3="0.16402"
                           yFract="0.01855591"
                           z3="7.97338"
                           zFract="0.96360557"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59844"
                           xFract="0.52023063"
                           y3="1.60113"
                           yFract="0.18113901"
                           z3="1.30344"
                           zFract="0.15752442"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10175"
                           xFract="0.35090712"
                           y3="0.06125"
                           yFract="0.00692933"
                           z3="2.65183"
                           zFract="0.32048117"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40085"
                           xFract="0.49787688"
                           y3="1.55667"
                           yFract="0.17610916"
                           z3="4.05035"
                           zFract="0.48949628"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93162"
                           xFract="0.33165998"
                           y3="0.12155"
                           yFract="0.01375119"
                           z3="5.65492"
                           zFract="0.68341311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6299"
                           xFract="0.52378976"
                           y3="1.71385"
                           yFract="0.19389125"
                           z3="6.62155"
                           zFract="0.80023308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14363"
                           xFract="0.35564509"
                           y3="2.87657"
                           yFract="0.32543206"
                           z3="8.18649"
                           zFract="0.98936052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34912"
                           xFract="0.49202456"
                           y3="4.30451"
                           yFract="0.48697775"
                           z3="1.42414"
                           zFract="0.17211136"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81814"
                           xFract="0.31882176"
                           y3="2.6309"
                           yFract="0.29763893"
                           z3="2.52383"
                           zFract="0.30501201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14053"
                           xFract="0.46842636"
                           y3="4.50071"
                           yFract="0.50917424"
                           z3="4.20249"
                           zFract="0.50788283"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79413"
                           xFract="0.31610546"
                           y3="3.10118"
                           yFract="0.35084264"
                           z3="5.70608"
                           zFract="0.68959594"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3731"
                           xFract="0.49473747"
                           y3="4.54378"
                           yFract="0.51404683"
                           z3="6.9495"
                           zFract="0.83986677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89576"
                           xFract="0.32760307"
                           y3="5.97895"
                           yFract="0.67641046"
                           z3="0.13109"
                           zFract="0.0158426"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40537"
                           xFract="0.49838824"
                           y3="7.56469"
                           yFract="0.85580837"
                           z3="1.24887"
                           zFract="0.15092948"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95457"
                           xFract="0.33425636"
                           y3="5.95766"
                           yFract="0.67400188"
                           z3="2.67069"
                           zFract="0.32276046"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22864"
                           xFract="0.47839442"
                           y3="7.34771"
                           yFract="0.83126099"
                           z3="4.45036"
                           zFract="0.53783862"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68557"
                           xFract="0.30382386"
                           y3="5.81155"
                           yFract="0.65747217"
                           z3="5.60397"
                           zFract="0.67725566"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44099"
                           xFract="0.502418"
                           y3="7.28201"
                           yFract="0.82382822"
                           z3="6.88462"
                           zFract="0.83202584"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9405"
                           xFract="0.67206054"
                           y3="0.17355"
                           yFract="0.01963406"
                           z3="8.20954"
                           zFract="0.99214618"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22052"
                           xFract="0.81687173"
                           y3="1.45377"
                           yFract="0.16446788"
                           z3="1.60192"
                           zFract="0.19359657"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.61877"
                           xFract="0.63566258"
                           y3="8.82094"
                           yFract="0.99793042"
                           z3="2.86289"
                           zFract="0.34598837"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42156"
                           xFract="0.83961579"
                           y3="1.18114"
                           yFract="0.13362471"
                           z3="4.08706"
                           zFract="0.49393278"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99107"
                           xFract="0.67778162"
                           y3="8.72492"
                           yFract="0.98706749"
                           z3="5.60065"
                           zFract="0.67685443"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53484"
                           xFract="0.85243138"
                           y3="1.54705"
                           yFract="0.17502083"
                           z3="6.86346"
                           zFract="0.82946859"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95532"
                           xFract="0.67373715"
                           y3="3.13912"
                           yFract="0.35513487"
                           z3="8.21417"
                           zFract="0.99270572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30326"
                           xFract="0.82623227"
                           y3="4.50689"
                           yFract="0.5098734"
                           z3="1.55235"
                           zFract="0.1876059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80077"
                           xFract="0.6562526"
                           y3="3.0610"
                           yFract="0.346297"
                           z3="2.7340"
                           zFract="0.33041165"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34694"
                           xFract="0.83117388"
                           y3="4.58176"
                           yFract="0.51834359"
                           z3="4.05385"
                           zFract="0.48991926"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20838"
                           xFract="0.70236633"
                           y3="2.94853"
                           yFract="0.33357304"
                           z3="5.39572"
                           zFract="0.65208805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62381"
                           xFract="0.86249673"
                           y3="4.29883"
                           yFract="0.48633516"
                           z3="6.97037"
                           zFract="0.84238897"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99492"
                           xFract="0.67821718"
                           y3="5.78162"
                           yFract="0.65408613"
                           z3="0.01092"
                           zFract="0.00131971"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21993"
                           xFract="0.81680499"
                           y3="7.54896"
                           yFract="0.8540288"
                           z3="1.54545"
                           zFract="0.18677201"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6282"
                           xFract="0.63672942"
                           y3="5.94937"
                           yFract="0.67306402"
                           z3="2.91655"
                           zFract="0.35247333"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33826"
                           xFract="0.83019189"
                           y3="7.33252"
                           yFract="0.82954252"
                           z3="4.24767"
                           zFract="0.51334296"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83192"
                           xFract="0.65977666"
                           y3="5.65601"
                           yFract="0.63987562"
                           z3="5.5849"
                           zFract="0.67495099"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35136"
                           xFract="0.83167392"
                           y3="7.18667"
                           yFract="0.81304222"
                           z3="6.72683"
                           zFract="0.81295647"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s10s13;s3s5s15;s10s12s16;s5s17;;;s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s16s33;s10s12s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s46;s11s43s47;s26s44;s39s49;s26s28s32s33s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s1s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.624">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64999"
                           xFract="0.97859051"
                           y3="8.60286"
                           yFract="0.9732586"
                           z3="8.2079"
                           zFract="0.99194798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.24043"
                           xFract="0.1403323"
                           y3="1.34439"
                           yFract="0.1520935"
                           z3="1.15713"
                           zFract="0.13984244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10133"
                           xFract="0.01146366"
                           y3="8.61465"
                           yFract="0.97459242"
                           z3="2.86127"
                           zFract="0.34579259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58482"
                           xFract="0.17929383"
                           y3="1.31213"
                           yFract="0.14844387"
                           z3="4.1874"
                           zFract="0.50605916"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16002"
                           xFract="0.01810338"
                           y3="8.70111"
                           yFract="0.98437381"
                           z3="5.33867"
                           zFract="0.6451934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.12934"
                           xFract="0.12776447"
                           y3="1.64292"
                           yFract="0.18586679"
                           z3="7.05713"
                           zFract="0.85287416"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52651"
                           xFract="0.96462097"
                           y3="2.86995"
                           yFract="0.32468313"
                           z3="0.32021"
                           zFract="0.03869829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53402"
                           xFract="0.17354672"
                           y3="4.30734"
                           yFract="0.48729791"
                           z3="1.28176"
                           zFract="0.15490433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09783"
                           xFract="0.0110677"
                           y3="2.93065"
                           yFract="0.33155024"
                           z3="2.78331"
                           zFract="0.3363709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57129"
                           xFract="0.17776315"
                           y3="4.15959"
                           yFract="0.47058266"
                           z3="3.94424"
                           zFract="0.47667258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79009"
                           xFract="0.9944403"
                           y3="3.04774"
                           yFract="0.34479686"
                           z3="5.28226"
                           zFract="0.63837609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32547"
                           xFract="0.14995305"
                           y3="4.2459"
                           yFract="0.48034708"
                           z3="7.2229"
                           zFract="0.87290794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06256"
                           xFract="0.00707754"
                           y3="6.13202"
                           yFract="0.69372757"
                           z3="0.22664"
                           zFract="0.02739009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6890"
                           xFract="0.19107992"
                           y3="7.84215"
                           yFract="0.88719797"
                           z3="1.19517"
                           zFract="0.14443968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15783"
                           xFract="0.01785562"
                           y3="6.01384"
                           yFract="0.68035764"
                           z3="2.62148"
                           zFract="0.31681329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73949"
                           xFract="0.19679195"
                           y3="7.41248"
                           yFract="0.83858855"
                           z3="4.08482"
                           zFract="0.49366207"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33455"
                           xFract="0.0378483"
                           y3="5.60421"
                           yFract="0.63401538"
                           z3="5.50393"
                           zFract="0.66516554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29324"
                           xFract="0.1463068"
                           y3="7.32967"
                           yFract="0.82922009"
                           z3="6.88198"
                           zFract="0.83170679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19646"
                           xFract="0.36162185"
                           y3="0.14683"
                           yFract="0.01661117"
                           z3="7.95156"
                           zFract="0.96096856"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59915"
                           xFract="0.52031095"
                           y3="1.61111"
                           yFract="0.18226807"
                           z3="1.3013"
                           zFract="0.15726579"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08901"
                           xFract="0.34946582"
                           y3="0.07256"
                           yFract="0.00820886"
                           z3="2.66757"
                           zFract="0.32238339"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40588"
                           xFract="0.49844593"
                           y3="1.56335"
                           yFract="0.17686488"
                           z3="4.04608"
                           zFract="0.48898023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94083"
                           xFract="0.33270192"
                           y3="0.10052"
                           yFract="0.01137203"
                           z3="5.65457"
                           zFract="0.68337081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62803"
                           xFract="0.5235782"
                           y3="1.71332"
                           yFract="0.19383129"
                           z3="6.63629"
                           zFract="0.80201445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14493"
                           xFract="0.35579216"
                           y3="2.87372"
                           yFract="0.32510964"
                           z3="8.17497"
                           zFract="0.98796829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35429"
                           xFract="0.49260946"
                           y3="4.30469"
                           yFract="0.48699811"
                           z3="1.41544"
                           zFract="0.17105994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82129"
                           xFract="0.31917813"
                           y3="2.6190"
                           yFract="0.29629266"
                           z3="2.53113"
                           zFract="0.30589423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13889"
                           xFract="0.46824083"
                           y3="4.49754"
                           yFract="0.50881561"
                           z3="4.20434"
                           zFract="0.5081064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79338"
                           xFract="0.31602061"
                           y3="3.09416"
                           yFract="0.35004845"
                           z3="5.71258"
                           zFract="0.69038148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36994"
                           xFract="0.49437997"
                           y3="4.55083"
                           yFract="0.51484441"
                           z3="6.95179"
                           zFract="0.84014352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90193"
                           xFract="0.32830109"
                           y3="5.98902"
                           yFract="0.6775497"
                           z3="0.13121"
                           zFract="0.0158571"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39378"
                           xFract="0.49707704"
                           y3="7.56886"
                           yFract="0.85628013"
                           z3="1.24696"
                           zFract="0.15069865"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95235"
                           xFract="0.33400521"
                           y3="5.94816"
                           yFract="0.67292713"
                           z3="2.66663"
                           zFract="0.32226979"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22577"
                           xFract="0.47806973"
                           y3="7.34613"
                           yFract="0.83108224"
                           z3="4.44544"
                           zFract="0.53724402"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68661"
                           xFract="0.30394151"
                           y3="5.82373"
                           yFract="0.65885011"
                           z3="5.59569"
                           zFract="0.676255"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43945"
                           xFract="0.50224377"
                           y3="7.27785"
                           yFract="0.82335759"
                           z3="6.88002"
                           zFract="0.83146992"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96471"
                           xFract="0.67479946"
                           y3="0.17528"
                           yFract="0.01982977"
                           z3="8.22154"
                           zFract="0.99359641"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21226"
                           xFract="0.81593726"
                           y3="1.46155"
                           yFract="0.16534805"
                           z3="1.60627"
                           zFract="0.19412228"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.63572"
                           xFract="0.63758017"
                           y3="8.82635"
                           yFract="0.99854246"
                           z3="2.87375"
                           zFract="0.34730083"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41605"
                           xFract="0.83899243"
                           y3="1.17849"
                           yFract="0.13332491"
                           z3="4.08221"
                           zFract="0.49334665"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99711"
                           xFract="0.67846494"
                           y3="8.71498"
                           yFract="0.98594296"
                           z3="5.59853"
                           zFract="0.67659822"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52635"
                           xFract="0.85147089"
                           y3="1.54537"
                           yFract="0.17483077"
                           z3="6.86723"
                           zFract="0.82992421"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95095"
                           xFract="0.67324276"
                           y3="3.11623"
                           yFract="0.35254527"
                           z3="8.21624"
                           zFract="0.99295589"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30041"
                           xFract="0.82590985"
                           y3="4.5024"
                           yFract="0.50936543"
                           z3="1.56174"
                           zFract="0.18874071"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78282"
                           xFract="0.65422188"
                           y3="3.06316"
                           yFract="0.34654136"
                           z3="2.7382"
                           zFract="0.33091923"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33859"
                           xFract="0.83022923"
                           y3="4.57843"
                           yFract="0.51796686"
                           z3="4.05301"
                           zFract="0.48981775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20966"
                           xFract="0.70251114"
                           y3="2.95466"
                           yFract="0.33426654"
                           z3="5.39501"
                           zFract="0.65200225"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.62125"
                           xFract="0.86220711"
                           y3="4.30773"
                           yFract="0.48734203"
                           z3="6.96976"
                           zFract="0.84231525"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00558"
                           xFract="0.67942316"
                           y3="5.76999"
                           yFract="0.6527704"
                           z3="8.26965"
                           zFract="0.99941064"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22378"
                           xFract="0.81724054"
                           y3="7.54464"
                           yFract="0.85354007"
                           z3="1.5390"
                           zFract="0.18599251"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62936"
                           xFract="0.63686065"
                           y3="5.95007"
                           yFract="0.67314321"
                           z3="2.90883"
                           zFract="0.35154035"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3385"
                           xFract="0.83021905"
                           y3="7.33152"
                           yFract="0.82942938"
                           z3="4.25241"
                           zFract="0.5139158"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8381"
                           xFract="0.66047582"
                           y3="5.65848"
                           yFract="0.64015505"
                           z3="5.58995"
                           zFract="0.6755613"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33945"
                           xFract="0.83032652"
                           y3="7.1846"
                           yFract="0.81280803"
                           z3="6.70893"
                           zFract="0.8107932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s10s13;s3s5s15;s10s12;s5s17;;;s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s12s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s46;s11s43s47;s30s36s43s48;s39;s26s28s32s33s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.625">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63851"
                           xFract="0.97729175"
                           y3="8.60491"
                           yFract="0.97349052"
                           z3="8.22341"
                           zFract="0.9938224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.25562"
                           xFract="0.14205078"
                           y3="1.35779"
                           yFract="0.15360947"
                           z3="1.15256"
                           zFract="0.13929014"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09311"
                           xFract="0.01053372"
                           y3="8.60654"
                           yFract="0.97367492"
                           z3="2.85908"
                           zFract="0.34552792"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58943"
                           xFract="0.17981537"
                           y3="1.32523"
                           yFract="0.1499259"
                           z3="4.19768"
                           zFract="0.50730152"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15775"
                           xFract="0.01784657"
                           y3="8.71398"
                           yFract="0.98582982"
                           z3="5.33428"
                           zFract="0.64466286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13295"
                           xFract="0.12817288"
                           y3="1.63049"
                           yFract="0.18446056"
                           z3="7.05845"
                           zFract="0.85303369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52283"
                           xFract="0.96420465"
                           y3="2.8582"
                           yFract="0.32335383"
                           z3="0.31798"
                           zFract="0.03842878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53728"
                           xFract="0.17391553"
                           y3="4.30103"
                           yFract="0.48658405"
                           z3="1.29347"
                           zFract="0.15631952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12227"
                           xFract="0.01383265"
                           y3="2.94376"
                           yFract="0.3330334"
                           z3="2.77081"
                           zFract="0.33486024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57898"
                           xFract="0.17863314"
                           y3="4.16892"
                           yFract="0.47163818"
                           z3="3.95029"
                           zFract="0.47740374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78654"
                           xFract="0.99403868"
                           y3="3.04982"
                           yFract="0.34503218"
                           z3="5.29604"
                           zFract="0.64004144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32367"
                           xFract="0.14974941"
                           y3="4.2434"
                           yFract="0.48006425"
                           z3="7.23067"
                           zFract="0.87384696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05406"
                           xFract="0.00611591"
                           y3="6.14205"
                           yFract="0.69486229"
                           z3="0.2206"
                           zFract="0.02666014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68509"
                           xFract="0.19063757"
                           y3="7.86113"
                           yFract="0.88934521"
                           z3="1.18758"
                           zFract="0.14352241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15221"
                           xFract="0.01721982"
                           y3="6.01782"
                           yFract="0.6808079"
                           z3="2.6179"
                           zFract="0.31638063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73345"
                           xFract="0.19610863"
                           y3="7.4068"
                           yFract="0.83794596"
                           z3="4.07044"
                           zFract="0.49192421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32738"
                           xFract="0.03703715"
                           y3="5.60056"
                           yFract="0.63360245"
                           z3="5.51116"
                           zFract="0.66603931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30599"
                           xFract="0.14774924"
                           y3="7.32906"
                           yFract="0.82915108"
                           z3="6.89038"
                           zFract="0.83272195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19179"
                           xFract="0.36109353"
                           y3="0.13089"
                           yFract="0.01480785"
                           z3="7.93119"
                           zFract="0.95850679"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5996"
                           xFract="0.52036186"
                           y3="1.61992"
                           yFract="0.18326476"
                           z3="1.2991"
                           zFract="0.15699992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07648"
                           xFract="0.34804828"
                           y3="0.08436"
                           yFract="0.00954381"
                           z3="2.68383"
                           zFract="0.32434846"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41058"
                           xFract="0.49897765"
                           y3="1.57063"
                           yFract="0.17768848"
                           z3="4.04367"
                           zFract="0.48868898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9499"
                           xFract="0.33372803"
                           y3="0.07999"
                           yFract="0.00904943"
                           z3="5.65404"
                           zFract="0.68330676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62617"
                           xFract="0.52336778"
                           y3="1.71216"
                           yFract="0.19370005"
                           z3="6.6511"
                           zFract="0.80380428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14506"
                           xFract="0.35580687"
                           y3="2.87037"
                           yFract="0.32473065"
                           z3="8.16387"
                           zFract="0.98662683"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35897"
                           xFract="0.49313891"
                           y3="4.30604"
                           yFract="0.48715084"
                           z3="1.40649"
                           zFract="0.1699783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82449"
                           xFract="0.31954015"
                           y3="2.60797"
                           yFract="0.29504481"
                           z3="2.53857"
                           zFract="0.30679338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13795"
                           xFract="0.46813448"
                           y3="4.4932"
                           yFract="0.50832462"
                           z3="4.2059"
                           zFract="0.50829493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79275"
                           xFract="0.31594934"
                           y3="3.08615"
                           yFract="0.34914226"
                           z3="5.71843"
                           zFract="0.69108847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36626"
                           xFract="0.49396365"
                           y3="4.55719"
                           yFract="0.51556393"
                           z3="6.95415"
                           zFract="0.84042874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90788"
                           xFract="0.32897423"
                           y3="5.99866"
                           yFract="0.67864029"
                           z3="0.13059"
                           zFract="0.01578217"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38309"
                           xFract="0.49586766"
                           y3="7.57175"
                           yFract="0.85660708"
                           z3="1.24475"
                           zFract="0.15043157"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95008"
                           xFract="0.3337484"
                           y3="5.93891"
                           yFract="0.67188066"
                           z3="2.66215"
                           zFract="0.32172837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22368"
                           xFract="0.47783329"
                           y3="7.34428"
                           yFract="0.83087295"
                           z3="4.43945"
                           zFract="0.53652011"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68852"
                           xFract="0.30415759"
                           y3="5.83521"
                           yFract="0.66014887"
                           z3="5.5882"
                           zFract="0.67534981"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43834"
                           xFract="0.5021182"
                           y3="7.27323"
                           yFract="0.82283492"
                           z3="6.87592"
                           zFract="0.83097442"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98866"
                           xFract="0.67750897"
                           y3="0.17617"
                           yFract="0.01993046"
                           z3="8.23258"
                           zFract="0.99493062"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20435"
                           xFract="0.81504239"
                           y3="1.46831"
                           yFract="0.16611282"
                           z3="1.61061"
                           zFract="0.19464678"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.6532"
                           xFract="0.63955772"
                           y3="8.83084"
                           yFract="0.99905043"
                           z3="2.88472"
                           zFract="0.34862659"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.41037"
                           xFract="0.83834984"
                           y3="1.17711"
                           yFract="0.13316879"
                           z3="4.07759"
                           zFract="0.49278831"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00189"
                           xFract="0.67900571"
                           y3="8.70659"
                           yFract="0.98499378"
                           z3="5.59629"
                           zFract="0.67632751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51734"
                           xFract="0.85045157"
                           y3="1.54313"
                           yFract="0.17457735"
                           z3="6.8704"
                           zFract="0.83030731"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94682"
                           xFract="0.67277553"
                           y3="3.09313"
                           yFract="0.34993193"
                           z3="8.21836"
                           zFract="0.9932121"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29801"
                           xFract="0.82563833"
                           y3="4.49859"
                           yFract="0.5089344"
                           z3="1.57105"
                           zFract="0.18986585"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76596"
                           xFract="0.65231448"
                           y3="3.06534"
                           yFract="0.34678799"
                           z3="2.7440"
                           zFract="0.33162018"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3311"
                           xFract="0.82938187"
                           y3="4.57554"
                           yFract="0.51763991"
                           z3="4.05167"
                           zFract="0.4896558"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.2101"
                           xFract="0.70256092"
                           y3="2.96122"
                           yFract="0.33500869"
                           z3="5.39388"
                           zFract="0.65186568"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61828"
                           xFract="0.86187111"
                           y3="4.31793"
                           yFract="0.48849598"
                           z3="6.96878"
                           zFract="0.84219681"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01581"
                           xFract="0.68058051"
                           y3="5.75929"
                           yFract="0.65155989"
                           z3="8.25436"
                           zFract="0.9975628"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22695"
                           xFract="0.81759917"
                           y3="7.53927"
                           yFract="0.85293255"
                           z3="1.53264"
                           zFract="0.18522389"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63076"
                           xFract="0.63701904"
                           y3="5.95118"
                           yFract="0.67326879"
                           z3="2.90055"
                           zFract="0.35053969"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33876"
                           xFract="0.83024846"
                           y3="7.32928"
                           yFract="0.82917597"
                           z3="4.25588"
                           zFract="0.51433516"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84479"
                           xFract="0.66123267"
                           y3="5.66158"
                           yFract="0.64050576"
                           z3="5.59425"
                           zFract="0.67608097"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32862"
                           xFract="0.8291013"
                           y3="7.18201"
                           yFract="0.81251502"
                           z3="6.69221"
                           zFract="0.80877254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s10s13;s3s5s15;s10s12;s5s17;;;s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s12s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s43s48;s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.626">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62643"
                           xFract="0.97592512"
                           y3="8.6083"
                           yFract="0.97387404"
                           z3="8.23851"
                           zFract="0.99564728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.27153"
                           xFract="0.14385071"
                           y3="1.37103"
                           yFract="0.15510734"
                           z3="1.14907"
                           zFract="0.13886837"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08487"
                           xFract="0.00960151"
                           y3="8.5994"
                           yFract="0.97286716"
                           z3="2.85606"
                           zFract="0.34516295"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5936"
                           xFract="0.18028713"
                           y3="1.33957"
                           yFract="0.15154821"
                           z3="4.20743"
                           zFract="0.50847984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15472"
                           xFract="0.01750378"
                           y3="8.72696"
                           yFract="0.98729828"
                           z3="5.3316"
                           zFract="0.64433897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.13751"
                           xFract="0.12868876"
                           y3="1.61765"
                           yFract="0.18300795"
                           z3="7.05857"
                           zFract="0.85304819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51976"
                           xFract="0.96385733"
                           y3="2.84754"
                           yFract="0.32214784"
                           z3="0.31539"
                           zFract="0.03811578"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54049"
                           xFract="0.17427869"
                           y3="4.29501"
                           yFract="0.48590299"
                           z3="1.30592"
                           zFract="0.15782413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14488"
                           xFract="0.01639056"
                           y3="2.95553"
                           yFract="0.33436496"
                           z3="2.75806"
                           zFract="0.33331937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5877"
                           xFract="0.17961965"
                           y3="4.17996"
                           yFract="0.47288716"
                           z3="3.95639"
                           zFract="0.47814094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78344"
                           xFract="0.99368797"
                           y3="3.05092"
                           yFract="0.34515662"
                           z3="5.3099"
                           zFract="0.64171646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32178"
                           xFract="0.14953559"
                           y3="4.24136"
                           yFract="0.47983346"
                           z3="7.23788"
                           zFract="0.87471831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04505"
                           xFract="0.0050966"
                           y3="6.15082"
                           yFract="0.69585445"
                           z3="0.21435"
                           zFract="0.0259048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.68112"
                           xFract="0.19018844"
                           y3="7.8777"
                           yFract="0.89121981"
                           z3="1.18008"
                           zFract="0.14261601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14689"
                           xFract="0.01661796"
                           y3="6.02171"
                           yFract="0.68124798"
                           z3="2.61532"
                           zFract="0.31606883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72699"
                           xFract="0.1953778"
                           y3="7.40102"
                           yFract="0.83729206"
                           z3="4.05651"
                           zFract="0.49024073"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31873"
                           xFract="0.03605856"
                           y3="5.59776"
                           yFract="0.63328568"
                           z3="5.51743"
                           zFract="0.66679705"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31994"
                           xFract="0.14932743"
                           y3="7.32896"
                           yFract="0.82913977"
                           z3="6.8987"
                           zFract="0.83372745"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18654"
                           xFract="0.36049958"
                           y3="0.11629"
                           yFract="0.01315612"
                           z3="7.91245"
                           zFract="0.95624201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59974"
                           xFract="0.5203777"
                           y3="1.62733"
                           yFract="0.18410307"
                           z3="1.29684"
                           zFract="0.15672679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06428"
                           xFract="0.34666807"
                           y3="0.09652"
                           yFract="0.0109195"
                           z3="2.70047"
                           zFract="0.32635945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41496"
                           xFract="0.49947317"
                           y3="1.5784"
                           yFract="0.17856752"
                           z3="4.04321"
                           zFract="0.48863339"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9587"
                           xFract="0.33472359"
                           y3="0.0601"
                           yFract="0.00679923"
                           z3="5.65311"
                           zFract="0.68319436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62441"
                           xFract="0.52316867"
                           y3="1.7103"
                           yFract="0.19348963"
                           z3="6.66581"
                           zFract="0.80558203"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14402"
                           xFract="0.35568921"
                           y3="2.86657"
                           yFract="0.32430074"
                           z3="8.15333"
                           zFract="0.98535304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36309"
                           xFract="0.49360502"
                           y3="4.30855"
                           yFract="0.4874348"
                           z3="1.39725"
                           zFract="0.16886162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82772"
                           xFract="0.31990557"
                           y3="2.59799"
                           yFract="0.29391576"
                           z3="2.5461"
                           zFract="0.3077034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13771"
                           xFract="0.46810733"
                           y3="4.48777"
                           yFract="0.50771031"
                           z3="4.20721"
                           zFract="0.50845325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79224"
                           xFract="0.31589164"
                           y3="3.07723"
                           yFract="0.34813313"
                           z3="5.72362"
                           zFract="0.6917157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36205"
                           xFract="0.49348736"
                           y3="4.56283"
                           yFract="0.516202"
                           z3="6.95654"
                           zFract="0.84071757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9135"
                           xFract="0.32961003"
                           y3="6.00778"
                           yFract="0.67967206"
                           z3="0.12931"
                           zFract="0.01562748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37336"
                           xFract="0.49476688"
                           y3="7.57355"
                           yFract="0.85681072"
                           z3="1.24241"
                           zFract="0.15014877"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9478"
                           xFract="0.33349045"
                           y3="5.92994"
                           yFract="0.67086586"
                           z3="2.65724"
                           zFract="0.32113498"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22242"
                           xFract="0.47769074"
                           y3="7.34212"
                           yFract="0.83062858"
                           z3="4.43234"
                           zFract="0.53566085"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6912"
                           xFract="0.30446079"
                           y3="5.84591"
                           yFract="0.66135938"
                           z3="5.58154"
                           zFract="0.67454493"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43775"
                           xFract="0.50205145"
                           y3="7.26809"
                           yFract="0.82225342"
                           z3="6.87231"
                           zFract="0.83053814"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01212"
                           xFract="0.68016305"
                           y3="0.17618"
                           yFract="0.01993159"
                           z3="8.24263"
                           zFract="0.9961452"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19682"
                           xFract="0.81419051"
                           y3="1.47416"
                           yFract="0.16677464"
                           z3="1.61504"
                           zFract="0.19518216"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.67096"
                           xFract="0.64156694"
                           y3="8.83432"
                           yFract="0.99944413"
                           z3="2.89565"
                           zFract="0.34994751"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40464"
                           xFract="0.83770159"
                           y3="1.17711"
                           yFract="0.13316879"
                           z3="4.07327"
                           zFract="0.49226622"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00526"
                           xFract="0.67938696"
                           y3="8.6999"
                           yFract="0.98423692"
                           z3="5.59395"
                           zFract="0.67604471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5079"
                           xFract="0.8493836"
                           y3="1.54034"
                           yFract="0.17426172"
                           z3="6.87291"
                           zFract="0.83061065"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94305"
                           xFract="0.67234902"
                           y3="3.07006"
                           yFract="0.34732197"
                           z3="8.22048"
                           zFract="0.99346831"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29605"
                           xFract="0.82541659"
                           y3="4.49539"
                           yFract="0.50857238"
                           z3="1.58016"
                           zFract="0.19096681"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75029"
                           xFract="0.6505417"
                           y3="3.06758"
                           yFract="0.3470414"
                           z3="2.75137"
                           zFract="0.33251086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32452"
                           xFract="0.82863746"
                           y3="4.57307"
                           yFract="0.51736047"
                           z3="4.04982"
                           zFract="0.48943222"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20964"
                           xFract="0.70250888"
                           y3="2.96812"
                           yFract="0.3357893"
                           z3="5.39241"
                           zFract="0.65168803"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61491"
                           xFract="0.86148986"
                           y3="4.32926"
                           yFract="0.48977776"
                           z3="6.96756"
                           zFract="0.84204937"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02561"
                           xFract="0.6816892"
                           y3="5.74957"
                           yFract="0.65046025"
                           z3="8.23968"
                           zFract="0.99578868"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22932"
                           xFract="0.8178673"
                           y3="7.5328"
                           yFract="0.85220059"
                           z3="1.52648"
                           zFract="0.18447943"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63237"
                           xFract="0.63720118"
                           y3="5.95269"
                           yFract="0.67343961"
                           z3="2.89176"
                           zFract="0.34947739"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3391"
                           xFract="0.83028692"
                           y3="7.32576"
                           yFract="0.82877774"
                           z3="4.25801"
                           zFract="0.51459258"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85184"
                           xFract="0.66203025"
                           y3="5.66519"
                           yFract="0.64091417"
                           z3="5.59771"
                           zFract="0.67649912"/>
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                           id="a54"
                           x3="7.3191"
                           xFract="0.82802429"
                           y3="7.17896"
                           yFract="0.81216997"
                           z3="6.67689"
                           zFract="0.80692108"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s13;s3s5s15;s10s12;s5s17;s6;;s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s12s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s43s48;s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.627">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61383"
                           xFract="0.97449966"
                           y3="8.61304"
                           yFract="0.97441028"
                           z3="8.25303"
                           zFract="0.99740207"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.28814"
                           xFract="0.14572983"
                           y3="1.38407"
                           yFract="0.15658258"
                           z3="1.14662"
                           zFract="0.13857228"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07665"
                           xFract="0.00867157"
                           y3="8.59333"
                           yFract="0.97218045"
                           z3="2.85222"
                           zFract="0.34469887"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5973"
                           xFract="0.18070571"
                           y3="1.35504"
                           yFract="0.15329836"
                           z3="4.21678"
                           zFract="0.50960981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15103"
                           xFract="0.01708632"
                           y3="8.73991"
                           yFract="0.98876334"
                           z3="5.33065"
                           zFract="0.64422416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14295"
                           xFract="0.1293042"
                           y3="1.60441"
                           yFract="0.18151008"
                           z3="7.05744"
                           zFract="0.85291163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51728"
                           xFract="0.96357676"
                           y3="2.83804"
                           yFract="0.32107309"
                           z3="0.31237"
                           zFract="0.0377508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54373"
                           xFract="0.17464523"
                           y3="4.28937"
                           yFract="0.48526493"
                           z3="1.31888"
                           zFract="0.15939039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16557"
                           xFract="0.01873126"
                           y3="2.96589"
                           yFract="0.33553701"
                           z3="2.74521"
                           zFract="0.33176641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59735"
                           xFract="0.18071137"
                           y3="4.19262"
                           yFract="0.47431941"
                           z3="3.96261"
                           zFract="0.47889265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78082"
                           xFract="0.99339156"
                           y3="3.05108"
                           yFract="0.34517473"
                           z3="5.3237"
                           zFract="0.64338423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31981"
                           xFract="0.14931272"
                           y3="4.23978"
                           yFract="0.47965471"
                           z3="7.24455"
                           zFract="0.8755244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03557"
                           xFract="0.0040241"
                           y3="6.15825"
                           yFract="0.69669502"
                           z3="0.20791"
                           zFract="0.02512651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6772"
                           xFract="0.18974496"
                           y3="7.89187"
                           yFract="0.89282289"
                           z3="1.17275"
                           zFract="0.14173016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14189"
                           xFract="0.0160523"
                           y3="6.02544"
                           yFract="0.68166997"
                           z3="2.61371"
                           zFract="0.31587426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72007"
                           xFract="0.19459493"
                           y3="7.39516"
                           yFract="0.8366291"
                           z3="4.0431"
                           zFract="0.48862009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30874"
                           xFract="0.03492837"
                           y3="5.59586"
                           yFract="0.63307073"
                           z3="5.52278"
                           zFract="0.66744362"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33489"
                           xFract="0.15101875"
                           y3="7.32946"
                           yFract="0.82919633"
                           z3="6.90688"
                           zFract="0.83471602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18075"
                           xFract="0.35984455"
                           y3="0.10309"
                           yFract="0.01166278"
                           z3="7.89554"
                           zFract="0.95419839"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5995"
                           xFract="0.52035055"
                           y3="1.63314"
                           yFract="0.18476036"
                           z3="1.29454"
                           zFract="0.15644883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05254"
                           xFract="0.3453399"
                           y3="0.10889"
                           yFract="0.01231894"
                           z3="2.71736"
                           zFract="0.32840066"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41903"
                           xFract="0.49993362"
                           y3="1.58656"
                           yFract="0.17949068"
                           z3="4.0448"
                           zFract="0.48882554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96714"
                           xFract="0.33567843"
                           y3="0.04095"
                           yFract="0.00463275"
                           z3="5.65153"
                           zFract="0.68300342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62285"
                           xFract="0.52299218"
                           y3="1.70766"
                           yFract="0.19319096"
                           z3="6.68025"
                           zFract="0.80732715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14179"
                           xFract="0.35543693"
                           y3="2.86237"
                           yFract="0.32382559"
                           z3="8.14348"
                           zFract="0.98416264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36664"
                           xFract="0.49400664"
                           y3="4.31218"
                           yFract="0.48784547"
                           z3="1.38767"
                           zFract="0.16770385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83102"
                           xFract="0.3202789"
                           y3="2.58922"
                           yFract="0.29292359"
                           z3="2.55371"
                           zFract="0.30862309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13821"
                           xFract="0.4681639"
                           y3="4.48131"
                           yFract="0.50697948"
                           z3="4.20829"
                           zFract="0.50858377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79185"
                           xFract="0.31584752"
                           y3="3.06749"
                           yFract="0.34703122"
                           z3="5.7281"
                           zFract="0.69225712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35735"
                           xFract="0.49295564"
                           y3="4.56773"
                           yFract="0.51675635"
                           z3="6.95893"
                           zFract="0.84100641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91869"
                           xFract="0.33019718"
                           y3="6.0163"
                           yFract="0.68063594"
                           z3="0.12742"
                           zFract="0.01539907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36464"
                           xFract="0.49378037"
                           y3="7.57448"
                           yFract="0.85691593"
                           z3="1.24012"
                           zFract="0.14987202"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94555"
                           xFract="0.33323591"
                           y3="5.92128"
                           yFract="0.66988614"
                           z3="2.65191"
                           zFract="0.32049084"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22207"
                           xFract="0.47765114"
                           y3="7.33961"
                           yFract="0.83034462"
                           z3="4.42402"
                           zFract="0.53465536"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69459"
                           xFract="0.30484431"
                           y3="5.85578"
                           yFract="0.66247599"
                           z3="5.5757"
                           zFract="0.67383915"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43779"
                           xFract="0.50205598"
                           y3="7.26242"
                           yFract="0.82161196"
                           z3="6.86917"
                           zFract="0.83015866"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03492"
                           xFract="0.68274246"
                           y3="0.17528"
                           yFract="0.01982977"
                           z3="8.25169"
                           zFract="0.99724012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18975"
                           xFract="0.81339066"
                           y3="1.47919"
                           yFract="0.1673437"
                           z3="1.61965"
                           zFract="0.19573929"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.68876"
                           xFract="0.64358069"
                           y3="8.83672"
                           yFract="0.99971564"
                           z3="2.90638"
                           zFract="0.35124426"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39893"
                           xFract="0.83705561"
                           y3="1.17859"
                           yFract="0.13333622"
                           z3="4.06931"
                           zFract="0.49178765"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00711"
                           xFract="0.67959626"
                           y3="8.69502"
                           yFract="0.98368484"
                           z3="5.59149"
                           zFract="0.67574741"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4981"
                           xFract="0.84827491"
                           y3="1.53703"
                           yFract="0.17388725"
                           z3="6.87467"
                           zFract="0.83082335"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93977"
                           xFract="0.67197795"
                           y3="3.04724"
                           yFract="0.3447403"
                           z3="8.22252"
                           zFract="0.99371485"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2945"
                           xFract="0.82524124"
                           y3="4.49272"
                           yFract="0.50827032"
                           z3="1.58898"
                           zFract="0.19203274"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73587"
                           xFract="0.64891034"
                           y3="3.06997"
                           yFract="0.34731179"
                           z3="2.76026"
                           zFract="0.33358524"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31894"
                           xFract="0.82800618"
                           y3="4.57101"
                           yFract="0.51712742"
                           z3="4.04748"
                           zFract="0.48914943"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20824"
                           xFract="0.70235049"
                           y3="2.97528"
                           yFract="0.33659932"
                           z3="5.3907"
                           zFract="0.65148137"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.61112"
                           xFract="0.86106109"
                           y3="4.34155"
                           yFract="0.49116815"
                           z3="6.96623"
                           zFract="0.84188864"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03495"
                           xFract="0.68274585"
                           y3="5.74083"
                           yFract="0.64947147"
                           z3="8.2257"
                           zFract="0.99409916"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2308"
                           xFract="0.81803473"
                           y3="7.52516"
                           yFract="0.85133626"
                           z3="1.5206"
                           zFract="0.18376882"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63413"
                           xFract="0.63740029"
                           y3="5.95458"
                           yFract="0.67365343"
                           z3="2.88249"
                           zFract="0.34835709"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33956"
                           xFract="0.83033897"
                           y3="7.32097"
                           yFract="0.82823584"
                           z3="4.25872"
                           zFract="0.51467838"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85908"
                           xFract="0.66284933"
                           y3="5.66919"
                           yFract="0.6413667"
                           z3="5.60025"
                           zFract="0.67680608"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31109"
                           xFract="0.8271181"
                           y3="7.17549"
                           yFract="0.8117774"
                           z3="6.66318"
                           zFract="0.80526419"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s13;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s16s17s18s28s30s34;s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.628">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60085"
                           xFract="0.9730312"
                           y3="8.61914"
                           yFract="0.97510039"
                           z3="8.26684"
                           zFract="0.99907104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.3054"
                           xFract="0.14768249"
                           y3="1.39688"
                           yFract="0.1580318"
                           z3="1.14518"
                           zFract="0.13839825"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06846"
                           xFract="0.00774502"
                           y3="8.58841"
                           yFract="0.97162384"
                           z3="2.84761"
                           zFract="0.34414174"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60047"
                           xFract="0.18106434"
                           y3="1.37153"
                           yFract="0.15516391"
                           z3="4.22584"
                           zFract="0.51070474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14676"
                           xFract="0.01660325"
                           y3="8.75273"
                           yFract="0.99021369"
                           z3="5.3314"
                           zFract="0.6443148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.14918"
                           xFract="0.13000901"
                           y3="1.59076"
                           yFract="0.17996583"
                           z3="7.05509"
                           zFract="0.85262762"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51536"
                           xFract="0.96335955"
                           y3="2.82976"
                           yFract="0.32013636"
                           z3="0.30887"
                           zFract="0.03732781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54709"
                           xFract="0.17502536"
                           y3="4.28424"
                           yFract="0.48468456"
                           z3="1.33213"
                           zFract="0.16099169"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18427"
                           xFract="0.02084683"
                           y3="2.97481"
                           yFract="0.33654615"
                           z3="2.73248"
                           zFract="0.33022795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60781"
                           xFract="0.18189473"
                           y3="4.20679"
                           yFract="0.47592249"
                           z3="3.96901"
                           zFract="0.47966611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77873"
                           xFract="0.99315512"
                           y3="3.05032"
                           yFract="0.34508875"
                           z3="5.33734"
                           zFract="0.64503267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31776"
                           xFract="0.1490808"
                           y3="4.2387"
                           yFract="0.47953253"
                           z3="7.25069"
                           zFract="0.87626644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02567"
                           xFract="0.0029041"
                           y3="6.16433"
                           yFract="0.69738287"
                           z3="0.20129"
                           zFract="0.02432647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6734"
                           xFract="0.18931506"
                           y3="7.90362"
                           yFract="0.89415219"
                           z3="1.16567"
                           zFract="0.14087452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13719"
                           xFract="0.01552058"
                           y3="6.02896"
                           yFract="0.68206819"
                           z3="2.61301"
                           zFract="0.31578966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71267"
                           xFract="0.19375775"
                           y3="7.38925"
                           yFract="0.83596049"
                           z3="4.03025"
                           zFract="0.48706713"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29756"
                           xFract="0.03366355"
                           y3="5.59491"
                           yFract="0.63296325"
                           z3="5.52723"
                           zFract="0.66798141"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35063"
                           xFract="0.15279945"
                           y3="7.33063"
                           yFract="0.8293287"
                           z3="6.91486"
                           zFract="0.83568043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17445"
                           xFract="0.35913182"
                           y3="0.09135"
                           yFract="0.01033461"
                           z3="7.88062"
                           zFract="0.95239526"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59883"
                           xFract="0.52027475"
                           y3="1.6372"
                           yFract="0.18521968"
                           z3="1.29224"
                           zFract="0.15617087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04134"
                           xFract="0.34407282"
                           y3="0.12133"
                           yFract="0.0137263"
                           z3="2.73438"
                           zFract="0.33045757"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42281"
                           xFract="0.50036126"
                           y3="1.59499"
                           yFract="0.18044438"
                           z3="4.04851"
                           zFract="0.48927391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97513"
                           xFract="0.33658235"
                           y3="0.02263"
                           yFract="0.00256018"
                           z3="5.64908"
                           zFract="0.68270733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62156"
                           xFract="0.52284624"
                           y3="1.70415"
                           yFract="0.19279387"
                           z3="6.69428"
                           zFract="0.80902271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13837"
                           xFract="0.35505002"
                           y3="2.85783"
                           yFract="0.32331197"
                           z3="8.13446"
                           zFract="0.98307254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36962"
                           xFract="0.49434377"
                           y3="4.31688"
                           yFract="0.48837719"
                           z3="1.37771"
                           zFract="0.16650016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83442"
                           xFract="0.32066355"
                           y3="2.58183"
                           yFract="0.29208754"
                           z3="2.56138"
                           zFract="0.30955003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13944"
                           xFract="0.46830305"
                           y3="4.47391"
                           yFract="0.5061423"
                           z3="4.20919"
                           zFract="0.50869254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79158"
                           xFract="0.31581698"
                           y3="3.0570"
                           yFract="0.34584447"
                           z3="5.73186"
                           zFract="0.69271153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35218"
                           xFract="0.49237075"
                           y3="4.57188"
                           yFract="0.51722584"
                           z3="6.96125"
                           zFract="0.84128679"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92337"
                           xFract="0.33072664"
                           y3="6.02417"
                           yFract="0.68152629"
                           z3="0.12496"
                           zFract="0.01510177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35695"
                           xFract="0.49291039"
                           y3="7.5747"
                           yFract="0.85694082"
                           z3="1.23799"
                           zFract="0.1496146"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94336"
                           xFract="0.33298815"
                           y3="5.91296"
                           yFract="0.66894488"
                           z3="2.64619"
                           zFract="0.31979956"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22268"
                           xFract="0.47772016"
                           y3="7.33671"
                           yFract="0.83001654"
                           z3="4.41444"
                           zFract="0.53349758"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69858"
                           xFract="0.3052957"
                           y3="5.8648"
                           yFract="0.66349644"
                           z3="5.57068"
                           zFract="0.67323247"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43855"
                           xFract="0.50214196"
                           y3="7.25619"
                           yFract="0.82090715"
                           z3="6.86649"
                           zFract="0.82983478"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05687"
                           xFract="0.6852257"
                           y3="0.17344"
                           yFract="0.01962161"
                           z3="8.25975"
                           zFract="0.9982142"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18316"
                           xFract="0.81264512"
                           y3="1.48351"
                           yFract="0.16783243"
                           z3="1.62451"
                           zFract="0.19632664"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.70639"
                           xFract="0.64557521"
                           y3="8.83796"
                           yFract="0.99985593"
                           z3="2.9168"
                           zFract="0.35250355"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39335"
                           xFract="0.83642433"
                           y3="1.18162"
                           yFract="0.13367901"
                           z3="4.06578"
                           zFract="0.49136104"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00735"
                           xFract="0.67962341"
                           y3="8.69205"
                           yFract="0.98334884"
                           z3="5.5889"
                           zFract="0.6754344"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48803"
                           xFract="0.84713567"
                           y3="1.53324"
                           yFract="0.17345848"
                           z3="6.87561"
                           zFract="0.83093695"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9371"
                           xFract="0.67167589"
                           y3="3.02489"
                           yFract="0.3422118"
                           z3="8.22445"
                           zFract="0.99394809"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29333"
                           xFract="0.82510887"
                           y3="4.4905"
                           yFract="0.50801916"
                           z3="1.5974"
                           zFract="0.19305032"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72278"
                           xFract="0.64742944"
                           y3="3.07256"
                           yFract="0.3476048"
                           z3="2.77057"
                           zFract="0.33483124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31438"
                           xFract="0.8274903"
                           y3="4.56936"
                           yFract="0.51694075"
                           z3="4.04465"
                           zFract="0.48880742"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20586"
                           xFract="0.70208124"
                           y3="2.98263"
                           yFract="0.33743084"
                           z3="5.38883"
                           zFract="0.65125538"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60693"
                           xFract="0.86058706"
                           y3="4.35465"
                           yFract="0.49265018"
                           z3="6.96486"
                           zFract="0.84172307"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04383"
                           xFract="0.68375046"
                           y3="5.73308"
                           yFract="0.6485947"
                           z3="8.21252"
                           zFract="0.99250632"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23128"
                           xFract="0.81808903"
                           y3="7.51631"
                           yFract="0.85033504"
                           z3="1.5151"
                           zFract="0.18310413"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6360"
                           xFract="0.63761185"
                           y3="5.95684"
                           yFract="0.67390911"
                           z3="2.87276"
                           zFract="0.34718119"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3402"
                           xFract="0.83041137"
                           y3="7.3149"
                           yFract="0.82754913"
                           z3="4.25798"
                           zFract="0.51458895"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86637"
                           xFract="0.66367406"
                           y3="5.67344"
                           yFract="0.64184751"
                           z3="5.6018"
                           zFract="0.67699341"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30477"
                           xFract="0.8264031"
                           y3="7.17168"
                           yFract="0.81134637"
                           z3="6.65124"
                           zFract="0.8038212"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;s8;s3s13;s3s8s13;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s16s17s18s28s30s34;s30s34s35;s24;s7s20;s32s34;s11s38;s34s36;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s1s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.629">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58761"
                           xFract="0.97153333"
                           y3="8.6266"
                           yFract="0.97594435"
                           z3="0.00531"
                           zFract="0.00064173"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.32328"
                           xFract="0.14970529"
                           y3="1.40942"
                           yFract="0.15945048"
                           z3="1.14465"
                           zFract="0.1383342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06032"
                           xFract="0.00682412"
                           y3="8.58473"
                           yFract="0.97120751"
                           z3="2.84225"
                           zFract="0.34349397"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60307"
                           xFract="0.18135849"
                           y3="1.38897"
                           yFract="0.15713693"
                           z3="4.23472"
                           zFract="0.51177791"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14198"
                           xFract="0.01606248"
                           y3="8.76535"
                           yFract="0.99164141"
                           z3="5.3338"
                           zFract="0.64460485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.15612"
                           xFract="0.13079415"
                           y3="1.57672"
                           yFract="0.17837746"
                           z3="7.05152"
                           zFract="0.85219618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51397"
                           xFract="0.9632023"
                           y3="2.82273"
                           yFract="0.31934104"
                           z3="0.30486"
                           zFract="0.0368432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55066"
                           xFract="0.17542924"
                           y3="4.27972"
                           yFract="0.4841732"
                           z3="1.34544"
                           zFract="0.16260024"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20094"
                           xFract="0.02273274"
                           y3="2.98227"
                           yFract="0.33739011"
                           z3="2.72007"
                           zFract="0.32872817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61894"
                           xFract="0.18315389"
                           y3="4.22233"
                           yFract="0.47768056"
                           z3="3.97563"
                           zFract="0.48046615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77719"
                           xFract="0.9929809"
                           y3="3.04869"
                           yFract="0.34490434"
                           z3="5.35072"
                           zFract="0.64664968"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31564"
                           xFract="0.14884096"
                           y3="4.23812"
                           yFract="0.47946691"
                           z3="7.25632"
                           zFract="0.87694684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01539"
                           xFract="0.0017411"
                           y3="6.16903"
                           yFract="0.69791459"
                           z3="0.1945"
                           zFract="0.02350588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66977"
                           xFract="0.18890439"
                           y3="7.9130"
                           yFract="0.89521337"
                           z3="1.15893"
                           zFract="0.14005998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1328"
                           xFract="0.01502393"
                           y3="6.03222"
                           yFract="0.682437"
                           z3="2.61318"
                           zFract="0.31581021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70479"
                           xFract="0.19286627"
                           y3="7.38329"
                           yFract="0.83528623"
                           z3="4.01802"
                           zFract="0.4855891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28535"
                           xFract="0.03228221"
                           y3="5.59498"
                           yFract="0.63297117"
                           z3="5.53083"
                           zFract="0.66841648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36696"
                           xFract="0.15464689"
                           y3="7.33251"
                           yFract="0.82954138"
                           z3="6.92261"
                           zFract="0.83661704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16768"
                           xFract="0.35836591"
                           y3="0.08107"
                           yFract="0.00917161"
                           z3="7.86783"
                           zFract="0.95084955"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59768"
                           xFract="0.52014465"
                           y3="1.63936"
                           yFract="0.18546405"
                           z3="1.28999"
                           zFract="0.15589895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03074"
                           xFract="0.34287362"
                           y3="0.1337"
                           yFract="0.01512575"
                           z3="2.7514"
                           zFract="0.33251449"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42633"
                           xFract="0.50075948"
                           y3="1.60354"
                           yFract="0.18141166"
                           z3="4.05441"
                           zFract="0.48998694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98258"
                           xFract="0.33742519"
                           y3="0.00523"
                           yFract="0.00059168"
                           z3="5.64556"
                           zFract="0.68228193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6206"
                           xFract="0.52273763"
                           y3="1.69969"
                           yFract="0.1922893"
                           z3="6.70777"
                           zFract="0.81065301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13376"
                           xFract="0.35452848"
                           y3="2.85298"
                           yFract="0.32276328"
                           z3="8.12638"
                           zFract="0.98209605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37204"
                           xFract="0.49461755"
                           y3="4.32259"
                           yFract="0.48902317"
                           z3="1.36735"
                           zFract="0.16524812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83797"
                           xFract="0.32106517"
                           y3="2.57598"
                           yFract="0.29142572"
                           z3="2.5691"
                           zFract="0.31048302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14141"
                           xFract="0.46852592"
                           y3="4.46562"
                           yFract="0.50520444"
                           z3="4.20993"
                           zFract="0.50878197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79142"
                           xFract="0.31579888"
                           y3="3.04583"
                           yFract="0.34458078"
                           z3="5.73488"
                           zFract="0.6930765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34658"
                           xFract="0.49173721"
                           y3="4.57526"
                           yFract="0.51760823"
                           z3="6.96348"
                           zFract="0.84155629"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92747"
                           xFract="0.33119048"
                           y3="6.0313"
                           yFract="0.68233292"
                           z3="0.12197"
                           zFract="0.01474042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35033"
                           xFract="0.49216145"
                           y3="7.5744"
                           yFract="0.85690688"
                           z3="1.23617"
                           zFract="0.14939465"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94127"
                           xFract="0.3327517"
                           y3="5.9050"
                           yFract="0.66804435"
                           z3="2.64009"
                           zFract="0.31906236"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22429"
                           xFract="0.4779023"
                           y3="7.3334"
                           yFract="0.82964207"
                           z3="4.40354"
                           zFract="0.53218029"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70311"
                           xFract="0.30580819"
                           y3="5.87293"
                           yFract="0.66441621"
                           z3="5.56647"
                           zFract="0.67272368"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44011"
                           xFract="0.50231844"
                           y3="7.24939"
                           yFract="0.82013785"
                           z3="6.86423"
                           zFract="0.82956165"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07778"
                           xFract="0.68759129"
                           y3="0.17064"
                           yFract="0.01930484"
                           z3="8.26683"
                           zFract="0.99906983"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17712"
                           xFract="0.81196181"
                           y3="1.48724"
                           yFract="0.16825441"
                           z3="1.62968"
                           zFract="0.19695145"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.72364"
                           xFract="0.64752673"
                           y3="8.8380"
                           yFract="0.99986045"
                           z3="2.92681"
                           zFract="0.35371328"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38798"
                           xFract="0.83581682"
                           y3="1.18629"
                           yFract="0.13420734"
                           z3="4.06276"
                           zFract="0.49099606"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00594"
                           xFract="0.67946389"
                           y3="8.6910"
                           yFract="0.98323005"
                           z3="5.58615"
                           zFract="0.67510206"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47776"
                           xFract="0.84597381"
                           y3="1.52899"
                           yFract="0.17297767"
                           z3="6.87565"
                           zFract="0.83094179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93515"
                           xFract="0.67145528"
                           y3="3.0032"
                           yFract="0.33975797"
                           z3="8.22622"
                           zFract="0.994162"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29252"
                           xFract="0.82501724"
                           y3="4.48867"
                           yFract="0.50781213"
                           z3="1.60533"
                           zFract="0.19400868"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71102"
                           xFract="0.64609901"
                           y3="3.07541"
                           yFract="0.34792723"
                           z3="2.78219"
                           zFract="0.33623555"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31091"
                           xFract="0.82709773"
                           y3="4.56809"
                           yFract="0.51679707"
                           z3="4.04135"
                           zFract="0.4884086"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.20245"
                           xFract="0.70169546"
                           y3="2.99012"
                           yFract="0.3382782"
                           z3="5.38689"
                           zFract="0.65102092"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.60233"
                           xFract="0.86006666"
                           y3="4.36837"
                           yFract="0.49420235"
                           z3="6.96353"
                           zFract="0.84156234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05221"
                           xFract="0.68469851"
                           y3="5.72633"
                           yFract="0.64783106"
                           z3="8.20024"
                           zFract="0.99102224"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23068"
                           xFract="0.81802116"
                           y3="7.50616"
                           yFract="0.84918675"
                           z3="1.51008"
                           zFract="0.18249745"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63793"
                           xFract="0.63783019"
                           y3="5.95944"
                           yFract="0.67420326"
                           z3="2.86261"
                           zFract="0.34595453"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34107"
                           xFract="0.83050979"
                           y3="7.3076"
                           yFract="0.82672327"
                           z3="4.25575"
                           zFract="0.51431945"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87354"
                           xFract="0.66448522"
                           y3="5.67782"
                           yFract="0.64234303"
                           z3="5.60229"
                           zFract="0.67705262"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30027"
                           xFract="0.82589401"
                           y3="7.16763"
                           yFract="0.81088818"
                           z3="6.64122"
                           zFract="0.80261026"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;;s3s13;s3s8s13;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s4s19s22;s19s22s23;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s33;s10s16s17s18s28s30s34;s30s34s35;s24;s7s20;s32s34;s11s38;s34s36s39;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s1s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.630">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57427"
                           xFract="0.97002415"
                           y3="8.63542"
                           yFract="0.97694217"
                           z3="0.01742"
                           zFract="0.00210526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.34175"
                           xFract="0.15179484"
                           y3="1.42165"
                           yFract="0.16083408"
                           z3="1.14496"
                           zFract="0.13837166"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05223"
                           xFract="0.00590888"
                           y3="8.58236"
                           yFract="0.97093939"
                           z3="2.83619"
                           zFract="0.3427616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60501"
                           xFract="0.18157796"
                           y3="1.40725"
                           yFract="0.15920498"
                           z3="4.24354"
                           zFract="0.51284384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13675"
                           xFract="0.0154708"
                           y3="8.77768"
                           yFract="0.99303633"
                           z3="5.33779"
                           zFract="0.64508705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.16369"
                           xFract="0.13165056"
                           y3="1.56226"
                           yFract="0.17674157"
                           z3="7.04676"
                           zFract="0.85162092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.5131"
                           xFract="0.96310387"
                           y3="2.81695"
                           yFract="0.31868713"
                           z3="0.30028"
                           zFract="0.03628969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55454"
                           xFract="0.17586819"
                           y3="4.27593"
                           yFract="0.48374443"
                           z3="1.35859"
                           zFract="0.16418945"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21552"
                           xFract="0.0243822"
                           y3="2.98825"
                           yFract="0.33806664"
                           z3="2.7082"
                           zFract="0.32729365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63059"
                           xFract="0.18447188"
                           y3="4.23913"
                           yFract="0.47958118"
                           z3="3.98249"
                           zFract="0.4812952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77621"
                           xFract="0.99287003"
                           y3="3.04624"
                           yFract="0.34462717"
                           z3="5.36378"
                           zFract="0.64822801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31344"
                           xFract="0.14859207"
                           y3="4.23806"
                           yFract="0.47946013"
                           z3="7.26146"
                           zFract="0.87756802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00478"
                           xFract="0.00054077"
                           y3="6.17236"
                           yFract="0.69829132"
                           z3="0.18753"
                           zFract="0.02266353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66638"
                           xFract="0.18852087"
                           y3="7.92006"
                           yFract="0.89601208"
                           z3="1.15259"
                           zFract="0.13929377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12872"
                           xFract="0.01456235"
                           y3="6.03518"
                           yFract="0.68277187"
                           z3="2.61415"
                           zFract="0.31592744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6964"
                           xFract="0.19191709"
                           y3="7.37729"
                           yFract="0.83460744"
                           z3="4.00646"
                           zFract="0.48419205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27226"
                           xFract="0.03080131"
                           y3="5.59611"
                           yFract="0.63309901"
                           z3="5.53358"
                           zFract="0.66874883"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38369"
                           xFract="0.15653959"
                           y3="7.33512"
                           yFract="0.82983666"
                           z3="6.93009"
                           zFract="0.83752102"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16049"
                           xFract="0.3575525"
                           y3="0.07227"
                           yFract="0.00817605"
                           z3="7.85729"
                           zFract="0.94957576"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5960"
                           xFract="0.51995459"
                           y3="1.63952"
                           yFract="0.18548215"
                           z3="1.28786"
                           zFract="0.15564153"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02078"
                           xFract="0.34174683"
                           y3="0.14584"
                           yFract="0.01649917"
                           z3="2.76833"
                           zFract="0.33456053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42959"
                           xFract="0.50112829"
                           y3="1.61207"
                           yFract="0.18237667"
                           z3="4.06253"
                           zFract="0.49096826"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98944"
                           xFract="0.33820127"
                           y3="8.82802"
                           yFract="0.99873139"
                           z3="5.64077"
                           zFract="0.68170304"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62003"
                           xFract="0.52267315"
                           y3="1.69423"
                           yFract="0.1916716"
                           z3="6.72062"
                           zFract="0.81220597"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12797"
                           xFract="0.35387344"
                           y3="2.84789"
                           yFract="0.32218744"
                           z3="8.11936"
                           zFract="0.98124767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37393"
                           xFract="0.49483137"
                           y3="4.32922"
                           yFract="0.48977324"
                           z3="1.35654"
                           zFract="0.1639417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84174"
                           xFract="0.32149168"
                           y3="2.57181"
                           yFract="0.29095396"
                           z3="2.57687"
                           zFract="0.31142204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14412"
                           xFract="0.46883251"
                           y3="4.45654"
                           yFract="0.5041772"
                           z3="4.21056"
                           zFract="0.50885811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79139"
                           xFract="0.31579548"
                           y3="3.03407"
                           yFract="0.34325035"
                           z3="5.73715"
                           zFract="0.69335084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34059"
                           xFract="0.49105955"
                           y3="4.57786"
                           yFract="0.51790237"
                           z3="6.96556"
                           zFract="0.84180767"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93091"
                           xFract="0.33157966"
                           y3="6.03763"
                           yFract="0.68304904"
                           z3="0.11852"
                           zFract="0.01432348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34478"
                           xFract="0.49153357"
                           y3="7.57372"
                           yFract="0.85682995"
                           z3="1.23476"
                           zFract="0.14922425"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93935"
                           xFract="0.33253449"
                           y3="5.89745"
                           yFract="0.6671902"
                           z3="2.63365"
                           zFract="0.31828407"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.22694"
                           xFract="0.4782021"
                           y3="7.32964"
                           yFract="0.8292167"
                           z3="4.39127"
                           zFract="0.53069742"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70809"
                           xFract="0.30637159"
                           y3="5.88018"
                           yFract="0.66523641"
                           z3="5.56306"
                           zFract="0.67231157"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44252"
                           xFract="0.50259109"
                           y3="7.24204"
                           yFract="0.81930633"
                           z3="6.86236"
                           zFract="0.82933565"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09749"
                           xFract="0.68982113"
                           y3="0.16685"
                           yFract="0.01887607"
                           z3="8.27293"
                           zFract="0.99980704"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17166"
                           xFract="0.81134411"
                           y3="1.49048"
                           yFract="0.16862096"
                           z3="1.63522"
                           zFract="0.19762097"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.74032"
                           xFract="0.64941378"
                           y3="8.83678"
                           yFract="0.99972243"
                           z3="2.93633"
                           zFract="0.3548638"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38295"
                           xFract="0.83524776"
                           y3="1.19268"
                           yFract="0.13493025"
                           z3="4.06034"
                           zFract="0.4907036"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00287"
                           xFract="0.67911658"
                           y3="8.69187"
                           yFract="0.98332848"
                           z3="5.58323"
                           zFract="0.67474917"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46737"
                           xFract="0.84479836"
                           y3="1.52434"
                           yFract="0.1724516"
                           z3="6.8747"
                           zFract="0.83082698"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93403"
                           xFract="0.67132857"
                           y3="2.98237"
                           yFract="0.33740143"
                           z3="8.2278"
                           zFract="0.99435295"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29203"
                           xFract="0.8249618"
                           y3="4.48713"
                           yFract="0.50763791"
                           z3="1.61266"
                           zFract="0.19489453"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70062"
                           xFract="0.64492244"
                           y3="3.07857"
                           yFract="0.34828472"
                           z3="2.79496"
                           zFract="0.33777884"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30857"
                           xFract="0.82683301"
                           y3="4.5672"
                           yFract="0.51669639"
                           z3="4.03762"
                           zFract="0.48795782"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.1980"
                           xFract="0.70119202"
                           y3="2.9977"
                           yFract="0.33913574"
                           z3="5.38496"
                           zFract="0.65078768"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59736"
                           xFract="0.85950439"
                           y3="4.38255"
                           yFract="0.49580657"
                           z3="6.96231"
                           zFract="0.8414149"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06006"
                           xFract="0.6855866"
                           y3="5.72058"
                           yFract="0.64718055"
                           z3="8.18893"
                           zFract="0.9896554"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22892"
                           xFract="0.81782204"
                           y3="7.49465"
                           yFract="0.8478846"
                           z3="1.5056"
                           zFract="0.18195603"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6399"
                           xFract="0.63805306"
                           y3="5.96236"
                           yFract="0.6745336"
                           z3="2.85205"
                           zFract="0.34467833"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34219"
                           xFract="0.8306365"
                           y3="7.29911"
                           yFract="0.82576278"
                           z3="4.25206"
                           zFract="0.5138735"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88042"
                           xFract="0.66526357"
                           y3="5.6822"
                           yFract="0.64283854"
                           z3="5.60165"
                           zFract="0.67697528"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29771"
                           xFract="0.82560439"
                           y3="7.16344"
                           yFract="0.81041416"
                           z3="6.63321"
                           zFract="0.80164223"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;s6;;s3s13;s3s8s13;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s24;s7s20;s32s34;s11s38;s34s36s39;s11s37;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s1s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.631">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56098"
                           xFract="0.96852063"
                           y3="8.6456"
                           yFract="0.97809386"
                           z3="0.02862"
                           zFract="0.00345881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.36077"
                           xFract="0.15394661"
                           y3="1.43353"
                           yFract="0.16217809"
                           z3="1.1460"
                           zFract="0.13849735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04417"
                           xFract="0.00499704"
                           y3="8.58137"
                           yFract="0.97082739"
                           z3="2.82947"
                           zFract="0.34194947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60623"
                           xFract="0.18171598"
                           y3="1.42629"
                           yFract="0.16135901"
                           z3="4.25239"
                           zFract="0.51391338"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13109"
                           xFract="0.01483047"
                           y3="8.78966"
                           yFract="0.99439165"
                           z3="5.34326"
                           zFract="0.64574811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.17182"
                           xFract="0.13257032"
                           y3="1.54737"
                           yFract="0.17505703"
                           z3="7.04086"
                           zFract="0.85090789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51272"
                           xFract="0.96306088"
                           y3="2.81239"
                           yFract="0.31817125"
                           z3="0.2951"
                           zFract="0.03566367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55881"
                           xFract="0.17635126"
                           y3="4.27297"
                           yFract="0.48340956"
                           z3="1.37133"
                           zFract="0.16572912"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2280"
                           xFract="0.02579409"
                           y3="2.99274"
                           yFract="0.33857461"
                           z3="2.6971"
                           zFract="0.32595218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6426"
                           xFract="0.18583059"
                           y3="4.25705"
                           yFract="0.4816085"
                           z3="3.98961"
                           zFract="0.48215568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77582"
                           xFract="0.9928259"
                           y3="3.04302"
                           yFract="0.34426288"
                           z3="5.37648"
                           zFract="0.64976285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31117"
                           xFract="0.14833526"
                           y3="4.23856"
                           yFract="0.47951669"
                           z3="7.26611"
                           zFract="0.87812999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83314"
                           xFract="0.99931063"
                           y3="6.17433"
                           yFract="0.69851419"
                           z3="0.18038"
                           zFract="0.02179943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66322"
                           xFract="0.18816337"
                           y3="7.92485"
                           yFract="0.89655398"
                           z3="1.14674"
                           zFract="0.13858678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12495"
                           xFract="0.01413584"
                           y3="6.03779"
                           yFract="0.68306715"
                           z3="2.61587"
                           zFract="0.3161353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68751"
                           xFract="0.19091135"
                           y3="7.37127"
                           yFract="0.83392638"
                           z3="3.99562"
                           zFract="0.482882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25844"
                           xFract="0.02923783"
                           y3="5.59836"
                           yFract="0.63335356"
                           z3="5.5355"
                           zFract="0.66898086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40064"
                           xFract="0.15845718"
                           y3="7.33847"
                           yFract="0.83021565"
                           z3="6.93725"
                           zFract="0.83838632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15295"
                           xFract="0.35669948"
                           y3="0.06495"
                           yFract="0.00734792"
                           z3="7.84907"
                           zFract="0.94858235"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59376"
                           xFract="0.51970117"
                           y3="1.63761"
                           yFract="0.18526606"
                           z3="1.28591"
                           zFract="0.15540587"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01148"
                           xFract="0.3406947"
                           y3="0.15764"
                           yFract="0.01783413"
                           z3="2.78511"
                           zFract="0.33658844"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43261"
                           xFract="0.50146995"
                           y3="1.62045"
                           yFract="0.18332472"
                           z3="4.07292"
                           zFract="0.49222393"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99567"
                           xFract="0.33890608"
                           y3="8.8126"
                           yFract="0.9969869"
                           z3="5.63459"
                           zFract="0.68095617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61986"
                           xFract="0.52265392"
                           y3="1.68767"
                           yFract="0.19092945"
                           z3="6.73273"
                           zFract="0.8136695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12101"
                           xFract="0.35308605"
                           y3="2.84259"
                           yFract="0.32158784"
                           z3="8.11349"
                           zFract="0.98053826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37535"
                           xFract="0.49499201"
                           y3="4.33669"
                           yFract="0.49061833"
                           z3="1.34529"
                           zFract="0.16258211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84579"
                           xFract="0.32194986"
                           y3="2.56946"
                           yFract="0.2906881"
                           z3="2.5847"
                           zFract="0.31236832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14756"
                           xFract="0.46922168"
                           y3="4.44672"
                           yFract="0.50306624"
                           z3="4.21111"
                           zFract="0.50892458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7915"
                           xFract="0.31580793"
                           y3="3.02178"
                           yFract="0.34185996"
                           z3="5.73867"
                           zFract="0.69353453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33425"
                           xFract="0.49034229"
                           y3="4.57966"
                           yFract="0.51810601"
                           z3="6.96745"
                           zFract="0.84203608"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93365"
                           xFract="0.33188964"
                           y3="6.04311"
                           yFract="0.68366901"
                           z3="0.11461"
                           zFract="0.01385094"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34031"
                           xFract="0.49102787"
                           y3="7.5728"
                           yFract="0.85672587"
                           z3="1.23386"
                           zFract="0.14911548"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93762"
                           xFract="0.33233877"
                           y3="5.89034"
                           yFract="0.66638584"
                           z3="2.62687"
                           zFract="0.31746468"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23065"
                           xFract="0.47862182"
                           y3="7.3254"
                           yFract="0.82873702"
                           z3="4.3776"
                           zFract="0.52904537"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71348"
                           xFract="0.30698137"
                           y3="5.88655"
                           yFract="0.66595707"
                           z3="5.56042"
                           zFract="0.67199252"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44585"
                           xFract="0.50296782"
                           y3="7.23414"
                           yFract="0.81841259"
                           z3="6.86088"
                           zFract="0.82915679"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11583"
                           xFract="0.69189597"
                           y3="0.16205"
                           yFract="0.01833304"
                           z3="0.00354"
                           zFract="0.00042782"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16682"
                           xFract="0.81079655"
                           y3="1.49335"
                           yFract="0.16894564"
                           z3="1.64115"
                           zFract="0.19833763"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75626"
                           xFract="0.6512171"
                           y3="8.83428"
                           yFract="0.9994396"
                           z3="2.94531"
                           zFract="0.35594906"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37834"
                           xFract="0.83472622"
                           y3="1.20086"
                           yFract="0.13585567"
                           z3="4.0586"
                           zFract="0.49049331"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99815"
                           xFract="0.67858259"
                           y3="8.69463"
                           yFract="0.98364072"
                           z3="5.58011"
                           zFract="0.67437211"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45691"
                           xFract="0.843615"
                           y3="1.51933"
                           yFract="0.17188481"
                           z3="6.87271"
                           zFract="0.83058648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93383"
                           xFract="0.67130595"
                           y3="2.96256"
                           yFract="0.33516028"
                           z3="8.22918"
                           zFract="0.99451973"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29183"
                           xFract="0.82493918"
                           y3="4.48584"
                           yFract="0.50749197"
                           z3="1.61932"
                           zFract="0.19569941"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.69156"
                           xFract="0.64389746"
                           y3="3.0821"
                           yFract="0.34868408"
                           z3="2.80872"
                           zFract="0.33944177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3074"
                           xFract="0.82670064"
                           y3="4.56666"
                           yFract="0.51663529"
                           z3="4.03347"
                           zFract="0.48745628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.19249"
                           xFract="0.70056866"
                           y3="3.00536"
                           yFract="0.34000233"
                           z3="5.38314"
                           zFract="0.65056773"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.59206"
                           xFract="0.85890479"
                           y3="4.39701"
                           yFract="0.49744245"
                           z3="6.96122"
                           zFract="0.84128317"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06731"
                           xFract="0.6864068"
                           y3="5.71585"
                           yFract="0.64664544"
                           z3="8.17871"
                           zFract="0.98842028"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22597"
                           xFract="0.8174883"
                           y3="7.48173"
                           yFract="0.84642294"
                           z3="1.50174"
                           zFract="0.18148954"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64186"
                           xFract="0.6382748"
                           y3="5.96555"
                           yFract="0.67489449"
                           z3="2.84108"
                           zFract="0.34335257"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34359"
                           xFract="0.83079489"
                           y3="7.2895"
                           yFract="0.82467558"
                           z3="4.24692"
                           zFract="0.51325232"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88686"
                           xFract="0.66599214"
                           y3="5.68644"
                           yFract="0.64331822"
                           z3="5.59983"
                           zFract="0.67675533"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29717"
                           xFract="0.8255433"
                           y3="7.15926"
                           yFract="0.80994127"
                           z3="6.62726"
                           zFract="0.80092315"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;;s1;s3;s3s8;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s1s13s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.632">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54793"
                           xFract="0.96704426"
                           y3="8.65713"
                           yFract="0.97939827"
                           z3="0.0389"
                           zFract="0.00470118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.38029"
                           xFract="0.15615494"
                           y3="1.44501"
                           yFract="0.16347684"
                           z3="1.14765"
                           zFract="0.13869676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03614"
                           xFract="0.00408859"
                           y3="8.5818"
                           yFract="0.97087604"
                           z3="2.82213"
                           zFract="0.34106241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60666"
                           xFract="0.18176463"
                           y3="1.44599"
                           yFract="0.16358771"
                           z3="4.26136"
                           zFract="0.51499743"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12503"
                           xFract="0.01414489"
                           y3="8.80123"
                           yFract="0.99570059"
                           z3="5.35012"
                           zFract="0.64657716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.18042"
                           xFract="0.13354325"
                           y3="1.53204"
                           yFract="0.17332272"
                           z3="7.03388"
                           zFract="0.85006433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51284"
                           xFract="0.96307446"
                           y3="2.80901"
                           yFract="0.31778887"
                           z3="0.28928"
                           zFract="0.03496031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56358"
                           xFract="0.1768909"
                           y3="4.27096"
                           yFract="0.48318217"
                           z3="1.38348"
                           zFract="0.16719748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23834"
                           xFract="0.02696388"
                           y3="2.99572"
                           yFract="0.33891174"
                           z3="2.6870"
                           zFract="0.32473157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65479"
                           xFract="0.18720967"
                           y3="4.27595"
                           yFract="0.4837467"
                           z3="3.99699"
                           zFract="0.48304757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7760"
                           xFract="0.99284627"
                           y3="3.0391"
                           yFract="0.3438194"
                           z3="5.3888"
                           zFract="0.65125175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30884"
                           xFract="0.14807166"
                           y3="4.23961"
                           yFract="0.47963548"
                           z3="7.27027"
                           zFract="0.87863273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82204"
                           xFract="0.99805487"
                           y3="6.17498"
                           yFract="0.69858772"
                           z3="0.17304"
                           zFract="0.02091237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.66031"
                           xFract="0.18783416"
                           y3="7.92745"
                           yFract="0.89684813"
                           z3="1.14147"
                           zFract="0.13794988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12149"
                           xFract="0.0137444"
                           y3="6.0400"
                           yFract="0.68331717"
                           z3="2.61827"
                           zFract="0.31642535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67811"
                           xFract="0.18984791"
                           y3="7.36523"
                           yFract="0.83324306"
                           z3="3.98554"
                           zFract="0.4816638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24403"
                           xFract="0.0276076"
                           y3="5.60177"
                           yFract="0.63373934"
                           z3="5.53661"
                           zFract="0.66911501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41763"
                           xFract="0.16037929"
                           y3="7.34255"
                           yFract="0.83067723"
                           z3="6.94408"
                           zFract="0.83921175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14513"
                           xFract="0.35581479"
                           y3="0.05913"
                           yFract="0.00668949"
                           z3="7.8432"
                           zFract="0.94787295"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59093"
                           xFract="0.51938101"
                           y3="1.63357"
                           yFract="0.18480901"
                           z3="1.28422"
                           zFract="0.15520163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00284"
                           xFract="0.33971724"
                           y3="0.16896"
                           yFract="0.01911478"
                           z3="2.80165"
                           zFract="0.33858734"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43541"
                           xFract="0.50178672"
                           y3="1.62854"
                           yFract="0.18423996"
                           z3="4.08561"
                           zFract="0.49375755"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00124"
                           xFract="0.33953623"
                           y3="8.79822"
                           yFract="0.99536006"
                           z3="5.62689"
                           zFract="0.6800256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62013"
                           xFract="0.52268446"
                           y3="1.67997"
                           yFract="0.19005833"
                           z3="6.74404"
                           zFract="0.81503635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11292"
                           xFract="0.35217081"
                           y3="2.83712"
                           yFract="0.32096901"
                           z3="8.10885"
                           zFract="0.9799775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37637"
                           xFract="0.49510741"
                           y3="4.34491"
                           yFract="0.49154828"
                           z3="1.33356"
                           zFract="0.16116451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85022"
                           xFract="0.32245104"
                           y3="2.56908"
                           yFract="0.29064511"
                           z3="2.59261"
                           zFract="0.31332427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15172"
                           xFract="0.46969231"
                           y3="4.43626"
                           yFract="0.50188288"
                           z3="4.21163"
                           zFract="0.50898742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79176"
                           xFract="0.31583734"
                           y3="3.00904"
                           yFract="0.34041866"
                           z3="5.73944"
                           zFract="0.69362759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32762"
                           xFract="0.48959223"
                           y3="4.58066"
                           yFract="0.51821914"
                           z3="6.9691"
                           zFract="0.84223549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93564"
                           xFract="0.33211477"
                           y3="6.04768"
                           yFract="0.68418602"
                           z3="0.1103"
                           zFract="0.01333007"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33694"
                           xFract="0.49064662"
                           y3="7.57177"
                           yFract="0.85660934"
                           z3="1.23354"
                           zFract="0.1490768"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93615"
                           xFract="0.33217247"
                           y3="5.88373"
                           yFract="0.66563803"
                           z3="2.6198"
                           zFract="0.31661025"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.23544"
                           xFract="0.47916372"
                           y3="7.32066"
                           yFract="0.82820077"
                           z3="4.36249"
                           zFract="0.52721928"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71921"
                           xFract="0.30762962"
                           y3="5.89206"
                           yFract="0.66658042"
                           z3="5.55855"
                           zFract="0.67176652"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45011"
                           xFract="0.50344976"
                           y3="7.22576"
                           yFract="0.81746455"
                           z3="6.85974"
                           zFract="0.82901902"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.13262"
                           xFract="0.69379545"
                           y3="0.15621"
                           yFract="0.01767235"
                           z3="0.00773"
                           zFract="0.00093419"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16261"
                           xFract="0.81032026"
                           y3="1.49596"
                           yFract="0.16924092"
                           z3="1.64751"
                           zFract="0.19910625"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7713"
                           xFract="0.6529186"
                           y3="8.83047"
                           yFract="0.99900857"
                           z3="2.95369"
                           zFract="0.35696181"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37424"
                           xFract="0.83426238"
                           y3="1.21091"
                           yFract="0.13699265"
                           z3="4.05761"
                           zFract="0.49037367"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99182"
                           xFract="0.67786647"
                           y3="8.69917"
                           yFract="0.98415434"
                           z3="5.57677"
                           zFract="0.67396846"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44644"
                           xFract="0.84243051"
                           y3="1.51401"
                           yFract="0.17128295"
                           z3="6.86959"
                           zFract="0.83020942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93462"
                           xFract="0.67139532"
                           y3="2.94394"
                           yFract="0.33305377"
                           z3="8.23036"
                           zFract="0.99466233"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29191"
                           xFract="0.82494823"
                           y3="4.48471"
                           yFract="0.50736413"
                           z3="1.62521"
                           zFract="0.19641123"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68385"
                           xFract="0.64302521"
                           y3="3.08601"
                           yFract="0.34912643"
                           z3="2.82327"
                           zFract="0.34120018"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30742"
                           xFract="0.8267029"
                           y3="4.56644"
                           yFract="0.51661041"
                           z3="4.02893"
                           zFract="0.48690761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.18593"
                           xFract="0.69982652"
                           y3="3.01308"
                           yFract="0.34087571"
                           z3="5.3815"
                           zFract="0.65036953"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58649"
                           xFract="0.85827465"
                           y3="4.41156"
                           yFract="0.49908852"
                           z3="6.96027"
                           zFract="0.84116836"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0739"
                           xFract="0.68715234"
                           y3="5.71216"
                           yFract="0.64622798"
                           z3="8.16966"
                           zFract="0.98732656"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22179"
                           xFract="0.81701541"
                           y3="7.46735"
                           yFract="0.8447961"
                           z3="1.49852"
                           zFract="0.18110039"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64379"
                           xFract="0.63849315"
                           y3="5.96897"
                           yFract="0.6752814"
                           z3="2.82971"
                           zFract="0.34197847"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34528"
                           xFract="0.83098608"
                           y3="7.27884"
                           yFract="0.82346959"
                           z3="4.24041"
                           zFract="0.51246557"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89274"
                           xFract="0.66665735"
                           y3="5.69046"
                           yFract="0.64377301"
                           z3="5.59676"
                           zFract="0.67638431"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29869"
                           xFract="0.82571526"
                           y3="7.15525"
                           yFract="0.80948761"
                           z3="6.62338"
                           zFract="0.80045424"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;;s1;s3;s3s8;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s1s13s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.633">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5353"
                           xFract="0.9656154"
                           y3="8.66998"
                           yFract="0.98085202"
                           z3="0.04828"
                           zFract="0.00583477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40025"
                           xFract="0.15841306"
                           y3="1.45602"
                           yFract="0.16472243"
                           z3="1.14981"
                           zFract="0.1389578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02812"
                           xFract="0.00318127"
                           y3="8.58372"
                           yFract="0.97109325"
                           z3="2.81421"
                           zFract="0.34010525"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60619"
                           xFract="0.18171146"
                           y3="1.46625"
                           yFract="0.16587977"
                           z3="4.2705"
                           zFract="0.51610203"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1186"
                           xFract="0.01341745"
                           y3="8.81231"
                           yFract="0.99695409"
                           z3="5.35826"
                           zFract="0.64756091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.18944"
                           xFract="0.1345637"
                           y3="1.51627"
                           yFract="0.17153863"
                           z3="7.02589"
                           zFract="0.84909872"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51345"
                           xFract="0.96314347"
                           y3="2.80676"
                           yFract="0.31753432"
                           z3="0.28278"
                           zFract="0.03417476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56892"
                           xFract="0.17749503"
                           y3="4.26999"
                           yFract="0.48307243"
                           z3="1.39483"
                           zFract="0.16856916"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2465"
                           xFract="0.02788703"
                           y3="2.9972"
                           yFract="0.33907917"
                           z3="2.6781"
                           zFract="0.32365598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66699"
                           xFract="0.18858988"
                           y3="4.29569"
                           yFract="0.48597992"
                           z3="4.00461"
                           zFract="0.48396847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77676"
                           xFract="0.99293225"
                           y3="3.03456"
                           yFract="0.34330579"
                           z3="5.40072"
                           zFract="0.65269232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30644"
                           xFract="0.14780015"
                           y3="4.24125"
                           yFract="0.47982102"
                           z3="7.27392"
                           zFract="0.87907385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81078"
                           xFract="0.996781"
                           y3="6.17433"
                           yFract="0.69851419"
                           z3="0.16548"
                           zFract="0.01999873"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65764"
                           xFract="0.1875321"
                           y3="7.9279"
                           yFract="0.89689904"
                           z3="1.13686"
                           zFract="0.13739275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11834"
                           xFract="0.01338804"
                           y3="6.04175"
                           yFract="0.68351515"
                           z3="2.62129"
                           zFract="0.31679033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66822"
                           xFract="0.18872903"
                           y3="7.35918"
                           yFract="0.83255861"
                           z3="3.97627"
                           zFract="0.4805435"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22918"
                           xFract="0.02592759"
                           y3="5.60638"
                           yFract="0.63426088"
                           z3="5.53691"
                           zFract="0.66915127"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43445"
                           xFract="0.16228217"
                           y3="7.34734"
                           yFract="0.83121913"
                           z3="6.95052"
                           zFract="0.83999004"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13712"
                           xFract="0.3549086"
                           y3="0.0548"
                           yFract="0.00619963"
                           z3="7.83969"
                           zFract="0.94744875"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58749"
                           xFract="0.51899183"
                           y3="1.62735"
                           yFract="0.18410533"
                           z3="1.28287"
                           zFract="0.15503848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99489"
                           xFract="0.33881784"
                           y3="0.1797"
                           yFract="0.02032982"
                           z3="2.81792"
                           zFract="0.34055362"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43799"
                           xFract="0.5020786"
                           y3="1.6362"
                           yFract="0.18510655"
                           z3="4.10061"
                           zFract="0.49557034"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00615"
                           xFract="0.34009171"
                           y3="8.7849"
                           yFract="0.99385314"
                           z3="5.61763"
                           zFract="0.67890651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62081"
                           xFract="0.52276139"
                           y3="1.67109"
                           yFract="0.18905372"
                           z3="6.7545"
                           zFract="0.81630047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10373"
                           xFract="0.35113112"
                           y3="2.83152"
                           yFract="0.32033547"
                           z3="8.10549"
                           zFract="0.97957144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37705"
                           xFract="0.49518434"
                           y3="4.35375"
                           yFract="0.49254836"
                           z3="1.32137"
                           zFract="0.15969131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85512"
                           xFract="0.32300538"
                           y3="2.5708"
                           yFract="0.2908397"
                           z3="2.60066"
                           zFract="0.31429713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15658"
                           xFract="0.47024213"
                           y3="4.42525"
                           yFract="0.5006373"
                           z3="4.21214"
                           zFract="0.50904906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79221"
                           xFract="0.31588825"
                           y3="2.99593"
                           yFract="0.3389355"
                           z3="5.73951"
                           zFract="0.69363605"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32074"
                           xFract="0.48881388"
                           y3="4.58083"
                           yFract="0.51823837"
                           z3="6.97047"
                           zFract="0.84240105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93684"
                           xFract="0.33225053"
                           y3="6.05129"
                           yFract="0.68459443"
                           z3="0.10562"
                           zFract="0.01276448"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33464"
                           xFract="0.49038641"
                           y3="7.57071"
                           yFract="0.85648942"
                           z3="1.23386"
                           zFract="0.14911548"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9350"
                           xFract="0.33204237"
                           y3="5.87767"
                           yFract="0.66495245"
                           z3="2.61245"
                           zFract="0.31572199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.24129"
                           xFract="0.47982554"
                           y3="7.31541"
                           yFract="0.82760683"
                           z3="4.34594"
                           zFract="0.52521917"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72525"
                           xFract="0.30831293"
                           y3="5.89675"
                           yFract="0.66711101"
                           z3="5.55742"
                           zFract="0.67162996"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45533"
                           xFract="0.50404031"
                           y3="7.21696"
                           yFract="0.81646898"
                           z3="6.85893"
                           zFract="0.82892113"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.14767"
                           xFract="0.69549809"
                           y3="0.14932"
                           yFract="0.01689287"
                           z3="0.01099"
                           zFract="0.00132817"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15906"
                           xFract="0.80991864"
                           y3="1.4984"
                           yFract="0.16951696"
                           z3="1.65429"
                           zFract="0.19992563"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78532"
                           xFract="0.65450471"
                           y3="8.82534"
                           yFract="0.9984282"
                           z3="2.96144"
                           zFract="0.35789842"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37074"
                           xFract="0.83386642"
                           y3="1.22289"
                           yFract="0.13834797"
                           z3="4.05745"
                           zFract="0.49035433"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98397"
                           xFract="0.67697838"
                           y3="8.70537"
                           yFract="0.98485576"
                           z3="5.57319"
                           zFract="0.67353581"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43602"
                           xFract="0.84125168"
                           y3="1.50845"
                           yFract="0.17065394"
                           z3="6.86527"
                           zFract="0.82968734"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93646"
                           xFract="0.67160348"
                           y3="2.92665"
                           yFract="0.33109771"
                           z3="8.23134"
                           zFract="0.99478077"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29224"
                           xFract="0.82498556"
                           y3="4.4837"
                           yFract="0.50724986"
                           z3="1.63026"
                           zFract="0.19702154"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67748"
                           xFract="0.64230456"
                           y3="3.09033"
                           yFract="0.34961516"
                           z3="2.83839"
                           zFract="0.34302748"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30868"
                           xFract="0.82684545"
                           y3="4.56652"
                           yFract="0.51661946"
                           z3="4.02407"
                           zFract="0.48632026"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.17831"
                           xFract="0.69896445"
                           y3="3.02088"
                           yFract="0.34175814"
                           z3="5.38014"
                           zFract="0.65020517"/>
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                           id="a48"
                           x3="7.58071"
                           xFract="0.85762074"
                           y3="4.42602"
                           yFract="0.50072441"
                           z3="6.95945"
                           zFract="0.84106926"/>
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                           id="a49"
                           x3="6.07974"
                           xFract="0.68781303"
                           y3="5.70953"
                           yFract="0.64593044"
                           z3="8.16188"
                           zFract="0.98638633"/>
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                           id="a50"
                           x3="7.21637"
                           xFract="0.81640224"
                           y3="7.45147"
                           yFract="0.84299957"
                           z3="1.49598"
                           zFract="0.18079342"/>
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                           id="a51"
                           x3="5.64564"
                           xFract="0.63870244"
                           y3="5.97256"
                           yFract="0.67568755"
                           z3="2.81795"
                           zFract="0.34055724"/>
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                           id="a52"
                           x3="7.34729"
                           xFract="0.83121348"
                           y3="7.26723"
                           yFract="0.82215613"
                           z3="4.23261"
                           zFract="0.51152291"/>
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                           id="a53"
                           x3="5.89791"
                           xFract="0.66724224"
                           y3="5.69417"
                           yFract="0.64419273"
                           z3="5.5924"
                           zFract="0.67585739"/>
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                           id="a54"
                           x3="7.30228"
                           xFract="0.82612141"
                           y3="7.15157"
                           yFract="0.80907128"
                           z3="6.62154"
                           zFract="0.80023188"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;;s2s4s8;s8s9;;;s1;s3;s3s8;s3s5s15;s10s12;s5s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22s26;s10;s4s6s10s12s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s40s42s45s46;s11s43s47;s30s36s48;s1s13s39;s26s28s32s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.634">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52327"
                           xFract="0.96425442"
                           y3="8.6841"
                           yFract="0.98244944"
                           z3="0.0568"
                           zFract="0.00686444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42059"
                           xFract="0.16071416"
                           y3="1.4665"
                           yFract="0.16590805"
                           z3="1.15235"
                           zFract="0.13926476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02008"
                           xFract="0.00227169"
                           y3="8.58716"
                           yFract="0.97148243"
                           z3="2.80573"
                           zFract="0.33908042"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60476"
                           xFract="0.18154968"
                           y3="1.48695"
                           yFract="0.1682216"
                           z3="4.27984"
                           zFract="0.51723079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11178"
                           xFract="0.01264589"
                           y3="8.82284"
                           yFract="0.99814537"
                           z3="5.36755"
                           zFract="0.64868363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.19882"
                           xFract="0.13562488"
                           y3="1.50007"
                           yFract="0.16970589"
                           z3="7.01698"
                           zFract="0.84802192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.51457"
                           xFract="0.96327017"
                           y3="2.80556"
                           yFract="0.31739856"
                           z3="0.27558"
                           zFract="0.03330462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57489"
                           xFract="0.17817043"
                           y3="4.27013"
                           yFract="0.48308827"
                           z3="1.4052"
                           zFract="0.1698224"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25249"
                           xFract="0.02856469"
                           y3="2.99717"
                           yFract="0.33907578"
                           z3="2.67059"
                           zFract="0.32274837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67904"
                           xFract="0.18995312"
                           y3="4.31613"
                           yFract="0.48829234"
                           z3="4.01245"
                           zFract="0.48491595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77806"
                           xFract="0.99307932"
                           y3="3.02945"
                           yFract="0.34272768"
                           z3="5.41224"
                           zFract="0.65408454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30399"
                           xFract="0.14752297"
                           y3="4.24351"
                           yFract="0.48007669"
                           z3="7.27703"
                           zFract="0.8794497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79945"
                           xFract="0.99549921"
                           y3="6.17244"
                           yFract="0.69830037"
                           z3="0.15771"
                           zFract="0.0190597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.65518"
                           xFract="0.18725379"
                           y3="7.92629"
                           yFract="0.89671689"
                           z3="1.13301"
                           zFract="0.13692747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1155"
                           xFract="0.01306674"
                           y3="6.0430"
                           yFract="0.68365656"
                           z3="2.62484"
                           zFract="0.31721935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65784"
                           xFract="0.18755472"
                           y3="7.3531"
                           yFract="0.83187077"
                           z3="3.96784"
                           zFract="0.47952471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21404"
                           xFract="0.02421477"
                           y3="5.61222"
                           yFract="0.63492157"
                           z3="5.53641"
                           zFract="0.66909084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45093"
                           xFract="0.16414659"
                           y3="7.35282"
                           yFract="0.8318391"
                           z3="6.95653"
                           zFract="0.84071637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12904"
                           xFract="0.3539945"
                           y3="0.05194"
                           yFract="0.00587608"
                           z3="7.83849"
                           zFract="0.94730373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58344"
                           xFract="0.51853365"
                           y3="1.61896"
                           yFract="0.18315615"
                           z3="1.28191"
                           zFract="0.15492246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98761"
                           xFract="0.33799424"
                           y3="0.18977"
                           yFract="0.02146906"
                           z3="2.83388"
                           zFract="0.34248243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44035"
                           xFract="0.50234559"
                           y3="1.64331"
                           yFract="0.18591092"
                           z3="4.11791"
                           zFract="0.49766109"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0104"
                           xFract="0.34057252"
                           y3="8.77265"
                           yFract="0.99246728"
                           z3="5.60678"
                           zFract="0.67759525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6219"
                           xFract="0.5228847"
                           y3="1.66099"
                           yFract="0.18791109"
                           z3="6.76408"
                           zFract="0.81745824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0935"
                           xFract="0.34997378"
                           y3="2.82582"
                           yFract="0.31969062"
                           z3="8.10347"
                           zFract="0.97932732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37747"
                           xFract="0.49523185"
                           y3="4.36311"
                           yFract="0.49360728"
                           z3="1.30872"
                           zFract="0.15816252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86061"
                           xFract="0.32362648"
                           y3="2.57473"
                           yFract="0.29128431"
                           z3="2.60888"
                           zFract="0.31529054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1621"
                           xFract="0.47086662"
                           y3="4.41378"
                           yFract="0.49933968"
                           z3="4.21271"
                           zFract="0.50911794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79289"
                           xFract="0.31596518"
                           y3="2.98256"
                           yFract="0.33742292"
                           z3="5.73889"
                           zFract="0.69356112"/>
                     <atom elementType="Cu"
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                           xFract="0.48801403"
                           y3="4.58014"
                           yFract="0.51816031"
                           z3="6.97153"
                           zFract="0.84252916"/>
                     <atom elementType="Cu"
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                           xFract="0.33229352"
                           y3="6.0539"
                           yFract="0.6848897"
                           z3="0.1006"
                           zFract="0.0121578"/>
                     <atom elementType="Cu"
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                           xFract="0.49024952"
                           y3="7.56971"
                           yFract="0.85637629"
                           z3="1.23488"
                           zFract="0.14923875"/>
                     <atom elementType="Cu"
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                           xFract="0.33195412"
                           y3="5.87222"
                           yFract="0.66433588"
                           z3="2.60486"
                           zFract="0.31480471"/>
                     <atom elementType="Cu"
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                           xFract="0.48060615"
                           y3="7.30963"
                           yFract="0.82695293"
                           z3="4.32797"
                           zFract="0.52304744"/>
                     <atom elementType="Cu"
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                           xFract="0.3090268"
                           y3="5.90066"
                           yFract="0.66755336"
                           z3="5.55703"
                           zFract="0.67158282"/>
                     <atom elementType="Cu"
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                           xFract="0.50473834"
                           y3="7.20781"
                           yFract="0.81543383"
                           z3="6.85843"
                           zFract="0.8288607"/>
                     <atom elementType="Cu"
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                           xFract="0.69698238"
                           y3="0.14137"
                           yFract="0.01599347"
                           z3="0.01335"
                           zFract="0.00161339"/>
                     <atom elementType="Cu"
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                           y3="1.50077"
                           yFract="0.16978508"
                           z3="1.6615"
                           zFract="0.20079698"/>
                     <atom elementType="Cu"
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                           xFract="0.65596185"
                           y3="8.8189"
                           yFract="0.99769963"
                           z3="2.96853"
                           zFract="0.35875526"/>
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                           id="a40"
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                           xFract="0.83354399"
                           y3="1.23685"
                           yFract="0.13992729"
                           z3="4.0582"
                           zFract="0.49044497"/>
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                           xFract="0.67592852"
                           y3="8.71309"
                           yFract="0.98572914"
                           z3="5.56935"
                           zFract="0.67307173"/>
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                           xFract="0.84008302"
                           y3="1.50269"
                           yFract="0.1700023"
                           z3="6.85968"
                           zFract="0.82901177"/>
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                           xFract="0.67193496"
                           y3="2.9108"
                           yFract="0.32930457"
                           z3="8.23215"
                           zFract="0.99487866"/>
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                           xFract="0.82504891"
                           y3="4.48274"
                           yFract="0.50714126"
                           z3="1.63436"
                           zFract="0.19751704"/>
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                           xFract="0.64173211"
                           y3="3.09505"
                           yFract="0.35014914"
                           z3="2.85384"
                           zFract="0.34489465"/>
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                           xFract="0.82713054"
                           y3="4.56685"
                           yFract="0.51665679"
                           z3="4.01891"
                           zFract="0.48569666"/>
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                           xFract="0.6979836"
                           y3="3.02877"
                           yFract="0.34265075"
                           z3="5.37916"
                           zFract="0.65008673"/>
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                           xFract="0.85694874"
                           y3="4.4402"
                           yFract="0.50232862"
                           z3="6.95874"
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                           xFract="0.68837756"
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                           z3="8.15547"
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                           xFract="0.81565104"
                           y3="7.43408"
                           yFract="0.8410322"
                           z3="1.49412"
                           zFract="0.18056864"/>
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                           xFract="0.63890042"
                           y3="5.97626"
                           yFract="0.67610614"
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                           zFract="0.33909009"/>
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                           xFract="0.83147594"
                           y3="7.25474"
                           yFract="0.82074311"
                           z3="4.22363"
                           zFract="0.51043766"/>
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                           x3="5.90228"
                           xFract="0.66773663"
                           y3="5.69748"
                           yFract="0.6445672"
                           z3="5.58673"
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                           y3="7.14841"
                           yFract="0.80871379"
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                           zFract="0.80024879"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.635">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.99120133"
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               <molecule id="calculation.position.636">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           y3="8.71585"
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                     <atom elementType="Cu"
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                           yFract="0.17299916"
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                           y3="0.00278"
                           yFract="0.00031451"
                           z3="5.38905"
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                           xFract="0.13784453"
                           y3="1.46647"
                           yFract="0.16590466"
                           z3="6.99675"
                           zFract="0.84557707"/>
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                           xFract="0.96369895"
                           y3="2.80597"
                           yFract="0.31744495"
                           z3="0.25905"
                           zFract="0.03130693"/>
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                           x3="1.5888"
                           xFract="0.17974409"
                           y3="4.27395"
                           yFract="0.48352043"
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                           xFract="0.02917561"
                           y3="2.99269"
                           yFract="0.33856895"
                           z3="2.66037"
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                           y3="4.35849"
                           yFract="0.49308461"
                           z3="4.02869"
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                           x3="8.78216"
                           xFract="0.99354316"
                           y3="3.01794"
                           yFract="0.34142553"
                           z3="5.43416"
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                           y3="4.24996"
                           yFract="0.4808064"
                           z3="7.28149"
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                           z3="1.12796"
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                           y3="6.04381"
                           yFract="0.6837482"
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                           yFract="0.18052583"
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                           y3="0.2076"
                           yFract="0.0234862"
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                           y3="1.65536"
                           yFract="0.18727416"
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                           xFract="0.34132484"
                           y3="8.75131"
                           yFract="0.99005304"
                           z3="5.58049"
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                           yFract="0.51769987"
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;s2s4s8;s8s9;;;s1;s3;s3s8;s3s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22;s10;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s30s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s13s39;s26s28s32s34s44s46s50;s39s41s46s51;s28s30s34s36s46s47s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.637">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49286"
                           xFract="0.96081408"
                           y3="8.73329"
                           yFract="0.9880144"
                           z3="0.0780"
                           zFract="0.00942652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48293"
                           xFract="0.16776681"
                           y3="1.49389"
                           yFract="0.16900674"
                           z3="1.16124"
                           zFract="0.14033915"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83485"
                           xFract="0.99950409"
                           y3="8.60692"
                           yFract="0.97371791"
                           z3="2.77741"
                           zFract="0.33565787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59385"
                           xFract="0.18031541"
                           y3="1.55039"
                           yFract="0.17539869"
                           z3="4.30879"
                           zFract="0.52072948"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08892"
                           xFract="0.0100597"
                           y3="0.01127"
                           yFract="0.001275"
                           z3="5.40093"
                           zFract="0.6527177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.22859"
                           xFract="0.13899282"
                           y3="1.44915"
                           yFract="0.16394521"
                           z3="6.98566"
                           zFract="0.84423681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52107"
                           xFract="0.96400553"
                           y3="2.80741"
                           yFract="0.31760786"
                           z3="0.24973"
                           zFract="0.03018058"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59666"
                           xFract="0.18063331"
                           y3="4.27761"
                           yFract="0.48393449"
                           z3="1.42907"
                           zFract="0.17270716"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25738"
                           xFract="0.02911791"
                           y3="2.98833"
                           yFract="0.33807569"
                           z3="2.65785"
                           zFract="0.32120871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7124"
                           xFract="0.1937272"
                           y3="4.3801"
                           yFract="0.49552939"
                           z3="4.0370"
                           zFract="0.48788289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78487"
                           xFract="0.99384975"
                           y3="3.01175"
                           yFract="0.34072524"
                           z3="5.4446"
                           zFract="0.65799534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29641"
                           xFract="0.14666543"
                           y3="4.25421"
                           yFract="0.48128721"
                           z3="7.28275"
                           zFract="0.88014098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76602"
                           xFract="0.99171721"
                           y3="6.15985"
                           yFract="0.69687604"
                           z3="0.13329"
                           zFract="0.01610847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64857"
                           xFract="0.18650599"
                           y3="7.90961"
                           yFract="0.89482985"
                           z3="1.12695"
                           zFract="0.1361951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10899"
                           xFract="0.01233025"
                           y3="6.04325"
                           yFract="0.68368485"
                           z3="2.63784"
                           zFract="0.31879044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62407"
                           xFract="0.18373426"
                           y3="7.33494"
                           yFract="0.8298163"
                           z3="3.94813"
                           zFract="0.4771427"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16841"
                           xFract="0.01905256"
                           y3="5.63742"
                           yFract="0.63777249"
                           z3="5.53008"
                           zFract="0.66832584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49629"
                           xFract="0.16927825"
                           y3="7.37289"
                           yFract="0.83410965"
                           z3="6.97145"
                           zFract="0.84251949"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10569"
                           xFract="0.35135286"
                           y3="0.05212"
                           yFract="0.00589644"
                           z3="7.84797"
                           zFract="0.94844942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56776"
                           xFract="0.51675974"
                           y3="1.58096"
                           yFract="0.17885714"
                           z3="1.2820"
                           zFract="0.15493333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96971"
                           xFract="0.33596918"
                           y3="0.21527"
                           yFract="0.02435392"
                           z3="2.87962"
                           zFract="0.34801024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44611"
                           xFract="0.50299723"
                           y3="1.66008"
                           yFract="0.18780814"
                           z3="4.18312"
                           zFract="0.50554191"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01954"
                           xFract="0.34160654"
                           y3="8.74219"
                           yFract="0.98902128"
                           z3="5.56523"
                           zFract="0.67257382"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62728"
                           xFract="0.52349335"
                           y3="1.62332"
                           yFract="0.18364941"
                           z3="6.78751"
                           zFract="0.82028982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0575"
                           xFract="0.34590103"
                           y3="2.80841"
                           yFract="0.31772099"
                           z3="8.10548"
                           zFract="0.97957023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37798"
                           xFract="0.49528955"
                           y3="4.39301"
                           yFract="0.49698993"
                           z3="1.26821"
                           zFract="0.15326677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88167"
                           xFract="0.32600904"
                           y3="2.60066"
                           yFract="0.29421782"
                           z3="2.63506"
                           zFract="0.31845447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18194"
                           xFract="0.47311116"
                           y3="4.3778"
                           yFract="0.49526919"
                           z3="4.21525"
                           zFract="0.50942491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79683"
                           xFract="0.31641092"
                           y3="2.9420"
                           yFract="0.33283429"
                           z3="5.73375"
                           zFract="0.69293994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29193"
                           xFract="0.48555454"
                           y3="4.57264"
                           yFract="0.51731182"
                           z3="6.97247"
                           zFract="0.84264276"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93337"
                           xFract="0.33185796"
                           y3="6.0555"
                           yFract="0.68507071"
                           z3="0.08383"
                           zFract="0.01013109"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33609"
                           xFract="0.49055045"
                           y3="7.56767"
                           yFract="0.8561455"
                           z3="1.24236"
                           zFract="0.15014273"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93479"
                           xFract="0.33201861"
                           y3="5.86048"
                           yFract="0.66300771"
                           z3="2.5811"
                           zFract="0.31193325"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.27466"
                           xFract="0.48360076"
                           y3="7.28917"
                           yFract="0.82463824"
                           z3="4.26599"
                           zFract="0.51555698"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75202"
                           xFract="0.31134148"
                           y3="5.90839"
                           yFract="0.66842787"
                           z3="5.56003"
                           zFract="0.67194538"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48544"
                           xFract="0.50744671"
                           y3="7.17945"
                           yFract="0.8122254"
                           z3="6.85863"
                           zFract="0.82888487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18681"
                           xFract="0.69992607"
                           y3="0.11129"
                           yFract="0.01259046"
                           z3="0.01536"
                           zFract="0.0018563"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15151"
                           xFract="0.8090645"
                           y3="1.50812"
                           yFract="0.1706166"
                           z3="1.68521"
                           zFract="0.2036624"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82949"
                           xFract="0.65950175"
                           y3="8.79217"
                           yFract="0.99467561"
                           z3="2.98571"
                           zFract="0.36083152"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36365"
                           xFract="0.83306431"
                           y3="1.29061"
                           yFract="0.14600927"
                           z3="4.06629"
                           zFract="0.49142267"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93944"
                           xFract="0.67194062"
                           y3="8.74337"
                           yFract="0.98915477"
                           z3="5.55612"
                           zFract="0.67147285"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39571"
                           xFract="0.83669133"
                           y3="1.48481"
                           yFract="0.1679795"
                           z3="6.8350"
                           zFract="0.82602912"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95466"
                           xFract="0.67366248"
                           y3="2.87286"
                           yFract="0.32501234"
                           z3="8.23398"
                           zFract="0.99509982"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29577"
                           xFract="0.82538492"
                           y3="4.47964"
                           yFract="0.50679055"
                           z3="1.64016"
                           zFract="0.19821798"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66501"
                           xFract="0.64089381"
                           y3="3.11116"
                           yFract="0.3519717"
                           z3="2.89973"
                           zFract="0.35044059"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32655"
                           xFract="0.82886712"
                           y3="4.56898"
                           yFract="0.51689776"
                           z3="4.00232"
                           zFract="0.48369171"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.13774"
                           xFract="0.69437469"
                           y3="3.05332"
                           yFract="0.34542814"
                           z3="5.37952"
                           zFract="0.65013024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55678"
                           xFract="0.85491349"
                           y3="4.47906"
                           yFract="0.50672493"
                           z3="6.95681"
                           zFract="0.8407502"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09333"
                           xFract="0.6893505"
                           y3="5.71017"
                           yFract="0.64600285"
                           z3="8.14529"
                           zFract="0.98438138"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1832"
                           xFract="0.81264965"
                           y3="7.37328"
                           yFract="0.83415378"
                           z3="1.49229"
                           zFract="0.18034748"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65166"
                           xFract="0.63938349"
                           y3="5.98697"
                           yFract="0.67731778"
                           z3="2.76728"
                           zFract="0.33443363"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35841"
                           xFract="0.8324715"
                           y3="7.21317"
                           yFract="0.81604021"
                           z3="4.19097"
                           zFract="0.5064906"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90981"
                           xFract="0.66858851"
                           y3="5.70474"
                           yFract="0.64538854"
                           z3="5.56176"
                           zFract="0.67215446"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33597"
                           xFract="0.82993282"
                           y3="7.14381"
                           yFract="0.80819338"
                           z3="6.63275"
                           zFract="0.80158664"/>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s5;;;s2s4s8;s8s9;;;s1;;s8;s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22;s10;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s16s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s42;s7;s20s22s26s28s38s44;s11s44s45;s11s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s51;s28s30s34s36s46s47s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.638">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48526"
                           xFract="0.95995428"
                           y3="8.75162"
                           yFract="0.99008811"
                           z3="0.08395"
                           zFract="0.0101456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50374"
                           xFract="0.17012109"
                           y3="1.50136"
                           yFract="0.16985183"
                           z3="1.1644"
                           zFract="0.14072104"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8265"
                           xFract="0.99855943"
                           y3="8.61667"
                           yFract="0.97482095"
                           z3="2.76715"
                           zFract="0.33441792"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58775"
                           xFract="0.1796253"
                           y3="1.57139"
                           yFract="0.17777446"
                           z3="4.31848"
                           zFract="0.52190055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08045"
                           xFract="0.00910147"
                           y3="0.01889"
                           yFract="0.00213706"
                           z3="5.41333"
                           zFract="0.65421627"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.23892"
                           xFract="0.14016147"
                           y3="1.43156"
                           yFract="0.16195522"
                           z3="6.97409"
                           zFract="0.84283854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52433"
                           xFract="0.96437434"
                           y3="2.80952"
                           yFract="0.31784656"
                           z3="0.23973"
                           zFract="0.02897205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60501"
                           xFract="0.18157796"
                           y3="4.28238"
                           yFract="0.48447413"
                           z3="1.43429"
                           zFract="0.17333801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2548"
                           xFract="0.02882603"
                           y3="2.98264"
                           yFract="0.33743197"
                           z3="2.65712"
                           zFract="0.32112048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72201"
                           xFract="0.1948144"
                           y3="4.40176"
                           yFract="0.49797983"
                           z3="4.04538"
                           zFract="0.48889564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78796"
                           xFract="0.99419933"
                           y3="3.00543"
                           yFract="0.34001025"
                           z3="5.45474"
                           zFract="0.65922079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29386"
                           xFract="0.14637695"
                           y3="4.25918"
                           yFract="0.48184947"
                           z3="7.28327"
                           zFract="0.88020382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75545"
                           xFract="0.99052141"
                           y3="6.15354"
                           yFract="0.69616217"
                           z3="0.12492"
                           zFract="0.01509694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64644"
                           xFract="0.18626502"
                           y3="7.90033"
                           yFract="0.89377999"
                           z3="1.1271"
                           zFract="0.13621323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10754"
                           xFract="0.01216621"
                           y3="6.04198"
                           yFract="0.68354117"
                           z3="2.64261"
                           zFract="0.31936691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61206"
                           xFract="0.18237554"
                           y3="7.3290"
                           yFract="0.82914429"
                           z3="3.94356"
                           zFract="0.4765904"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15365"
                           xFract="0.01738273"
                           y3="5.64838"
                           yFract="0.63901242"
                           z3="5.52636"
                           zFract="0.66787627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50939"
                           xFract="0.17076028"
                           y3="7.38062"
                           yFract="0.83498416"
                           z3="6.97516"
                           zFract="0.84296785"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09871"
                           xFract="0.3505632"
                           y3="0.05499"
                           yFract="0.00622113"
                           z3="7.85508"
                           zFract="0.94930868"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56148"
                           xFract="0.51604927"
                           y3="1.56425"
                           yFract="0.1769667"
                           z3="1.28311"
                           zFract="0.15506748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96497"
                           xFract="0.33543293"
                           y3="0.22207"
                           yFract="0.02512322"
                           z3="2.89408"
                           zFract="0.34975777"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44756"
                           xFract="0.50316128"
                           y3="1.66381"
                           yFract="0.18823012"
                           z3="4.20894"
                           zFract="0.50866233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02153"
                           xFract="0.34183168"
                           y3="8.73406"
                           yFract="0.98810151"
                           z3="5.54875"
                           zFract="0.67058216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62958"
                           xFract="0.52375356"
                           y3="1.60845"
                           yFract="0.18196714"
                           z3="6.79367"
                           zFract="0.82103427"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04418"
                           xFract="0.34439412"
                           y3="2.80264"
                           yFract="0.31706822"
                           z3="8.10874"
                           zFract="0.97996421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37814"
                           xFract="0.49530765"
                           y3="4.40313"
                           yFract="0.49813482"
                           z3="1.25399"
                           zFract="0.15154825"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89054"
                           xFract="0.32701252"
                           y3="2.61414"
                           yFract="0.29574284"
                           z3="2.64447"
                           zFract="0.31959169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18932"
                           xFract="0.47394607"
                           y3="4.36576"
                           yFract="0.49390708"
                           z3="4.21657"
                           zFract="0.50958443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79902"
                           xFract="0.31665868"
                           y3="2.92881"
                           yFract="0.33134208"
                           z3="5.73131"
                           zFract="0.69264506"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28477"
                           xFract="0.48474452"
                           y3="4.56822"
                           yFract="0.51681178"
                           z3="6.97194"
                           zFract="0.84257871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93045"
                           xFract="0.33152761"
                           y3="6.05392"
                           yFract="0.68489196"
                           z3="0.07778"
                           zFract="0.00939993"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33897"
                           xFract="0.49087627"
                           y3="7.56743"
                           yFract="0.85611835"
                           z3="1.24631"
                           zFract="0.1506201"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93616"
                           xFract="0.3321736"
                           y3="5.85842"
                           yFract="0.66277466"
                           z3="2.57301"
                           zFract="0.31095555"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.28511"
                           xFract="0.48478298"
                           y3="7.28136"
                           yFract="0.82375468"
                           z3="4.24296"
                           zFract="0.51277374"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75933"
                           xFract="0.31216847"
                           y3="5.90992"
                           yFract="0.66860096"
                           z3="5.5624"
                           zFract="0.6722318"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49502"
                           xFract="0.50853052"
                           y3="7.17014"
                           yFract="0.81117215"
                           z3="6.85921"
                           zFract="0.82895497"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1905"
                           xFract="0.70034353"
                           y3="0.09925"
                           yFract="0.01122835"
                           z3="0.01447"
                           zFract="0.00174874"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15123"
                           xFract="0.80903282"
                           y3="1.51084"
                           yFract="0.17092432"
                           z3="1.69359"
                           zFract="0.20467515"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83744"
                           xFract="0.66040115"
                           y3="8.78109"
                           yFract="0.99342211"
                           z3="2.99007"
                           zFract="0.36135843"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36368"
                           xFract="0.83306771"
                           y3="1.31239"
                           yFract="0.14847328"
                           z3="4.07099"
                           zFract="0.49199068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92571"
                           xFract="0.67038731"
                           y3="8.75511"
                           yFract="0.99048294"
                           z3="5.55107"
                           zFract="0.67086254"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38616"
                           xFract="0.83561092"
                           y3="1.47884"
                           yFract="0.1673041"
                           z3="6.82409"
                           zFract="0.82471062"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96178"
                           xFract="0.67446798"
                           y3="2.86361"
                           yFract="0.32396587"
                           z3="8.23456"
                           zFract="0.99516991"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29715"
                           xFract="0.82554104"
                           y3="4.47837"
                           yFract="0.50664687"
                           z3="1.63964"
                           zFract="0.19815514"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66508"
                           xFract="0.64090173"
                           y3="3.11691"
                           yFract="0.3526222"
                           z3="2.91399"
                           zFract="0.35216395"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33429"
                           xFract="0.82974276"
                           y3="4.56988"
                           yFract="0.51699958"
                           z3="3.99665"
                           zFract="0.48300648"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.12533"
                           xFract="0.69297072"
                           y3="3.06195"
                           yFract="0.34640447"
                           z3="5.38109"
                           zFract="0.65031998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55094"
                           xFract="0.8542528"
                           y3="4.49012"
                           yFract="0.50797617"
                           z3="6.95604"
                           zFract="0.84065715"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09367"
                           xFract="0.68938896"
                           y3="5.71325"
                           yFract="0.64635129"
                           z3="8.14513"
                           zFract="0.98436204"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17255"
                           xFract="0.81144479"
                           y3="7.3505"
                           yFract="0.83157663"
                           z3="1.49273"
                           zFract="0.18040065"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65263"
                           xFract="0.63949323"
                           y3="5.98997"
                           yFract="0.67765717"
                           z3="2.75387"
                           zFract="0.33281299"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3619"
                           xFract="0.83286633"
                           y3="7.1984"
                           yFract="0.81436925"
                           z3="4.17869"
                           zFract="0.50500653"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91038"
                           xFract="0.668653"
                           y3="5.70624"
                           yFract="0.64555824"
                           z3="5.5509"
                           zFract="0.670842"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34855"
                           xFract="0.83135602"
                           y3="7.14443"
                           yFract="0.80826352"
                           z3="6.63945"
                           zFract="0.80239635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;;s2s4s8;s8s9;;;s1;;s8;s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22;s10s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s42;s7s13;s20s22s26s28s38s44;s11s44s45;s11s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s51;s28s30s34s36s46s47s48s49s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.639">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.4792"
                           xFract="0.9592687"
                           y3="8.77071"
                           yFract="0.9922478"
                           z3="0.08951"
                           zFract="0.01081754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52433"
                           xFract="0.17245047"
                           y3="1.50781"
                           yFract="0.17058153"
                           z3="1.16761"
                           zFract="0.14110898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81802"
                           xFract="0.99760007"
                           y3="8.62795"
                           yFract="0.97609708"
                           z3="2.75657"
                           zFract="0.3331393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58034"
                           xFract="0.178787"
                           y3="1.59197"
                           yFract="0.18010272"
                           z3="4.32791"
                           zFract="0.52304019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07152"
                           xFract="0.0080912"
                           y3="0.02556"
                           yFract="0.00289165"
                           z3="5.42605"
                           zFract="0.65575352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.24937"
                           xFract="0.1413437"
                           y3="1.4138"
                           yFract="0.159946"
                           z3="6.96219"
                           zFract="0.84140039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.52818"
                           xFract="0.9648099"
                           y3="2.81219"
                           yFract="0.31814863"
                           z3="0.22908"
                           zFract="0.02768497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61369"
                           xFract="0.18255995"
                           y3="4.28816"
                           yFract="0.48512804"
                           z3="1.43805"
                           zFract="0.17379242"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25026"
                           xFract="0.02831241"
                           y3="2.97575"
                           yFract="0.33665249"
                           z3="2.65816"
                           zFract="0.32124617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73059"
                           xFract="0.19578508"
                           y3="4.42329"
                           yFract="0.50041556"
                           z3="4.05378"
                           zFract="0.4899108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79134"
                           xFract="0.99458171"
                           y3="2.99912"
                           yFract="0.33929639"
                           z3="5.46461"
                           zFract="0.66041361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29134"
                           xFract="0.14609185"
                           y3="4.26487"
                           yFract="0.48249319"
                           z3="7.28301"
                           zFract="0.8801724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74542"
                           xFract="0.98938669"
                           y3="6.14629"
                           yFract="0.69534197"
                           z3="0.11657"
                           zFract="0.01408781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64423"
                           xFract="0.186015"
                           y3="7.88931"
                           yFract="0.89253327"
                           z3="1.12846"
                           zFract="0.13637759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10647"
                           xFract="0.01204516"
                           y3="6.03994"
                           yFract="0.68331038"
                           z3="2.64738"
                           zFract="0.31994338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59979"
                           xFract="0.18098741"
                           y3="7.32319"
                           yFract="0.82848699"
                           z3="3.94008"
                           zFract="0.47616983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13939"
                           xFract="0.01576947"
                           y3="5.66057"
                           yFract="0.6403915"
                           z3="5.52185"
                           zFract="0.66733122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52117"
                           xFract="0.17209298"
                           y3="7.38877"
                           yFract="0.83590619"
                           z3="6.97809"
                           zFract="0.84332195"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0924"
                           xFract="0.34984934"
                           y3="0.05918"
                           yFract="0.00669515"
                           z3="7.86393"
                           zFract="0.95037823"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55477"
                           xFract="0.51529015"
                           y3="1.54568"
                           yFract="0.17486584"
                           z3="1.28477"
                           zFract="0.1552681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9608"
                           xFract="0.33496117"
                           y3="0.22799"
                           yFract="0.02579296"
                           z3="2.90809"
                           zFract="0.35145092"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44877"
                           xFract="0.50329816"
                           y3="1.66648"
                           yFract="0.18853218"
                           z3="4.23648"
                           zFract="0.51199061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02308"
                           xFract="0.34200703"
                           y3="8.72687"
                           yFract="0.98728809"
                           z3="5.53124"
                           zFract="0.66846603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63204"
                           xFract="0.52403186"
                           y3="1.59258"
                           yFract="0.18017173"
                           z3="6.79914"
                           zFract="0.82169534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03047"
                           xFract="0.34284308"
                           y3="2.79698"
                           yFract="0.31642789"
                           z3="8.11318"
                           zFract="0.9805008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37842"
                           xFract="0.49533933"
                           y3="4.41308"
                           yFract="0.49926048"
                           z3="1.2395"
                           zFract="0.14979709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90045"
                           xFract="0.32813366"
                           y3="2.62999"
                           yFract="0.29753598"
                           z3="2.6543"
                           zFract="0.32077968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19686"
                           xFract="0.47479909"
                           y3="4.35397"
                           yFract="0.49257325"
                           z3="4.21822"
                           zFract="0.50978384"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80177"
                           xFract="0.31696979"
                           y3="2.91607"
                           yFract="0.32990078"
                           z3="5.72874"
                           zFract="0.69233446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2778"
                           xFract="0.48395599"
                           y3="4.5628"
                           yFract="0.5161986"
                           z3="6.97095"
                           zFract="0.84245906"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92676"
                           xFract="0.33111016"
                           y3="6.05132"
                           yFract="0.68459782"
                           z3="0.07155"
                           zFract="0.00864702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34274"
                           xFract="0.49130278"
                           y3="7.56745"
                           yFract="0.85612061"
                           z3="1.25096"
                           zFract="0.15118206"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93823"
                           xFract="0.33240778"
                           y3="5.85746"
                           yFract="0.66266606"
                           z3="2.56494"
                           zFract="0.30998027"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.29616"
                           xFract="0.48603309"
                           y3="7.2731"
                           yFract="0.82282021"
                           z3="4.2190"
                           zFract="0.50987811"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76691"
                           xFract="0.31302601"
                           y3="5.9111"
                           yFract="0.66873446"
                           z3="5.56545"
                           zFract="0.67260041"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50528"
                           xFract="0.50969125"
                           y3="7.16116"
                           yFract="0.81015622"
                           z3="6.86004"
                           zFract="0.82905528"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1915"
                           xFract="0.70045666"
                           y3="0.08629"
                           yFract="0.00976216"
                           z3="0.01286"
                           zFract="0.00155417"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15153"
                           xFract="0.80906676"
                           y3="1.51372"
                           yFract="0.17125014"
                           z3="1.70204"
                           zFract="0.20569636"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84421"
                           xFract="0.66116706"
                           y3="8.76918"
                           yFract="0.99207471"
                           z3="2.99377"
                           zFract="0.36180559"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36439"
                           xFract="0.83314803"
                           y3="1.33596"
                           yFract="0.1511398"
                           z3="4.07668"
                           zFract="0.49267833"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91126"
                           xFract="0.66875256"
                           y3="8.76727"
                           yFract="0.99185863"
                           z3="5.54567"
                           zFract="0.67020994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37687"
                           xFract="0.83455992"
                           y3="1.47297"
                           yFract="0.16664001"
                           z3="6.81192"
                           zFract="0.82323984"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96978"
                           xFract="0.67537304"
                           y3="2.85611"
                           yFract="0.32311738"
                           z3="8.23522"
                           zFract="0.99524968"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29872"
                           xFract="0.82571866"
                           y3="4.4769"
                           yFract="0.50648057"
                           z3="1.63777"
                           zFract="0.19792915"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.6664"
                           xFract="0.64105106"
                           y3="3.12264"
                           yFract="0.35327045"
                           z3="2.9273"
                           zFract="0.3537725"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34332"
                           xFract="0.83076434"
                           y3="4.57075"
                           yFract="0.517098"
                           z3="3.99103"
                           zFract="0.48232729"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.11219"
                           xFract="0.69148417"
                           y3="3.07087"
                           yFract="0.34741361"
                           z3="5.38356"
                           zFract="0.65061848"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54526"
                           xFract="0.85361021"
                           y3="4.49995"
                           yFract="0.50908826"
                           z3="6.9551"
                           zFract="0.84054355"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09257"
                           xFract="0.68926452"
                           y3="5.71751"
                           yFract="0.64683323"
                           z3="8.14662"
                           zFract="0.98454212"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16129"
                           xFract="0.81017093"
                           y3="7.32676"
                           yFract="0.82889088"
                           z3="1.49352"
                           zFract="0.18049612"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6533"
                           xFract="0.63956903"
                           y3="5.99239"
                           yFract="0.67793095"
                           z3="2.74025"
                           zFract="0.33116698"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36563"
                           xFract="0.83328832"
                           y3="7.18343"
                           yFract="0.81267567"
                           z3="4.16601"
                           zFract="0.50347412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90998"
                           xFract="0.66860775"
                           y3="5.70734"
                           yFract="0.64568268"
                           z3="5.53889"
                           zFract="0.66939055"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36238"
                           xFract="0.83292064"
                           y3="7.14633"
                           yFract="0.80847847"
                           z3="6.64734"
                           zFract="0.80334988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;;s2s4s8;s8s9;;;s1;;s8s10;s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22;s10s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s42;s7s13;s20s22s26s28s38s44;s11s44s45;s11s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.640">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47482"
                           xFract="0.95877318"
                           y3="8.79044"
                           yFract="0.99447989"
                           z3="0.09479"
                           zFract="0.01145564"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54452"
                           xFract="0.17473461"
                           y3="1.51315"
                           yFract="0.17118566"
                           z3="1.17088"
                           zFract="0.14150417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80941"
                           xFract="0.99662601"
                           y3="8.64071"
                           yFract="0.97754064"
                           z3="2.74572"
                           zFract="0.33182804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5716"
                           xFract="0.17779822"
                           y3="1.61188"
                           yFract="0.18235518"
                           z3="4.3369"
                           zFract="0.52412666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06212"
                           xFract="0.00702776"
                           y3="0.03115"
                           yFract="0.00352406"
                           z3="5.43889"
                           zFract="0.65730527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2599"
                           xFract="0.14253498"
                           y3="1.39598"
                           yFract="0.15792998"
                           z3="6.95011"
                           zFract="0.83994049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.53261"
                           xFract="0.96531108"
                           y3="2.81531"
                           yFract="0.3185016"
                           z3="0.21785"
                           zFract="0.02632779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62253"
                           xFract="0.18356003"
                           y3="4.29479"
                           yFract="0.4858781"
                           z3="1.44036"
                           zFract="0.17407159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24391"
                           xFract="0.02759402"
                           y3="2.96778"
                           yFract="0.33575083"
                           z3="2.66091"
                           zFract="0.32157851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73798"
                           xFract="0.19662112"
                           y3="4.4445"
                           yFract="0.50281509"
                           z3="4.06211"
                           zFract="0.49091751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79494"
                           xFract="0.99498899"
                           y3="2.99299"
                           yFract="0.33860289"
                           z3="5.47425"
                           zFract="0.66157863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28888"
                           xFract="0.14581355"
                           y3="4.2713"
                           yFract="0.48322063"
                           z3="7.2819"
                           zFract="0.88003825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73606"
                           xFract="0.98832778"
                           y3="6.13817"
                           yFract="0.69442333"
                           z3="0.10835"
                           zFract="0.0130944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.64188"
                           xFract="0.18574914"
                           y3="7.87663"
                           yFract="0.89109876"
                           z3="1.13113"
                           zFract="0.13670027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10583"
                           xFract="0.01197276"
                           y3="6.03711"
                           yFract="0.68299022"
                           z3="2.6520"
                           zFract="0.32050172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58732"
                           xFract="0.17957666"
                           y3="7.31757"
                           yFract="0.82785119"
                           z3="3.93773"
                           zFract="0.47588583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12579"
                           xFract="0.01423087"
                           y3="5.67393"
                           yFract="0.64190294"
                           z3="5.51656"
                           zFract="0.66669191"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53145"
                           xFract="0.17325597"
                           y3="7.39729"
                           yFract="0.83687007"
                           z3="6.9802"
                           zFract="0.84357695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08693"
                           xFract="0.34923051"
                           y3="0.0646"
                           yFract="0.00730833"
                           z3="7.87437"
                           zFract="0.95163993"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5477"
                           xFract="0.51449031"
                           y3="1.52541"
                           yFract="0.17257266"
                           z3="1.28697"
                           zFract="0.15553397"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95716"
                           xFract="0.33454937"
                           y3="0.23306"
                           yFract="0.02636654"
                           z3="2.92163"
                           zFract="0.35308727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44973"
                           xFract="0.50340677"
                           y3="1.66805"
                           yFract="0.1887098"
                           z3="4.26546"
                           zFract="0.51549293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02423"
                           xFract="0.34213713"
                           y3="8.72058"
                           yFract="0.98657649"
                           z3="5.5129"
                           zFract="0.66624959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63457"
                           xFract="0.52431809"
                           y3="1.57586"
                           yFract="0.17828016"
                           z3="6.80404"
                           zFract="0.82228752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01657"
                           xFract="0.34127054"
                           y3="2.7915"
                           yFract="0.31580793"
                           z3="8.11868"
                           zFract="0.98116549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37886"
                           xFract="0.49538911"
                           y3="4.42273"
                           yFract="0.50035221"
                           z3="1.22485"
                           zFract="0.14802659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91143"
                           xFract="0.32937584"
                           y3="2.64811"
                           yFract="0.29958593"
                           z3="2.66457"
                           zFract="0.32202084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20441"
                           xFract="0.47565323"
                           y3="4.34263"
                           yFract="0.49129034"
                           z3="4.22027"
                           zFract="0.51003159"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80516"
                           xFract="0.31735331"
                           y3="2.90398"
                           yFract="0.32853301"
                           z3="5.72621"
                           zFract="0.69202871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27112"
                           xFract="0.48320027"
                           y3="4.55636"
                           yFract="0.51547003"
                           z3="6.96947"
                           zFract="0.8422802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92235"
                           xFract="0.33061125"
                           y3="6.04773"
                           yFract="0.68419168"
                           z3="0.06517"
                           zFract="0.00787598"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34733"
                           xFract="0.49182206"
                           y3="7.56773"
                           yFract="0.85615229"
                           z3="1.25624"
                           zFract="0.15182016"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94104"
                           xFract="0.33272568"
                           y3="5.85769"
                           yFract="0.66269208"
                           z3="2.55698"
                           zFract="0.30901828"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30762"
                           xFract="0.48732959"
                           y3="7.26447"
                           yFract="0.82184388"
                           z3="4.19432"
                           zFract="0.50689546"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77476"
                           xFract="0.3139141"
                           y3="5.91204"
                           yFract="0.6688408"
                           z3="5.56916"
                           zFract="0.67304877"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5161"
                           xFract="0.51091534"
                           y3="7.15266"
                           yFract="0.8091946"
                           z3="6.86109"
                           zFract="0.82918217"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18976"
                           xFract="0.70025981"
                           y3="0.07246"
                           yFract="0.00819754"
                           z3="0.01058"
                           zFract="0.00127862"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15235"
                           xFract="0.80915953"
                           y3="1.5168"
                           yFract="0.17159859"
                           z3="1.71046"
                           zFract="0.20671394"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84988"
                           xFract="0.66180852"
                           y3="8.75663"
                           yFract="0.9906549"
                           z3="2.99681"
                           zFract="0.36217298"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36572"
                           xFract="0.8332985"
                           y3="1.36116"
                           yFract="0.15399073"
                           z3="4.08329"
                           zFract="0.49347717"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89628"
                           xFract="0.66705784"
                           y3="8.77959"
                           yFract="0.99325241"
                           z3="5.53989"
                           zFract="0.66951141"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36783"
                           xFract="0.83353721"
                           y3="1.46725"
                           yFract="0.1659929"
                           z3="6.79856"
                           zFract="0.82162524"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97854"
                           xFract="0.67636408"
                           y3="2.85034"
                           yFract="0.32246461"
                           z3="8.2360"
                           zFract="0.99534394"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30046"
                           xFract="0.8259155"
                           y3="4.4752"
                           yFract="0.50628824"
                           z3="1.63451"
                           zFract="0.19753517"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66895"
                           xFract="0.64133955"
                           y3="3.1282"
                           yFract="0.35389946"
                           z3="2.9394"
                           zFract="0.35523482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3536"
                           xFract="0.83192734"
                           y3="4.57152"
                           yFract="0.51718512"
                           z3="3.98556"
                           zFract="0.48166622"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.09843"
                           xFract="0.68992747"
                           y3="3.08014"
                           yFract="0.34846234"
                           z3="5.38704"
                           zFract="0.65103905"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5398"
                           xFract="0.85299251"
                           y3="4.50838"
                           yFract="0.51004196"
                           z3="6.95392"
                           zFract="0.84040094"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08996"
                           xFract="0.68896924"
                           y3="5.72294"
                           yFract="0.64744754"
                           z3="8.14974"
                           zFract="0.98491918"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.14968"
                           xFract="0.80885746"
                           y3="7.30233"
                           yFract="0.82612706"
                           z3="1.49454"
                           zFract="0.18061939"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65362"
                           xFract="0.63960523"
                           y3="5.99401"
                           yFract="0.67811423"
                           z3="2.72652"
                           zFract="0.32950767"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36957"
                           xFract="0.83373406"
                           y3="7.16843"
                           yFract="0.81097869"
                           z3="4.15309"
                           zFract="0.5019127"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90868"
                           xFract="0.66846068"
                           y3="5.70808"
                           yFract="0.6457664"
                           z3="5.52585"
                           zFract="0.66781463"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3772"
                           xFract="0.83459725"
                           y3="7.14962"
                           yFract="0.80885068"
                           z3="6.65619"
                           zFract="0.80441943"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s4s5;;;s2s4s8;s8s9;;;s1;;s8s10;s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s9s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s17s18s28s30s34;s23s30s34s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s42;s7s13;s20s22s26s28s38s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.641">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47219"
                           xFract="0.95847564"
                           y3="8.81065"
                           yFract="0.99676629"
                           z3="0.09988"
                           zFract="0.01207078"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56409"
                           xFract="0.1769486"
                           y3="1.51728"
                           yFract="0.17165289"
                           z3="1.17429"
                           zFract="0.14191627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80069"
                           xFract="0.9956395"
                           y3="8.65485"
                           yFract="0.97914033"
                           z3="2.73469"
                           zFract="0.33049504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56154"
                           xFract="0.17666011"
                           y3="1.63087"
                           yFract="0.18450355"
                           z3="4.34521"
                           zFract="0.52513094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05226"
                           xFract="0.00591228"
                           y3="0.03558"
                           yFract="0.00402524"
                           z3="5.45161"
                           zFract="0.65884252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.27047"
                           xFract="0.14373079"
                           y3="1.37822"
                           yFract="0.15592076"
                           z3="6.93802"
                           zFract="0.83847938"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.53765"
                           xFract="0.96588126"
                           y3="2.81876"
                           yFract="0.3188919"
                           z3="0.2061"
                           zFract="0.02490777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63132"
                           xFract="0.18455446"
                           y3="4.30212"
                           yFract="0.48670736"
                           z3="1.44125"
                           zFract="0.17417915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23593"
                           xFract="0.02669123"
                           y3="2.95888"
                           yFract="0.33474396"
                           z3="2.66527"
                           zFract="0.32210543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74405"
                           xFract="0.19730783"
                           y3="4.46518"
                           yFract="0.50515466"
                           z3="4.07031"
                           zFract="0.4919085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79868"
                           xFract="0.9954121"
                           y3="2.98721"
                           yFract="0.33794899"
                           z3="5.4837"
                           zFract="0.66272069"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28652"
                           xFract="0.14554656"
                           y3="4.27845"
                           yFract="0.48402953"
                           z3="7.27988"
                           zFract="0.87979413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72754"
                           xFract="0.98736389"
                           y3="6.12927"
                           yFract="0.69341646"
                           z3="0.10036"
                           zFract="0.01212879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63936"
                           xFract="0.18546405"
                           y3="7.86239"
                           yFract="0.88948776"
                           z3="1.13516"
                           zFract="0.1371873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10563"
                           xFract="0.01195013"
                           y3="6.03342"
                           yFract="0.68257276"
                           z3="2.65633"
                           zFract="0.32102501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57474"
                           xFract="0.17815346"
                           y3="7.31221"
                           yFract="0.82724481"
                           z3="3.93655"
                           zFract="0.47574322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11304"
                           xFract="0.01278844"
                           y3="5.68837"
                           yFract="0.64353657"
                           z3="5.51054"
                           zFract="0.66596438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54007"
                           xFract="0.17423117"
                           y3="7.4061"
                           yFract="0.83786677"
                           z3="6.98141"
                           zFract="0.84372318"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08241"
                           xFract="0.34871915"
                           y3="0.07115"
                           yFract="0.00804934"
                           z3="7.88625"
                           zFract="0.95307566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54035"
                           xFract="0.51365879"
                           y3="1.50361"
                           yFract="0.17010638"
                           z3="1.2897"
                           zFract="0.1558639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95404"
                           xFract="0.3341964"
                           y3="0.23731"
                           yFract="0.02684735"
                           z3="2.93464"
                           zFract="0.35465956"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45043"
                           xFract="0.50348596"
                           y3="1.66848"
                           yFract="0.18875845"
                           z3="4.29555"
                           zFract="0.51912939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02503"
                           xFract="0.34222764"
                           y3="8.71514"
                           yFract="0.98596106"
                           z3="5.49399"
                           zFract="0.66396426"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63709"
                           xFract="0.52460318"
                           y3="1.55849"
                           yFract="0.17631506"
                           z3="6.80849"
                           zFract="0.82282531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00271"
                           xFract="0.33970253"
                           y3="2.78629"
                           yFract="0.31521851"
                           z3="8.12507"
                           zFract="0.98193774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37953"
                           xFract="0.49546491"
                           y3="4.43192"
                           yFract="0.50139189"
                           z3="1.21013"
                           zFract="0.14624764"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92351"
                           xFract="0.33074248"
                           y3="2.66833"
                           yFract="0.30187346"
                           z3="2.6753"
                           zFract="0.32331759"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21177"
                           xFract="0.47648589"
                           y3="4.33194"
                           yFract="0.49008096"
                           z3="4.22275"
                           zFract="0.51033131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80925"
                           xFract="0.31781602"
                           y3="2.89272"
                           yFract="0.32725915"
                           z3="5.72391"
                           zFract="0.69175075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26483"
                           xFract="0.48248867"
                           y3="4.5489"
                           yFract="0.51462607"
                           z3="6.96749"
                           zFract="0.84204091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91728"
                           xFract="0.33003767"
                           y3="6.04322"
                           yFract="0.68368145"
                           z3="0.05867"
                           zFract="0.00709044"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35264"
                           xFract="0.49242279"
                           y3="7.56827"
                           yFract="0.85621338"
                           z3="1.26207"
                           zFract="0.15252474"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94462"
                           xFract="0.3331307"
                           y3="5.85918"
                           yFract="0.66286064"
                           z3="2.5492"
                           zFract="0.30807804"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31931"
                           xFract="0.4886521"
                           y3="7.25552"
                           yFract="0.82083135"
                           z3="4.16916"
                           zFract="0.5038548"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7829"
                           xFract="0.31483499"
                           y3="5.91287"
                           yFract="0.6689347"
                           z3="5.57353"
                           zFract="0.6735769"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52735"
                           xFract="0.51218808"
                           y3="7.14479"
                           yFract="0.80830425"
                           z3="6.86235"
                           zFract="0.82933445"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.1853"
                           xFract="0.69975524"
                           y3="0.05783"
                           yFract="0.00654242"
                           z3="0.00768"
                           zFract="0.00092815"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15362"
                           xFract="0.8093032"
                           y3="1.52006"
                           yFract="0.1719674"
                           z3="1.7187"
                           zFract="0.20770977"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85456"
                           xFract="0.66233797"
                           y3="8.74368"
                           yFract="0.98918984"
                           z3="2.99921"
                           zFract="0.36246303"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36759"
                           xFract="0.83351005"
                           y3="1.38779"
                           yFract="0.15700343"
                           z3="4.09076"
                           zFract="0.49437994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88095"
                           xFract="0.66532353"
                           y3="8.79177"
                           yFract="0.99463036"
                           z3="5.5337"
                           zFract="0.66876333"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35905"
                           xFract="0.83254391"
                           y3="1.46174"
                           yFract="0.16536954"
                           z3="6.78415"
                           zFract="0.81988375"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98791"
                           xFract="0.67742412"
                           y3="2.84625"
                           yFract="0.3220019"
                           z3="8.23695"
                           zFract="0.99545875"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30239"
                           xFract="0.82613385"
                           y3="4.47322"
                           yFract="0.50606424"
                           z3="1.62982"
                           zFract="0.19696837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.6727"
                           xFract="0.64176379"
                           y3="3.13344"
                           yFract="0.35449228"
                           z3="2.95008"
                           zFract="0.35652553"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36505"
                           xFract="0.8332227"
                           y3="4.57209"
                           yFract="0.5172496"
                           z3="3.9803"
                           zFract="0.48103054"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0842"
                           xFract="0.6883176"
                           y3="3.0898"
                           yFract="0.3495552"
                           z3="5.39164"
                           zFract="0.65159497"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53454"
                           xFract="0.85239744"
                           y3="4.51531"
                           yFract="0.51082597"
                           z3="6.95244"
                           zFract="0.84022208"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08578"
                           xFract="0.68849635"
                           y3="5.72947"
                           yFract="0.64818629"
                           z3="8.15442"
                           zFract="0.98548477"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.13798"
                           xFract="0.80753382"
                           y3="7.27752"
                           yFract="0.82332026"
                           z3="1.49567"
                           zFract="0.18075596"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65355"
                           xFract="0.63959731"
                           y3="5.9946"
                           yFract="0.67818098"
                           z3="2.7128"
                           zFract="0.32784957"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37368"
                           xFract="0.83419903"
                           y3="7.15358"
                           yFract="0.80929868"
                           z3="4.14013"
                           zFract="0.50034644"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90654"
                           xFract="0.66821857"
                           y3="5.70851"
                           yFract="0.64581505"
                           z3="5.51192"
                           zFract="0.66613115"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39272"
                           xFract="0.83635306"
                           y3="7.15435"
                           yFract="0.80938579"
                           z3="6.66579"
                           zFract="0.80557961"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s4s5;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s17s18s28s30s34;s23s30s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11;s24s42;s7s13;s20s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.642">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47133"
                           xFract="0.95837835"
                           y3="8.83119"
                           yFract="0.99909002"
                           z3="0.10487"
                           zFract="0.01267384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58285"
                           xFract="0.17907096"
                           y3="1.5201"
                           yFract="0.17197192"
                           z3="1.17794"
                           zFract="0.14235739"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79187"
                           xFract="0.99464167"
                           y3="8.67025"
                           yFract="0.98088256"
                           z3="2.72356"
                           zFract="0.32914994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55019"
                           xFract="0.17537607"
                           y3="1.64865"
                           yFract="0.18651504"
                           z3="4.35258"
                           zFract="0.52602163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04194"
                           xFract="0.00474476"
                           y3="0.03873"
                           yFract="0.0043816"
                           z3="5.46397"
                           zFract="0.66033626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.28105"
                           xFract="0.14492772"
                           y3="1.36067"
                           yFract="0.15393529"
                           z3="6.92608"
                           zFract="0.8370364"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.54329"
                           xFract="0.96651933"
                           y3="2.8224"
                           yFract="0.3193037"
                           z3="0.19392"
                           zFract="0.02343578"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63982"
                           xFract="0.18551609"
                           y3="4.30994"
                           yFract="0.48759205"
                           z3="1.44076"
                           zFract="0.17411993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22652"
                           xFract="0.02562666"
                           y3="2.94925"
                           yFract="0.3336545"
                           z3="2.67108"
                           zFract="0.32280759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74869"
                           xFract="0.19783276"
                           y3="4.48515"
                           yFract="0.50741391"
                           z3="4.07829"
                           zFract="0.4928729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80248"
                           xFract="0.995842"
                           y3="2.98193"
                           yFract="0.33735165"
                           z3="5.49302"
                           zFract="0.66384703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28431"
                           xFract="0.14529654"
                           y3="4.2863"
                           yFract="0.48491761"
                           z3="7.27691"
                           zFract="0.8794352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72001"
                           xFract="0.98651201"
                           y3="6.11966"
                           yFract="0.69232926"
                           z3="0.09276"
                           zFract="0.01121031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6366"
                           xFract="0.1851518"
                           y3="7.84672"
                           yFract="0.88771498"
                           z3="1.14055"
                           zFract="0.1378387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10592"
                           xFract="0.01198294"
                           y3="6.02886"
                           yFract="0.68205688"
                           z3="2.66019"
                           zFract="0.3214915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56215"
                           xFract="0.17672912"
                           y3="7.3072"
                           yFract="0.82667801"
                           z3="3.93656"
                           zFract="0.47574443"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1013"
                           xFract="0.01146027"
                           y3="5.70377"
                           yFract="0.6452788"
                           z3="5.50385"
                           zFract="0.66515587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54691"
                           xFract="0.17500499"
                           y3="7.41517"
                           yFract="0.83889287"
                           z3="6.98169"
                           zFract="0.84375702"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07897"
                           xFract="0.34832998"
                           y3="0.07867"
                           yFract="0.00890009"
                           z3="7.89941"
                           zFract="0.95466609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53283"
                           xFract="0.51280804"
                           y3="1.48052"
                           yFract="0.16749416"
                           z3="1.29291"
                           zFract="0.15625184"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95137"
                           xFract="0.33389434"
                           y3="0.24078"
                           yFract="0.02723992"
                           z3="2.94706"
                           zFract="0.35616055"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45087"
                           xFract="0.50353574"
                           y3="1.66779"
                           yFract="0.18868039"
                           z3="4.32633"
                           zFract="0.52284924"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02554"
                           xFract="0.34228533"
                           y3="8.71047"
                           yFract="0.98543273"
                           z3="5.47473"
                           zFract="0.66163664"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63953"
                           xFract="0.52487922"
                           y3="1.54066"
                           yFract="0.17429792"
                           z3="6.81269"
                           zFract="0.82333289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98912"
                           xFract="0.33816507"
                           y3="2.78144"
                           yFract="0.31466982"
                           z3="8.13219"
                           zFract="0.98279821"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38045"
                           xFract="0.49556899"
                           y3="4.44051"
                           yFract="0.50236369"
                           z3="1.19546"
                           zFract="0.14447473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93663"
                           xFract="0.33222677"
                           y3="2.69045"
                           yFract="0.30437594"
                           z3="2.68647"
                           zFract="0.32466751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21877"
                           xFract="0.47727781"
                           y3="4.32209"
                           yFract="0.48896661"
                           z3="4.22573"
                           zFract="0.51069145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81409"
                           xFract="0.31836358"
                           y3="2.88248"
                           yFract="0.32610067"
                           z3="5.72202"
                           zFract="0.69152233"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25902"
                           xFract="0.48183137"
                           y3="4.54044"
                           yFract="0.51366897"
                           z3="6.9650"
                           zFract="0.84173999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91162"
                           xFract="0.32939734"
                           y3="6.03787"
                           yFract="0.6830762"
                           z3="0.05207"
                           zFract="0.00629281"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35856"
                           xFract="0.49309253"
                           y3="7.56904"
                           yFract="0.85630049"
                           z3="1.26836"
                           zFract="0.1532849"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94901"
                           xFract="0.33362734"
                           y3="5.8620"
                           yFract="0.66317967"
                           z3="2.5417"
                           zFract="0.30717165"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3310"
                           xFract="0.48997461"
                           y3="7.24634"
                           yFract="0.8197928"
                           z3="4.14383"
                           zFract="0.5007936"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79134"
                           xFract="0.31578982"
                           y3="5.9137"
                           yFract="0.6690286"
                           z3="5.57853"
                           zFract="0.67418116"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53889"
                           xFract="0.51349362"
                           y3="7.13771"
                           yFract="0.80750327"
                           z3="6.86382"
                           zFract="0.8295121"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.17822"
                           xFract="0.69895427"
                           y3="0.04252"
                           yFract="0.00481037"
                           z3="0.00422"
                           zFract="0.00051"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15525"
                           xFract="0.80948761"
                           y3="1.5235"
                           yFract="0.17235657"
                           z3="1.72664"
                           zFract="0.20866934"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85838"
                           xFract="0.66277014"
                           y3="8.73057"
                           yFract="0.98770668"
                           z3="3.00098"
                           zFract="0.36267694"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36991"
                           xFract="0.83377252"
                           y3="1.41563"
                           yFract="0.16015303"
                           z3="4.09899"
                           zFract="0.49537456"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8655"
                           xFract="0.66357564"
                           y3="8.80353"
                           yFract="0.99596079"
                           z3="5.52708"
                           zFract="0.66796328"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35052"
                           xFract="0.83157889"
                           y3="1.45649"
                           yFract="0.1647756"
                           z3="6.76887"
                           zFract="0.81803712"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.99773"
                           xFract="0.67853508"
                           y3="2.84378"
                           yFract="0.32172247"
                           z3="8.2381"
                           zFract="0.99559773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30449"
                           xFract="0.82637143"
                           y3="4.47093"
                           yFract="0.50580517"
                           z3="1.62368"
                           zFract="0.19622633"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67761"
                           xFract="0.64231927"
                           y3="3.13818"
                           yFract="0.35502852"
                           z3="2.95913"
                           zFract="0.35761925"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3776"
                           xFract="0.83464251"
                           y3="4.57237"
                           yFract="0.51728128"
                           z3="3.97534"
                           zFract="0.48043111"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.06965"
                           xFract="0.68667153"
                           y3="3.09986"
                           yFract="0.3506933"
                           z3="5.39745"
                           zFract="0.65229713"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52948"
                           xFract="0.85182499"
                           y3="4.52068"
                           yFract="0.51143349"
                           z3="6.9506"
                           zFract="0.83999971"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08005"
                           xFract="0.6878481"
                           y3="5.73701"
                           yFract="0.64903931"
                           z3="8.16054"
                           zFract="0.98622439"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1265"
                           xFract="0.80623507"
                           y3="7.25269"
                           yFract="0.82051119"
                           z3="1.49677"
                           zFract="0.1808889"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65302"
                           xFract="0.63953735"
                           y3="5.99388"
                           yFract="0.67809952"
                           z3="2.6992"
                           zFract="0.32620597"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3779"
                           xFract="0.83467645"
                           y3="7.13909"
                           yFract="0.8076594"
                           z3="4.1273"
                           zFract="0.4987959"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90367"
                           xFract="0.66789388"
                           y3="5.70871"
                           yFract="0.64583767"
                           z3="5.49726"
                           zFract="0.66435945"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40862"
                           xFract="0.83815186"
                           y3="7.16057"
                           yFract="0.81008947"
                           z3="6.67593"
                           zFract="0.80680506"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s4s5;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s18s28s30s34;s23s30s35;s20;s7s20s37;s32s34;s11s38;s34s36s39;s11s40;s24s42;s7s13;s20s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s1s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.643">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47222"
                           xFract="0.95847904"
                           y3="0.0127"
                           yFract="0.00143678"
                           z3="0.10979"
                           zFract="0.01326843"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60058"
                           xFract="0.18107679"
                           y3="1.52154"
                           yFract="0.17213483"
                           z3="1.18196"
                           zFract="0.14284322"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7830"
                           xFract="0.99363819"
                           y3="8.68678"
                           yFract="0.98275263"
                           z3="2.71244"
                           zFract="0.32780606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53765"
                           xFract="0.17395739"
                           y3="1.66499"
                           yFract="0.18836362"
                           z3="4.35878"
                           zFract="0.52677092"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03119"
                           xFract="0.00352859"
                           y3="0.04053"
                           yFract="0.00458524"
                           z3="5.47574"
                           zFract="0.6617587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29162"
                           xFract="0.14612353"
                           y3="1.34348"
                           yFract="0.15199055"
                           z3="6.91445"
                           zFract="0.83563088"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.54953"
                           xFract="0.96722527"
                           y3="2.82612"
                           yFract="0.31972456"
                           z3="0.1814"
                           zFract="0.0219227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64781"
                           xFract="0.18642001"
                           y3="4.31805"
                           yFract="0.48850955"
                           z3="1.43898"
                           zFract="0.17390481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2159"
                           xFract="0.02442519"
                           y3="2.93905"
                           yFract="0.33250055"
                           z3="2.67817"
                           zFract="0.32366443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75181"
                           xFract="0.19818574"
                           y3="4.50421"
                           yFract="0.5095702"
                           z3="4.08597"
                           zFract="0.49380105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80624"
                           xFract="0.99626738"
                           y3="2.97735"
                           yFract="0.3368335"
                           z3="5.50226"
                           zFract="0.66496371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2823"
                           xFract="0.14506914"
                           y3="4.29482"
                           yFract="0.4858815"
                           z3="7.27293"
                           zFract="0.8789542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71363"
                           xFract="0.98579023"
                           y3="6.10942"
                           yFract="0.69117079"
                           z3="0.08567"
                           zFract="0.01035346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63358"
                           xFract="0.18481014"
                           y3="7.82976"
                           yFract="0.88579626"
                           z3="1.14731"
                           zFract="0.13865567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10672"
                           xFract="0.01207345"
                           y3="6.0234"
                           yFract="0.68143918"
                           z3="2.66344"
                           zFract="0.32188427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54964"
                           xFract="0.17531384"
                           y3="7.3026"
                           yFract="0.82615761"
                           z3="3.93777"
                           zFract="0.47589066"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09071"
                           xFract="0.0102622"
                           y3="5.72001"
                           yFract="0.64711606"
                           z3="5.49656"
                           zFract="0.66427485"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55188"
                           xFract="0.17556726"
                           y3="7.42443"
                           yFract="0.83994048"
                           z3="6.9810"
                           zFract="0.84367363"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07666"
                           xFract="0.34806864"
                           y3="0.08699"
                           yFract="0.00984135"
                           z3="7.91368"
                           zFract="0.95639066"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52522"
                           xFract="0.5119471"
                           y3="1.45639"
                           yFract="0.16476429"
                           z3="1.2966"
                           zFract="0.15669778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94913"
                           xFract="0.33364092"
                           y3="0.24355"
                           yFract="0.02755329"
                           z3="2.95885"
                           zFract="0.35758541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45105"
                           xFract="0.50355611"
                           y3="1.66603"
                           yFract="0.18848127"
                           z3="4.35736"
                           zFract="0.52659931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0258"
                           xFract="0.34231475"
                           y3="8.70652"
                           yFract="0.98498586"
                           z3="5.45542"
                           zFract="0.65930297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64181"
                           xFract="0.52513716"
                           y3="1.52263"
                           yFract="0.17225815"
                           z3="6.8168"
                           zFract="0.8238296"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97604"
                           xFract="0.3366853"
                           y3="2.77707"
                           yFract="0.31417543"
                           z3="8.13984"
                           zFract="0.98372273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38165"
                           xFract="0.49570475"
                           y3="4.44835"
                           yFract="0.50325065"
                           z3="1.18095"
                           zFract="0.14272115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95074"
                           xFract="0.33382306"
                           y3="2.71422"
                           yFract="0.30706509"
                           z3="2.69805"
                           zFract="0.32606699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22521"
                           xFract="0.47800638"
                           y3="4.31327"
                           yFract="0.48796878"
                           z3="4.22921"
                           zFract="0.51111201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81968"
                           xFract="0.31899599"
                           y3="2.87344"
                           yFract="0.32507796"
                           z3="5.72069"
                           zFract="0.6913616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25379"
                           xFract="0.48123969"
                           y3="4.53101"
                           yFract="0.51260214"
                           z3="6.96201"
                           zFract="0.84137864"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90546"
                           xFract="0.32870045"
                           y3="6.0318"
                           yFract="0.68238949"
                           z3="0.04538"
                           zFract="0.0054843"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36494"
                           xFract="0.49381431"
                           y3="7.57004"
                           yFract="0.85641362"
                           z3="1.27502"
                           zFract="0.15408978"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95418"
                           xFract="0.33421224"
                           y3="5.86615"
                           yFract="0.66364917"
                           z3="2.53459"
                           zFract="0.30631238"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34244"
                           xFract="0.49126884"
                           y3="7.23706"
                           yFract="0.81874294"
                           z3="4.11863"
                           zFract="0.49774811"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80006"
                           xFract="0.31677634"
                           y3="5.91466"
                           yFract="0.66913721"
                           z3="5.58416"
                           zFract="0.67486156"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55057"
                           xFract="0.514815"
                           y3="7.13156"
                           yFract="0.80680751"
                           z3="6.86548"
                           zFract="0.82971272"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.16869"
                           xFract="0.69787612"
                           y3="0.02663"
                           yFract="0.0030127"
                           z3="0.00026"
                           zFract="0.00003142"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15716"
                           xFract="0.80970369"
                           y3="1.52707"
                           yFract="0.17276045"
                           z3="1.73412"
                           zFract="0.20957332"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86148"
                           xFract="0.66312085"
                           y3="8.71757"
                           yFract="0.98623597"
                           z3="3.00214"
                           zFract="0.36281713"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37259"
                           xFract="0.83407571"
                           y3="1.44441"
                           yFract="0.16340897"
                           z3="4.10786"
                           zFract="0.49644652"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85014"
                           xFract="0.66183793"
                           y3="8.81457"
                           yFract="0.99720977"
                           z3="5.51999"
                           zFract="0.66710644"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34222"
                           xFract="0.8306399"
                           y3="1.45155"
                           yFract="0.16421673"
                           z3="6.75293"
                           zFract="0.81611073"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.00784"
                           xFract="0.67967884"
                           y3="2.84284"
                           yFract="0.32161612"
                           z3="8.23948"
                           zFract="0.99576451"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30678"
                           xFract="0.8266305"
                           y3="4.46831"
                           yFract="0.50550876"
                           z3="1.61612"
                           zFract="0.19531268"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68362"
                           xFract="0.64299919"
                           y3="3.14227"
                           yFract="0.35549123"
                           z3="2.9664"
                           zFract="0.35849785"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39113"
                           xFract="0.83617318"
                           y3="4.57226"
                           yFract="0.51726883"
                           z3="3.97074"
                           zFract="0.47987518"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.05495"
                           xFract="0.68500849"
                           y3="3.11034"
                           yFract="0.35187893"
                           z3="5.40451"
                           zFract="0.65315035"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52459"
                           xFract="0.85127178"
                           y3="4.52445"
                           yFract="0.51185999"
                           z3="6.94839"
                           zFract="0.83973262"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0728"
                           xFract="0.6870279"
                           y3="5.74544"
                           yFract="0.64999301"
                           z3="8.16792"
                           zFract="0.98711628"/>
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                           id="a50"
                           x3="7.1156"
                           xFract="0.80500193"
                           y3="7.22823"
                           yFract="0.81774398"
                           z3="1.49768"
                           zFract="0.18099887"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6520"
                           xFract="0.63942196"
                           y3="5.99158"
                           yFract="0.67783932"
                           z3="2.68587"
                           zFract="0.324595"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38218"
                           xFract="0.83516065"
                           y3="7.12515"
                           yFract="0.80608234"
                           z3="4.11474"
                           zFract="0.49727799"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90016"
                           xFract="0.66749679"
                           y3="5.70875"
                           yFract="0.6458422"
                           z3="5.48204"
                           zFract="0.66252007"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42458"
                           xFract="0.83995745"
                           y3="7.16829"
                           yFract="0.81096285"
                           z3="6.6864"
                           zFract="0.80807039"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12s16;;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s18s28s30s34;s23s30s35;s1s20;s1s7s20s37;s32s34;s11s38;s34s36s39;s11s40;s24s42;s7s13;s20s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s3s13s39;s26s28s32s34s44s46s50;s3s39s41s46s50s51;s28s30s34s36s46s47s48s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.644">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47476"
                           xFract="0.95876639"
                           y3="0.0335"
                           yFract="0.00378992"
                           z3="0.11468"
                           zFract="0.0138594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61706"
                           xFract="0.1829412"
                           y3="1.52153"
                           yFract="0.1721337"
                           z3="1.18652"
                           zFract="0.1433943"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77412"
                           xFract="0.99263358"
                           y3="8.70426"
                           yFract="0.98473018"
                           z3="2.70145"
                           zFract="0.32647789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52404"
                           xFract="0.17241766"
                           y3="1.67965"
                           yFract="0.19002213"
                           z3="4.36359"
                           zFract="0.52735222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02004"
                           xFract="0.00226716"
                           y3="0.0409"
                           yFract="0.0046271"
                           z3="5.48668"
                           zFract="0.66308083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30214"
                           xFract="0.14731368"
                           y3="1.3268"
                           yFract="0.15010351"
                           z3="6.90329"
                           zFract="0.83428216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.55636"
                           xFract="0.96799796"
                           y3="2.82979"
                           yFract="0.32013975"
                           z3="0.16865"
                           zFract="0.02038183"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65507"
                           xFract="0.18724135"
                           y3="4.32625"
                           yFract="0.48943723"
                           z3="1.4360"
                           zFract="0.17354467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20431"
                           xFract="0.023114"
                           y3="2.9285"
                           yFract="0.33130701"
                           z3="2.68633"
                           zFract="0.32465059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75337"
                           xFract="0.19836222"
                           y3="4.5222"
                           yFract="0.51160545"
                           z3="4.09326"
                           zFract="0.49468207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80989"
                           xFract="0.99668031"
                           y3="2.97363"
                           yFract="0.33641265"
                           z3="5.51148"
                           zFract="0.66607798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28053"
                           xFract="0.1448689"
                           y3="4.30397"
                           yFract="0.48691665"
                           z3="7.2679"
                           zFract="0.87834631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70852"
                           xFract="0.98521212"
                           y3="6.09864"
                           yFract="0.68995123"
                           z3="0.07924"
                           zFract="0.00957638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.63028"
                           xFract="0.18443681"
                           y3="7.81164"
                           yFract="0.88374631"
                           z3="1.15542"
                           zFract="0.13963578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10806"
                           xFract="0.01222504"
                           y3="6.01704"
                           yFract="0.68071966"
                           z3="2.6659"
                           zFract="0.32218157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5373"
                           xFract="0.1739178"
                           y3="7.29852"
                           yFract="0.82569603"
                           z3="3.94017"
                           zFract="0.47618071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08141"
                           xFract="0.00921007"
                           y3="5.73694"
                           yFract="0.64903139"
                           z3="5.4888"
                           zFract="0.66333704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55495"
                           xFract="0.17591457"
                           y3="7.43383"
                           yFract="0.84100392"
                           z3="6.97937"
                           zFract="0.84347664"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07552"
                           xFract="0.34793967"
                           y3="0.0959"
                           yFract="0.01084936"
                           z3="7.92893"
                           zFract="0.95823366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51761"
                           xFract="0.51108617"
                           y3="1.43148"
                           yFract="0.16194617"
                           z3="1.30072"
                           zFract="0.1571957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94727"
                           xFract="0.33343049"
                           y3="0.24567"
                           yFract="0.02779313"
                           z3="2.96992"
                           zFract="0.35892325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45098"
                           xFract="0.50354819"
                           y3="1.66325"
                           yFract="0.18816677"
                           z3="4.38813"
                           zFract="0.53031795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02584"
                           xFract="0.34231927"
                           y3="8.70317"
                           yFract="0.98460687"
                           z3="5.4363"
                           zFract="0.65699226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64387"
                           xFract="0.52537021"
                           y3="1.50466"
                           yFract="0.17022517"
                           z3="6.82105"
                           zFract="0.82434322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96373"
                           xFract="0.33529265"
                           y3="2.77329"
                           yFract="0.31374779"
                           z3="8.14778"
                           zFract="0.9846823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38312"
                           xFract="0.49587105"
                           y3="4.45532"
                           yFract="0.50403918"
                           z3="1.16674"
                           zFract="0.14100384"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96574"
                           xFract="0.33552004"
                           y3="2.73934"
                           yFract="0.30990696"
                           z3="2.70996"
                           zFract="0.32750635"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23093"
                           xFract="0.47865349"
                           y3="4.30567"
                           yFract="0.48710898"
                           z3="4.23322"
                           zFract="0.51159663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82598"
                           xFract="0.31970872"
                           y3="2.86573"
                           yFract="0.32420571"
                           z3="5.72009"
                           zFract="0.69128909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24925"
                           xFract="0.48072607"
                           y3="4.52067"
                           yFract="0.51143235"
                           z3="6.95853"
                           zFract="0.84095807"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8989"
                           xFract="0.3279583"
                           y3="6.02513"
                           yFract="0.6816349"
                           z3="0.03861"
                           zFract="0.00466613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37165"
                           xFract="0.49457343"
                           y3="7.57123"
                           yFract="0.85654825"
                           z3="1.28194"
                           zFract="0.15492608"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9601"
                           xFract="0.33488198"
                           y3="5.87162"
                           yFract="0.664268"
                           z3="2.52793"
                           zFract="0.3055075"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35341"
                           xFract="0.4925099"
                           y3="7.22777"
                           yFract="0.81769194"
                           z3="4.09391"
                           zFract="0.49476063"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80906"
                           xFract="0.31779452"
                           y3="5.91583"
                           yFract="0.66926957"
                           z3="5.59037"
                           zFract="0.67561206"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56223"
                           xFract="0.51613412"
                           y3="7.12646"
                           yFract="0.80623054"
                           z3="6.86729"
                           zFract="0.82993146"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.15693"
                           xFract="0.69654569"
                           y3="0.01029"
                           yFract="0.00116413"
                           z3="8.27036"
                           zFract="0.99949645"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15923"
                           xFract="0.80993788"
                           y3="1.53076"
                           yFract="0.17317791"
                           z3="1.74103"
                           zFract="0.21040841"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86401"
                           xFract="0.66340707"
                           y3="8.70495"
                           yFract="0.98480824"
                           z3="3.00271"
                           zFract="0.36288601"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37554"
                           xFract="0.83440945"
                           y3="1.47384"
                           yFract="0.16673844"
                           z3="4.11725"
                           zFract="0.49758133"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83511"
                           xFract="0.66013756"
                           y3="8.82456"
                           yFract="0.99833996"
                           z3="5.51242"
                           zFract="0.66619158"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33413"
                           xFract="0.82972466"
                           y3="1.44697"
                           yFract="0.16369858"
                           z3="6.73656"
                           zFract="0.81413237"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.01806"
                           xFract="0.68083505"
                           y3="2.84332"
                           yFract="0.32167043"
                           z3="8.2411"
                           zFract="0.99596029"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30923"
                           xFract="0.82690767"
                           y3="4.46533"
                           yFract="0.50517163"
                           z3="1.60719"
                           zFract="0.19423347"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.69064"
                           xFract="0.64379338"
                           y3="3.14559"
                           yFract="0.35586683"
                           z3="2.97177"
                           zFract="0.35914683"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40553"
                           xFract="0.83780228"
                           y3="4.57166"
                           yFract="0.51720095"
                           z3="3.96657"
                           zFract="0.47937123"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.04026"
                           xFract="0.68334658"
                           y3="3.12124"
                           yFract="0.35311207"
                           z3="5.41289"
                           zFract="0.6541631"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51981"
                           xFract="0.85073101"
                           y3="4.52666"
                           yFract="0.51211001"
                           z3="6.94578"
                           zFract="0.8394172"/>
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                           id="a49"
                           x3="6.06414"
                           xFract="0.68604817"
                           y3="5.75462"
                           yFract="0.65103156"
                           z3="8.17637"
                           zFract="0.98813749"/>
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                           id="a50"
                           x3="7.10561"
                           xFract="0.80387174"
                           y3="7.20454"
                           yFract="0.81506389"
                           z3="1.49829"
                           zFract="0.18107259"/>
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                           id="a51"
                           x3="5.65043"
                           xFract="0.63924434"
                           y3="5.98743"
                           yFract="0.67736982"
                           z3="2.67297"
                           zFract="0.323036"/>
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                           id="a52"
                           x3="7.38645"
                           xFract="0.83564372"
                           y3="7.11199"
                           yFract="0.80459352"
                           z3="4.10259"
                           zFract="0.49580963"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89613"
                           xFract="0.66704087"
                           y3="5.70868"
                           yFract="0.64583428"
                           z3="5.46644"
                           zFract="0.66063477"/>
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                           id="a54"
                           x3="7.44027"
                           xFract="0.84173249"
                           y3="7.17747"
                           yFract="0.8120014"
                           z3="6.69702"
                           zFract="0.80935385"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12s16;;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s18s28s30s34;s23s30s35;s24;s1s7s20;s32s34;s11s38;s34s36s39;s11s37s40;s24s42;s7s13;s20s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s3s13s39;s26s32s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.645">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47884"
                           xFract="0.95922797"
                           y3="0.05424"
                           yFract="0.00613628"
                           z3="0.11956"
                           zFract="0.01444916"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63208"
                           xFract="0.18464044"
                           y3="1.52005"
                           yFract="0.17196627"
                           z3="1.1918"
                           zFract="0.14403241"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76531"
                           xFract="0.99163689"
                           y3="8.7225"
                           yFract="0.98679371"
                           z3="2.69072"
                           zFract="0.32518114"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50954"
                           xFract="0.17077725"
                           y3="1.69244"
                           yFract="0.19146909"
                           z3="4.36681"
                           zFract="0.52774136"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00854"
                           xFract="0.00096615"
                           y3="0.0398"
                           yFract="0.00450265"
                           z3="5.49656"
                           zFract="0.66427485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3126"
                           xFract="0.14849704"
                           y3="1.31077"
                           yFract="0.14829001"
                           z3="6.89272"
                           zFract="0.83300475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.56377"
                           xFract="0.96883627"
                           y3="2.83329"
                           yFract="0.32053571"
                           z3="0.15578"
                           zFract="0.01882645"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66139"
                           xFract="0.18795634"
                           y3="4.33436"
                           yFract="0.49035473"
                           z3="1.43194"
                           zFract="0.17305401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19198"
                           xFract="0.02171908"
                           y3="2.91777"
                           yFract="0.3300931"
                           z3="2.69534"
                           zFract="0.32573948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75335"
                           xFract="0.19835996"
                           y3="4.53896"
                           yFract="0.51350154"
                           z3="4.10007"
                           zFract="0.49550508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81336"
                           xFract="0.99707288"
                           y3="2.97094"
                           yFract="0.33610833"
                           z3="5.52077"
                           zFract="0.6672007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27908"
                           xFract="0.14470485"
                           y3="4.31369"
                           yFract="0.4880163"
                           z3="7.26181"
                           zFract="0.87761032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7048"
                           xFract="0.98479127"
                           y3="6.08741"
                           yFract="0.68868075"
                           z3="0.07359"
                           zFract="0.00889356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.62669"
                           xFract="0.18403066"
                           y3="7.79254"
                           yFract="0.88158549"
                           z3="1.1648"
                           zFract="0.14076938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10999"
                           xFract="0.01244339"
                           y3="6.00978"
                           yFract="0.67989832"
                           z3="2.66745"
                           zFract="0.32236889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52522"
                           xFract="0.17255116"
                           y3="7.29503"
                           yFract="0.8253012"
                           z3="3.94375"
                           zFract="0.47661336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07349"
                           xFract="0.00831407"
                           y3="5.7544"
                           yFract="0.65100667"
                           z3="5.48069"
                           zFract="0.66235692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55613"
                           xFract="0.17604807"
                           y3="7.44334"
                           yFract="0.8420798"
                           z3="6.97682"
                           zFract="0.84316847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07552"
                           xFract="0.34793967"
                           y3="0.10516"
                           yFract="0.01189696"
                           z3="7.94499"
                           zFract="0.96017456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51011"
                           xFract="0.51023768"
                           y3="1.4061"
                           yFract="0.15907488"
                           z3="1.30526"
                           zFract="0.15774437"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94575"
                           xFract="0.33325853"
                           y3="0.24722"
                           yFract="0.02796849"
                           z3="2.98019"
                           zFract="0.36016441"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45067"
                           xFract="0.50351312"
                           y3="1.65958"
                           yFract="0.18775157"
                           z3="4.41813"
                           zFract="0.53394353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02568"
                           xFract="0.34230117"
                           y3="8.70036"
                           yFract="0.98428897"
                           z3="5.41766"
                           zFract="0.65473957"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64564"
                           xFract="0.52557046"
                           y3="1.48702"
                           yFract="0.16822952"
                           z3="6.82563"
                           zFract="0.82489673"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95239"
                           xFract="0.33400973"
                           y3="2.77021"
                           yFract="0.31339935"
                           z3="8.15582"
                           zFract="0.98565396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38486"
                           xFract="0.4960679"
                           y3="4.46128"
                           yFract="0.50471345"
                           z3="1.15298"
                           zFract="0.1393409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98151"
                           xFract="0.33730413"
                           y3="2.76547"
                           yFract="0.3128631"
                           z3="2.72212"
                           zFract="0.32897592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23578"
                           xFract="0.47920218"
                           y3="4.29943"
                           yFract="0.48640303"
                           z3="4.23774"
                           zFract="0.51214289"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83293"
                           xFract="0.32049498"
                           y3="2.85945"
                           yFract="0.32349524"
                           z3="5.7203"
                           zFract="0.69131447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24547"
                           xFract="0.48029843"
                           y3="4.5095"
                           yFract="0.51016867"
                           z3="6.95457"
                           zFract="0.84047949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89202"
                           xFract="0.32717995"
                           y3="6.01798"
                           yFract="0.680826"
                           z3="0.03174"
                           zFract="0.00383587"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37853"
                           xFract="0.49535177"
                           y3="7.57257"
                           yFract="0.85669985"
                           z3="1.28899"
                           zFract="0.15577809"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96671"
                           xFract="0.33562978"
                           y3="5.87837"
                           yFract="0.66503165"
                           z3="2.52183"
                           zFract="0.3047703"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36366"
                           xFract="0.4936695"
                           y3="7.21859"
                           yFract="0.81665339"
                           z3="4.07001"
                           zFract="0.49187224"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81832"
                           xFract="0.31884213"
                           y3="5.91734"
                           yFract="0.6694404"
                           z3="5.59714"
                           zFract="0.67643023"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57371"
                           xFract="0.51743287"
                           y3="7.12251"
                           yFract="0.80578367"
                           z3="6.86924"
                           zFract="0.83016712"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.14324"
                           xFract="0.69499691"
                           y3="8.83286"
                           yFract="0.99927895"
                           z3="8.26552"
                           zFract="0.99891152"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16137"
                           xFract="0.81017998"
                           y3="1.53452"
                           yFract="0.17360329"
                           z3="1.74724"
                           zFract="0.21115891"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86614"
                           xFract="0.66364804"
                           y3="8.69299"
                           yFract="0.98345518"
                           z3="3.00269"
                           zFract="0.3628836"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37863"
                           xFract="0.83475903"
                           y3="1.50363"
                           yFract="0.17010864"
                           z3="4.12702"
                           zFract="0.49876206"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82065"
                           xFract="0.65850167"
                           y3="8.83322"
                           yFract="0.99931968"
                           z3="5.50435"
                           zFract="0.6652163"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32621"
                           xFract="0.82882865"
                           y3="1.44278"
                           yFract="0.16322456"
                           z3="6.72004"
                           zFract="0.81213588"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02821"
                           xFract="0.68198334"
                           y3="2.84508"
                           yFract="0.32186954"
                           z3="8.24295"
                           zFract="0.99618387"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31187"
                           xFract="0.82720634"
                           y3="4.46197"
                           yFract="0.50479151"
                           z3="1.59694"
                           zFract="0.19299472"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.69859"
                           xFract="0.64469278"
                           y3="3.14802"
                           yFract="0.35614174"
                           z3="2.97519"
                           zFract="0.35956014"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42062"
                           xFract="0.83950944"
                           y3="4.57048"
                           yFract="0.51706746"
                           z3="3.96286"
                           zFract="0.47892286"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.02576"
                           xFract="0.68170617"
                           y3="3.13255"
                           yFract="0.35439159"
                           z3="5.4226"
                           zFract="0.65533658"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51509"
                           xFract="0.85019702"
                           y3="4.52739"
                           yFract="0.5121926"
                           z3="6.94276"
                           zFract="0.83905222"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05418"
                           xFract="0.68492138"
                           y3="5.76437"
                           yFract="0.6521346"
                           z3="8.18564"
                           zFract="0.98925779"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0969"
                           xFract="0.80288636"
                           y3="7.18204"
                           yFract="0.81251842"
                           z3="1.49846"
                           zFract="0.18109314"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64826"
                           xFract="0.63899885"
                           y3="5.98115"
                           yFract="0.67665935"
                           z3="2.66065"
                           zFract="0.32154709"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39063"
                           xFract="0.83611662"
                           y3="7.0998"
                           yFract="0.80321444"
                           z3="4.09098"
                           zFract="0.49440653"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89171"
                           xFract="0.66654083"
                           y3="5.70857"
                           yFract="0.64582184"
                           z3="5.45065"
                           zFract="0.6587265"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4554"
                           xFract="0.84344417"
                           y3="7.18806"
                           yFract="0.81319947"
                           z3="6.70764"
                           zFract="0.8106373"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s4;s4s5;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12s16;;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s16s26s28s31s32;s23s33;s10s16s18s28s30s34;s23s30s35;;s1s7;s32s34;s11s38;s34s36s39;s11s24s40;s24s42;s7s13;s20s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s3s13s39;s26s32s33s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s37s41s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.646">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.4843"
                           xFract="0.95984567"
                           y3="0.07478"
                           yFract="0.00846001"
                           z3="0.12442"
                           zFract="0.01503651"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64547"
                           xFract="0.18615528"
                           y3="1.51706"
                           yFract="0.171628"
                           z3="1.19797"
                           zFract="0.14477807"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75662"
                           xFract="0.99065377"
                           y3="8.74132"
                           yFract="0.98892285"
                           z3="2.68038"
                           zFract="0.32393152"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49436"
                           xFract="0.16905991"
                           y3="1.70321"
                           yFract="0.19268752"
                           z3="4.36833"
                           zFract="0.52792506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8360"
                           xFract="0.99963419"
                           y3="0.03722"
                           yFract="0.00421077"
                           z3="5.50519"
                           zFract="0.66531781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.32297"
                           xFract="0.14967022"
                           y3="1.29555"
                           yFract="0.14656814"
                           z3="6.88284"
                           zFract="0.83181072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.57175"
                           xFract="0.96973906"
                           y3="2.83651"
                           yFract="0.3209"
                           z3="0.14289"
                           zFract="0.01726866"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66662"
                           xFract="0.18854802"
                           y3="4.34218"
                           yFract="0.49123943"
                           z3="1.42693"
                           zFract="0.17244853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17914"
                           xFract="0.02026646"
                           y3="2.90707"
                           yFract="0.32888259"
                           z3="2.70497"
                           zFract="0.32690329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75177"
                           xFract="0.19818121"
                           y3="4.55437"
                           yFract="0.5152449"
                           z3="4.10634"
                           zFract="0.49626283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81659"
                           xFract="0.9974383"
                           y3="2.96941"
                           yFract="0.33593524"
                           z3="5.53018"
                           zFract="0.66833793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27798"
                           xFract="0.14458041"
                           y3="4.32392"
                           yFract="0.48917364"
                           z3="7.25463"
                           zFract="0.8767426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70255"
                           xFract="0.98453672"
                           y3="6.0758"
                           yFract="0.68736729"
                           z3="0.06882"
                           zFract="0.00831709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.6228"
                           xFract="0.18359058"
                           y3="7.77261"
                           yFract="0.87933077"
                           z3="1.17536"
                           zFract="0.14204559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11252"
                           xFract="0.01272961"
                           y3="6.00165"
                           yFract="0.67897856"
                           z3="2.66794"
                           zFract="0.32242811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51349"
                           xFract="0.17122412"
                           y3="7.2922"
                           yFract="0.82498103"
                           z3="3.94844"
                           zFract="0.47718016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06703"
                           xFract="0.00758324"
                           y3="5.77222"
                           yFract="0.65302269"
                           z3="5.47239"
                           zFract="0.66135384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55545"
                           xFract="0.17597114"
                           y3="7.4529"
                           yFract="0.84316134"
                           z3="6.97341"
                           zFract="0.84275636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07662"
                           xFract="0.34806412"
                           y3="0.11451"
                           yFract="0.01295474"
                           z3="7.96173"
                           zFract="0.96219763"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5028"
                           xFract="0.50941069"
                           y3="1.38055"
                           yFract="0.15618436"
                           z3="1.31021"
                           zFract="0.15834259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94453"
                           xFract="0.33312051"
                           y3="0.24827"
                           yFract="0.02808728"
                           z3="2.98959"
                           zFract="0.36130042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45012"
                           xFract="0.50345089"
                           y3="1.65514"
                           yFract="0.18724927"
                           z3="4.44684"
                           zFract="0.53741322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02535"
                           xFract="0.34226384"
                           y3="8.69799"
                           yFract="0.98402084"
                           z3="5.39974"
                           zFract="0.65257388"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64707"
                           xFract="0.52573224"
                           y3="1.46997"
                           yFract="0.16630062"
                           z3="6.83076"
                           zFract="0.82551671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.94221"
                           xFract="0.33285805"
                           y3="2.76795"
                           yFract="0.31314367"
                           z3="8.16374"
                           zFract="0.98661112"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38683"
                           xFract="0.49629077"
                           y3="4.46613"
                           yFract="0.50526214"
                           z3="1.13979"
                           zFract="0.13774685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99789"
                           xFract="0.33915724"
                           y3="2.79228"
                           yFract="0.31589617"
                           z3="2.73441"
                           zFract="0.3304612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23966"
                           xFract="0.47964114"
                           y3="4.2947"
                           yFract="0.48586792"
                           z3="4.24273"
                           zFract="0.51274594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84041"
                           xFract="0.32134121"
                           y3="2.85466"
                           yFract="0.32295334"
                           z3="5.7214"
                           zFract="0.69144741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24254"
                           xFract="0.47996696"
                           y3="4.49759"
                           yFract="0.50882127"
                           z3="6.95018"
                           zFract="0.83994895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88493"
                           xFract="0.32637785"
                           y3="6.01051"
                           yFract="0.67998091"
                           z3="0.02478"
                           zFract="0.00299473"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38543"
                           xFract="0.49613239"
                           y3="7.57402"
                           yFract="0.85686389"
                           z3="1.29607"
                           zFract="0.15663373"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97392"
                           xFract="0.33644546"
                           y3="5.8863"
                           yFract="0.66592878"
                           z3="2.51632"
                           zFract="0.3041044"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37296"
                           xFract="0.49472163"
                           y3="7.20964"
                           yFract="0.81564086"
                           z3="4.04724"
                           zFract="0.48912042"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8278"
                           xFract="0.31991462"
                           y3="5.91924"
                           yFract="0.66965535"
                           z3="5.60439"
                           zFract="0.67730641"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58486"
                           xFract="0.5186943"
                           y3="7.11979"
                           yFract="0.80547595"
                           z3="6.87128"
                           zFract="0.83041366"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12796"
                           xFract="0.69326826"
                           y3="8.8160"
                           yFract="0.99737155"
                           z3="8.26033"
                           zFract="0.99828429"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16347"
                           xFract="0.81041755"
                           y3="1.53832"
                           yFract="0.17403319"
                           z3="1.75263"
                           zFract="0.2118103"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86804"
                           xFract="0.66386299"
                           y3="8.68194"
                           yFract="0.98220507"
                           z3="3.00209"
                           zFract="0.36281108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38179"
                           xFract="0.83511653"
                           y3="1.53348"
                           yFract="0.17348563"
                           z3="4.13704"
                           zFract="0.49997301"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80702"
                           xFract="0.65695968"
                           y3="0.00103"
                           yFract="0.00011653"
                           z3="5.49576"
                           zFract="0.66417817"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31844"
                           xFract="0.82794962"
                           y3="1.43903"
                           yFract="0.16280032"
                           z3="6.70364"
                           zFract="0.81015389"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03814"
                           xFract="0.68310674"
                           y3="2.8480"
                           yFract="0.32219988"
                           z3="8.24502"
                           zFract="0.99643403"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31467"
                           xFract="0.82752311"
                           y3="4.45824"
                           yFract="0.50436952"
                           z3="1.58549"
                           zFract="0.19161096"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70733"
                           xFract="0.64568155"
                           y3="3.14951"
                           yFract="0.35631031"
                           z3="2.97666"
                           zFract="0.3597378"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43625"
                           xFract="0.8412777"
                           y3="4.56862"
                           yFract="0.51685703"
                           z3="3.95967"
                           zFract="0.47853734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="6.0116"
                           xFract="0.68010422"
                           y3="3.14422"
                           yFract="0.35571184"
                           z3="5.43362"
                           zFract="0.65666838"/>
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                           id="a48"
                           x3="7.51036"
                           xFract="0.84966191"
                           y3="4.52675"
                           yFract="0.5121202"
                           z3="6.93933"
                           zFract="0.8386377"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04308"
                           xFract="0.68366561"
                           y3="5.7745"
                           yFract="0.65328063"
                           z3="8.19545"
                           zFract="0.99044336"/>
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                           id="a50"
                           x3="7.0898"
                           xFract="0.80208312"
                           y3="7.16111"
                           yFract="0.81015056"
                           z3="1.49811"
                           zFract="0.18105084"/>
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                           id="a51"
                           x3="5.6455"
                           xFract="0.6386866"
                           y3="5.97252"
                           yFract="0.67568302"
                           z3="2.64905"
                           zFract="0.3201452"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39464"
                           xFract="0.83657027"
                           y3="7.08874"
                           yFract="0.8019632"
                           z3="4.07998"
                           zFract="0.49307715"/>
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                           id="a53"
                           x3="5.88701"
                           xFract="0.66600911"
                           y3="5.70849"
                           yFract="0.64581278"
                           z3="5.43484"
                           zFract="0.65681582"/>
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                           id="a54"
                           x3="7.4697"
                           xFract="0.84506196"
                           y3="7.19997"
                           yFract="0.81454687"
                           z3="6.71813"
                           zFract="0.81190505"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s4s8;s8s9;;;;;s8s10;s15;s10s12s16;;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s21s22;s10s22s27;s4s6s10s12s22s24s25s28;s25s29;s8s14s26;s31;s8s10s14s16s26s28s31s32;s23s33;s10s16s18s28s30s34;s23s30s35;s36;s1s7;s32s34;s5s11s38;s22s24s40;s5s11s24s40s41;s24s42;s7s13;s22s26s28s38s40s44;s11s44s45;s22s24s28s40s42s45s46;s11s43s47;s30s36s48;s3s13s39;s26s32s33s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s37s48s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.647">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49095"
                           xFract="0.960598"
                           y3="0.09501"
                           yFract="0.01074867"
                           z3="0.12923"
                           zFract="0.01561781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65708"
                           xFract="0.18746874"
                           y3="1.51261"
                           yFract="0.17112457"
                           z3="1.20519"
                           zFract="0.14565063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74814"
                           xFract="0.98969441"
                           y3="8.76051"
                           yFract="0.99109385"
                           z3="2.67053"
                           zFract="0.32274112"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47875"
                           xFract="0.16729392"
                           y3="1.71185"
                           yFract="0.19366498"
                           z3="4.36807"
                           zFract="0.52789364"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82401"
                           xFract="0.99827774"
                           y3="0.03318"
                           yFract="0.00375372"
                           z3="5.51238"
                           zFract="0.66618675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33324"
                           xFract="0.15083208"
                           y3="1.28125"
                           yFract="0.14495035"
                           z3="6.87373"
                           zFract="0.83070975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.58028"
                           xFract="0.97070408"
                           y3="2.83936"
                           yFract="0.32122242"
                           z3="0.13008"
                           zFract="0.01572054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67063"
                           xFract="0.18900168"
                           y3="4.34959"
                           yFract="0.49207773"
                           z3="1.42111"
                           zFract="0.17174517"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16603"
                           xFract="0.0187833"
                           y3="2.89659"
                           yFract="0.32769697"
                           z3="2.71497"
                           zFract="0.32811182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74867"
                           xFract="0.1978305"
                           y3="4.56833"
                           yFract="0.51682422"
                           z3="4.11201"
                           zFract="0.49694806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81955"
                           xFract="0.99777317"
                           y3="2.96917"
                           yFract="0.33590809"
                           z3="5.5398"
                           zFract="0.66950053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27728"
                           xFract="0.14450122"
                           y3="4.33457"
                           yFract="0.49037849"
                           z3="7.24636"
                           zFract="0.87574314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70182"
                           xFract="0.98445414"
                           y3="6.06389"
                           yFract="0.68601989"
                           z3="0.06502"
                           zFract="0.00785785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.61862"
                           xFract="0.18311769"
                           y3="7.75204"
                           yFract="0.87700365"
                           z3="1.18701"
                           zFract="0.14345352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11568"
                           xFract="0.01308711"
                           y3="5.99271"
                           yFract="0.67796716"
                           z3="2.66729"
                           zFract="0.32234956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50219"
                           xFract="0.16994573"
                           y3="7.2901"
                           yFract="0.82474346"
                           z3="3.95419"
                           zFract="0.47787507"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06207"
                           xFract="0.0070221"
                           y3="5.79023"
                           yFract="0.65506019"
                           z3="5.46405"
                           zFract="0.66034593"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55299"
                           xFract="0.17569284"
                           y3="7.46249"
                           yFract="0.84424628"
                           z3="6.96923"
                           zFract="0.8422512"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07871"
                           xFract="0.34830056"
                           y3="0.12368"
                           yFract="0.01399216"
                           z3="7.97899"
                           zFract="0.96428355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49578"
                           xFract="0.5086165"
                           y3="1.35514"
                           yFract="0.15330967"
                           z3="1.31556"
                           zFract="0.15898915"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94356"
                           xFract="0.33301078"
                           y3="0.24888"
                           yFract="0.02815629"
                           z3="2.99802"
                           zFract="0.36231921"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44935"
                           xFract="0.50336378"
                           y3="1.65012"
                           yFract="0.18668135"
                           z3="4.47377"
                           zFract="0.54066778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02486"
                           xFract="0.34220841"
                           y3="8.69594"
                           yFract="0.98378892"
                           z3="5.38279"
                           zFract="0.65052543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64813"
                           xFract="0.52585216"
                           y3="1.45375"
                           yFract="0.16446562"
                           z3="6.83663"
                           zFract="0.82622611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93334"
                           xFract="0.33185457"
                           y3="2.76657"
                           yFract="0.31298755"
                           z3="8.17136"
                           zFract="0.98753201"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38897"
                           xFract="0.49653287"
                           y3="4.46975"
                           yFract="0.50567167"
                           z3="1.12729"
                           zFract="0.13623619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01472"
                           xFract="0.34106125"
                           y3="2.81943"
                           yFract="0.3189677"
                           z3="2.7467"
                           zFract="0.33194648"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24251"
                           xFract="0.47996356"
                           y3="4.29157"
                           yFract="0.48551382"
                           z3="4.24815"
                           zFract="0.51340097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84824"
                           xFract="0.32222703"
                           y3="2.85137"
                           yFract="0.32258114"
                           z3="5.7234"
                           zFract="0.69168911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24053"
                           xFract="0.47973956"
                           y3="4.48504"
                           yFract="0.50740146"
                           z3="6.94541"
                           zFract="0.83937248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87772"
                           xFract="0.32556217"
                           y3="6.00286"
                           yFract="0.67911545"
                           z3="0.01771"
                           zFract="0.0021403"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3922"
                           xFract="0.49689829"
                           y3="7.57552"
                           yFract="0.85703359"
                           z3="1.30306"
                           zFract="0.15747849"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98161"
                           xFract="0.33731545"
                           y3="5.89529"
                           yFract="0.66694584"
                           z3="2.51147"
                           zFract="0.30351827"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38111"
                           xFract="0.49564366"
                           y3="7.20105"
                           yFract="0.81466905"
                           z3="4.02593"
                           zFract="0.48654505"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83746"
                           xFract="0.32100747"
                           y3="5.92161"
                           yFract="0.66992347"
                           z3="5.61208"
                           zFract="0.67823577"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59552"
                           xFract="0.51990028"
                           y3="7.11836"
                           yFract="0.80531417"
                           z3="6.87336"
                           zFract="0.83066504"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11144"
                           xFract="0.69139932"
                           y3="8.79906"
                           yFract="0.99545509"
                           z3="8.25484"
                           zFract="0.99762081"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1654"
                           xFract="0.8106359"
                           y3="1.54213"
                           yFract="0.17446422"
                           z3="1.75709"
                           zFract="0.21234931"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86986"
                           xFract="0.66406889"
                           y3="8.67202"
                           yFract="0.98108281"
                           z3="3.00092"
                           zFract="0.36266969"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38488"
                           xFract="0.83546611"
                           y3="1.5631"
                           yFract="0.1768366"
                           z3="4.14717"
                           zFract="0.50119725"/>
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                           x3="5.79443"
                           xFract="0.65553535"
                           y3="0.0062"
                           yFract="0.00070142"
                           z3="5.48667"
                           zFract="0.66307962"/>
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                           id="a42"
                           x3="7.31077"
                           xFract="0.8270819"
                           y3="1.43573"
                           yFract="0.16242698"
                           z3="6.68763"
                           zFract="0.80821904"/>
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                           x3="6.0477"
                           xFract="0.68418828"
                           y3="2.85192"
                           yFract="0.32264336"
                           z3="8.24728"
                           zFract="0.99670716"/>
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                           x3="7.31766"
                           xFract="0.82786137"
                           y3="4.45413"
                           yFract="0.50390455"
                           z3="1.57295"
                           zFract="0.19009547"/>
                     <atom elementType="Cu"
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                           x3="5.71673"
                           xFract="0.64674499"
                           y3="3.15003"
                           yFract="0.35636914"
                           z3="2.97624"
                           zFract="0.35968704"/>
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                           x3="7.45223"
                           xFract="0.84308555"
                           y3="4.56601"
                           yFract="0.51656176"
                           z3="3.95702"
                           zFract="0.47821708"/>
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                           x3="5.99794"
                           xFract="0.67855884"
                           y3="3.15618"
                           yFract="0.3570649"
                           z3="5.44591"
                           zFract="0.65815366"/>
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                           xFract="0.84911887"
                           y3="4.52492"
                           yFract="0.51191317"
                           z3="6.93553"
                           zFract="0.83817846"/>
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                           id="a49"
                           x3="6.03102"
                           xFract="0.68230124"
                           y3="5.78481"
                           yFract="0.65444702"
                           z3="8.20554"
                           zFract="0.99166276"/>
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                           id="a50"
                           x3="7.08458"
                           xFract="0.80149257"
                           y3="7.14211"
                           yFract="0.80800106"
                           z3="1.4972"
                           zFract="0.18094086"/>
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                           id="a51"
                           x3="5.64214"
                           xFract="0.63830648"
                           y3="5.96135"
                           yFract="0.67441934"
                           z3="2.63829"
                           zFract="0.31884482"/>
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                           x3="7.3984"
                           xFract="0.83699565"
                           y3="7.07898"
                           yFract="0.80085903"
                           z3="4.06966"
                           zFract="0.49182994"/>
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                           id="a53"
                           x3="5.88216"
                           xFract="0.66546042"
                           y3="5.7085"
                           yFract="0.64581392"
                           z3="5.41918"
                           zFract="0.65492326"/>
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                           x3="7.48293"
                           xFract="0.8465587"
                           y3="7.21309"
                           yFract="0.81603116"
                           z3="6.7284"
                           zFract="0.81314621"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.648">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.32149168"
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                           y3="4.35644"
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                           yFract="0.32655546"
                           z3="2.72511"
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                           y3="4.58077"
                           yFract="0.51823159"
                           z3="4.11704"
                           zFract="0.49755595"/>
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                           y3="2.97031"
                           yFract="0.33603706"
                           z3="5.54969"
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                           y3="4.34558"
                           yFract="0.49162408"
                           z3="7.2370"
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                           y3="7.73101"
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                           z3="1.19959"
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                           xFract="0.01351588"
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                           yFract="0.67686751"
                           z3="2.66541"
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                           y3="7.28878"
                           yFract="0.82459412"
                           z3="3.9609"
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                           z3="5.45586"
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                           yFract="0.84533008"
                           z3="6.96439"
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                           y3="0.1324"
                           yFract="0.01497867"
                           z3="7.99663"
                           zFract="0.9664154"/>
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                           y3="1.33017"
                           yFract="0.15048477"
                           z3="1.32134"
                           zFract="0.15968768"/>
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                           y3="0.24911"
                           yFract="0.02818231"
                           z3="3.00543"
                           zFract="0.36321473"/>
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                           y3="1.64469"
                           yFract="0.18606704"
                           z3="4.49848"
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                           xFract="0.34213487"
                           y3="8.69413"
                           yFract="0.98358415"
                           z3="5.36705"
                           zFract="0.6486232"/>
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                           yFract="0.16274827"
                           z3="6.84341"
                           zFract="0.82704549"/>
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                           y3="2.76616"
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                           z3="8.17854"
                           zFract="0.98839974"/>
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                           y3="4.47208"
                           yFract="0.50593527"
                           z3="1.11559"
                           zFract="0.13482221"/>
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                           y3="2.84658"
                           yFract="0.32203924"
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                           zFract="0.33341484"/>
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                           yFract="0.48534638"
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                           zFract="0.51409829"/>
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                           yFract="0.32237297"
                           z3="5.72627"
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                           yFract="0.50592396"
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               <molecule id="calculation.position.649">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                           z3="0.13857"
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                           yFract="0.14206096"
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                     <atom elementType="Cu"
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                           y3="2.84359"
                           yFract="0.32170097"
                           z3="0.10502"
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                           yFract="0.49355524"
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                           yFract="0.51946473"
                           z3="4.12142"
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                           y3="2.97288"
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                           z3="5.55991"
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                           y3="4.35685"
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                           yFract="0.18543124"
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                           y3="8.69247"
                           yFract="0.98339635"
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s4s8;;;;;;s8s10;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10s22s27;s4s6s10s12s22s24s25s28;s25s28s29;s8s14s26;s31;s8s10s14s16s26s31s32;s23s33;s10s16s18s28s30s34;s30s35;s36;s1s7;s32s34;s5s11s38;s22s24s40;s5s11s24s40s41;s24s42;s7s13;s22s26s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s3s13s39s44;s26s32s33s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.650">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.51623"
                           xFract="0.96345797"
                           y3="0.15299"
                           yFract="0.01730806"
                           z3="0.1430"
                           zFract="0.01728196"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68042"
                           xFract="0.19010924"
                           y3="1.49111"
                           yFract="0.16869223"
                           z3="1.23435"
                           zFract="0.1491747"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72478"
                           xFract="0.98705165"
                           y3="8.8185"
                           yFract="0.99765438"
                           z3="2.64519"
                           zFract="0.31967871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43187"
                           xFract="0.16199029"
                           y3="1.72462"
                           yFract="0.19510968"
                           z3="4.35687"
                           zFract="0.52654009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78776"
                           xFract="0.9941767"
                           y3="0.01308"
                           yFract="0.00147977"
                           z3="5.52404"
                           zFract="0.66759589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36319"
                           xFract="0.15422039"
                           y3="1.2446"
                           yFract="0.14080406"
                           z3="6.85128"
                           zFract="0.82799661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.60898"
                           xFract="0.97395097"
                           y3="2.84486"
                           yFract="0.32184465"
                           z3="0.0929"
                           zFract="0.01122723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67467"
                           xFract="0.18945874"
                           y3="4.36814"
                           yFract="0.49417633"
                           z3="1.40024"
                           zFract="0.16922297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12701"
                           xFract="0.01436889"
                           y3="2.86818"
                           yFract="0.32448289"
                           z3="2.74489"
                           zFract="0.33172774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73113"
                           xFract="0.19584617"
                           y3="4.60101"
                           yFract="0.52052138"
                           z3="4.12514"
                           zFract="0.49853486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82677"
                           xFract="0.99858998"
                           y3="2.97688"
                           yFract="0.33678033"
                           z3="5.57049"
                           zFract="0.6732095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27799"
                           xFract="0.14458154"
                           y3="4.3683"
                           yFract="0.49419443"
                           z3="7.21506"
                           zFract="0.87196045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70865"
                           xFract="0.98522683"
                           y3="6.02719"
                           yFract="0.68186795"
                           z3="0.05971"
                           zFract="0.00721612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.60439"
                           xFract="0.18150782"
                           y3="7.68821"
                           yFract="0.86978243"
                           z3="1.22707"
                           zFract="0.14829489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12896"
                           xFract="0.0145895"
                           y3="5.96154"
                           yFract="0.67444083"
                           z3="2.65784"
                           zFract="0.3212075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47138"
                           xFract="0.16646013"
                           y3="7.28862"
                           yFract="0.82457602"
                           z3="3.97682"
                           zFract="0.48060997"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05616"
                           xFract="0.00635349"
                           y3="5.84393"
                           yFract="0.66113538"
                           z3="5.44059"
                           zFract="0.65751072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53602"
                           xFract="0.17377299"
                           y3="7.49106"
                           yFract="0.84747846"
                           z3="6.95318"
                           zFract="0.84031151"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08937"
                           xFract="0.34950655"
                           y3="0.1474"
                           yFract="0.01667565"
                           z3="8.03244"
                           zFract="0.97074314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4774"
                           xFract="0.50653713"
                           y3="1.28273"
                           yFract="0.14511779"
                           z3="1.33422"
                           zFract="0.16124427"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94181"
                           xFract="0.33281279"
                           y3="0.24865"
                           yFract="0.02813027"
                           z3="3.01688"
                           zFract="0.3645985"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44581"
                           xFract="0.50296329"
                           y3="1.63348"
                           yFract="0.18479883"
                           z3="4.53975"
                           zFract="0.54864165"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02244"
                           xFract="0.34193463"
                           y3="8.69086"
                           yFract="0.98321421"
                           z3="5.33999"
                           zFract="0.64535293"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64896"
                           xFract="0.52594606"
                           y3="1.41198"
                           yFract="0.1597401"
                           z3="6.86007"
                           zFract="0.8290589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91533"
                           xFract="0.32981706"
                           y3="2.76824"
                           yFract="0.31317648"
                           z3="8.19119"
                           zFract="0.98992853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39573"
                           xFract="0.49729764"
                           y3="4.47261"
                           yFract="0.50599523"
                           z3="1.09496"
                           zFract="0.13232902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06606"
                           xFract="0.34686944"
                           y3="2.89969"
                           yFract="0.32804768"
                           z3="2.7821"
                           zFract="0.33622467"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24485"
                           xFract="0.48022829"
                           y3="4.29224"
                           yFract="0.48558962"
                           z3="4.26625"
                           zFract="0.5155884"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8718"
                           xFract="0.32489242"
                           y3="2.84991"
                           yFract="0.32241597"
                           z3="5.73433"
                           zFract="0.69301003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24044"
                           xFract="0.47972938"
                           y3="4.4449"
                           yFract="0.50286034"
                           z3="6.9295"
                           zFract="0.83744971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85641"
                           xFract="0.32315132"
                           y3="5.98032"
                           yFract="0.67656545"
                           z3="8.27018"
                           zFract="0.99947469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41045"
                           xFract="0.49896295"
                           y3="7.57965"
                           yFract="0.85750082"
                           z3="1.32269"
                           zFract="0.15985084"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00616"
                           xFract="0.34009284"
                           y3="5.92683"
                           yFract="0.67051402"
                           z3="2.50089"
                           zFract="0.30223964"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3973"
                           xFract="0.49747526"
                           y3="7.17843"
                           yFract="0.81211001"
                           z3="3.97325"
                           zFract="0.48017852"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8670"
                           xFract="0.32434939"
                           y3="5.93181"
                           yFract="0.67107742"
                           z3="5.63687"
                           zFract="0.68123171"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62332"
                           xFract="0.52304535"
                           y3="7.1220"
                           yFract="0.80572597"
                           z3="6.87928"
                           zFract="0.83138048"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05816"
                           xFract="0.68537164"
                           y3="8.74913"
                           yFract="0.98980641"
                           z3="8.23697"
                           zFract="0.99546117"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16916"
                           xFract="0.81106128"
                           y3="1.55336"
                           yFract="0.17573469"
                           z3="1.76408"
                           zFract="0.21319407"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87622"
                           xFract="0.66478841"
                           y3="8.65069"
                           yFract="0.9786697"
                           z3="2.99397"
                           zFract="0.36182976"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39275"
                           xFract="0.83635646"
                           y3="1.64813"
                           yFract="0.18645621"
                           z3="4.17704"
                           zFract="0.50480712"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76487"
                           xFract="0.65219117"
                           y3="0.00842"
                           yFract="0.00095257"
                           z3="5.45675"
                           zFract="0.6594637"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28802"
                           xFract="0.82450814"
                           y3="1.42873"
                           yFract="0.16163506"
                           z3="6.64444"
                           zFract="0.80299941"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07296"
                           xFract="0.687046"
                           y3="2.86824"
                           yFract="0.32448967"
                           z3="8.25487"
                           zFract="0.99762443"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32774"
                           xFract="0.82900175"
                           y3="4.43962"
                           yFract="0.50226301"
                           z3="1.53008"
                           zFract="0.1849145"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74724"
                           xFract="0.65019665"
                           y3="3.14613"
                           yFract="0.35592792"
                           z3="2.96487"
                           zFract="0.35831294"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50072"
                           xFract="0.84857132"
                           y3="4.55324"
                           yFract="0.51511706"
                           z3="3.95247"
                           zFract="0.4776672"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.96091"
                           xFract="0.67436956"
                           y3="3.1930"
                           yFract="0.36123042"
                           z3="5.48954"
                           zFract="0.66342647"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49026"
                           xFract="0.84738795"
                           y3="4.51417"
                           yFract="0.510697"
                           z3="6.92218"
                           zFract="0.83656507"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99096"
                           xFract="0.67776918"
                           y3="5.81499"
                           yFract="0.65786134"
                           z3="8.23485"
                           zFract="0.99520496"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.08229"
                           xFract="0.8012335"
                           y3="7.09924"
                           yFract="0.80315109"
                           z3="1.49129"
                           zFract="0.18022662"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62916"
                           xFract="0.63683802"
                           y3="5.91184"
                           yFract="0.66881817"
                           z3="2.61196"
                           zFract="0.31566277"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40745"
                           xFract="0.8380195"
                           y3="7.05848"
                           yFract="0.79853983"
                           z3="4.04284"
                           zFract="0.48858867"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86777"
                           xFract="0.66383245"
                           y3="5.70959"
                           yFract="0.64593723"
                           z3="5.37456"
                           zFract="0.64953081"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51452"
                           xFract="0.85013254"
                           y3="7.25813"
                           yFract="0.82112663"
                           z3="6.75772"
                           zFract="0.81668961"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;;s2s4s8;;;;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s21s22s26;s10s22s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s16s18s28s30s31s34;s31s35;s36;s1s7;s32s34;s5s11s38;s22s24s40;s5s11s24s40s41;s24s42;s7s13;s22s26s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s3s13s39s44;s26s32s33s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.651">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52586"
                           xFract="0.96454743"
                           y3="0.17116"
                           yFract="0.01936367"
                           z3="0.14723"
                           zFract="0.01779316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68432"
                           xFract="0.19055046"
                           y3="1.48164"
                           yFract="0.16762087"
                           z3="1.24675"
                           zFract="0.15067327"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71796"
                           xFract="0.98628009"
                           y3="8.8374"
                           yFract="0.99979257"
                           z3="2.63849"
                           zFract="0.31886899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41704"
                           xFract="0.16031254"
                           y3="1.72455"
                           yFract="0.19510176"
                           z3="4.34999"
                           zFract="0.52570862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77594"
                           xFract="0.99283948"
                           y3="0.00415"
                           yFract="0.0004695"
                           z3="5.52432"
                           zFract="0.66762973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37282"
                           xFract="0.15530985"
                           y3="1.23463"
                           yFract="0.13967614"
                           z3="6.84538"
                           zFract="0.82728357"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.61952"
                           xFract="0.97514338"
                           y3="2.84552"
                           yFract="0.32191932"
                           z3="0.08112"
                           zFract="0.00980358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67331"
                           xFract="0.18930488"
                           y3="4.37286"
                           yFract="0.49471032"
                           z3="1.39261"
                           zFract="0.16830087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11469"
                           xFract="0.01297511"
                           y3="2.86025"
                           yFract="0.32358575"
                           z3="2.75409"
                           zFract="0.33283958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72293"
                           xFract="0.19491848"
                           y3="4.60881"
                           yFract="0.52140381"
                           z3="4.12823"
                           zFract="0.4989083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82878"
                           xFract="0.99881737"
                           y3="2.98231"
                           yFract="0.33739464"
                           z3="5.58146"
                           zFract="0.67453526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27927"
                           xFract="0.14472635"
                           y3="4.37984"
                           yFract="0.49549998"
                           z3="7.20251"
                           zFract="0.87044375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.71377"
                           xFract="0.98580607"
                           y3="6.01487"
                           yFract="0.68047416"
                           z3="0.0599"
                           zFract="0.00723908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5991"
                           xFract="0.18090935"
                           y3="7.66675"
                           yFract="0.86735462"
                           z3="1.2417"
                           zFract="0.15006296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13464"
                           xFract="0.01523209"
                           y3="5.94998"
                           yFract="0.67313303"
                           z3="2.65217"
                           zFract="0.32052226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46223"
                           xFract="0.16542498"
                           y3="7.28981"
                           yFract="0.82471065"
                           z3="3.98578"
                           zFract="0.48169281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0570"
                           xFract="0.00644852"
                           y3="5.8613"
                           yFract="0.66310048"
                           z3="5.43385"
                           zFract="0.65669617"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5276"
                           xFract="0.17282041"
                           y3="7.50039"
                           yFract="0.84853398"
                           z3="6.94707"
                           zFract="0.8395731"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09375"
                           xFract="0.35000207"
                           y3="0.1532"
                           yFract="0.01733182"
                           z3="8.05034"
                           zFract="0.9729064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47248"
                           xFract="0.50598052"
                           y3="1.2608"
                           yFract="0.1426368"
                           z3="1.3414"
                           zFract="0.16211199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94149"
                           xFract="0.33277659"
                           y3="0.24801"
                           yFract="0.02805786"
                           z3="3.02084"
                           zFract="0.36507708"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44428"
                           xFract="0.5027902"
                           y3="1.6281"
                           yFract="0.18419018"
                           z3="4.55576"
                           zFract="0.55057651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02131"
                           xFract="0.34180679"
                           y3="8.68923"
                           yFract="0.98302981"
                           z3="5.3290"
                           zFract="0.64402475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64851"
                           xFract="0.52589515"
                           y3="1.40079"
                           yFract="0.15847415"
                           z3="6.87003"
                           zFract="0.8302626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91218"
                           xFract="0.32946069"
                           y3="2.77067"
                           yFract="0.31345139"
                           z3="8.19659"
                           zFract="0.99058113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39779"
                           xFract="0.4975307"
                           y3="4.47072"
                           yFract="0.50578141"
                           z3="1.08614"
                           zFract="0.1312631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08286"
                           xFract="0.34877006"
                           y3="2.9251"
                           yFract="0.33092236"
                           z3="2.79289"
                           zFract="0.33752867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24375"
                           xFract="0.48010385"
                           y3="4.29585"
                           yFract="0.48599802"
                           z3="4.27267"
                           zFract="0.51636428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8789"
                           xFract="0.32569566"
                           y3="2.85189"
                           yFract="0.32263997"
                           z3="5.7393"
                           zFract="0.69361067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24248"
                           xFract="0.47996017"
                           y3="4.4312"
                           yFract="0.50131044"
                           z3="6.92395"
                           zFract="0.83677898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84971"
                           xFract="0.32239334"
                           y3="5.97337"
                           yFract="0.67577918"
                           z3="8.2625"
                           zFract="0.99854654"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41552"
                           xFract="0.49953653"
                           y3="7.58062"
                           yFract="0.85761056"
                           z3="1.32859"
                           zFract="0.16056387"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01427"
                           xFract="0.34101034"
                           y3="5.93815"
                           yFract="0.67179468"
                           z3="2.49863"
                           zFract="0.30196652"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39976"
                           xFract="0.49775357"
                           y3="7.17226"
                           yFract="0.81141198"
                           z3="3.96005"
                           zFract="0.47858327"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87683"
                           xFract="0.32546148"
                           y3="5.93627"
                           yFract="0.67158199"
                           z3="5.64542"
                           zFract="0.68226501"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63084"
                           xFract="0.5238961"
                           y3="7.12581"
                           yFract="0.806157"
                           z3="6.88094"
                           zFract="0.8315811"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04026"
                           xFract="0.68334658"
                           y3="8.73315"
                           yFract="0.98799856"
                           z3="8.23071"
                           zFract="0.99470463"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16941"
                           xFract="0.81108956"
                           y3="1.55698"
                           yFract="0.17614423"
                           z3="1.76406"
                           zFract="0.21319165"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87902"
                           xFract="0.66510518"
                           y3="8.64675"
                           yFract="0.97822396"
                           z3="2.99056"
                           zFract="0.36141765"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39456"
                           xFract="0.83656122"
                           y3="1.67449"
                           yFract="0.18943837"
                           z3="4.18649"
                           zFract="0.50594918"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75824"
                           xFract="0.6514411"
                           y3="0.0043"
                           yFract="0.00048647"
                           z3="5.44608"
                           zFract="0.6581742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28042"
                           xFract="0.82364834"
                           y3="1.42735"
                           yFract="0.16147893"
                           z3="6.63236"
                           zFract="0.8015395"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07993"
                           xFract="0.68783453"
                           y3="2.87473"
                           yFract="0.3252239"
                           z3="8.25752"
                           zFract="0.99794469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33151"
                           xFract="0.82942825"
                           y3="4.43413"
                           yFract="0.50164191"
                           z3="1.51451"
                           zFract="0.18303283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75758"
                           xFract="0.65136643"
                           y3="3.14327"
                           yFract="0.35560436"
                           z3="2.95829"
                           zFract="0.35751773"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51656"
                           xFract="0.85036333"
                           y3="4.54729"
                           yFract="0.51444393"
                           z3="3.95212"
                           zFract="0.4776249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.95009"
                           xFract="0.67314547"
                           y3="3.20521"
                           yFract="0.36261176"
                           z3="5.50593"
                           zFract="0.66540724"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48476"
                           xFract="0.84676573"
                           y3="4.50958"
                           yFract="0.51017772"
                           z3="6.91726"
                           zFract="0.83597048"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97691"
                           xFract="0.67617967"
                           y3="5.8243"
                           yFract="0.6589146"
                           z3="8.24355"
                           zFract="0.99625638"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0863"
                           xFract="0.80168716"
                           y3="7.09013"
                           yFract="0.80212046"
                           z3="1.48851"
                           zFract="0.17989065"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62424"
                           xFract="0.63628142"
                           y3="5.89011"
                           yFract="0.66635981"
                           z3="2.6053"
                           zFract="0.31485789"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40955"
                           xFract="0.83825707"
                           y3="7.05476"
                           yFract="0.79811898"
                           z3="4.03516"
                           zFract="0.48766052"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86337"
                           xFract="0.66333467"
                           y3="5.7105"
                           yFract="0.64604018"
                           z3="5.36084"
                           zFract="0.64787271"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52197"
                           xFract="0.85097537"
                           y3="7.27439"
                           yFract="0.82296615"
                           z3="6.76706"
                           zFract="0.81781838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s1;;s2s4s8;;;;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s16s18s28s30s31s34;s31s35;s36;s1s7;s32s34;s5s11s38;s22s24s40;s5s11s24s40s41;s24s42;s7s13;s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s3s13s39s44;s26s28s32s33s34s44s46s50;s3s39s46s50s51;s28s30s34s36s46s47s48s52;s37s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.652">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53586"
                           xFract="0.96567875"
                           y3="0.18866"
                           yFract="0.02134348"
                           z3="0.15117"
                           zFract="0.01826932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68634"
                           xFract="0.19077899"
                           y3="1.47127"
                           yFract="0.16644769"
                           z3="1.26047"
                           zFract="0.15233137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71174"
                           xFract="0.98557641"
                           y3="0.0166"
                           yFract="0.00187799"
                           z3="2.63283"
                           zFract="0.31818497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40295"
                           xFract="0.15871851"
                           y3="1.72243"
                           yFract="0.19486192"
                           z3="4.34179"
                           zFract="0.52471763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76443"
                           xFract="0.99153733"
                           y3="8.83362"
                           yFract="0.99936493"
                           z3="5.5227"
                           zFract="0.66743395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38223"
                           xFract="0.15637442"
                           y3="1.22582"
                           yFract="0.13867945"
                           z3="6.84021"
                           zFract="0.82665876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.63053"
                           xFract="0.97638896"
                           y3="2.84553"
                           yFract="0.32192045"
                           z3="0.0697"
                           zFract="0.00842344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67064"
                           xFract="0.18900281"
                           y3="4.37677"
                           yFract="0.49515266"
                           z3="1.38486"
                           zFract="0.16736426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10295"
                           xFract="0.01164694"
                           y3="2.8533"
                           yFract="0.32279948"
                           z3="2.76255"
                           zFract="0.333862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71377"
                           xFract="0.1938822"
                           y3="4.6151"
                           yFract="0.52211541"
                           z3="4.13072"
                           zFract="0.49920922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8307"
                           xFract="0.99903459"
                           y3="2.98908"
                           yFract="0.33816054"
                           z3="5.59279"
                           zFract="0.67590452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28112"
                           xFract="0.14493564"
                           y3="4.3914"
                           yFract="0.49680778"
                           z3="7.18895"
                           zFract="0.86880498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72017"
                           xFract="0.98653011"
                           y3="6.00264"
                           yFract="0.67909056"
                           z3="0.06096"
                           zFract="0.00736719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.59353"
                           xFract="0.18027921"
                           y3="7.64545"
                           yFract="0.86494491"
                           z3="1.25674"
                           zFract="0.15188059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14091"
                           xFract="0.01594143"
                           y3="5.93798"
                           yFract="0.67177544"
                           z3="2.64532"
                           zFract="0.31969442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45365"
                           xFract="0.1644543"
                           y3="7.29185"
                           yFract="0.82494144"
                           z3="3.99525"
                           zFract="0.48283729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05909"
                           xFract="0.00668497"
                           y3="5.87822"
                           yFract="0.66501468"
                           z3="5.42791"
                           zFract="0.65597831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51804"
                           xFract="0.17173887"
                           y3="7.50956"
                           yFract="0.8495714"
                           z3="6.94078"
                           zFract="0.83881293"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09819"
                           xFract="0.35050437"
                           y3="0.1576"
                           yFract="0.0178296"
                           z3="8.06806"
                           zFract="0.97504792"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46833"
                           xFract="0.50551103"
                           y3="1.24041"
                           yFract="0.14033004"
                           z3="1.34914"
                           zFract="0.16304739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94127"
                           xFract="0.3327517"
                           y3="0.24713"
                           yFract="0.02795831"
                           z3="3.02359"
                           zFract="0.36540942"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44264"
                           xFract="0.50260467"
                           y3="1.62311"
                           yFract="0.18362565"
                           z3="4.56846"
                           zFract="0.55211134"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02002"
                           xFract="0.34166085"
                           y3="8.68753"
                           yFract="0.98283748"
                           z3="5.31987"
                           zFract="0.64292137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64776"
                           xFract="0.5258103"
                           y3="1.3911"
                           yFract="0.1573779"
                           z3="6.88103"
                           zFract="0.83159198"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91034"
                           xFract="0.32925253"
                           y3="2.77393"
                           yFract="0.3138202"
                           z3="8.20141"
                           zFract="0.99116364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39959"
                           xFract="0.49773433"
                           y3="4.46735"
                           yFract="0.50540016"
                           z3="1.07837"
                           zFract="0.13032407"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09922"
                           xFract="0.3506209"
                           y3="2.94945"
                           yFract="0.33367712"
                           z3="2.80292"
                           zFract="0.33874083"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24189"
                           xFract="0.47989342"
                           y3="4.30111"
                           yFract="0.4865931"
                           z3="4.27919"
                           zFract="0.51715224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88526"
                           xFract="0.32641518"
                           y3="2.85488"
                           yFract="0.32297823"
                           z3="5.7447"
                           zFract="0.69426328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24556"
                           xFract="0.48030861"
                           y3="4.41761"
                           yFract="0.49977297"
                           z3="6.91844"
                           zFract="0.83611308"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84335"
                           xFract="0.32167382"
                           y3="5.96689"
                           yFract="0.67504609"
                           z3="8.25465"
                           zFract="0.99759785"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41997"
                           xFract="0.50003996"
                           y3="7.58123"
                           yFract="0.85767957"
                           z3="1.33413"
                           zFract="0.16123339"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02205"
                           xFract="0.3418905"
                           y3="5.94949"
                           yFract="0.67307759"
                           z3="2.49693"
                           zFract="0.30176107"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40077"
                           xFract="0.49786783"
                           y3="7.16689"
                           yFract="0.81080447"
                           z3="3.9492"
                           zFract="0.47727201"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88653"
                           xFract="0.32655886"
                           y3="5.94122"
                           yFract="0.67214199"
                           z3="5.65394"
                           zFract="0.68329467"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63732"
                           xFract="0.5246292"
                           y3="7.13087"
                           yFract="0.80672945"
                           z3="6.88232"
                           zFract="0.83174788"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0228"
                           xFract="0.6813713"
                           y3="8.71768"
                           yFract="0.98624841"
                           z3="8.22438"
                           zFract="0.99393963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16904"
                           xFract="0.8110477"
                           y3="1.56051"
                           yFract="0.17654359"
                           z3="1.76278"
                           zFract="0.21303696"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8823"
                           xFract="0.66547625"
                           y3="8.64447"
                           yFract="0.97796602"
                           z3="2.98664"
                           zFract="0.36094391"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39579"
                           xFract="0.83670038"
                           y3="1.69959"
                           yFract="0.19227798"
                           z3="4.19557"
                           zFract="0.50704653"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75338"
                           xFract="0.65089128"
                           y3="8.83691"
                           yFract="0.99973714"
                           z3="5.4352"
                           zFract="0.65685932"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27276"
                           xFract="0.82278175"
                           y3="1.42642"
                           yFract="0.16137372"
                           z3="6.6217"
                           zFract="0.80025121"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08608"
                           xFract="0.68853029"
                           y3="2.88153"
                           yFract="0.3259932"
                           z3="8.26015"
                           zFract="0.99826254"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33549"
                           xFract="0.82987852"
                           y3="4.42837"
                           yFract="0.50099027"
                           z3="1.49852"
                           zFract="0.18110039"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7677"
                           xFract="0.65251133"
                           y3="3.13983"
                           yFract="0.35521519"
                           z3="2.95063"
                           zFract="0.356592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53202"
                           xFract="0.85211235"
                           y3="4.54054"
                           yFract="0.51368029"
                           z3="3.95236"
                           zFract="0.47765391"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.94007"
                           xFract="0.67201189"
                           y3="3.21717"
                           yFract="0.36396482"
                           z3="5.52297"
                           zFract="0.66746658"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47907"
                           xFract="0.84612201"
                           y3="4.50484"
                           yFract="0.50964148"
                           z3="6.91222"
                           zFract="0.83536138"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96278"
                           xFract="0.67458112"
                           y3="5.83303"
                           yFract="0.65990224"
                           z3="8.25143"
                           zFract="0.9972087"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09265"
                           xFract="0.80240555"
                           y3="7.08367"
                           yFract="0.80138962"
                           z3="1.48553"
                           zFract="0.17953051"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61928"
                           xFract="0.63572028"
                           y3="5.86598"
                           yFract="0.66362994"
                           z3="2.59971"
                           zFract="0.31418232"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41113"
                           xFract="0.83843582"
                           y3="7.05259"
                           yFract="0.79787348"
                           z3="4.02801"
                           zFract="0.48679642"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85932"
                           xFract="0.66287648"
                           y3="5.71176"
                           yFract="0.64618273"
                           z3="5.34786"
                           zFract="0.64630404"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52778"
                           xFract="0.85163267"
                           y3="7.29095"
                           yFract="0.82483962"
                           z3="6.77631"
                           zFract="0.81893627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;;;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s11s38;s34s36s39;s11s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s13s39s44;s26s28s32s33s34s44s50;s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.653">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54611"
                           xFract="0.96683836"
                           y3="0.20543"
                           yFract="0.0232407"
                           z3="0.1548"
                           zFract="0.01870802"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68659"
                           xFract="0.19080727"
                           y3="1.4602"
                           yFract="0.16519532"
                           z3="1.27544"
                           zFract="0.15414054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70621"
                           xFract="0.98495079"
                           y3="0.03445"
                           yFract="0.0038974"
                           z3="2.6283"
                           zFract="0.3176375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38975"
                           xFract="0.15722517"
                           y3="1.71835"
                           yFract="0.19440034"
                           z3="4.33246"
                           zFract="0.52359007"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75332"
                           xFract="0.99028044"
                           y3="8.8232"
                           yFract="0.9981861"
                           z3="5.51916"
                           zFract="0.66700613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39139"
                           xFract="0.15741071"
                           y3="1.21818"
                           yFract="0.13781512"
                           z3="6.83569"
                           zFract="0.82611251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64199"
                           xFract="0.97768545"
                           y3="2.8449"
                           yFract="0.32184917"
                           z3="0.05864"
                           zFract="0.00708681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66674"
                           xFract="0.1885616"
                           y3="4.37985"
                           yFract="0.49550111"
                           z3="1.37709"
                           zFract="0.16642523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09192"
                           xFract="0.01039909"
                           y3="2.84743"
                           yFract="0.3221354"
                           z3="2.77009"
                           zFract="0.33477323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70379"
                           xFract="0.19275314"
                           y3="4.61993"
                           yFract="0.52266183"
                           z3="4.13266"
                           zFract="0.49944367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83266"
                           xFract="0.99925633"
                           y3="2.9971"
                           yFract="0.33906786"
                           z3="5.60447"
                           zFract="0.67731608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28355"
                           xFract="0.14521055"
                           y3="4.40289"
                           yFract="0.49810767"
                           z3="7.1744"
                           zFract="0.86704657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72777"
                           xFract="0.98738991"
                           y3="5.99055"
                           yFract="0.67772279"
                           z3="0.06279"
                           zFract="0.00758835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58769"
                           xFract="0.17961852"
                           y3="7.62444"
                           yFract="0.862568"
                           z3="1.27207"
                           zFract="0.15373326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14772"
                           xFract="0.01671186"
                           y3="5.92565"
                           yFract="0.67038053"
                           z3="2.63736"
                           zFract="0.31873243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44566"
                           xFract="0.16355038"
                           y3="7.29475"
                           yFract="0.82526952"
                           z3="4.00507"
                           zFract="0.48402406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06231"
                           xFract="0.00704925"
                           y3="5.89462"
                           yFract="0.66687004"
                           z3="5.42291"
                           zFract="0.65537404"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50746"
                           xFract="0.17054194"
                           y3="7.51851"
                           yFract="0.85058393"
                           z3="6.93446"
                           zFract="0.83804914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10246"
                           xFract="0.35098745"
                           y3="0.16042"
                           yFract="0.01814863"
                           z3="8.08547"
                           zFract="0.97715196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46503"
                           xFract="0.50513769"
                           y3="1.22177"
                           yFract="0.13822126"
                           z3="1.35748"
                           zFract="0.16405531"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94111"
                           xFract="0.3327336"
                           y3="0.2460"
                           yFract="0.02783047"
                           z3="3.02514"
                           zFract="0.36559674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4409"
                           xFract="0.50240782"
                           y3="1.61869"
                           yFract="0.18312561"
                           z3="4.57781"
                           zFract="0.55324131"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01857"
                           xFract="0.34149681"
                           y3="8.68569"
                           yFract="0.98262932"
                           z3="5.31271"
                           zFract="0.64205606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64677"
                           xFract="0.5256983"
                           y3="1.38293"
                           yFract="0.15645361"
                           z3="6.89294"
                           zFract="0.83303133"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90969"
                           xFract="0.32917899"
                           y3="2.77788"
                           yFract="0.31426707"
                           z3="8.20569"
                           zFract="0.99168089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40103"
                           xFract="0.49789724"
                           y3="4.4625"
                           yFract="0.50485147"
                           z3="1.07165"
                           zFract="0.12951194"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11498"
                           xFract="0.35240386"
                           y3="2.97254"
                           yFract="0.33628934"
                           z3="2.81204"
                           zFract="0.339843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23937"
                           xFract="0.47960833"
                           y3="4.30798"
                           yFract="0.48737031"
                           z3="4.28574"
                           zFract="0.51794383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89069"
                           xFract="0.32702949"
                           y3="2.85871"
                           yFract="0.32341153"
                           z3="5.7504"
                           zFract="0.69495214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24968"
                           xFract="0.48077472"
                           y3="4.4043"
                           yFract="0.49826719"
                           z3="6.91309"
                           zFract="0.83546652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8374"
                           xFract="0.32100068"
                           y3="5.96097"
                           yFract="0.67437635"
                           z3="8.24665"
                           zFract="0.99663102"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42377"
                           xFract="0.50046987"
                           y3="7.58137"
                           yFract="0.85769541"
                           z3="1.33932"
                           zFract="0.16186062"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02934"
                           xFract="0.34271524"
                           y3="5.96061"
                           yFract="0.67433562"
                           z3="2.49575"
                           zFract="0.30161846"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40044"
                           xFract="0.4978305"
                           y3="7.16239"
                           yFract="0.81029537"
                           z3="3.94071"
                           zFract="0.47624597"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89603"
                           xFract="0.32763361"
                           y3="5.94665"
                           yFract="0.6727563"
                           z3="5.66235"
                           zFract="0.68431105"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64267"
                           xFract="0.52523446"
                           y3="7.1371"
                           yFract="0.80743426"
                           z3="6.88335"
                           zFract="0.83187236"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00601"
                           xFract="0.67947181"
                           y3="8.70281"
                           yFract="0.98456614"
                           z3="8.21803"
                           zFract="0.99317222"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16798"
                           xFract="0.81092778"
                           y3="1.56394"
                           yFract="0.17693163"
                           z3="1.76021"
                           zFract="0.21272637"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8861"
                           xFract="0.66590616"
                           y3="8.64385"
                           yFract="0.97789588"
                           z3="2.98222"
                           zFract="0.36040974"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39637"
                           xFract="0.83676599"
                           y3="1.72329"
                           yFract="0.19495921"
                           z3="4.20423"
                           zFract="0.50809311"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75031"
                           xFract="0.65054396"
                           y3="8.82781"
                           yFract="0.99870764"
                           z3="5.4242"
                           zFract="0.65552994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26505"
                           xFract="0.8219095"
                           y3="1.42589"
                           yFract="0.16131376"
                           z3="6.61258"
                           zFract="0.79914903"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09135"
                           xFract="0.68912649"
                           y3="2.88853"
                           yFract="0.32678512"
                           z3="8.26273"
                           zFract="0.99857434"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33971"
                           xFract="0.83035594"
                           y3="4.42239"
                           yFract="0.50031374"
                           z3="1.48225"
                           zFract="0.17913411"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77743"
                           xFract="0.6536121"
                           y3="3.13593"
                           yFract="0.35477397"
                           z3="2.94208"
                           zFract="0.35555871"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54699"
                           xFract="0.85380593"
                           y3="4.53305"
                           yFract="0.51283293"
                           z3="3.95318"
                           zFract="0.47775301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.93085"
                           xFract="0.67096881"
                           y3="3.22874"
                           yFract="0.36527375"
                           z3="5.5405"
                           zFract="0.66958513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47319"
                           xFract="0.84545679"
                           y3="4.50019"
                           yFract="0.50911541"
                           z3="6.90712"
                           zFract="0.83474503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94872"
                           xFract="0.67299048"
                           y3="5.84112"
                           yFract="0.66081748"
                           z3="8.2584"
                           zFract="0.99805105"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10125"
                           xFract="0.80337848"
                           y3="7.07979"
                           yFract="0.80095067"
                           z3="1.48247"
                           zFract="0.1791607"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61445"
                           xFract="0.63517385"
                           y3="5.8397"
                           yFract="0.66065683"
                           z3="2.59516"
                           zFract="0.31363244"/>
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                           id="a52"
                           x3="7.41219"
                           xFract="0.83855574"
                           y3="7.05193"
                           yFract="0.79779881"
                           z3="4.02129"
                           zFract="0.48598429"/>
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                           id="a53"
                           x3="5.8557"
                           xFract="0.66246694"
                           y3="5.71343"
                           yFract="0.64637166"
                           z3="5.33567"
                           zFract="0.64483084"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53193"
                           xFract="0.85210216"
                           y3="7.3076"
                           yFract="0.82672327"
                           z3="6.78555"
                           zFract="0.82005295"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;;;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s11s38;s34s36s39;s11s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s13s39s44;s26s28s32s33s34s44s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.654">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55651"
                           xFract="0.96801493"
                           y3="0.22146"
                           yFract="0.02505421"
                           z3="0.15807"
                           zFract="0.01910321"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68517"
                           xFract="0.19064662"
                           y3="1.44863"
                           yFract="0.16388638"
                           z3="1.29154"
                           zFract="0.15608627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7014"
                           xFract="0.98440662"
                           y3="0.05161"
                           yFract="0.00583874"
                           z3="2.62495"
                           zFract="0.31723265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37757"
                           xFract="0.15584722"
                           y3="1.71241"
                           yFract="0.19372834"
                           z3="4.32223"
                           zFract="0.52235375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7427"
                           xFract="0.98907897"
                           y3="8.81235"
                           yFract="0.99695862"
                           z3="5.51368"
                           zFract="0.66634385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40028"
                           xFract="0.15841645"
                           y3="1.21168"
                           yFract="0.13707976"
                           z3="6.83174"
                           zFract="0.82563514"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6539"
                           xFract="0.97903285"
                           y3="2.84362"
                           yFract="0.32170436"
                           z3="0.04797"
                           zFract="0.00579731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66168"
                           xFract="0.18798915"
                           y3="4.38209"
                           yFract="0.49575452"
                           z3="1.36938"
                           zFract="0.16549345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08169"
                           xFract="0.00924175"
                           y3="2.84274"
                           yFract="0.32160481"
                           z3="2.77652"
                           zFract="0.33555031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69313"
                           xFract="0.19154715"
                           y3="4.62334"
                           yFract="0.52304761"
                           z3="4.1341"
                           zFract="0.4996177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83476"
                           xFract="0.9994939"
                           y3="3.00623"
                           yFract="0.34010076"
                           z3="5.61643"
                           zFract="0.67876148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28657"
                           xFract="0.14555221"
                           y3="4.41426"
                           yFract="0.49939398"
                           z3="7.15892"
                           zFract="0.86517577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73645"
                           xFract="0.9883719"
                           y3="5.97869"
                           yFract="0.67638105"
                           z3="0.06531"
                           zFract="0.0078929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.58157"
                           xFract="0.17892615"
                           y3="7.60383"
                           yFract="0.86023635"
                           z3="1.28756"
                           zFract="0.15560528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1550"
                           xFract="0.01753546"
                           y3="5.9131"
                           yFract="0.66896072"
                           z3="2.62843"
                           zFract="0.31765321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43826"
                           xFract="0.1627132"
                           y3="7.29847"
                           yFract="0.82569037"
                           z3="4.01509"
                           zFract="0.48523501"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0665"
                           xFract="0.00752328"
                           y3="5.91042"
                           yFract="0.66865753"
                           z3="5.41898"
                           zFract="0.65489909"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49599"
                           xFract="0.16924431"
                           y3="7.5272"
                           yFract="0.85156705"
                           z3="6.92819"
                           zFract="0.8372914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10635"
                           xFract="0.35142753"
                           y3="0.16152"
                           yFract="0.01827308"
                           z3="8.10245"
                           zFract="0.97920405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46268"
                           xFract="0.50487183"
                           y3="1.20509"
                           yFract="0.13633422"
                           z3="1.36648"
                           zFract="0.16514298"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94101"
                           xFract="0.33272229"
                           y3="0.24461"
                           yFract="0.02767321"
                           z3="3.0255"
                           zFract="0.36564025"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43913"
                           xFract="0.50220757"
                           y3="1.61493"
                           yFract="0.18270023"
                           z3="4.58381"
                           zFract="0.55396643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01698"
                           xFract="0.34131693"
                           y3="8.6837"
                           yFract="0.98240419"
                           z3="5.30757"
                           zFract="0.64143488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6456"
                           xFract="0.52556593"
                           y3="1.37628"
                           yFract="0.15570128"
                           z3="6.90561"
                           zFract="0.83456254"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91008"
                           xFract="0.32922312"
                           y3="2.78238"
                           yFract="0.31477616"
                           z3="8.20953"
                           zFract="0.99214497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40199"
                           xFract="0.49800585"
                           y3="4.45618"
                           yFract="0.50413647"
                           z3="1.06599"
                           zFract="0.12882791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12997"
                           xFract="0.35409971"
                           y3="2.99421"
                           yFract="0.33874091"
                           z3="2.82011"
                           zFract="0.34081829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23633"
                           xFract="0.47926441"
                           y3="4.31642"
                           yFract="0.48832515"
                           z3="4.29232"
                           zFract="0.51873904"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89501"
                           xFract="0.32751822"
                           y3="2.86325"
                           yFract="0.32392515"
                           z3="5.75623"
                           zFract="0.69565671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2548"
                           xFract="0.48135395"
                           y3="4.39143"
                           yFract="0.49681118"
                           z3="6.90802"
                           zFract="0.8348538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83194"
                           xFract="0.32038298"
                           y3="5.95569"
                           yFract="0.67377901"
                           z3="8.2385"
                           zFract="0.99564607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42691"
                           xFract="0.5008251"
                           y3="7.58092"
                           yFract="0.8576445"
                           z3="1.34416"
                           zFract="0.16244555"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03597"
                           xFract="0.3434653"
                           y3="5.97128"
                           yFract="0.67554274"
                           z3="2.4950"
                           zFract="0.30152782"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39891"
                           xFract="0.4976574"
                           y3="7.1588"
                           yFract="0.80988923"
                           z3="3.93458"
                           zFract="0.47550514"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90526"
                           xFract="0.32867782"
                           y3="5.95252"
                           yFract="0.67342038"
                           z3="5.67057"
                           zFract="0.68530446"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64684"
                           xFract="0.52570622"
                           y3="7.14444"
                           yFract="0.80826465"
                           z3="6.88394"
                           zFract="0.83194366"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99012"
                           xFract="0.67767414"
                           y3="8.68861"
                           yFract="0.98295966"
                           z3="8.21174"
                           zFract="0.99241205"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1662"
                           xFract="0.81072641"
                           y3="1.56726"
                           yFract="0.17730723"
                           z3="1.7563"
                           zFract="0.21225383"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89043"
                           xFract="0.66639602"
                           y3="8.64487"
                           yFract="0.97801127"
                           z3="2.97735"
                           zFract="0.35982119"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39622"
                           xFract="0.83674902"
                           y3="1.7455"
                           yFract="0.19747187"
                           z3="4.21245"
                           zFract="0.50908652"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74902"
                           xFract="0.65039802"
                           y3="8.81636"
                           yFract="0.99741228"
                           z3="5.41317"
                           zFract="0.65419694"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25727"
                           xFract="0.82102933"
                           y3="1.42572"
                           yFract="0.16129453"
                           z3="6.60508"
                           zFract="0.79824264"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09572"
                           xFract="0.68962088"
                           y3="2.89562"
                           yFract="0.32758723"
                           z3="8.26519"
                           zFract="0.99887164"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34418"
                           xFract="0.83086164"
                           y3="4.41622"
                           yFract="0.49961572"
                           z3="1.46582"
                           zFract="0.1771485"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78661"
                           xFract="0.65465065"
                           y3="3.13169"
                           yFract="0.35429429"
                           z3="2.93283"
                           zFract="0.35444082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56139"
                           xFract="0.85543503"
                           y3="4.52489"
                           yFract="0.51190977"
                           z3="3.9546"
                           zFract="0.47792462"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92242"
                           xFract="0.67001511"
                           y3="3.23977"
                           yFract="0.3665216"
                           z3="5.55832"
                           zFract="0.67173872"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46715"
                           xFract="0.84477347"
                           y3="4.49584"
                           yFract="0.50862329"
                           z3="6.90207"
                           zFract="0.83413472"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93487"
                           xFract="0.6714236"
                           y3="5.84851"
                           yFract="0.66165352"
                           z3="8.2644"
                           zFract="0.99877616"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11192"
                           xFract="0.8045856"
                           y3="7.07837"
                           yFract="0.80079002"
                           z3="1.47945"
                           zFract="0.17879573"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60995"
                           xFract="0.63466476"
                           y3="5.81155"
                           yFract="0.65747217"
                           z3="2.59162"
                           zFract="0.31320462"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41274"
                           xFract="0.83861796"
                           y3="7.05271"
                           yFract="0.79788706"
                           z3="4.01494"
                           zFract="0.48521688"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85259"
                           xFract="0.6621151"
                           y3="5.71555"
                           yFract="0.6466115"
                           z3="5.32433"
                           zFract="0.64346037"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53446"
                           xFract="0.85238839"
                           y3="7.32411"
                           yFract="0.82859108"
                           z3="6.79489"
                           zFract="0.82118171"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;;;;;s8s10s14;s10s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s11s38;s34s36s39;s11s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s13s39s44;s26s28s32s33s34s44s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.655">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56698"
                           xFract="0.96919942"
                           y3="0.23668"
                           yFract="0.02677608"
                           z3="0.16094"
                           zFract="0.01945006"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68223"
                           xFract="0.19031401"
                           y3="1.43674"
                           yFract="0.16254124"
                           z3="1.30865"
                           zFract="0.15815406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69736"
                           xFract="0.98394957"
                           y3="0.06801"
                           yFract="0.00769411"
                           z3="2.62285"
                           zFract="0.31697886"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36648"
                           xFract="0.15459259"
                           y3="1.70472"
                           yFract="0.19285835"
                           z3="4.3113"
                           zFract="0.52103282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73262"
                           xFract="0.9879386"
                           y3="8.80127"
                           yFract="0.99570511"
                           z3="5.50626"
                           zFract="0.66544713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40887"
                           xFract="0.15938825"
                           y3="1.2063"
                           yFract="0.13647111"
                           z3="6.82829"
                           zFract="0.8252182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66624"
                           xFract="0.9804289"
                           y3="2.84173"
                           yFract="0.32149055"
                           z3="0.03768"
                           zFract="0.00455373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65554"
                           xFract="0.18729452"
                           y3="4.38346"
                           yFract="0.49590952"
                           z3="1.3618"
                           zFract="0.16457739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07236"
                           xFract="0.00818623"
                           y3="2.83931"
                           yFract="0.32121677"
                           z3="2.78169"
                           zFract="0.33617512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68193"
                           xFract="0.19028007"
                           y3="4.62538"
                           yFract="0.5232784"
                           z3="4.13509"
                           zFract="0.49973735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83711"
                           xFract="0.99975976"
                           y3="3.0163"
                           yFract="0.34124"
                           z3="5.62858"
                           zFract="0.68022984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29021"
                           xFract="0.14596401"
                           y3="4.42545"
                           yFract="0.50065993"
                           z3="7.14253"
                           zFract="0.86319499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7461"
                           xFract="0.98946362"
                           y3="5.96709"
                           yFract="0.67506871"
                           z3="0.06837"
                           zFract="0.00826271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.57517"
                           xFract="0.1782021"
                           y3="7.58375"
                           yFract="0.85796466"
                           z3="1.30313"
                           zFract="0.15748695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16268"
                           xFract="0.01840431"
                           y3="5.90041"
                           yFract="0.66752507"
                           z3="2.61867"
                           zFract="0.31647369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43144"
                           xFract="0.16194164"
                           y3="7.30301"
                           yFract="0.82620399"
                           z3="4.02517"
                           zFract="0.4864532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07151"
                           xFract="0.00809007"
                           y3="5.92558"
                           yFract="0.67037261"
                           z3="5.41622"
                           zFract="0.65456554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48376"
                           xFract="0.16786071"
                           y3="7.53557"
                           yFract="0.85251397"
                           z3="6.92211"
                           zFract="0.83655661"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10966"
                           xFract="0.351802"
                           y3="0.16081"
                           yFract="0.01819275"
                           z3="8.11891"
                           zFract="0.98119328"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46136"
                           xFract="0.5047225"
                           y3="1.19056"
                           yFract="0.13469041"
                           z3="1.37615"
                           zFract="0.16631163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94095"
                           xFract="0.3327155"
                           y3="0.24293"
                           yFract="0.02748315"
                           z3="3.02474"
                           zFract="0.3655484"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43737"
                           xFract="0.50200846"
                           y3="1.61192"
                           yFract="0.1823597"
                           z3="4.58655"
                           zFract="0.55429757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01526"
                           xFract="0.34112234"
                           y3="8.68154"
                           yFract="0.98215982"
                           z3="5.3045"
                           zFract="0.64106386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64431"
                           xFract="0.52541999"
                           y3="1.37113"
                           yFract="0.15511865"
                           z3="6.91884"
                           zFract="0.83616142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91137"
                           xFract="0.32936906"
                           y3="2.78727"
                           yFract="0.31532938"
                           z3="8.21303"
                           zFract="0.99256795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40239"
                           xFract="0.4980511"
                           y3="4.4484"
                           yFract="0.50325631"
                           z3="1.06135"
                           zFract="0.12826716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14408"
                           xFract="0.355696"
                           y3="3.01433"
                           yFract="0.34101713"
                           z3="2.82702"
                           zFract="0.34165338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23288"
                           xFract="0.4788741"
                           y3="4.32635"
                           yFract="0.48944855"
                           z3="4.2989"
                           zFract="0.51953425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89809"
                           xFract="0.32786666"
                           y3="2.86832"
                           yFract="0.32449872"
                           z3="5.76203"
                           zFract="0.69635766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26087"
                           xFract="0.48204067"
                           y3="4.37918"
                           yFract="0.49542531"
                           z3="6.90336"
                           zFract="0.83429062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82704"
                           xFract="0.31982864"
                           y3="5.95112"
                           yFract="0.673262"
                           z3="8.23025"
                           zFract="0.99464904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4294"
                           xFract="0.5011068"
                           y3="7.5798"
                           yFract="0.85751779"
                           z3="1.3487"
                           zFract="0.16299422"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04181"
                           xFract="0.34412599"
                           y3="5.98128"
                           yFract="0.67667406"
                           z3="2.49465"
                           zFract="0.30148552"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39636"
                           xFract="0.49736892"
                           y3="7.15614"
                           yFract="0.8095883"
                           z3="3.93074"
                           zFract="0.47504107"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91415"
                           xFract="0.32968356"
                           y3="5.95877"
                           yFract="0.67412746"
                           z3="5.67849"
                           zFract="0.68626161"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64975"
                           xFract="0.52603543"
                           y3="7.1528"
                           yFract="0.80921044"
                           z3="6.88404"
                           zFract="0.83195574"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97532"
                           xFract="0.67599979"
                           y3="8.67518"
                           yFract="0.9814403"
                           z3="8.20556"
                           zFract="0.99166518"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16369"
                           xFract="0.81044244"
                           y3="1.57046"
                           yFract="0.17766925"
                           z3="1.75104"
                           zFract="0.21161815"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89531"
                           xFract="0.6669481"
                           y3="8.64748"
                           yFract="0.97830655"
                           z3="2.97204"
                           zFract="0.35917946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39526"
                           xFract="0.83664042"
                           y3="1.76614"
                           yFract="0.19980692"
                           z3="4.22022"
                           zFract="0.51002555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.74945"
                           xFract="0.65044667"
                           y3="8.80269"
                           yFract="0.99586576"
                           z3="5.40222"
                           zFract="0.6528736"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24943"
                           xFract="0.82014238"
                           y3="1.42586"
                           yFract="0.16131037"
                           z3="6.59926"
                           zFract="0.79753927"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09915"
                           xFract="0.69000892"
                           y3="2.9027"
                           yFract="0.3283882"
                           z3="8.2675"
                           zFract="0.99915081"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34892"
                           xFract="0.83139788"
                           y3="4.40993"
                           yFract="0.49890412"
                           z3="1.44934"
                           zFract="0.17515685"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79508"
                           xFract="0.65560888"
                           y3="3.12724"
                           yFract="0.35379086"
                           z3="2.92303"
                           zFract="0.35325646"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57514"
                           xFract="0.8569906"
                           y3="4.51615"
                           yFract="0.510921"
                           z3="3.95661"
                           zFract="0.47816753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91475"
                           xFract="0.66914739"
                           y3="3.25011"
                           yFract="0.36769138"
                           z3="5.57624"
                           zFract="0.67390441"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4610"
                           xFract="0.84407771"
                           y3="4.49198"
                           yFract="0.5081866"
                           z3="6.89715"
                           zFract="0.83354012"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92135"
                           xFract="0.66989406"
                           y3="5.85519"
                           yFract="0.66240925"
                           z3="8.26941"
                           zFract="0.99938163"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12448"
                           xFract="0.80600654"
                           y3="7.07924"
                           yFract="0.80088845"
                           z3="1.4766"
                           zFract="0.17845129"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60592"
                           xFract="0.63420884"
                           y3="5.78185"
                           yFract="0.65411215"
                           z3="2.58906"
                           zFract="0.31289524"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4128"
                           xFract="0.83862475"
                           y3="7.05483"
                           yFract="0.7981269"
                           z3="4.00886"
                           zFract="0.48448209"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85006"
                           xFract="0.66182888"
                           y3="5.71818"
                           yFract="0.64690903"
                           z3="5.31388"
                           zFract="0.64219746"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53537"
                           xFract="0.85249134"
                           y3="7.3403"
                           yFract="0.83042268"
                           z3="6.80442"
                           zFract="0.82233344"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;;;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s11s38;s34s36s39;s11s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s11s44s45;s22s24s28s30s40s42s45s46;s11s43s47;s30s36s48;s13s39s44;s26s28s32s33s34s44s45s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.656">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57746"
                           xFract="0.97038505"
                           y3="0.25107"
                           yFract="0.02840405"
                           z3="0.16338"
                           zFract="0.01974494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67789"
                           xFract="0.18982302"
                           y3="1.42475"
                           yFract="0.16118479"
                           z3="1.32663"
                           zFract="0.160327"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69412"
                           xFract="0.98358302"
                           y3="0.08355"
                           yFract="0.00945218"
                           z3="2.62204"
                           zFract="0.31688097"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35652"
                           xFract="0.1534658"
                           y3="1.69539"
                           yFract="0.19180283"
                           z3="4.29987"
                           zFract="0.51965148"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72313"
                           xFract="0.98686498"
                           y3="8.79017"
                           yFract="0.99444935"
                           z3="5.49692"
                           zFract="0.66431836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41711"
                           xFract="0.16032046"
                           y3="1.20204"
                           yFract="0.13598917"
                           z3="6.82527"
                           zFract="0.82485322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67901"
                           xFract="0.9818736"
                           y3="2.83924"
                           yFract="0.32120885"
                           z3="0.02776"
                           zFract="0.00335487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64844"
                           xFract="0.18649128"
                           y3="4.38397"
                           yFract="0.49596721"
                           z3="1.3544"
                           zFract="0.16368308"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06397"
                           xFract="0.00723705"
                           y3="2.83716"
                           yFract="0.32097353"
                           z3="2.78546"
                           zFract="0.33663074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67031"
                           xFract="0.18896548"
                           y3="4.62611"
                           yFract="0.52336099"
                           z3="4.13571"
                           zFract="0.49981227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00059"
                           xFract="0.00006675"
                           y3="3.02711"
                           yFract="0.34246295"
                           z3="5.64081"
                           zFract="0.68170788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29448"
                           xFract="0.14644709"
                           y3="4.4364"
                           yFract="0.50189872"
                           z3="7.1253"
                           zFract="0.8611127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75663"
                           xFract="0.9906549"
                           y3="5.95584"
                           yFract="0.67379598"
                           z3="0.07186"
                           zFract="0.00868448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56847"
                           xFract="0.17744412"
                           y3="7.56429"
                           yFract="0.85576312"
                           z3="1.31867"
                           zFract="0.15936501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17067"
                           xFract="0.01930824"
                           y3="5.88768"
                           yFract="0.6660849"
                           z3="2.60823"
                           zFract="0.31521199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42523"
                           xFract="0.16123909"
                           y3="7.30834"
                           yFract="0.82680698"
                           z3="4.03513"
                           zFract="0.4876569"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07715"
                           xFract="0.00872813"
                           y3="5.94004"
                           yFract="0.67200849"
                           z3="5.41472"
                           zFract="0.65438426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47086"
                           xFract="0.16640131"
                           y3="7.54359"
                           yFract="0.85342128"
                           z3="6.91629"
                           zFract="0.83585325"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11221"
                           xFract="0.35209048"
                           y3="0.15822"
                           yFract="0.01789974"
                           z3="8.13477"
                           zFract="0.98311001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46113"
                           xFract="0.50469648"
                           y3="1.17832"
                           yFract="0.13330568"
                           z3="1.38652"
                           zFract="0.16756487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94095"
                           xFract="0.3327155"
                           y3="0.24091"
                           yFract="0.02725463"
                           z3="3.02293"
                           zFract="0.36532966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4357"
                           xFract="0.50181953"
                           y3="1.6097"
                           yFract="0.18210855"
                           z3="4.58619"
                           zFract="0.55425406"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01345"
                           xFract="0.34091757"
                           y3="8.67923"
                           yFract="0.98189849"
                           z3="5.3035"
                           zFract="0.64094301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64295"
                           xFract="0.52526613"
                           y3="1.36744"
                           yFract="0.1547012"
                           z3="6.9324"
                           zFract="0.83780019"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91338"
                           xFract="0.32959645"
                           y3="2.79238"
                           yFract="0.31590748"
                           z3="8.21629"
                           zFract="0.99296193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40213"
                           xFract="0.49802169"
                           y3="4.43919"
                           yFract="0.50221436"
                           z3="1.05771"
                           zFract="0.12782725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1572"
                           xFract="0.35718029"
                           y3="3.03278"
                           yFract="0.34310441"
                           z3="2.83267"
                           zFract="0.3423362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22913"
                           xFract="0.47844986"
                           y3="4.33771"
                           yFract="0.49073373"
                           z3="4.30546"
                           zFract="0.52032704"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89981"
                           xFract="0.32806125"
                           y3="2.87377"
                           yFract="0.32511529"
                           z3="5.76767"
                           zFract="0.69703927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26784"
                           xFract="0.4828292"
                           y3="4.36774"
                           yFract="0.49413108"
                           z3="6.89924"
                           zFract="0.83379271"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82275"
                           xFract="0.3193433"
                           y3="5.9473"
                           yFract="0.67282983"
                           z3="8.22195"
                           zFract="0.99364596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43127"
                           xFract="0.50131836"
                           y3="7.57789"
                           yFract="0.85730171"
                           z3="1.35299"
                           zFract="0.16351268"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04672"
                           xFract="0.34468147"
                           y3="5.99038"
                           yFract="0.67770356"
                           z3="2.49461"
                           zFract="0.30148069"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39297"
                           xFract="0.4969854"
                           y3="7.15445"
                           yFract="0.8093971"
                           z3="3.92909"
                           zFract="0.47484166"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92261"
                           xFract="0.33064066"
                           y3="5.96538"
                           yFract="0.67487526"
                           z3="5.68605"
                           zFract="0.68717526"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65133"
                           xFract="0.52621418"
                           y3="7.16208"
                           yFract="0.8102603"
                           z3="6.88356"
                           zFract="0.83189773"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96177"
                           xFract="0.67446685"
                           y3="8.6626"
                           yFract="0.9800171"
                           z3="8.19958"
                           zFract="0.99094248"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16043"
                           xFract="0.81007363"
                           y3="1.57349"
                           yFract="0.17801204"
                           z3="1.7444"
                           zFract="0.21081568"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90072"
                           xFract="0.66756015"
                           y3="8.6516"
                           yFract="0.97877265"
                           z3="2.96634"
                           zFract="0.3584906"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39346"
                           xFract="0.83643678"
                           y3="1.78516"
                           yFract="0.20195869"
                           z3="4.22755"
                           zFract="0.5109114"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75154"
                           xFract="0.65068312"
                           y3="8.7870"
                           yFract="0.99409072"
                           z3="5.39142"
                           zFract="0.65156839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24157"
                           xFract="0.81925316"
                           y3="1.42624"
                           yFract="0.16135336"
                           z3="6.59513"
                           zFract="0.79704015"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10163"
                           xFract="0.69028949"
                           y3="2.90968"
                           yFract="0.32917786"
                           z3="8.26961"
                           zFract="0.99940581"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35393"
                           xFract="0.83196467"
                           y3="4.40358"
                           yFract="0.49818573"
                           z3="1.43291"
                           zFract="0.17317123"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80272"
                           xFract="0.65647321"
                           y3="3.1227"
                           yFract="0.35327724"
                           z3="2.91283"
                           zFract="0.35202376"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58817"
                           xFract="0.85846471"
                           y3="4.50696"
                           yFract="0.50988131"
                           z3="3.95922"
                           zFract="0.47848296"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90782"
                           xFract="0.66836338"
                           y3="3.25959"
                           yFract="0.36876388"
                           z3="5.59404"
                           zFract="0.67605559"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45478"
                           xFract="0.84337403"
                           y3="4.48883"
                           yFract="0.50783023"
                           z3="6.89247"
                           zFract="0.83297453"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90829"
                           xFract="0.66841655"
                           y3="5.86116"
                           yFract="0.66308464"
                           z3="8.27347"
                           zFract="0.9998723"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1387"
                           xFract="0.80761528"
                           y3="7.08223"
                           yFract="0.80122671"
                           z3="1.47397"
                           zFract="0.17813345"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60253"
                           xFract="0.63382532"
                           y3="5.75094"
                           yFract="0.65061524"
                           z3="2.58746"
                           zFract="0.31270187"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4124"
                           xFract="0.8385795"
                           y3="7.05819"
                           yFract="0.79850702"
                           z3="4.00297"
                           zFract="0.48377027"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84819"
                           xFract="0.66161732"
                           y3="5.72135"
                           yFract="0.64726766"
                           z3="5.30435"
                           zFract="0.64104573"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53471"
                           xFract="0.85241667"
                           y3="7.35599"
                           yFract="0.83219772"
                           z3="6.81425"
                           zFract="0.82352142"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;s4s6;s11;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s4s8s10s20s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s38;s34s36s39;s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s45s46;s43s47;s30s36s48;s13s39s44;s26s28s32s33s34s44s45s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.657">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58791"
                           xFract="0.97156727"
                           y3="0.26458"
                           yFract="0.02993246"
                           z3="0.16536"
                           zFract="0.01998422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67231"
                           xFract="0.18919174"
                           y3="1.41285"
                           yFract="0.15983852"
                           z3="1.34532"
                           zFract="0.16258573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69167"
                           xFract="0.98330585"
                           y3="0.09819"
                           yFract="0.01110843"
                           z3="2.62257"
                           zFract="0.31694502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34772"
                           xFract="0.15247023"
                           y3="1.68456"
                           yFract="0.19057761"
                           z3="4.28813"
                           zFract="0.51823266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71425"
                           xFract="0.98586037"
                           y3="8.77925"
                           yFract="0.99321395"
                           z3="5.48569"
                           zFract="0.66296118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42501"
                           xFract="0.1612142"
                           y3="1.19885"
                           yFract="0.13562828"
                           z3="6.82259"
                           zFract="0.82452934"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69221"
                           xFract="0.98336694"
                           y3="2.83619"
                           yFract="0.32086379"
                           z3="0.01819"
                           zFract="0.00219831"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64048"
                           xFract="0.18559075"
                           y3="4.38359"
                           yFract="0.49592422"
                           z3="1.34719"
                           zFract="0.16281173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0566"
                           xFract="0.00640327"
                           y3="2.83632"
                           yFract="0.3208785"
                           z3="2.78771"
                           zFract="0.33690265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65839"
                           xFract="0.18761695"
                           y3="4.62556"
                           yFract="0.52329877"
                           z3="4.1360"
                           zFract="0.49984732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00377"
                           xFract="0.00042651"
                           y3="3.03845"
                           yFract="0.34374587"
                           z3="5.6530"
                           zFract="0.68318107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29939"
                           xFract="0.14700257"
                           y3="4.4471"
                           yFract="0.50310923"
                           z3="7.10727"
                           zFract="0.85893372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76792"
                           xFract="0.99193216"
                           y3="5.94499"
                           yFract="0.6725685"
                           z3="0.07565"
                           zFract="0.00914252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.56147"
                           xFract="0.17665219"
                           y3="7.54557"
                           yFract="0.85364528"
                           z3="1.33408"
                           zFract="0.16122735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17887"
                           xFract="0.02023592"
                           y3="5.87499"
                           yFract="0.66464926"
                           z3="2.5973"
                           zFract="0.31389107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41962"
                           xFract="0.16060442"
                           y3="7.31443"
                           yFract="0.82749596"
                           z3="4.04484"
                           zFract="0.48883038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08325"
                           xFract="0.00941824"
                           y3="5.95376"
                           yFract="0.67356067"
                           z3="5.41454"
                           zFract="0.6543625"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4574"
                           xFract="0.16487855"
                           y3="7.5512"
                           yFract="0.85428222"
                           z3="6.91085"
                           zFract="0.83519581"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11383"
                           xFract="0.35227376"
                           y3="0.15372"
                           yFract="0.01739065"
                           z3="8.14996"
                           zFract="0.98494576"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46204"
                           xFract="0.50479943"
                           y3="1.16848"
                           yFract="0.13219246"
                           z3="1.3976"
                           zFract="0.16890392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94099"
                           xFract="0.33272003"
                           y3="0.2385"
                           yFract="0.02698198"
                           z3="3.02016"
                           zFract="0.3649949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43418"
                           xFract="0.50164757"
                           y3="1.60828"
                           yFract="0.1819479"
                           z3="4.58289"
                           zFract="0.55385524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01157"
                           xFract="0.34070488"
                           y3="8.67678"
                           yFract="0.98162131"
                           z3="5.30457"
                           zFract="0.64107232"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64156"
                           xFract="0.52510888"
                           y3="1.36518"
                           yFract="0.15444552"
                           z3="6.94606"
                           zFract="0.83945104"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91596"
                           xFract="0.32988833"
                           y3="2.79754"
                           yFract="0.31649124"
                           z3="8.21942"
                           zFract="0.9933402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40114"
                           xFract="0.49790969"
                           y3="4.42862"
                           yFract="0.50101856"
                           z3="1.0550"
                           zFract="0.12749974"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16921"
                           xFract="0.35853901"
                           y3="3.04949"
                           yFract="0.34499485"
                           z3="2.83697"
                           zFract="0.34285586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22516"
                           xFract="0.47800072"
                           y3="4.35042"
                           yFract="0.49217163"
                           z3="4.31202"
                           zFract="0.52111984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9001"
                           xFract="0.32809406"
                           y3="2.87946"
                           yFract="0.32575902"
                           z3="5.77297"
                           zFract="0.69767979"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27562"
                           xFract="0.48370936"
                           y3="4.35728"
                           yFract="0.49294772"
                           z3="6.89579"
                           zFract="0.83337576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81913"
                           xFract="0.31893376"
                           y3="5.94428"
                           yFract="0.67248817"
                           z3="8.21365"
                           zFract="0.99264288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43254"
                           xFract="0.50146203"
                           y3="7.57511"
                           yFract="0.8569872"
                           z3="1.35707"
                           zFract="0.16400576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.0506"
                           xFract="0.34512042"
                           y3="5.9984"
                           yFract="0.67861088"
                           z3="2.49486"
                           zFract="0.3015109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38894"
                           xFract="0.49652948"
                           y3="7.15371"
                           yFract="0.80931339"
                           z3="3.92952"
                           zFract="0.47489363"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93057"
                           xFract="0.33154119"
                           y3="5.97228"
                           yFract="0.67565587"
                           z3="5.69315"
                           zFract="0.68803331"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65153"
                           xFract="0.52623681"
                           y3="7.1722"
                           yFract="0.8114052"
                           z3="6.88245"
                           zFract="0.83176359"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94959"
                           xFract="0.67308891"
                           y3="8.65096"
                           yFract="0.97870025"
                           z3="8.19389"
                           zFract="0.99025483"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15648"
                           xFract="0.80962676"
                           y3="1.57636"
                           yFract="0.17833673"
                           z3="1.73639"
                           zFract="0.20984765"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90664"
                           xFract="0.66822989"
                           y3="8.65715"
                           yFract="0.97940053"
                           z3="2.96027"
                           zFract="0.35775702"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39079"
                           xFract="0.83613472"
                           y3="1.80253"
                           yFract="0.20392379"
                           z3="4.23446"
                           zFract="0.51174649"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.75518"
                           xFract="0.65109492"
                           y3="8.76953"
                           yFract="0.9921143"
                           z3="5.38085"
                           zFract="0.65029097"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2337"
                           xFract="0.81836281"
                           y3="1.42679"
                           yFract="0.16141558"
                           z3="6.5927"
                           zFract="0.79674648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10313"
                           xFract="0.69045919"
                           y3="2.91648"
                           yFract="0.32994716"
                           z3="8.27146"
                           zFract="0.99962938"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35925"
                           xFract="0.83256653"
                           y3="4.39721"
                           yFract="0.49746508"
                           z3="1.41665"
                           zFract="0.17120617"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80942"
                           xFract="0.6572312"
                           y3="3.11817"
                           yFract="0.35276475"
                           z3="2.90237"
                           zFract="0.35075964"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60044"
                           xFract="0.85985284"
                           y3="4.49742"
                           yFract="0.50880204"
                           z3="3.96244"
                           zFract="0.4788721"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9016"
                           xFract="0.6676597"
                           y3="3.26806"
                           yFract="0.3697221"
                           z3="5.6115"
                           zFract="0.67816568"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44857"
                           xFract="0.84267148"
                           y3="4.48656"
                           yFract="0.50757342"
                           z3="6.88812"
                           zFract="0.83244882"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89579"
                           xFract="0.6670024"
                           y3="5.86645"
                           yFract="0.66368311"
                           z3="0.00209"
                           zFract="0.00025258"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.15436"
                           xFract="0.80938692"
                           y3="7.08715"
                           yFract="0.80178332"
                           z3="1.47162"
                           zFract="0.17784945"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59989"
                           xFract="0.63352665"
                           y3="5.71917"
                           yFract="0.64702103"
                           z3="2.58681"
                           zFract="0.31262332"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41158"
                           xFract="0.83848673"
                           y3="7.06265"
                           yFract="0.79901159"
                           z3="3.99719"
                           zFract="0.48307174"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84705"
                           xFract="0.66148835"
                           y3="5.7251"
                           yFract="0.64769191"
                           z3="5.2958"
                           zFract="0.64001244"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53256"
                           xFract="0.85217344"
                           y3="7.37102"
                           yFract="0.8338981"
                           z3="6.82447"
                           zFract="0.82475654"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;s4s6;s11;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s2s8s10s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s38;s34s36s39;s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s46;s43s47;s26s32s44;s13s39s49;s26s28s32s33s34s44s45s49s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.658">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59827"
                           xFract="0.97273932"
                           y3="0.27717"
                           yFract="0.03135679"
                           z3="0.16687"
                           zFract="0.02016671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66562"
                           xFract="0.18843489"
                           y3="1.40122"
                           yFract="0.15852279"
                           z3="1.36455"
                           zFract="0.16490973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6900"
                           xFract="0.98311692"
                           y3="0.11188"
                           yFract="0.01265721"
                           z3="2.62446"
                           zFract="0.31717343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3401"
                           xFract="0.15160817"
                           y3="1.67234"
                           yFract="0.18919514"
                           z3="4.27625"
                           zFract="0.51679693"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70599"
                           xFract="0.9849259"
                           y3="8.76869"
                           yFract="0.99201927"
                           z3="5.47262"
                           zFract="0.66138164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43252"
                           xFract="0.16206383"
                           y3="1.19672"
                           yFract="0.1353873"
                           z3="6.8202"
                           zFract="0.8242405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70583"
                           xFract="0.9849078"
                           y3="2.83262"
                           yFract="0.32045991"
                           z3="0.00896"
                           zFract="0.00108284"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63178"
                           xFract="0.1846065"
                           y3="4.38232"
                           yFract="0.49578054"
                           z3="1.3402"
                           zFract="0.16196697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05029"
                           xFract="0.00568941"
                           y3="2.83679"
                           yFract="0.32093167"
                           z3="2.78836"
                           zFract="0.33698121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64629"
                           xFract="0.18624805"
                           y3="4.62379"
                           yFract="0.52309852"
                           z3="4.13604"
                           zFract="0.49985216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00748"
                           xFract="0.00084623"
                           y3="3.05011"
                           yFract="0.34506499"
                           z3="5.66498"
                           zFract="0.68462889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30496"
                           xFract="0.14763271"
                           y3="4.4575"
                           yFract="0.50428581"
                           z3="7.08853"
                           zFract="0.85666894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77989"
                           xFract="0.99328635"
                           y3="5.9346"
                           yFract="0.67139306"
                           z3="0.07961"
                           zFract="0.00962109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.55415"
                           xFract="0.17582407"
                           y3="7.5277"
                           yFract="0.85162362"
                           z3="1.34926"
                           zFract="0.16306189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18716"
                           xFract="0.02117378"
                           y3="5.86241"
                           yFract="0.66322606"
                           z3="2.58607"
                           zFract="0.31253389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41463"
                           xFract="0.16003989"
                           y3="7.32125"
                           yFract="0.82826752"
                           z3="4.05414"
                           zFract="0.48995431"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08961"
                           xFract="0.01013776"
                           y3="5.96671"
                           yFract="0.67502572"
                           z3="5.41572"
                           zFract="0.65450511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44345"
                           xFract="0.16330036"
                           y3="7.55837"
                           yFract="0.85509337"
                           z3="6.90587"
                           zFract="0.83459396"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1144"
                           xFract="0.35233824"
                           y3="0.14732"
                           yFract="0.0166666"
                           z3="8.16444"
                           zFract="0.98669571"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46412"
                           xFract="0.50503474"
                           y3="1.16114"
                           yFract="0.13136207"
                           z3="1.40935"
                           zFract="0.17032394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9411"
                           xFract="0.33273247"
                           y3="0.23563"
                           yFract="0.02665729"
                           z3="3.01655"
                           zFract="0.36455862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43288"
                           xFract="0.5015005"
                           y3="1.60761"
                           yFract="0.1818721"
                           z3="4.57688"
                           zFract="0.55312892"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00967"
                           xFract="0.34048993"
                           y3="8.67426"
                           yFract="0.98133622"
                           z3="5.30765"
                           zFract="0.64144454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64015"
                           xFract="0.52494936"
                           y3="1.36428"
                           yFract="0.1543437"
                           z3="6.95958"
                           zFract="0.84108497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91894"
                           xFract="0.33022547"
                           y3="2.80259"
                           yFract="0.31706256"
                           z3="8.2225"
                           zFract="0.99371243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39936"
                           xFract="0.49770831"
                           y3="4.41673"
                           yFract="0.49967342"
                           z3="1.05319"
                           zFract="0.127281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18003"
                           xFract="0.35976309"
                           y3="3.06439"
                           yFract="0.34668051"
                           z3="2.83987"
                           zFract="0.34320634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22104"
                           xFract="0.47753462"
                           y3="4.36436"
                           yFract="0.49374869"
                           z3="4.31858"
                           zFract="0.52191263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89892"
                           xFract="0.32796056"
                           y3="2.88526"
                           yFract="0.32641518"
                           z3="5.77781"
                           zFract="0.69826471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28409"
                           xFract="0.48466759"
                           y3="4.34797"
                           yFract="0.49189446"
                           z3="6.89314"
                           zFract="0.8330555"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81622"
                           xFract="0.31860455"
                           y3="5.94208"
                           yFract="0.67223928"
                           z3="8.20542"
                           zFract="0.99164826"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4333"
                           xFract="0.50154801"
                           y3="7.57141"
                           yFract="0.85656862"
                           z3="1.36101"
                           zFract="0.16448192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05336"
                           xFract="0.34543267"
                           y3="6.00515"
                           yFract="0.67937452"
                           z3="2.49534"
                           zFract="0.30156891"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38448"
                           xFract="0.49602491"
                           y3="7.15391"
                           yFract="0.80933601"
                           z3="3.93188"
                           zFract="0.47517884"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93796"
                           xFract="0.33237724"
                           y3="5.97945"
                           yFract="0.67646703"
                           z3="5.69975"
                           zFract="0.68883094"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65032"
                           xFract="0.52609992"
                           y3="7.18304"
                           yFract="0.81263155"
                           z3="6.88065"
                           zFract="0.83154605"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93891"
                           xFract="0.67188066"
                           y3="8.64034"
                           yFract="0.97749878"
                           z3="8.18859"
                           zFract="0.98961431"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15186"
                           xFract="0.80910409"
                           y3="1.57901"
                           yFract="0.17863653"
                           z3="1.72698"
                           zFract="0.20871043"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91303"
                           xFract="0.6689528"
                           y3="8.66405"
                           yFract="0.98018114"
                           z3="2.95388"
                           zFract="0.35698477"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38724"
                           xFract="0.8357331"
                           y3="1.81822"
                           yFract="0.20569883"
                           z3="4.24098"
                           zFract="0.51253445"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76028"
                           xFract="0.65167189"
                           y3="8.75051"
                           yFract="0.98996253"
                           z3="5.37057"
                           zFract="0.64904861"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22587"
                           xFract="0.81747699"
                           y3="1.42744"
                           yFract="0.16148912"
                           z3="6.59195"
                           zFract="0.79665584"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10363"
                           xFract="0.69051576"
                           y3="2.92304"
                           yFract="0.33068931"
                           z3="8.27302"
                           zFract="0.99981791"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36488"
                           xFract="0.83320347"
                           y3="4.3909"
                           yFract="0.49675122"
                           z3="1.40063"
                           zFract="0.16927011"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81508"
                           xFract="0.65787152"
                           y3="3.11374"
                           yFract="0.35226358"
                           z3="2.89178"
                           zFract="0.34947981"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61189"
                           xFract="0.8611482"
                           y3="4.48767"
                           yFract="0.507699"
                           z3="3.96627"
                           zFract="0.47933497"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89608"
                           xFract="0.66703521"
                           y3="3.27536"
                           yFract="0.37054797"
                           z3="5.62839"
                           zFract="0.68020688"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44242"
                           xFract="0.84197572"
                           y3="4.48532"
                           yFract="0.50743314"
                           z3="6.88422"
                           zFract="0.8319775"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88391"
                           xFract="0.6656584"
                           y3="5.87108"
                           yFract="0.66420691"
                           z3="0.0044"
                           zFract="0.00053175"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17124"
                           xFract="0.81129659"
                           y3="7.0938"
                           yFract="0.80253565"
                           z3="1.46957"
                           zFract="0.1776017"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59814"
                           xFract="0.63332867"
                           y3="5.68688"
                           yFract="0.643368"
                           z3="2.5871"
                           zFract="0.31265837"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41042"
                           xFract="0.8383555"
                           y3="7.06807"
                           yFract="0.79962476"
                           z3="3.99147"
                           zFract="0.48238046"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8467"
                           xFract="0.66144876"
                           y3="5.72947"
                           yFract="0.64818629"
                           z3="5.28826"
                           zFract="0.63910121"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5290"
                           xFract="0.85177069"
                           y3="7.38524"
                           yFract="0.83550683"
                           z3="6.83513"
                           zFract="0.82604483"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;s4s6;s11;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s8s10s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s3s38;s34s36s39;s24s40;s24s42;s7s13;s22s26s27s28s38s40s44;s44s45;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s13s39s49;s26s28s32s33s34s44s45s49s50;s5s39s46s50s51;s28s30s34s36s46s47s48s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.659">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60849"
                           xFract="0.97389553"
                           y3="0.28881"
                           yFract="0.03267365"
                           z3="0.16788"
                           zFract="0.02028877"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65799"
                           xFract="0.18757169"
                           y3="1.39003"
                           yFract="0.15725685"
                           z3="1.38416"
                           zFract="0.16727966"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68907"
                           xFract="0.98301171"
                           y3="0.12459"
                           yFract="0.01409511"
                           z3="2.62774"
                           zFract="0.31756983"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33363"
                           xFract="0.1508762"
                           y3="1.65885"
                           yFract="0.18766899"
                           z3="4.26438"
                           zFract="0.51536241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69831"
                           xFract="0.98405705"
                           y3="8.75868"
                           yFract="0.99088682"
                           z3="5.45779"
                           zFract="0.65958939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43963"
                           xFract="0.16286819"
                           y3="1.19561"
                           yFract="0.13526173"
                           z3="6.81804"
                           zFract="0.82397946"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71984"
                           xFract="0.98649278"
                           y3="2.82858"
                           yFract="0.32000286"
                           z3="0.00005"
                           zFract="0.00000604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62248"
                           xFract="0.18355438"
                           y3="4.38014"
                           yFract="0.49553392"
                           z3="1.33342"
                           zFract="0.16114759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04506"
                           xFract="0.00509773"
                           y3="2.83855"
                           yFract="0.32113079"
                           z3="2.78734"
                           zFract="0.33685794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63409"
                           xFract="0.18486784"
                           y3="4.62082"
                           yFract="0.52276252"
                           z3="4.13587"
                           zFract="0.49983161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01178"
                           xFract="0.00133269"
                           y3="3.06184"
                           yFract="0.34639203"
                           z3="5.67662"
                           zFract="0.68603562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31122"
                           xFract="0.14834092"
                           y3="4.4676"
                           yFract="0.50542844"
                           z3="7.06916"
                           zFract="0.85432802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79243"
                           xFract="0.99470503"
                           y3="5.9247"
                           yFract="0.67027305"
                           z3="0.08361"
                           zFract="0.01010451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.54653"
                           xFract="0.174962"
                           y3="7.51077"
                           yFract="0.84970829"
                           z3="1.36412"
                           zFract="0.16485777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19543"
                           xFract="0.02210938"
                           y3="5.85002"
                           yFract="0.66182435"
                           z3="2.57476"
                           zFract="0.31116704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41028"
                           xFract="0.15954777"
                           y3="7.32876"
                           yFract="0.82911714"
                           z3="4.06287"
                           zFract="0.49100935"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09605"
                           xFract="0.01086633"
                           y3="5.97885"
                           yFract="0.67639915"
                           z3="5.41828"
                           zFract="0.65481449"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42911"
                           xFract="0.16167805"
                           y3="7.56506"
                           yFract="0.85585023"
                           z3="6.90143"
                           zFract="0.83405737"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11382"
                           xFract="0.35227263"
                           y3="0.13907"
                           yFract="0.01573326"
                           z3="8.1782"
                           zFract="0.98835865"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46737"
                           xFract="0.50540242"
                           y3="1.15636"
                           yFract="0.1308213"
                           z3="1.4217"
                           zFract="0.17181647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9413"
                           xFract="0.3327551"
                           y3="0.23221"
                           yFract="0.02627038"
                           z3="3.01224"
                           zFract="0.36403774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43188"
                           xFract="0.50138737"
                           y3="1.60766"
                           yFract="0.18187776"
                           z3="4.5684"
                           zFract="0.55210409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00778"
                           xFract="0.34027611"
                           y3="8.67172"
                           yFract="0.98104887"
                           z3="5.3127"
                           zFract="0.64205485"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63873"
                           xFract="0.52478872"
                           y3="1.3647"
                           yFract="0.15439122"
                           z3="6.97273"
                           zFract="0.84267418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92216"
                           xFract="0.33058975"
                           y3="2.80736"
                           yFract="0.3176022"
                           z3="8.22563"
                           zFract="0.9940907"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39676"
                           xFract="0.49741417"
                           y3="4.40363"
                           yFract="0.49819139"
                           z3="1.05222"
                           zFract="0.12716377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18961"
                           xFract="0.3608469"
                           y3="3.07746"
                           yFract="0.34815915"
                           z3="2.84134"
                           zFract="0.34338399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21681"
                           xFract="0.47705607"
                           y3="4.37943"
                           yFract="0.49545359"
                           z3="4.32513"
                           zFract="0.52270422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89627"
                           xFract="0.32766076"
                           y3="2.89104"
                           yFract="0.32706908"
                           z3="5.78204"
                           zFract="0.69877592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29313"
                           xFract="0.4856903"
                           y3="4.33997"
                           yFract="0.49098941"
                           z3="6.89143"
                           zFract="0.83284885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81405"
                           xFract="0.31835905"
                           y3="5.94074"
                           yFract="0.67208769"
                           z3="8.19733"
                           zFract="0.99067056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43359"
                           xFract="0.50158082"
                           y3="7.56674"
                           yFract="0.85604029"
                           z3="1.36486"
                           zFract="0.1649472"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05495"
                           xFract="0.34561255"
                           y3="6.01047"
                           yFract="0.67997638"
                           z3="2.49604"
                           zFract="0.30165351"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37978"
                           xFract="0.49549319"
                           y3="7.15505"
                           yFract="0.80946498"
                           z3="3.93599"
                           zFract="0.47567555"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94472"
                           xFract="0.33314201"
                           y3="5.98682"
                           yFract="0.67730081"
                           z3="5.70577"
                           zFract="0.68955848"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64764"
                           xFract="0.52579672"
                           y3="7.19451"
                           yFract="0.81392917"
                           z3="6.87814"
                           zFract="0.83124271"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92979"
                           xFract="0.67084889"
                           y3="8.63083"
                           yFract="0.9764229"
                           z3="8.1838"
                           zFract="0.98903542"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14667"
                           xFract="0.80851694"
                           y3="1.58142"
                           yFract="0.17890918"
                           z3="1.7162"
                           zFract="0.20740763"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91983"
                           xFract="0.6697221"
                           y3="8.6722"
                           yFract="0.98110317"
                           z3="2.9472"
                           zFract="0.35617747"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38283"
                           xFract="0.83523419"
                           y3="1.83222"
                           yFract="0.20728268"
                           z3="4.24712"
                           zFract="0.51327649"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.76673"
                           xFract="0.65240159"
                           y3="8.73023"
                           yFract="0.98766822"
                           z3="5.36063"
                           zFract="0.64784733"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21813"
                           xFract="0.81660135"
                           y3="1.42813"
                           yFract="0.16156718"
                           z3="6.59284"
                           zFract="0.7967634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10313"
                           xFract="0.69045919"
                           y3="2.92927"
                           yFract="0.33139412"
                           z3="8.27422"
                           zFract="0.99996294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37084"
                           xFract="0.83387773"
                           y3="4.3847"
                           yFract="0.4960498"
                           z3="1.38495"
                           zFract="0.16737513"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81961"
                           xFract="0.65838401"
                           y3="3.1095"
                           yFract="0.3517839"
                           z3="2.88115"
                           zFract="0.34819514"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62247"
                           xFract="0.86234513"
                           y3="4.47785"
                           yFract="0.50658804"
                           z3="3.97072"
                           zFract="0.47987277"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89124"
                           xFract="0.66648765"
                           y3="3.28134"
                           yFract="0.3712245"
                           z3="5.64448"
                           zFract="0.68215141"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4364"
                           xFract="0.84129467"
                           y3="4.48527"
                           yFract="0.50742748"
                           z3="6.88086"
                           zFract="0.83157143"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87272"
                           xFract="0.66439245"
                           y3="5.8751"
                           yFract="0.6646617"
                           z3="0.00599"
                           zFract="0.00072391"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18914"
                           xFract="0.81332165"
                           y3="7.10198"
                           yFract="0.80346107"
                           z3="1.46781"
                           zFract="0.177389"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.59734"
                           xFract="0.63323816"
                           y3="5.6544"
                           yFract="0.63969348"
                           z3="2.58833"
                           zFract="0.31280702"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40898"
                           xFract="0.83819259"
                           y3="7.07431"
                           yFract="0.80033071"
                           z3="3.98575"
                           zFract="0.48168918"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8472"
                           xFract="0.66150532"
                           y3="5.73447"
                           yFract="0.64875195"
                           z3="5.28176"
                           zFract="0.63831567"/>
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                           id="a54"
                           x3="7.52413"
                           xFract="0.85121974"
                           y3="7.39854"
                           yFract="0.83701149"
                           z3="6.84629"
                           zFract="0.82739355"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s1;;s2s4s8;;s4s6;s11;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s8s10s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3s7;s32s34;s38;s34s36s39;s24s40;s24s30s42;s7s13;s22s26s27s28s38s40s44;s40s44s45;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s13s39s49;s26s28s32s33s34s44s45s49s50;s5s39s46s50;s28s30s34s36s46s47s48s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.660">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61856"
                           xFract="0.97503477"
                           y3="0.29946"
                           yFract="0.0338785"
                           z3="0.16839"
                           zFract="0.02035041"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64954"
                           xFract="0.18661573"
                           y3="1.37944"
                           yFract="0.15605878"
                           z3="1.40399"
                           zFract="0.16967617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68881"
                           xFract="0.98298229"
                           y3="0.13629"
                           yFract="0.01541876"
                           z3="2.63239"
                           zFract="0.31813179"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32828"
                           xFract="0.15027095"
                           y3="1.64422"
                           yFract="0.18601387"
                           z3="4.25265"
                           zFract="0.5139448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69116"
                           xFract="0.98324815"
                           y3="8.74934"
                           yFract="0.98983017"
                           z3="5.4413"
                           zFract="0.65759653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44632"
                           xFract="0.16362505"
                           y3="1.19548"
                           yFract="0.13524702"
                           z3="6.81606"
                           zFract="0.82374017"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73423"
                           xFract="0.98812075"
                           y3="2.82412"
                           yFract="0.31949829"
                           z3="8.26597"
                           zFract="0.9989659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61271"
                           xFract="0.18244908"
                           y3="4.37702"
                           yFract="0.49518095"
                           z3="1.32682"
                           zFract="0.16034996"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04093"
                           xFract="0.00463049"
                           y3="2.84153"
                           yFract="0.32146792"
                           z3="2.78462"
                           zFract="0.33652922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6219"
                           xFract="0.18348876"
                           y3="4.6167"
                           yFract="0.52229642"
                           z3="4.13557"
                           zFract="0.49979536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0167"
                           xFract="0.0018893"
                           y3="3.0734"
                           yFract="0.34769983"
                           z3="5.68774"
                           zFract="0.6873795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3182"
                           xFract="0.14913058"
                           y3="4.47739"
                           yFract="0.506536"
                           z3="7.04925"
                           zFract="0.85192184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80545"
                           xFract="0.99617801"
                           y3="5.91537"
                           yFract="0.66921753"
                           z3="0.08752"
                           zFract="0.01057704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.5386"
                           xFract="0.17406487"
                           y3="7.49489"
                           yFract="0.84791176"
                           z3="1.37858"
                           zFract="0.1666053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20353"
                           xFract="0.02302575"
                           y3="5.83787"
                           yFract="0.6604498"
                           z3="2.56356"
                           zFract="0.30981349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40659"
                           xFract="0.15913031"
                           y3="7.3369"
                           yFract="0.83003803"
                           z3="4.0709"
                           zFract="0.4919798"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10238"
                           xFract="0.01158245"
                           y3="5.99017"
                           yFract="0.6776798"
                           z3="5.42224"
                           zFract="0.65529307"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41444"
                           xFract="0.1600184"
                           y3="7.57126"
                           yFract="0.85655165"
                           z3="6.89759"
                           zFract="0.8335933"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11204"
                           xFract="0.35207125"
                           y3="0.12904"
                           yFract="0.01459855"
                           z3="8.19122"
                           zFract="0.98993215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47178"
                           xFract="0.50590133"
                           y3="1.15417"
                           yFract="0.13057354"
                           z3="1.43458"
                           zFract="0.17337306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94161"
                           xFract="0.33279017"
                           y3="0.22816"
                           yFract="0.02581219"
                           z3="3.00736"
                           zFract="0.36344798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43124"
                           xFract="0.50131496"
                           y3="1.60834"
                           yFract="0.18195469"
                           z3="4.55767"
                           zFract="0.55080734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00597"
                           xFract="0.34007134"
                           y3="8.66924"
                           yFract="0.9807683"
                           z3="5.31963"
                           zFract="0.64289236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63727"
                           xFract="0.52462354"
                           y3="1.36636"
                           yFract="0.15457901"
                           z3="6.98534"
                           zFract="0.84419814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92547"
                           xFract="0.33096422"
                           y3="2.81169"
                           yFract="0.31809206"
                           z3="8.22885"
                           zFract="0.99447984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3933"
                           xFract="0.49702273"
                           y3="4.38942"
                           yFract="0.49658378"
                           z3="1.05201"
                           zFract="0.12713839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19789"
                           xFract="0.36178363"
                           y3="3.08869"
                           yFract="0.34942962"
                           z3="2.84139"
                           zFract="0.34339003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21249"
                           xFract="0.47656734"
                           y3="4.39548"
                           yFract="0.49726936"
                           z3="4.33165"
                           zFract="0.52349218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89217"
                           xFract="0.32719692"
                           y3="2.8967"
                           yFract="0.32770941"
                           z3="5.78554"
                           zFract="0.69919891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30259"
                           xFract="0.48676053"
                           y3="4.33342"
                           yFract="0.49024839"
                           z3="6.89076"
                           zFract="0.83276788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81266"
                           xFract="0.3182018"
                           y3="5.94025"
                           yFract="0.67203225"
                           z3="8.18948"
                           zFract="0.98972187"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4335"
                           xFract="0.50157064"
                           y3="7.56107"
                           yFract="0.85539883"
                           z3="1.36868"
                           zFract="0.16540886"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05534"
                           xFract="0.34565667"
                           y3="6.01422"
                           yFract="0.68040063"
                           z3="2.49696"
                           zFract="0.30176469"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37499"
                           xFract="0.49495129"
                           y3="7.15707"
                           yFract="0.80969351"
                           z3="3.94169"
                           zFract="0.47636441"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95077"
                           xFract="0.33382646"
                           y3="5.99438"
                           yFract="0.67815609"
                           z3="5.71117"
                           zFract="0.69021108"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64348"
                           xFract="0.52532609"
                           y3="7.2065"
                           yFract="0.81528562"
                           z3="6.87489"
                           zFract="0.83084994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92229"
                           xFract="0.6700004"
                           y3="8.62251"
                           yFract="0.97548164"
                           z3="8.17965"
                           zFract="0.98853388"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14099"
                           xFract="0.80787435"
                           y3="1.58354"
                           yFract="0.17914902"
                           z3="1.70404"
                           zFract="0.20593806"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92699"
                           xFract="0.67053212"
                           y3="8.68149"
                           yFract="0.98215417"
                           z3="2.94029"
                           zFract="0.35534238"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37757"
                           xFract="0.83463911"
                           y3="1.84454"
                           yFract="0.20867646"
                           z3="4.2529"
                           zFract="0.51397502"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77443"
                           xFract="0.65327271"
                           y3="8.70893"
                           yFract="0.98525851"
                           z3="5.35107"
                           zFract="0.64669197"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21051"
                           xFract="0.81573928"
                           y3="1.42876"
                           yFract="0.16163845"
                           z3="6.59533"
                           zFract="0.79706432"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10161"
                           xFract="0.69028723"
                           y3="2.93514"
                           yFract="0.3320582"
                           z3="0.00051"
                           zFract="0.00006163"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37715"
                           xFract="0.8345916"
                           y3="4.37869"
                           yFract="0.49536988"
                           z3="1.36967"
                           zFract="0.1655285"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82297"
                           xFract="0.65876413"
                           y3="3.10549"
                           yFract="0.35133024"
                           z3="2.87059"
                           zFract="0.34691894"/>
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                           id="a46"
                           x3="7.63213"
                           xFract="0.86343799"
                           y3="4.46811"
                           yFract="0.50548614"
                           z3="3.97578"
                           zFract="0.48048428"/>
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                           xFract="0.66601816"
                           y3="3.28585"
                           yFract="0.37173472"
                           z3="5.65953"
                           zFract="0.68397024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43059"
                           xFract="0.84063737"
                           y3="4.48653"
                           yFract="0.50757003"
                           z3="6.87813"
                           zFract="0.8312415"/>
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                           x3="5.86227"
                           xFract="0.66321022"
                           y3="5.87855"
                           yFract="0.66505201"
                           z3="0.00694"
                           zFract="0.00083872"/>
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                           id="a50"
                           x3="7.20785"
                           xFract="0.81543835"
                           y3="7.11153"
                           yFract="0.80454148"
                           z3="1.4663"
                           zFract="0.17720651"/>
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                           x3="5.59756"
                           xFract="0.63326305"
                           y3="5.62207"
                           yFract="0.63603592"
                           z3="2.59048"
                           zFract="0.31306685"/>
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                           id="a52"
                           x3="7.40731"
                           xFract="0.83800366"
                           y3="7.08121"
                           yFract="0.80111132"
                           z3="3.97998"
                           zFract="0.48099186"/>
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                           id="a53"
                           x3="5.84861"
                           xFract="0.66166484"
                           y3="5.74012"
                           yFract="0.64939115"
                           z3="5.27633"
                           zFract="0.63765943"/>
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                           x3="7.51808"
                           xFract="0.85053529"
                           y3="7.41083"
                           yFract="0.83840188"
                           z3="6.85796"
                           zFract="0.8288039"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;;s4s6;s11;;;s8s10s14;s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;;s8s10s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s32;s23s32s33;s10s12s16s18s28s30s31s34;s31s35;s36;s1s3;s32s34;s38;s34s36s39;s7s24s40;s26s38;s13s43;s22s26s27s28s38s40s44;s40s44s45;s22s24s28s30s40s42;s7s47;s26s32s44;s13s39s49;s26s28s32s33s34s44s45s49s50;s5s39s41s46s50;s28s30s34s36s46s47s48s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.661">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62842"
                           xFract="0.97615025"
                           y3="0.30906"
                           yFract="0.03496457"
                           z3="0.16841"
                           zFract="0.02035283"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64041"
                           xFract="0.18558283"
                           y3="1.36961"
                           yFract="0.15494669"
                           z3="1.42389"
                           zFract="0.17208114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68915"
                           xFract="0.98302076"
                           y3="0.14699"
                           yFract="0.01662927"
                           z3="2.63841"
                           zFract="0.31885933"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32402"
                           xFract="0.14978901"
                           y3="1.62858"
                           yFract="0.18424448"
                           z3="4.24118"
                           zFract="0.51255862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68448"
                           xFract="0.98249243"
                           y3="8.7408"
                           yFract="0.98886402"
                           z3="5.42327"
                           zFract="0.65541755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45258"
                           xFract="0.16433325"
                           y3="1.19631"
                           yFract="0.13534092"
                           z3="6.8142"
                           zFract="0.82351538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74899"
                           xFract="0.98979057"
                           y3="2.81931"
                           yFract="0.31895413"
                           z3="8.25764"
                           zFract="0.9979592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60262"
                           xFract="0.18130758"
                           y3="4.37294"
                           yFract="0.49471937"
                           z3="1.32037"
                           zFract="0.15957046"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0379"
                           xFract="0.0042877"
                           y3="2.84567"
                           yFract="0.32193629"
                           z3="2.78019"
                           zFract="0.33599384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6098"
                           xFract="0.18211986"
                           y3="4.61148"
                           yFract="0.52170587"
                           z3="4.13517"
                           zFract="0.49974701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02224"
                           xFract="0.00251606"
                           y3="3.08457"
                           yFract="0.34896352"
                           z3="5.6982"
                           zFract="0.68864362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32592"
                           xFract="0.15000396"
                           y3="4.48687"
                           yFract="0.50760849"
                           z3="7.02891"
                           zFract="0.84946369"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81886"
                           xFract="0.99769511"
                           y3="5.90665"
                           yFract="0.66823102"
                           z3="0.0912"
                           zFract="0.01102178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.53039"
                           xFract="0.17313605"
                           y3="7.48019"
                           yFract="0.84624872"
                           z3="1.39254"
                           zFract="0.16829241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21134"
                           xFract="0.02390931"
                           y3="5.8260"
                           yFract="0.65910692"
                           z3="2.55272"
                           zFract="0.30850345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40358"
                           xFract="0.15878979"
                           y3="7.34561"
                           yFract="0.83102341"
                           z3="4.0781"
                           zFract="0.49284994"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10844"
                           xFract="0.01226803"
                           y3="6.00063"
                           yFract="0.67886316"
                           z3="5.42755"
                           zFract="0.6559348"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39951"
                           xFract="0.15832934"
                           y3="7.57695"
                           yFract="0.85719537"
                           z3="6.89442"
                           zFract="0.8332102"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10903"
                           xFract="0.35173072"
                           y3="0.11733"
                           yFract="0.01327378"
                           z3="8.20353"
                           zFract="0.99141985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47729"
                           xFract="0.50652469"
                           y3="1.15454"
                           yFract="0.1306154"
                           z3="1.44786"
                           zFract="0.17497798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94208"
                           xFract="0.33284334"
                           y3="0.22339"
                           yFract="0.02527255"
                           z3="3.00205"
                           zFract="0.36280625"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43101"
                           xFract="0.50128894"
                           y3="1.60957"
                           yFract="0.18209384"
                           z3="4.54494"
                           zFract="0.54926888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00428"
                           xFract="0.33988015"
                           y3="8.66691"
                           yFract="0.9805047"
                           z3="5.32836"
                           zFract="0.64394741"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63575"
                           xFract="0.52445158"
                           y3="1.36918"
                           yFract="0.15489805"
                           z3="6.99722"
                           zFract="0.84563387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92873"
                           xFract="0.33133303"
                           y3="2.81545"
                           yFract="0.31851744"
                           z3="8.23221"
                           zFract="0.99488591"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3890"
                           xFract="0.49653627"
                           y3="4.37423"
                           yFract="0.49486531"
                           z3="1.05252"
                           zFract="0.12720002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20484"
                           xFract="0.3625699"
                           y3="3.09808"
                           yFract="0.35049193"
                           z3="2.84005"
                           zFract="0.34322809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20808"
                           xFract="0.47606843"
                           y3="4.41236"
                           yFract="0.49917903"
                           z3="4.33814"
                           zFract="0.52427651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88667"
                           xFract="0.3265747"
                           y3="2.90216"
                           yFract="0.32832711"
                           z3="5.78821"
                           zFract="0.69952158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31229"
                           xFract="0.48785791"
                           y3="4.32846"
                           yFract="0.48968726"
                           z3="6.89124"
                           zFract="0.83282588"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81205"
                           xFract="0.31813279"
                           y3="5.94063"
                           yFract="0.67207524"
                           z3="8.18197"
                           zFract="0.98881426"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.50152765"
                           y3="7.5544"
                           yFract="0.85464424"
                           z3="1.37252"
                           zFract="0.16587293"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05453"
                           xFract="0.34556503"
                           y3="6.01628"
                           yFract="0.68063368"
                           z3="2.4981"
                           zFract="0.30190246"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.49441617"
                           y3="7.15992"
                           yFract="0.81001594"
                           z3="3.94877"
                           zFract="0.47722005"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95604"
                           xFract="0.33442266"
                           y3="6.00207"
                           yFract="0.67902607"
                           z3="5.71589"
                           zFract="0.69078151"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63783"
                           xFract="0.5246869"
                           y3="7.21892"
                           yFract="0.81669072"
                           z3="6.87092"
                           zFract="0.83037015"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91641"
                           xFract="0.66933519"
                           y3="8.61544"
                           yFract="0.9746818"
                           z3="8.17627"
                           zFract="0.9881254"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.80719216"
                           y3="1.58534"
                           yFract="0.17935266"
                           z3="1.69054"
                           zFract="0.20430655"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93446"
                           xFract="0.67137722"
                           y3="8.69183"
                           yFract="0.98332395"
                           z3="2.93317"
                           zFract="0.35448191"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37153"
                           xFract="0.83395579"
                           y3="1.85519"
                           yFract="0.20988132"
                           z3="4.25832"
                           zFract="0.51463004"/>
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                           id="a41"
                           x3="5.78327"
                           xFract="0.65427279"
                           y3="8.6869"
                           yFract="0.98276621"
                           z3="5.34193"
                           zFract="0.64558738"/>
                     <atom elementType="Cu"
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                           xFract="0.81489871"
                           y3="1.42928"
                           yFract="0.16169728"
                           z3="6.59934"
                           zFract="0.79754894"/>
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                           xFract="0.68999987"
                           y3="2.9406"
                           yFract="0.3326759"
                           z3="0.00088"
                           zFract="0.00010635"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.83534619"
                           y3="4.37291"
                           yFract="0.49471597"
                           z3="1.35486"
                           zFract="0.16373867"/>
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                           x3="5.82511"
                           xFract="0.65900624"
                           y3="3.10174"
                           yFract="0.35090599"
                           z3="2.86019"
                           zFract="0.34566207"/>
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                           x3="7.64086"
                           xFract="0.86442563"
                           y3="4.45859"
                           yFract="0.50440912"
                           z3="3.98148"
                           zFract="0.48117314"/>
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                           xFract="0.66562559"
                           y3="3.28878"
                           yFract="0.3720662"
                           z3="5.67331"
                           zFract="0.68563559"/>
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                           id="a48"
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                           xFract="0.84001062"
                           y3="4.4892"
                           yFract="0.50787209"
                           z3="6.87613"
                           zFract="0.8309998"/>
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                           x3="5.8526"
                           xFract="0.66211623"
                           y3="5.88148"
                           yFract="0.66538349"
                           z3="0.00737"
                           zFract="0.00089069"/>
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                           id="a50"
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                           xFract="0.81762746"
                           y3="7.12226"
                           yFract="0.80575539"
                           z3="1.46502"
                           zFract="0.17705182"/>
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                           xFract="0.63341013"
                           y3="5.59019"
                           yFract="0.63242927"
                           z3="2.59356"
                           zFract="0.31343908"/>
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                           id="a52"
                           x3="7.4055"
                           xFract="0.83779889"
                           y3="7.08863"
                           yFract="0.80195076"
                           z3="3.97413"
                           zFract="0.48028487"/>
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                           id="a53"
                           x3="5.85099"
                           xFract="0.66193409"
                           y3="5.74644"
                           yFract="0.65010614"
                           z3="5.2720"
                           zFract="0.63713614"/>
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                           y3="7.42204"
                           yFract="0.83967009"
                           z3="6.87011"
                           zFract="0.83027226"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.662">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63804"
                           xFract="0.97723858"
                           y3="0.31757"
                           yFract="0.03592732"
                           z3="0.16794"
                           zFract="0.02029602"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63074"
                           xFract="0.18448885"
                           y3="1.36065"
                           yFract="0.15393303"
                           z3="1.44368"
                           zFract="0.17447282"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68997"
                           xFract="0.98311352"
                           y3="0.15667"
                           yFract="0.01772439"
                           z3="2.64578"
                           zFract="0.31975001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3208"
                           xFract="0.14942472"
                           y3="1.61206"
                           yFract="0.18237554"
                           z3="4.23005"
                           zFract="0.51121353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67815"
                           xFract="0.9817763"
                           y3="8.73315"
                           yFract="0.98799856"
                           z3="5.40385"
                           zFract="0.65307059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45839"
                           xFract="0.16499055"
                           y3="1.19804"
                           yFract="0.13553664"
                           z3="6.81244"
                           zFract="0.82330268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76408"
                           xFract="0.99149774"
                           y3="2.81421"
                           yFract="0.31837715"
                           z3="8.24958"
                           zFract="0.99698512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59237"
                           xFract="0.18014797"
                           y3="4.36787"
                           yFract="0.49414579"
                           z3="1.31402"
                           zFract="0.15880304"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03595"
                           xFract="0.00406709"
                           y3="2.85087"
                           yFract="0.32252457"
                           z3="2.77409"
                           zFract="0.33525664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59787"
                           xFract="0.1807702"
                           y3="4.60518"
                           yFract="0.52099314"
                           z3="4.13474"
                           zFract="0.49969505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02839"
                           xFract="0.00321182"
                           y3="3.0951"
                           yFract="0.3501548"
                           z3="5.70785"
                           zFract="0.68980985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33441"
                           xFract="0.15096445"
                           y3="4.49607"
                           yFract="0.50864931"
                           z3="7.00826"
                           zFract="0.84696808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83257"
                           xFract="0.99924614"
                           y3="5.89858"
                           yFract="0.66731804"
                           z3="0.09451"
                           zFract="0.0114218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.52191"
                           xFract="0.17217669"
                           y3="7.46678"
                           yFract="0.84473162"
                           z3="1.40592"
                           zFract="0.16990942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21869"
                           xFract="0.02474083"
                           y3="5.81447"
                           yFract="0.65780251"
                           z3="2.54245"
                           zFract="0.30726229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40127"
                           xFract="0.15852845"
                           y3="7.35483"
                           yFract="0.83206649"
                           z3="4.08434"
                           zFract="0.49360406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11404"
                           xFract="0.01290157"
                           y3="6.01024"
                           yFract="0.67995036"
                           z3="5.43419"
                           zFract="0.65673726"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38438"
                           xFract="0.15661765"
                           y3="7.58212"
                           yFract="0.85778026"
                           z3="6.89199"
                           zFract="0.83291652"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10481"
                           xFract="0.35125331"
                           y3="0.10408"
                           yFract="0.01177478"
                           z3="8.21518"
                           zFract="0.99282779"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48383"
                           xFract="0.50726457"
                           y3="1.15744"
                           yFract="0.13094348"
                           z3="1.46141"
                           zFract="0.17661554"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94276"
                           xFract="0.33292027"
                           y3="0.21782"
                           yFract="0.02464241"
                           z3="2.99647"
                           zFract="0.36213189"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43122"
                           xFract="0.5013127"
                           y3="1.61125"
                           yFract="0.18228391"
                           z3="4.53045"
                           zFract="0.54751772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00277"
                           xFract="0.33970932"
                           y3="8.66483"
                           yFract="0.98026939"
                           z3="5.33878"
                           zFract="0.64520669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63412"
                           xFract="0.52426718"
                           y3="1.37308"
                           yFract="0.15533926"
                           z3="7.00824"
                           zFract="0.84696567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9318"
                           xFract="0.33168034"
                           y3="2.81849"
                           yFract="0.31886136"
                           z3="8.23571"
                           zFract="0.99530889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38387"
                           xFract="0.4959559"
                           y3="4.35822"
                           yFract="0.49305406"
                           z3="1.05369"
                           zFract="0.12734142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21044"
                           xFract="0.36320344"
                           y3="3.10565"
                           yFract="0.35134834"
                           z3="2.83741"
                           zFract="0.34290904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20357"
                           xFract="0.4755582"
                           y3="4.42992"
                           yFract="0.50116563"
                           z3="4.34457"
                           zFract="0.5250536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87985"
                           xFract="0.32580314"
                           y3="2.90734"
                           yFract="0.32891313"
                           z3="5.78995"
                           zFract="0.69973187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32204"
                           xFract="0.48896095"
                           y3="4.32518"
                           yFract="0.48931618"
                           z3="6.89295"
                           zFract="0.83303254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81225"
                           xFract="0.31815541"
                           y3="5.94187"
                           yFract="0.67221553"
                           z3="8.17489"
                           zFract="0.98795862"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43252"
                           xFract="0.50145977"
                           y3="7.54675"
                           yFract="0.85377878"
                           z3="1.37642"
                           zFract="0.16634426"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.05253"
                           xFract="0.34533877"
                           y3="6.01655"
                           yFract="0.68066422"
                           z3="2.49949"
                           zFract="0.30207045"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36571"
                           xFract="0.49390142"
                           y3="7.16354"
                           yFract="0.81042547"
                           z3="3.95702"
                           zFract="0.47821708"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96045"
                           xFract="0.33492157"
                           y3="6.00985"
                           yFract="0.67990624"
                           z3="5.71987"
                           zFract="0.6912625"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6307"
                           xFract="0.52388027"
                           y3="7.23166"
                           yFract="0.81813202"
                           z3="6.86626"
                           zFract="0.82980698"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91213"
                           xFract="0.66885098"
                           y3="8.60973"
                           yFract="0.97403581"
                           z3="8.1738"
                           zFract="0.9878269"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12869"
                           xFract="0.80648282"
                           y3="1.58676"
                           yFract="0.1795133"
                           z3="1.67572"
                           zFract="0.20251551"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94219"
                           xFract="0.67225173"
                           y3="8.70308"
                           yFract="0.98459668"
                           z3="2.92591"
                           zFract="0.35360452"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36475"
                           xFract="0.83318876"
                           y3="1.86421"
                           yFract="0.21090177"
                           z3="4.26341"
                           zFract="0.51524518"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79318"
                           xFract="0.65539393"
                           y3="8.66441"
                           yFract="0.98022187"
                           z3="5.33323"
                           zFract="0.64453596"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1959"
                           xFract="0.81408642"
                           y3="1.42962"
                           yFract="0.16173574"
                           z3="6.60481"
                           zFract="0.79821001"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09552"
                           xFract="0.68959826"
                           y3="2.94563"
                           yFract="0.33324496"
                           z3="0.00077"
                           zFract="0.00009306"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39086"
                           xFract="0.83614264"
                           y3="4.36741"
                           yFract="0.49409375"
                           z3="1.34057"
                           zFract="0.16201168"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82601"
                           xFract="0.65910805"
                           y3="3.09829"
                           yFract="0.35051569"
                           z3="2.85002"
                           zFract="0.34443299"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64861"
                           xFract="0.8653024"
                           y3="4.44942"
                           yFract="0.5033717"
                           z3="3.9878"
                           zFract="0.48193693"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88084"
                           xFract="0.66531108"
                           y3="3.29003"
                           yFract="0.37220761"
                           z3="5.6856"
                           zFract="0.68712087"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41988"
                           xFract="0.83942573"
                           y3="4.49336"
                           yFract="0.50834272"
                           z3="6.87493"
                           zFract="0.83085477"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84374"
                           xFract="0.66111388"
                           y3="5.88395"
                           yFract="0.66566292"
                           z3="0.00738"
                           zFract="0.00089189"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24703"
                           xFract="0.81987086"
                           y3="7.13404"
                           yFract="0.80708808"
                           z3="1.46388"
                           zFract="0.17691405"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.60124"
                           xFract="0.63367938"
                           y3="5.55906"
                           yFract="0.62890747"
                           z3="2.59753"
                           zFract="0.31391886"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40363"
                           xFract="0.83758733"
                           y3="7.09641"
                           yFract="0.80283092"
                           z3="3.96816"
                           zFract="0.47956338"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85439"
                           xFract="0.66231874"
                           y3="5.75343"
                           yFract="0.65089694"
                           z3="5.2688"
                           zFract="0.63674941"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50307"
                           xFract="0.84883718"
                           y3="7.43211"
                           yFract="0.84080933"
                           z3="6.88271"
                           zFract="0.83179501"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.663">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.6474"
                           xFract="0.9782975"
                           y3="0.32494"
                           yFract="0.03676111"
                           z3="0.16698"
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                     <atom elementType="Cu"
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                           x3="1.62066"
                           xFract="0.18334848"
                           y3="1.3527"
                           yFract="0.15303363"
                           z3="1.4632"
                           zFract="0.17683187"/>
                     <atom elementType="Cu"
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                           xFract="0.98324702"
                           y3="0.16533"
                           yFract="0.01870411"
                           z3="2.65445"
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                     <atom elementType="Cu"
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                           x3="1.31858"
                           xFract="0.14917357"
                           y3="1.59482"
                           yFract="0.18042515"
                           z3="4.21935"
                           zFract="0.50992041"/>
                     <atom elementType="Cu"
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                           x3="8.67208"
                           xFract="0.98108959"
                           y3="8.72648"
                           yFract="0.98724397"
                           z3="5.38324"
                           zFract="0.65057981"/>
                     <atom elementType="Cu"
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                           x3="1.46374"
                           xFract="0.16559581"
                           y3="1.20064"
                           yFract="0.13583078"
                           z3="6.81075"
                           zFract="0.82309844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77951"
                           xFract="0.99324336"
                           y3="2.80889"
                           yFract="0.31777529"
                           z3="8.24178"
                           zFract="0.99604247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58209"
                           xFract="0.17898498"
                           y3="4.36177"
                           yFract="0.49345568"
                           z3="1.30773"
                           zFract="0.15804288"/>
                     <atom elementType="Cu"
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                           x3="0.03504"
                           xFract="0.00396414"
                           y3="2.85702"
                           yFract="0.32322033"
                           z3="2.76636"
                           zFract="0.33432245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58617"
                           xFract="0.17944655"
                           y3="4.59784"
                           yFract="0.52016275"
                           z3="4.13431"
                           zFract="0.49964308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03508"
                           xFract="0.00396867"
                           y3="3.10477"
                           yFract="0.35124878"
                           z3="5.71654"
                           zFract="0.69086006"/>
                     <atom elementType="Cu"
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                           x3="1.3437"
                           xFract="0.15201544"
                           y3="4.50502"
                           yFract="0.50966184"
                           z3="6.98746"
                           zFract="0.84445434"/>
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                           xFract="0.0008236"
                           y3="5.8912"
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                           z3="0.09733"
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                           xFract="0.17119245"
                           y3="7.45477"
                           yFract="0.8433729"
                           z3="1.41865"
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                           xFract="0.02550334"
                           y3="5.8033"
                           yFract="0.65653883"
                           z3="2.53299"
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                           y3="7.36447"
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                           z3="4.08953"
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                           y3="6.01897"
                           yFract="0.680938"
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                           y3="7.58678"
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                           z3="6.89037"
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                     <atom elementType="Cu"
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                           xFract="0.35064126"
                           y3="0.08943"
                           yFract="0.01011739"
                           z3="8.2262"
                           zFract="0.99415958"/>
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                           y3="1.16279"
                           yFract="0.13154874"
                           z3="1.47507"
                           zFract="0.17826639"/>
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                           xFract="0.33302661"
                           y3="0.21136"
                           yFract="0.02391158"
                           z3="2.99074"
                           zFract="0.36143941"/>
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                           xFract="0.50139076"
                           y3="1.61329"
                           yFract="0.18251469"
                           z3="4.51442"
                           zFract="0.54558045"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.33956451"
                           y3="8.66309"
                           yFract="0.98007254"
                           z3="5.35079"
                           zFract="0.64665814"/>
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                           xFract="0.52406467"
                           y3="1.37797"
                           yFract="0.15589248"
                           z3="7.01829"
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                           xFract="0.33199146"
                           y3="2.82068"
                           yFract="0.31910912"
                           z3="8.23935"
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                           xFract="0.49528616"
                           y3="4.34159"
                           yFract="0.49117268"
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                           xFract="0.36368199"
                           y3="3.11144"
                           yFract="0.35200337"
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                           zFract="0.34244134"/>
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                           xFract="0.47503214"
                           y3="4.44797"
                           yFract="0.50320766"
                           z3="4.3509"
                           zFract="0.5258186"/>
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                           y3="2.91221"
                           yFract="0.32946409"
                           z3="5.79067"
                           zFract="0.69981888"/>
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                           xFract="0.49005041"
                           y3="4.32366"
                           yFract="0.48914422"
                           z3="6.89592"
                           zFract="0.83339148"/>
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                           xFract="0.31826742"
                           y3="5.94397"
                           yFract="0.6724531"
                           z3="8.16835"
                           zFract="0.98716825"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;;s4s6s10;s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s8s10s22s26;s10s27;s4s6s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s38;s34s36s39;s7s24s40;s26s38;s43;s22s26s27s28s38s40s44;s40s44s45;s22s24s28s30s40s42;s7s47;s26s32s44;s39s49;s26s28s32s33s34s44s45s49s50;s5s39s41s46s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.664">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65649"
                           xFract="0.97932587"
                           y3="0.33112"
                           yFract="0.03746026"
                           z3="0.16557"
                           zFract="0.0200096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61031"
                           xFract="0.18217756"
                           y3="1.34587"
                           yFract="0.15226094"
                           z3="1.48229"
                           zFract="0.17913895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69256"
                           xFract="0.98340654"
                           y3="0.17298"
                           yFract="0.01956957"
                           z3="2.66437"
                           zFract="0.32199667"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3173"
                           xFract="0.14902876"
                           y3="1.57702"
                           yFract="0.1784114"
                           z3="4.20913"
                           zFract="0.50868529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66616"
                           xFract="0.98041985"
                           y3="8.72085"
                           yFract="0.98660704"
                           z3="5.36164"
                           zFract="0.64796939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46861"
                           xFract="0.16614676"
                           y3="1.20406"
                           yFract="0.13621769"
                           z3="6.80912"
                           zFract="0.82290145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79521"
                           xFract="0.99501953"
                           y3="2.80342"
                           yFract="0.31715646"
                           z3="8.23423"
                           zFract="0.99513003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57196"
                           xFract="0.17783895"
                           y3="4.35463"
                           yFract="0.49264792"
                           z3="1.30143"
                           zFract="0.1572815"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03514"
                           xFract="0.00397546"
                           y3="2.86399"
                           yFract="0.32400886"
                           z3="2.7571"
                           zFract="0.33320335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57477"
                           xFract="0.17815685"
                           y3="4.58951"
                           yFract="0.51922036"
                           z3="4.13395"
                           zFract="0.49959957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04224"
                           xFract="0.00477869"
                           y3="3.1134"
                           yFract="0.35222511"
                           z3="5.72415"
                           zFract="0.69177975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35382"
                           xFract="0.15316034"
                           y3="4.51374"
                           yFract="0.51064835"
                           z3="6.96665"
                           zFract="0.8419394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02135"
                           xFract="0.00241537"
                           y3="5.88457"
                           yFract="0.66573306"
                           z3="0.09953"
                           zFract="0.01202848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.50431"
                           xFract="0.17018557"
                           y3="7.44427"
                           yFract="0.84218502"
                           z3="1.43064"
                           zFract="0.1728969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23142"
                           xFract="0.026181"
                           y3="5.79249"
                           yFract="0.65531587"
                           z3="2.52456"
                           zFract="0.30510023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39881"
                           xFract="0.15825015"
                           y3="7.37445"
                           yFract="0.83428614"
                           z3="4.09358"
                           zFract="0.49472074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12331"
                           xFract="0.0139503"
                           y3="6.02684"
                           yFract="0.68182835"
                           z3="5.45109"
                           zFract="0.65877968"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35371"
                           xFract="0.15314789"
                           y3="7.59095"
                           yFract="0.85877921"
                           z3="6.88958"
                           zFract="0.83262527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09286"
                           xFract="0.34990138"
                           y3="0.07356"
                           yFract="0.00832199"
                           z3="8.23666"
                           zFract="0.9954237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49953"
                           xFract="0.50904074"
                           y3="1.1705"
                           yFract="0.13242098"
                           z3="1.48868"
                           zFract="0.1799112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94498"
                           xFract="0.33317142"
                           y3="0.20392"
                           yFract="0.02306987"
                           z3="2.98499"
                           zFract="0.3607445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4331"
                           xFract="0.50152539"
                           y3="1.6156"
                           yFract="0.18277603"
                           z3="4.49706"
                           zFract="0.54348245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00047"
                           xFract="0.33944912"
                           y3="8.6618"
                           yFract="0.9799266"
                           z3="5.36427"
                           zFract="0.64828723"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63032"
                           xFract="0.52383728"
                           y3="1.38375"
                           yFract="0.15654638"
                           z3="7.02727"
                           zFract="0.8492655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93685"
                           xFract="0.33225166"
                           y3="2.8219"
                           yFract="0.31924714"
                           z3="8.24311"
                           zFract="0.99620321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37131"
                           xFract="0.49453496"
                           y3="4.32454"
                           yFract="0.48924378"
                           z3="1.05785"
                           zFract="0.12784417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21753"
                           xFract="0.36400554"
                           y3="3.1155"
                           yFract="0.35246269"
                           z3="2.82857"
                           zFract="0.3418407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1941"
                           xFract="0.47448684"
                           y3="4.46634"
                           yFract="0.50528589"
                           z3="4.35708"
                           zFract="0.52656547"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86279"
                           xFract="0.32387311"
                           y3="2.91673"
                           yFract="0.32997544"
                           z3="5.79032"
                           zFract="0.69977658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34099"
                           xFract="0.4911048"
                           y3="4.32394"
                           yFract="0.4891759"
                           z3="6.90018"
                           zFract="0.83390631"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81503"
                           xFract="0.31846992"
                           y3="5.94692"
                           yFract="0.67278684"
                           z3="8.16245"
                           zFract="0.98645522"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43105"
                           xFract="0.50129347"
                           y3="7.52868"
                           yFract="0.85173449"
                           z3="1.38461"
                           zFract="0.16733404"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.04515"
                           xFract="0.34450385"
                           y3="6.01147"
                           yFract="0.68008951"
                           z3="2.50316"
                           zFract="0.30251398"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35746"
                           xFract="0.49296808"
                           y3="7.1728"
                           yFract="0.81147308"
                           z3="3.97623"
                           zFract="0.48053866"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9664"
                           xFract="0.33559471"
                           y3="6.02558"
                           yFract="0.6816858"
                           z3="5.72545"
                           zFract="0.69193686"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61215"
                           xFract="0.52178167"
                           y3="7.25779"
                           yFract="0.82108816"
                           z3="6.8551"
                           zFract="0.82845826"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90811"
                           xFract="0.66839619"
                           y3="8.60258"
                           yFract="0.97322692"
                           z3="8.17213"
                           zFract="0.98762507"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11611"
                           xFract="0.80505962"
                           y3="1.5883"
                           yFract="0.17968753"
                           z3="1.64237"
                           zFract="0.19848507"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9582"
                           xFract="0.67406297"
                           y3="8.72786"
                           yFract="0.9874001"
                           z3="2.91116"
                           zFract="0.35182194"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34933"
                           xFract="0.83144426"
                           y3="1.8775"
                           yFract="0.2124053"
                           z3="4.27249"
                           zFract="0.51634253"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81594"
                           xFract="0.65796882"
                           y3="8.6191"
                           yFract="0.97509586"
                           z3="5.31718"
                           zFract="0.64259627"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18252"
                           xFract="0.81257272"
                           y3="1.42945"
                           yFract="0.16171651"
                           z3="6.61979"
                           zFract="0.80002038"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08545"
                           xFract="0.68845902"
                           y3="2.95437"
                           yFract="0.33423373"
                           z3="8.27347"
                           zFract="0.9998723"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40602"
                           xFract="0.83785772"
                           y3="4.35745"
                           yFract="0.49296695"
                           z3="1.31377"
                           zFract="0.15877283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82411"
                           xFract="0.6588931"
                           y3="3.09215"
                           yFract="0.34982106"
                           z3="2.83066"
                           zFract="0.34209328"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6611"
                           xFract="0.86671542"
                           y3="4.43258"
                           yFract="0.50146656"
                           z3="4.0023"
                           zFract="0.4836893"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87738"
                           xFract="0.66491964"
                           y3="3.28719"
                           yFract="0.37188632"
                           z3="5.7050"
                           zFract="0.68946542"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41083"
                           xFract="0.83840188"
                           y3="4.50632"
                           yFract="0.50980891"
                           z3="6.8751"
                           zFract="0.83087532"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82844"
                           xFract="0.65938297"
                           y3="5.88776"
                           yFract="0.66609395"
                           z3="0.00656"
                           zFract="0.00079279"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2876"
                           xFract="0.82446063"
                           y3="7.16016"
                           yFract="0.81004309"
                           z3="1.46179"
                           zFract="0.17666146"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.6093"
                           xFract="0.63459122"
                           y3="5.50013"
                           yFract="0.6222406"
                           z3="2.60807"
                           zFract="0.31519265"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39993"
                           xFract="0.83716874"
                           y3="7.11248"
                           yFract="0.80464896"
                           z3="3.9557"
                           zFract="0.47805756"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86437"
                           xFract="0.6634478"
                           y3="5.76936"
                           yFract="0.65269913"
                           z3="5.26588"
                           zFract="0.63639652"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48543"
                           xFract="0.84684153"
                           y3="7.44867"
                           yFract="0.8426828"
                           z3="6.90895"
                           zFract="0.83496619"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;;s4s6s10;s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s38;s34s36s39;s7s24s40;s24s30s42;;s22s26s27s28s38s40s44;s40s45;s22s24s28s30s40s42s43;s7s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s45s49s50;s5s39s41s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.665">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66529"
                           xFract="0.98032143"
                           y3="0.33607"
                           yFract="0.03802026"
                           z3="0.16372"
                           zFract="0.01978603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5998"
                           xFract="0.18098854"
                           y3="1.34024"
                           yFract="0.15162401"
                           z3="1.50081"
                           zFract="0.18137714"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69405"
                           xFract="0.9835751"
                           y3="0.17963"
                           yFract="0.0203219"
                           z3="2.67545"
                           zFract="0.32333571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31692"
                           xFract="0.14898577"
                           y3="1.55883"
                           yFract="0.17635353"
                           z3="4.19946"
                           zFract="0.50751664"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66026"
                           xFract="0.97975237"
                           y3="8.71631"
                           yFract="0.98609342"
                           z3="5.33931"
                           zFract="0.64527075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4730"
                           xFract="0.16664341"
                           y3="1.20823"
                           yFract="0.13668945"
                           z3="6.80752"
                           zFract="0.82270809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81115"
                           xFract="0.99682286"
                           y3="2.79785"
                           yFract="0.31652631"
                           z3="8.22693"
                           zFract="0.99424781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56213"
                           xFract="0.17672686"
                           y3="4.34642"
                           yFract="0.49171911"
                           z3="1.29508"
                           zFract="0.15651409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03618"
                           xFract="0.00409312"
                           y3="2.87166"
                           yFract="0.32487659"
                           z3="2.74642"
                           zFract="0.33191264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56371"
                           xFract="0.17690561"
                           y3="4.58023"
                           yFract="0.5181705"
                           z3="4.13367"
                           zFract="0.49956573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04976"
                           xFract="0.00562945"
                           y3="3.12078"
                           yFract="0.35306002"
                           z3="5.73056"
                           zFract="0.69255442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36479"
                           xFract="0.1544014"
                           y3="4.52227"
                           yFract="0.51161337"
                           z3="6.94599"
                           zFract="0.83944258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0355"
                           xFract="0.00401619"
                           y3="5.8787"
                           yFract="0.66506898"
                           z3="0.10099"
                           zFract="0.01220493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.49525"
                           xFract="0.1691606"
                           y3="7.43537"
                           yFract="0.84117814"
                           z3="1.44182"
                           zFract="0.17424803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2365"
                           xFract="0.02675571"
                           y3="5.78207"
                           yFract="0.65413704"
                           z3="2.51738"
                           zFract="0.30423251"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3987"
                           xFract="0.1582377"
                           y3="7.38467"
                           yFract="0.83544235"
                           z3="4.09642"
                           zFract="0.49506397"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12672"
                           xFract="0.01433608"
                           y3="6.03385"
                           yFract="0.68262141"
                           z3="5.46114"
                           zFract="0.65999425"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33826"
                           xFract="0.15140001"
                           y3="7.59466"
                           yFract="0.85919893"
                           z3="6.88967"
                           zFract="0.83263615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08528"
                           xFract="0.34904384"
                           y3="0.05664"
                           yFract="0.0064078"
                           z3="8.24661"
                           zFract="0.99662619"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50843"
                           xFract="0.51004762"
                           y3="1.18046"
                           yFract="0.13354778"
                           z3="1.50205"
                           zFract="0.181527"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94664"
                           xFract="0.33335922"
                           y3="0.19544"
                           yFract="0.02211051"
                           z3="2.97932"
                           zFract="0.36005927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43479"
                           xFract="0.50171658"
                           y3="1.61808"
                           yFract="0.1830566"
                           z3="4.47857"
                           zFract="0.54124788"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99976"
                           xFract="0.33936879"
                           y3="8.66107"
                           yFract="0.97984401"
                           z3="5.3791"
                           zFract="0.65007948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6280"
                           xFract="0.52357481"
                           y3="1.3903"
                           yFract="0.15728739"
                           z3="7.03513"
                           zFract="0.8502154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93859"
                           xFract="0.33244851"
                           y3="2.82205"
                           yFract="0.31926411"
                           z3="8.24692"
                           zFract="0.99666365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36405"
                           xFract="0.49371362"
                           y3="4.3073"
                           yFract="0.48729338"
                           z3="1.06078"
                           zFract="0.12819827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21902"
                           xFract="0.36417411"
                           y3="3.11789"
                           yFract="0.35273307"
                           z3="2.82266"
                           zFract="0.34112646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18907"
                           xFract="0.47391779"
                           y3="4.48482"
                           yFract="0.50737657"
                           z3="4.36307"
                           zFract="0.52728937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85285"
                           xFract="0.32274857"
                           y3="2.9209"
                           yFract="0.3304472"
                           z3="5.78885"
                           zFract="0.69959893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34983"
                           xFract="0.49210489"
                           y3="4.32605"
                           yFract="0.48941461"
                           z3="6.9057"
                           zFract="0.83457342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81759"
                           xFract="0.31875954"
                           y3="5.95071"
                           yFract="0.67321561"
                           z3="8.1573"
                           zFract="0.98583282"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43035"
                           xFract="0.50121427"
                           y3="7.51839"
                           yFract="0.85057036"
                           z3="1.38897"
                           zFract="0.16786096"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03989"
                           xFract="0.34390878"
                           y3="6.00606"
                           yFract="0.67947747"
                           z3="2.50553"
                           zFract="0.3028004"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35385"
                           xFract="0.49255968"
                           y3="7.17828"
                           yFract="0.81209304"
                           z3="3.98676"
                           zFract="0.48181124"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96776"
                           xFract="0.33574857"
                           y3="6.03346"
                           yFract="0.68257728"
                           z3="5.72697"
                           zFract="0.69212056"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60089"
                           xFract="0.5205078"
                           y3="7.27104"
                           yFract="0.82258716"
                           z3="6.8488"
                           zFract="0.82769689"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90814"
                           xFract="0.66839958"
                           y3="8.60127"
                           yFract="0.97307872"
                           z3="8.17317"
                           zFract="0.98775076"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1101"
                           xFract="0.8043797"
                           y3="1.58838"
                           yFract="0.17969658"
                           z3="1.62394"
                           zFract="0.19625775"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96636"
                           xFract="0.67498613"
                           y3="8.74114"
                           yFract="0.98890249"
                           z3="2.90379"
                           zFract="0.35093125"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34086"
                           xFract="0.83048604"
                           y3="1.88183"
                           yFract="0.21289516"
                           z3="4.27646"
                           zFract="0.51682231"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82869"
                           xFract="0.65941125"
                           y3="8.59676"
                           yFract="0.97256849"
                           z3="5.30988"
                           zFract="0.64171405"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17645"
                           xFract="0.81188601"
                           y3="1.42883"
                           yFract="0.16164637"
                           z3="6.62911"
                           zFract="0.80114673"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07897"
                           xFract="0.68772592"
                           y3="2.95812"
                           yFract="0.33465798"
                           z3="8.27169"
                           zFract="0.99965718"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4141"
                           xFract="0.83877182"
                           y3="4.35305"
                           yFract="0.49246917"
                           z3="1.30133"
                           zFract="0.15726942"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82138"
                           xFract="0.65858425"
                           y3="3.08938"
                           yFract="0.34950768"
                           z3="2.82158"
                           zFract="0.34099594"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.66579"
                           xFract="0.86724601"
                           y3="4.42511"
                           yFract="0.50062146"
                           z3="4.01045"
                           zFract="0.48467425"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8767"
                           xFract="0.66484272"
                           y3="3.28308"
                           yFract="0.37142135"
                           z3="5.7118"
                           zFract="0.69028722"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40706"
                           xFract="0.83797537"
                           y3="4.5151"
                           yFract="0.51080221"
                           z3="6.87651"
                           zFract="0.83104572"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82197"
                           xFract="0.658651"
                           y3="5.88921"
                           yFract="0.666258"
                           z3="0.00592"
                           zFract="0.00071545"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30814"
                           xFract="0.82678436"
                           y3="7.17427"
                           yFract="0.81163938"
                           z3="1.46068"
                           zFract="0.17652732"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.61495"
                           xFract="0.63523042"
                           y3="5.47284"
                           yFract="0.61915323"
                           z3="2.61453"
                           zFract="0.31597336"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39825"
                           xFract="0.83697868"
                           y3="7.12044"
                           yFract="0.80554949"
                           z3="3.94915"
                           zFract="0.47726597"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8710"
                           xFract="0.66419786"
                           y3="5.77823"
                           yFract="0.65370261"
                           z3="5.26621"
                           zFract="0.6364364"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47615"
                           xFract="0.84579166"
                           y3="7.45509"
                           yFract="0.8434091"
                           z3="6.92238"
                           zFract="0.83658924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;s9;s4s6s10;s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s38;s34s36s39;s7s24s40;s24s30s42;;s20s22s26s27s28s38s40s44;s40s45;s22s24s28s30s40s42s43;s7s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s45s49s50;s5s39s41s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.666">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6738"
                           xFract="0.98128418"
                           y3="0.33972"
                           yFract="0.0384332"
                           z3="0.16147"
                           zFract="0.01951411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58928"
                           xFract="0.1797984"
                           y3="1.33589"
                           yFract="0.15113188"
                           z3="1.51861"
                           zFract="0.18352832"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69547"
                           xFract="0.98373575"
                           y3="0.18528"
                           yFract="0.02096109"
                           z3="2.6876"
                           zFract="0.32480408"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3174"
                           xFract="0.14904007"
                           y3="1.5404"
                           yFract="0.1742685"
                           z3="4.1904"
                           zFract="0.50642172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65427"
                           xFract="0.97907471"
                           y3="8.71291"
                           yFract="0.98570877"
                           z3="5.3165"
                           zFract="0.64251409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47689"
                           xFract="0.16708349"
                           y3="1.21308"
                           yFract="0.13723814"
                           z3="6.80595"
                           zFract="0.82251835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8273"
                           xFract="0.99864994"
                           y3="2.79226"
                           yFract="0.31589391"
                           z3="8.21988"
                           zFract="0.99339579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55273"
                           xFract="0.17566342"
                           y3="4.33714"
                           yFract="0.49066924"
                           z3="1.28862"
                           zFract="0.15573338"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03808"
                           xFract="0.00430807"
                           y3="2.87989"
                           yFract="0.32580766"
                           z3="2.73445"
                           zFract="0.33046603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55306"
                           xFract="0.17570076"
                           y3="4.57004"
                           yFract="0.51701768"
                           z3="4.13354"
                           zFract="0.49955002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05752"
                           xFract="0.00650735"
                           y3="3.12678"
                           yFract="0.35373882"
                           z3="5.73569"
                           zFract="0.69317439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37663"
                           xFract="0.15574088"
                           y3="4.53066"
                           yFract="0.51256254"
                           z3="6.92564"
                           zFract="0.83698322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04964"
                           xFract="0.00561587"
                           y3="5.87365"
                           yFract="0.66449766"
                           z3="0.10161"
                           zFract="0.01227986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.4861"
                           xFract="0.16812544"
                           y3="7.42817"
                           yFract="0.84036359"
                           z3="1.45215"
                           zFract="0.17549644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24056"
                           xFract="0.02721503"
                           y3="5.77203"
                           yFract="0.65300119"
                           z3="2.51161"
                           zFract="0.30353519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39935"
                           xFract="0.15831124"
                           y3="7.39501"
                           yFract="0.83661213"
                           z3="4.09804"
                           zFract="0.49525975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12915"
                           xFract="0.014611"
                           y3="6.04002"
                           yFract="0.68331943"
                           z3="5.47207"
                           zFract="0.66131517"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3228"
                           xFract="0.14965098"
                           y3="7.59796"
                           yFract="0.85957227"
                           z3="6.89068"
                           zFract="0.83275821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07675"
                           xFract="0.34807882"
                           y3="0.03886"
                           yFract="0.00439631"
                           z3="8.25612"
                           zFract="0.9977755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51782"
                           xFract="0.51110993"
                           y3="1.19253"
                           yFract="0.13491328"
                           z3="1.51503"
                           zFract="0.18309567"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94878"
                           xFract="0.33360132"
                           y3="0.18587"
                           yFract="0.02102784"
                           z3="2.97379"
                           zFract="0.35939095"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43698"
                           xFract="0.50196434"
                           y3="1.62064"
                           yFract="0.18334621"
                           z3="4.45914"
                           zFract="0.53889971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99938"
                           xFract="0.3393258"
                           y3="8.66098"
                           yFract="0.97983383"
                           z3="5.39515"
                           zFract="0.65201917"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62531"
                           xFract="0.52327048"
                           y3="1.39748"
                           yFract="0.15809968"
                           z3="7.04182"
                           zFract="0.8510239"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93965"
                           xFract="0.33256843"
                           y3="2.82101"
                           yFract="0.31914645"
                           z3="8.25074"
                           zFract="0.99712531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35626"
                           xFract="0.49283233"
                           y3="4.29009"
                           yFract="0.48534638"
                           z3="1.06425"
                           zFract="0.12861763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21913"
                           xFract="0.36418656"
                           y3="3.11868"
                           yFract="0.35282245"
                           z3="2.81596"
                           zFract="0.34031675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18381"
                           xFract="0.47332272"
                           y3="4.50323"
                           yFract="0.50945933"
                           z3="4.36882"
                           zFract="0.52798428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84222"
                           xFract="0.32154598"
                           y3="2.9247"
                           yFract="0.33087711"
                           z3="5.78621"
                           zFract="0.69927988"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35805"
                           xFract="0.49303483"
                           y3="4.32997"
                           yFract="0.48985809"
                           z3="6.91239"
                           zFract="0.83538192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82089"
                           xFract="0.31913288"
                           y3="5.95531"
                           yFract="0.67373602"
                           z3="8.15299"
                           zFract="0.98531195"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42979"
                           xFract="0.50115092"
                           y3="7.50736"
                           yFract="0.84932251"
                           z3="1.39354"
                           zFract="0.16841326"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.03369"
                           xFract="0.34320736"
                           y3="5.99872"
                           yFract="0.67864708"
                           z3="2.50833"
                           zFract="0.30313879"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35062"
                           xFract="0.49219426"
                           y3="7.18422"
                           yFract="0.81276504"
                           z3="3.99762"
                           zFract="0.48312371"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96794"
                           xFract="0.33576893"
                           y3="6.04132"
                           yFract="0.6834665"
                           z3="5.7276"
                           zFract="0.69219669"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58846"
                           xFract="0.51910157"
                           y3="7.28437"
                           yFract="0.82409521"
                           z3="6.84219"
                           zFract="0.82689805"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90933"
                           xFract="0.66853421"
                           y3="8.60151"
                           yFract="0.97310587"
                           z3="8.1756"
                           zFract="0.98804443"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10449"
                           xFract="0.80374503"
                           y3="1.58796"
                           yFract="0.17964906"
                           z3="1.60445"
                           zFract="0.19390233"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97457"
                           xFract="0.67591494"
                           y3="8.75482"
                           yFract="0.99045013"
                           z3="2.89652"
                           zFract="0.35005265"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33203"
                           xFract="0.82948708"
                           y3="1.88468"
                           yFract="0.21321758"
                           z3="4.2800"
                           zFract="0.51725013"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84229"
                           xFract="0.66094984"
                           y3="8.57495"
                           yFract="0.97010108"
                           z3="5.3031"
                           zFract="0.64089466"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17089"
                           xFract="0.81125699"
                           y3="1.42779"
                           yFract="0.16152871"
                           z3="6.63951"
                           zFract="0.8024036"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07157"
                           xFract="0.68688874"
                           y3="2.9615"
                           yFract="0.33504036"
                           z3="8.26931"
                           zFract="0.99936955"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42248"
                           xFract="0.83971987"
                           y3="4.34907"
                           yFract="0.49201891"
                           z3="1.28955"
                           zFract="0.15584577"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81756"
                           xFract="0.65815209"
                           y3="3.08672"
                           yFract="0.34920675"
                           z3="2.81296"
                           zFract="0.33995419"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.66941"
                           xFract="0.86765555"
                           y3="4.41836"
                           yFract="0.49985782"
                           z3="4.01919"
                           zFract="0.4857305"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87668"
                           xFract="0.66484045"
                           y3="3.27722"
                           yFract="0.37075839"
                           z3="5.71655"
                           zFract="0.69086127"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40384"
                           xFract="0.83761109"
                           y3="4.52538"
                           yFract="0.51196521"
                           z3="6.87879"
                           zFract="0.83132127"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81627"
                           xFract="0.65800615"
                           y3="5.89043"
                           yFract="0.66639602"
                           z3="0.00524"
                           zFract="0.00063327"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32873"
                           xFract="0.82911375"
                           y3="7.18892"
                           yFract="0.81329676"
                           z3="1.45944"
                           zFract="0.17637746"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62165"
                           xFract="0.6359884"
                           y3="5.44732"
                           yFract="0.6162661"
                           z3="2.62169"
                           zFract="0.31683867"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39677"
                           xFract="0.83681125"
                           y3="7.12815"
                           yFract="0.80642173"
                           z3="3.94233"
                           zFract="0.47644175"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.87872"
                           xFract="0.66507124"
                           y3="5.78764"
                           yFract="0.65476718"
                           z3="5.26775"
                           zFract="0.63662252"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46684"
                           xFract="0.8447384"
                           y3="7.46025"
                           yFract="0.84399286"
                           z3="6.93585"
                           zFract="0.83821713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;;s2s4s8;s9;s4s6s10;s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;;s34s36s39;s7s24s40;s24s30s42;;s20s22s26s27s28s38s40s44;s40s45;s22s24s28s30s40s42s43;s7s43s47;s26s32s44;s39s49;s26s28s32s33s34s44s45s46s49;s5s39s41s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.667">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68199"
                           xFract="0.98221073"
                           y3="0.34205"
                           yFract="0.03869679"
                           z3="0.15883"
                           zFract="0.01919506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57887"
                           xFract="0.17862069"
                           y3="1.33289"
                           yFract="0.15079249"
                           z3="1.53554"
                           zFract="0.18557436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69664"
                           xFract="0.98386811"
                           y3="0.18995"
                           yFract="0.02148942"
                           z3="2.70071"
                           zFract="0.32638846"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.31873"
                           xFract="0.14919054"
                           y3="1.52192"
                           yFract="0.17217783"
                           z3="4.18199"
                           zFract="0.50540534"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64808"
                           xFract="0.97837443"
                           y3="8.71066"
                           yFract="0.98545423"
                           z3="5.29349"
                           zFract="0.63973327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48029"
                           xFract="0.16746814"
                           y3="1.21855"
                           yFract="0.13785698"
                           z3="6.80441"
                           zFract="0.82233223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00436"
                           xFract="0.00049326"
                           y3="2.78671"
                           yFract="0.31526602"
                           z3="8.21306"
                           zFract="0.99257158"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54391"
                           xFract="0.1746656"
                           y3="4.32682"
                           yFract="0.48950172"
                           z3="1.28201"
                           zFract="0.15493454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04075"
                           xFract="0.00461013"
                           y3="2.88853"
                           yFract="0.32678512"
                           z3="2.72136"
                           zFract="0.32888407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54284"
                           xFract="0.17454455"
                           y3="4.55902"
                           yFract="0.51577097"
                           z3="4.13356"
                           zFract="0.49955244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06541"
                           xFract="0.00739996"
                           y3="3.13124"
                           yFract="0.35424339"
                           z3="5.73948"
                           zFract="0.69363242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38935"
                           xFract="0.15717992"
                           y3="4.53892"
                           yFract="0.51349701"
                           z3="6.9058"
                           zFract="0.8345855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0637"
                           xFract="0.00720651"
                           y3="5.86945"
                           yFract="0.66402251"
                           z3="0.1013"
                           zFract="0.01224239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.47689"
                           xFract="0.16708349"
                           y3="7.42275"
                           yFract="0.83975041"
                           z3="1.46156"
                           zFract="0.17663367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24348"
                           xFract="0.02754537"
                           y3="5.76237"
                           yFract="0.65190834"
                           z3="2.50742"
                           zFract="0.30302881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40077"
                           xFract="0.15847189"
                           y3="7.40534"
                           yFract="0.83778079"
                           z3="4.09842"
                           zFract="0.49530567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13054"
                           xFract="0.01476825"
                           y3="6.04536"
                           yFract="0.68392356"
                           z3="5.48371"
                           zFract="0.66272189"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3074"
                           xFract="0.14790875"
                           y3="7.60091"
                           yFract="0.85990601"
                           z3="6.89262"
                           zFract="0.83299266"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06736"
                           xFract="0.34701651"
                           y3="0.02042"
                           yFract="0.00231016"
                           z3="8.26525"
                           zFract="0.99887889"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52751"
                           xFract="0.51220618"
                           y3="1.20657"
                           yFract="0.13650165"
                           z3="1.52742"
                           zFract="0.18459304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95145"
                           xFract="0.33390339"
                           y3="0.17518"
                           yFract="0.01981846"
                           z3="2.96846"
                           zFract="0.3587468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43966"
                           xFract="0.50226753"
                           y3="1.62317"
                           yFract="0.18363244"
                           z3="4.43895"
                           zFract="0.53645969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99934"
                           xFract="0.33932128"
                           y3="8.66164"
                           yFract="0.9799085"
                           z3="5.41226"
                           zFract="0.65408696"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62217"
                           xFract="0.52291525"
                           y3="1.40517"
                           yFract="0.15896967"
                           z3="7.04729"
                           zFract="0.85168497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93995"
                           xFract="0.33260237"
                           y3="2.81871"
                           yFract="0.31888625"
                           z3="8.25447"
                           zFract="0.99757609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34809"
                           xFract="0.49190804"
                           y3="4.2732"
                           yFract="0.48343558"
                           z3="1.06824"
                           zFract="0.12909983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21785"
                           xFract="0.36404175"
                           y3="3.11793"
                           yFract="0.3527376"
                           z3="2.80867"
                           zFract="0.33943573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1783"
                           xFract="0.47269936"
                           y3="4.52138"
                           yFract="0.51151268"
                           z3="4.37429"
                           zFract="0.52864534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83108"
                           xFract="0.32028569"
                           y3="2.92812"
                           yFract="0.33126402"
                           z3="5.78239"
                           zFract="0.69881822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36552"
                           xFract="0.49387993"
                           y3="4.33564"
                           yFract="0.49049954"
                           z3="6.92015"
                           zFract="0.83631974"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82489"
                           xFract="0.3195854"
                           y3="5.9607"
                           yFract="0.6743458"
                           z3="8.14962"
                           zFract="0.98490467"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42944"
                           xFract="0.50111132"
                           y3="7.49569"
                           yFract="0.84800226"
                           z3="1.39836"
                           zFract="0.16899577"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.02662"
                           xFract="0.34240752"
                           y3="5.98951"
                           yFract="0.67760513"
                           z3="2.5116"
                           zFract="0.30353398"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34775"
                           xFract="0.49186957"
                           y3="7.19051"
                           yFract="0.81347664"
                           z3="4.00859"
                           zFract="0.48444946"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96686"
                           xFract="0.33564675"
                           y3="6.04912"
                           yFract="0.68434893"
                           z3="5.72733"
                           zFract="0.69216406"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57501"
                           xFract="0.51757995"
                           y3="7.29773"
                           yFract="0.82560665"
                           z3="6.83543"
                           zFract="0.82608109"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91151"
                           xFract="0.66878084"
                           y3="8.60332"
                           yFract="0.97331064"
                           z3="8.17952"
                           zFract="0.98851817"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09946"
                           xFract="0.80317598"
                           y3="1.58706"
                           yFract="0.17954724"
                           z3="1.58396"
                           zFract="0.19142606"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98278"
                           xFract="0.67684376"
                           y3="8.7688"
                           yFract="0.99203172"
                           z3="2.8894"
                           zFract="0.34919218"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32293"
                           xFract="0.82845758"
                           y3="1.88609"
                           yFract="0.2133771"
                           z3="4.28309"
                           zFract="0.51762357"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8567"
                           xFract="0.66258008"
                           y3="8.5539"
                           yFract="0.96771966"
                           z3="5.29684"
                           zFract="0.64013813"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16589"
                           xFract="0.81069133"
                           y3="1.42628"
                           yFract="0.16135788"
                           z3="6.65089"
                           zFract="0.80377891"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0633"
                           xFract="0.68595314"
                           y3="2.96456"
                           yFract="0.33538655"
                           z3="8.26631"
                           zFract="0.99900699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43111"
                           xFract="0.8406962"
                           y3="4.34551"
                           yFract="0.49161616"
                           z3="1.27846"
                           zFract="0.15450551"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81274"
                           xFract="0.65760679"
                           y3="3.08406"
                           yFract="0.34890582"
                           z3="2.80484"
                           zFract="0.33897286"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67197"
                           xFract="0.86794517"
                           y3="4.41237"
                           yFract="0.49918016"
                           z3="4.02848"
                           zFract="0.48685323"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8773"
                           xFract="0.66491059"
                           y3="3.26971"
                           yFract="0.36990877"
                           z3="5.71922"
                           zFract="0.69118395"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4012"
                           xFract="0.83731242"
                           y3="4.53705"
                           yFract="0.51328546"
                           z3="6.8819"
                           zFract="0.83169712"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8113"
                           xFract="0.65744388"
                           y3="5.89148"
                           yFract="0.66651481"
                           z3="0.0046"
                           zFract="0.00055592"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.34927"
                           xFract="0.83143748"
                           y3="7.20404"
                           yFract="0.81500732"
                           z3="1.45799"
                           zFract="0.17620222"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.62937"
                           xFract="0.63686178"
                           y3="5.42378"
                           yFract="0.61360298"
                           z3="2.62948"
                           zFract="0.31778011"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39554"
                           xFract="0.83667209"
                           y3="7.13543"
                           yFract="0.80724533"
                           z3="3.93521"
                           zFract="0.47558128"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8875"
                           xFract="0.66606454"
                           y3="5.79753"
                           yFract="0.65588606"
                           z3="5.27051"
                           zFract="0.63695607"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45772"
                           xFract="0.84370664"
                           y3="7.46412"
                           yFract="0.84443068"
                           z3="6.94924"
                           zFract="0.83983535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;;s34s36s39;s24s40;s24s30s42;;s20s22s26s27s28s38s40s44;s40s45;s22s24s28s30s40s42s43;s43s47;s26s32s44;s39s49;s26s28s33s34s44s45s46s49;s5s39s41s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.668">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68987"
                           xFract="0.98310221"
                           y3="0.34303"
                           yFract="0.03880766"
                           z3="0.15586"
                           zFract="0.01883612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56873"
                           xFract="0.17747353"
                           y3="1.33127"
                           yFract="0.15060921"
                           z3="1.55149"
                           zFract="0.18750196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69742"
                           xFract="0.98395636"
                           y3="0.19365"
                           yFract="0.02190801"
                           z3="2.71464"
                           zFract="0.32807194"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32089"
                           xFract="0.1494349"
                           y3="1.50357"
                           yFract="0.17010185"
                           z3="4.1743"
                           zFract="0.50447599"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64161"
                           xFract="0.97764246"
                           y3="8.70958"
                           yFract="0.98533204"
                           z3="5.27059"
                           zFract="0.63696574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48317"
                           xFract="0.16779396"
                           y3="1.22452"
                           yFract="0.13853237"
                           z3="6.8029"
                           zFract="0.82214975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02073"
                           xFract="0.00234523"
                           y3="2.78126"
                           yFract="0.31464945"
                           z3="8.20647"
                           zFract="0.99177516"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5358"
                           xFract="0.1737481"
                           y3="4.31548"
                           yFract="0.4882188"
                           z3="1.27521"
                           zFract="0.15411274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04407"
                           xFract="0.00498573"
                           y3="2.89745"
                           yFract="0.32779426"
                           z3="2.70735"
                           zFract="0.32719092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53309"
                           xFract="0.17344151"
                           y3="4.54723"
                           yFract="0.51443714"
                           z3="4.13378"
                           zFract="0.49957903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07327"
                           xFract="0.00828918"
                           y3="3.13408"
                           yFract="0.35456468"
                           z3="5.7419"
                           zFract="0.69392489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40295"
                           xFract="0.15871851"
                           y3="4.54708"
                           yFract="0.51442017"
                           z3="6.88663"
                           zFract="0.83226875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07762"
                           xFract="0.0087813"
                           y3="5.86611"
                           yFract="0.66364465"
                           z3="0.09998"
                           zFract="0.01208287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.46768"
                           xFract="0.16604155"
                           y3="7.41916"
                           yFract="0.83934427"
                           z3="1.47002"
                           zFract="0.17765608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24518"
                           xFract="0.0277377"
                           y3="5.7531"
                           yFract="0.6508596"
                           z3="2.50492"
                           zFract="0.30272668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40295"
                           xFract="0.15871851"
                           y3="7.41554"
                           yFract="0.83893473"
                           z3="4.09758"
                           zFract="0.49520416"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13081"
                           xFract="0.01479879"
                           y3="6.04992"
                           yFract="0.68443944"
                           z3="5.49588"
                           zFract="0.66419267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29209"
                           xFract="0.1461767"
                           y3="7.60357"
                           yFract="0.86020694"
                           z3="6.89549"
                           zFract="0.83333951"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05722"
                           xFract="0.34586936"
                           y3="0.00152"
                           yFract="0.00017196"
                           z3="8.27403"
                           zFract="0.99993997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53732"
                           xFract="0.513316"
                           y3="1.2224"
                           yFract="0.13829253"
                           z3="1.53909"
                           zFract="0.18600339"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95473"
                           xFract="0.33427446"
                           y3="0.16336"
                           yFract="0.01848124"
                           z3="2.96335"
                           zFract="0.35812925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44279"
                           xFract="0.50262164"
                           y3="1.62561"
                           yFract="0.18390848"
                           z3="4.41819"
                           zFract="0.53395078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99964"
                           xFract="0.33935522"
                           y3="8.66314"
                           yFract="0.98007819"
                           z3="5.43028"
                           zFract="0.65626473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61852"
                           xFract="0.52250232"
                           y3="1.41322"
                           yFract="0.15988038"
                           z3="7.05155"
                           zFract="0.8521998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93938"
                           xFract="0.33253788"
                           y3="2.81505"
                           yFract="0.31847218"
                           z3="8.25803"
                           zFract="0.99800633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33965"
                           xFract="0.4909532"
                           y3="4.25687"
                           yFract="0.48158814"
                           z3="1.07276"
                           zFract="0.12964609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21516"
                           xFract="0.36373742"
                           y3="3.1157"
                           yFract="0.35248531"
                           z3="2.80098"
                           zFract="0.33850637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17255"
                           xFract="0.47204885"
                           y3="4.53908"
                           yFract="0.51351511"
                           z3="4.37944"
                           zFract="0.52926774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81966"
                           xFract="0.31899372"
                           y3="2.93116"
                           yFract="0.33160794"
                           z3="5.77735"
                           zFract="0.69820912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37216"
                           xFract="0.49463112"
                           y3="4.34299"
                           yFract="0.49133106"
                           z3="6.92882"
                           zFract="0.83736753"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82957"
                           xFract="0.32011486"
                           y3="5.96685"
                           yFract="0.67504156"
                           z3="8.14726"
                           zFract="0.98461946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42937"
                           xFract="0.5011034"
                           y3="7.48347"
                           yFract="0.84661979"
                           z3="1.40346"
                           zFract="0.16961212"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01877"
                           xFract="0.34151943"
                           y3="5.97847"
                           yFract="0.67635616"
                           z3="2.51537"
                           zFract="0.30398959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34525"
                           xFract="0.49158674"
                           y3="7.19706"
                           yFract="0.81421766"
                           z3="4.01948"
                           zFract="0.48576555"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96445"
                           xFract="0.3353741"
                           y3="6.05685"
                           yFract="0.68522344"
                           z3="5.72613"
                           zFract="0.69201904"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56073"
                           xFract="0.51596442"
                           y3="7.31111"
                           yFract="0.82712036"
                           z3="6.82869"
                           zFract="0.82526654"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91446"
                           xFract="0.66911458"
                           y3="8.60671"
                           yFract="0.97369416"
                           z3="8.18497"
                           zFract="0.98917682"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09515"
                           xFract="0.80268838"
                           y3="1.58568"
                           yFract="0.17939112"
                           z3="1.56259"
                           zFract="0.18884343"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99095"
                           xFract="0.67776804"
                           y3="8.78294"
                           yFract="0.9936314"
                           z3="2.88253"
                           zFract="0.34836192"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31367"
                           xFract="0.82740998"
                           y3="1.88611"
                           yFract="0.21337936"
                           z3="4.28569"
                           zFract="0.51793778"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87187"
                           xFract="0.66429629"
                           y3="8.53381"
                           yFract="0.96544683"
                           z3="5.29115"
                           zFract="0.63945047"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16153"
                           xFract="0.81019808"
                           y3="1.42427"
                           yFract="0.16113049"
                           z3="6.66315"
                           zFract="0.80526056"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0542"
                           xFract="0.68492364"
                           y3="2.96736"
                           yFract="0.33570332"
                           z3="8.26269"
                           zFract="0.9985695"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43995"
                           xFract="0.84169628"
                           y3="4.34238"
                           yFract="0.49126205"
                           z3="1.26803"
                           zFract="0.15324502"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80703"
                           xFract="0.65696081"
                           y3="3.08132"
                           yFract="0.34859584"
                           z3="2.79727"
                           zFract="0.33805801"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67346"
                           xFract="0.86811373"
                           y3="4.40718"
                           yFract="0.49859301"
                           z3="4.03828"
                           zFract="0.48803758"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87849"
                           xFract="0.66504522"
                           y3="3.26069"
                           yFract="0.36888832"
                           z3="5.7198"
                           zFract="0.69125404"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39915"
                           xFract="0.8370805"
                           y3="4.54997"
                           yFract="0.51474712"
                           z3="6.8858"
                           zFract="0.83216845"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80703"
                           xFract="0.65696081"
                           y3="5.89242"
                           yFract="0.66662115"
                           z3="0.00409"
                           zFract="0.00049429"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36972"
                           xFract="0.83375103"
                           y3="7.21952"
                           yFract="0.8167586"
                           z3="1.45626"
                           zFract="0.17599315"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.63805"
                           xFract="0.63784377"
                           y3="5.40243"
                           yFract="0.61118761"
                           z3="2.6378"
                           zFract="0.31878561"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39462"
                           xFract="0.83656801"
                           y3="7.14212"
                           yFract="0.80800219"
                           z3="3.92775"
                           zFract="0.47467972"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89729"
                           xFract="0.6671721"
                           y3="5.80783"
                           yFract="0.65705132"
                           z3="5.27449"
                           zFract="0.63743706"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4490"
                           xFract="0.84272013"
                           y3="7.46667"
                           yFract="0.84471917"
                           z3="6.9624"
                           zFract="0.84142577"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;;s34s36s39;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43;s43s47;s26s32s44;s39s49;s26s28s33s34s44s45s46s49;s5s39s41s50;s28s30s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.669">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69743"
                           xFract="0.98395749"
                           y3="0.34263"
                           yFract="0.03876241"
                           z3="0.15259"
                           zFract="0.01844093"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55897"
                           xFract="0.17636937"
                           y3="1.33103"
                           yFract="0.15058206"
                           z3="1.56632"
                           zFract="0.18929421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69763"
                           xFract="0.98398012"
                           y3="0.1964"
                           yFract="0.02221912"
                           z3="2.72919"
                           zFract="0.32983035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32387"
                           xFract="0.14977204"
                           y3="1.48554"
                           yFract="0.16806208"
                           z3="4.16737"
                           zFract="0.50363848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63477"
                           xFract="0.97686864"
                           y3="8.70968"
                           yFract="0.98534336"
                           z3="5.2481"
                           zFract="0.63424776"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48555"
                           xFract="0.16806321"
                           y3="1.23091"
                           yFract="0.13925529"
                           z3="6.80145"
                           zFract="0.82197451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03713"
                           xFract="0.00420059"
                           y3="2.77597"
                           yFract="0.31405099"
                           z3="8.20013"
                           zFract="0.99100895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5285"
                           xFract="0.17292223"
                           y3="4.30321"
                           yFract="0.48683067"
                           z3="1.2682"
                           zFract="0.15326556"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04792"
                           xFract="0.00542128"
                           y3="2.90651"
                           yFract="0.32881924"
                           z3="2.69262"
                           zFract="0.32541076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52386"
                           xFract="0.1723973"
                           y3="4.53475"
                           yFract="0.51302525"
                           z3="4.13421"
                           zFract="0.499631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08097"
                           xFract="0.0091603"
                           y3="3.13522"
                           yFract="0.35469365"
                           z3="5.74295"
                           zFract="0.69405178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4174"
                           xFract="0.16035327"
                           y3="4.55513"
                           yFract="0.51533088"
                           z3="6.8683"
                           zFract="0.83005352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09134"
                           xFract="0.01033348"
                           y3="5.86365"
                           yFract="0.66336634"
                           z3="0.09762"
                           zFract="0.01179765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.45851"
                           xFract="0.16500413"
                           y3="7.41742"
                           yFract="0.83914742"
                           z3="1.47752"
                           zFract="0.17856248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24561"
                           xFract="0.02778635"
                           y3="5.7442"
                           yFract="0.64985273"
                           z3="2.50419"
                           zFract="0.30263846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40589"
                           xFract="0.15905112"
                           y3="7.42546"
                           yFract="0.840057"
                           z3="4.09557"
                           zFract="0.49496124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12992"
                           xFract="0.01469811"
                           y3="6.05373"
                           yFract="0.68487047"
                           z3="5.50838"
                           zFract="0.66570333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27693"
                           xFract="0.14446162"
                           y3="7.60602"
                           yFract="0.86048411"
                           z3="6.89929"
                           zFract="0.83379875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04643"
                           xFract="0.34464866"
                           y3="8.82156"
                           yFract="0.99800056"
                           z3="0.00799"
                           zFract="0.00096561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54704"
                           xFract="0.51441564"
                           y3="1.23986"
                           yFract="0.14026782"
                           z3="1.54986"
                           zFract="0.18730497"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95867"
                           xFract="0.3347202"
                           y3="0.15043"
                           yFract="0.01701844"
                           z3="2.95846"
                           zFract="0.35753828"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44635"
                           xFract="0.50302439"
                           y3="1.62785"
                           yFract="0.1841619"
                           z3="4.3970"
                           zFract="0.53138991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00027"
                           xFract="0.33942649"
                           y3="8.66556"
                           yFract="0.98035197"
                           z3="5.44903"
                           zFract="0.65853072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6143"
                           xFract="0.5220249"
                           y3="1.42147"
                           yFract="0.16081372"
                           z3="7.05457"
                           zFract="0.85256478"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93788"
                           xFract="0.33236819"
                           y3="2.80998"
                           yFract="0.31789861"
                           z3="8.26132"
                           zFract="0.99840394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3311"
                           xFract="0.48998592"
                           y3="4.24138"
                           yFract="0.47983572"
                           z3="1.0778"
                           zFract="0.13025518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21106"
                           xFract="0.36327358"
                           y3="3.11207"
                           yFract="0.35207465"
                           z3="2.7931"
                           zFract="0.33755405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16657"
                           xFract="0.47137232"
                           y3="4.55616"
                           yFract="0.51544741"
                           z3="4.38424"
                           zFract="0.52984783"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.80818"
                           xFract="0.31769497"
                           y3="2.93381"
                           yFract="0.33190774"
                           z3="5.77111"
                           zFract="0.697455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37791"
                           xFract="0.49528163"
                           y3="4.35187"
                           yFract="0.49233568"
                           z3="6.93821"
                           zFract="0.83850234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83486"
                           xFract="0.32071333"
                           y3="5.97374"
                           yFract="0.67582104"
                           z3="8.14599"
                           zFract="0.98446598"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42963"
                           xFract="0.50113282"
                           y3="7.47079"
                           yFract="0.84518528"
                           z3="1.40884"
                           zFract="0.17026231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.01023"
                           xFract="0.34055328"
                           y3="5.96569"
                           yFract="0.67491033"
                           z3="2.51966"
                           zFract="0.30450805"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34309"
                           xFract="0.49134238"
                           y3="7.20377"
                           yFract="0.81497677"
                           z3="4.03011"
                           zFract="0.48705022"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.96064"
                           xFract="0.33494307"
                           y3="6.06452"
                           yFract="0.68609116"
                           z3="5.72401"
                           zFract="0.69176283"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54586"
                           xFract="0.51428215"
                           y3="7.3245"
                           yFract="0.8286352"
                           z3="6.82214"
                           zFract="0.82447495"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91797"
                           xFract="0.66951167"
                           y3="8.61166"
                           yFract="0.97425416"
                           z3="8.19201"
                           zFract="0.99002763"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09171"
                           xFract="0.8022992"
                           y3="1.58386"
                           yFract="0.17918522"
                           z3="1.54043"
                           zFract="0.18616533"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99902"
                           xFract="0.67868102"
                           y3="8.79711"
                           yFract="0.99523448"
                           z3="2.87597"
                           zFract="0.34756913"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30436"
                           xFract="0.82635672"
                           y3="1.88479"
                           yFract="0.21323003"
                           z3="4.28776"
                           zFract="0.51818795"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88774"
                           xFract="0.66609169"
                           y3="8.51488"
                           yFract="0.96330525"
                           z3="5.28605"
                           zFract="0.63883412"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15785"
                           xFract="0.80978175"
                           y3="1.42174"
                           yFract="0.16084426"
                           z3="6.67616"
                           zFract="0.80683286"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.04436"
                           xFract="0.68381042"
                           y3="2.96998"
                           yFract="0.33599972"
                           z3="8.25846"
                           zFract="0.9980583"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44892"
                           xFract="0.84271108"
                           y3="4.33966"
                           yFract="0.49095433"
                           z3="1.25827"
                           zFract="0.1520655"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80056"
                           xFract="0.65622885"
                           y3="3.07838"
                           yFract="0.34826323"
                           z3="2.79028"
                           zFract="0.33721325"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67388"
                           xFract="0.86816125"
                           y3="4.40279"
                           yFract="0.49809636"
                           z3="4.04856"
                           zFract="0.48927995"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88015"
                           xFract="0.66523302"
                           y3="3.25037"
                           yFract="0.3677208"
                           z3="5.71838"
                           zFract="0.69108243"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39767"
                           xFract="0.83691306"
                           y3="4.5640"
                           yFract="0.51633436"
                           z3="6.89041"
                           zFract="0.83272558"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80341"
                           xFract="0.65655127"
                           y3="5.89332"
                           yFract="0.66672297"
                           z3="0.00376"
                           zFract="0.00045441"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3900"
                           xFract="0.83604534"
                           y3="7.23527"
                           yFract="0.81854043"
                           z3="1.45421"
                           zFract="0.1757454"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.64766"
                           xFract="0.63893097"
                           y3="5.38345"
                           yFract="0.60904037"
                           z3="2.64656"
                           zFract="0.31984428"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39403"
                           xFract="0.83650126"
                           y3="7.14806"
                           yFract="0.80867419"
                           z3="3.91989"
                           zFract="0.47372982"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90802"
                           xFract="0.66838601"
                           y3="5.81846"
                           yFract="0.65825391"
                           z3="5.27968"
                           zFract="0.63806429"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44085"
                           xFract="0.8417981"
                           y3="7.4679"
                           yFract="0.84485832"
                           z3="6.9752"
                           zFract="0.84297269"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s21;s16s18;s22;s6s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s3;s34s36s39;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43;s43s47;s26s32s44;s39s49;s26s28s34s44s45s46;s5s39s41s50;s28s34s36s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.670">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70468"
                           xFract="0.9847777"
                           y3="0.34085"
                           yFract="0.03856104"
                           z3="0.14907"
                           zFract="0.01801553"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54972"
                           xFract="0.17532289"
                           y3="1.33214"
                           yFract="0.15070764"
                           z3="1.57996"
                           zFract="0.19094264"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69715"
                           xFract="0.98392581"
                           y3="0.19824"
                           yFract="0.02242728"
                           z3="2.74418"
                           zFract="0.33164193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32768"
                           xFract="0.15020307"
                           y3="1.46802"
                           yFract="0.16608001"
                           z3="4.16126"
                           zFract="0.50290006"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62752"
                           xFract="0.97604843"
                           y3="8.71094"
                           yFract="0.9854859"
                           z3="5.22636"
                           zFract="0.63162042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48741"
                           xFract="0.16827364"
                           y3="1.23761"
                           yFract="0.14001327"
                           z3="6.80004"
                           zFract="0.82180411"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05347"
                           xFract="0.00604917"
                           y3="2.77089"
                           yFract="0.31347628"
                           z3="8.1940"
                           zFract="0.99026812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52212"
                           xFract="0.17220045"
                           y3="4.29012"
                           yFract="0.48534978"
                           z3="1.26097"
                           zFract="0.1523918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05216"
                           xFract="0.00590096"
                           y3="2.91558"
                           yFract="0.32984534"
                           z3="2.67739"
                           zFract="0.32357017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51518"
                           xFract="0.17141532"
                           y3="4.52165"
                           yFract="0.51154322"
                           z3="4.13487"
                           zFract="0.49971076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08838"
                           xFract="0.0099986"
                           y3="3.13463"
                           yFract="0.3546269"
                           z3="5.74263"
                           zFract="0.69401311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43262"
                           xFract="0.16207514"
                           y3="4.56306"
                           yFract="0.51622802"
                           z3="6.85099"
                           zFract="0.82796156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1048"
                           xFract="0.01185623"
                           y3="5.8621"
                           yFract="0.66319099"
                           z3="0.09422"
                           zFract="0.01138675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44945"
                           xFract="0.16397915"
                           y3="7.41755"
                           yFract="0.83916213"
                           z3="1.48405"
                           zFract="0.17935165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24475"
                           xFract="0.02768905"
                           y3="5.73568"
                           yFract="0.64888884"
                           z3="2.50525"
                           zFract="0.30276656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40956"
                           xFract="0.15946632"
                           y3="7.43498"
                           yFract="0.84113402"
                           z3="4.09246"
                           zFract="0.49458539"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12785"
                           xFract="0.01446392"
                           y3="6.05684"
                           yFract="0.68522231"
                           z3="5.5210"
                           zFract="0.6672285"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26198"
                           xFract="0.1427703"
                           y3="7.60832"
                           yFract="0.86074432"
                           z3="6.90399"
                           zFract="0.83436676"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0351"
                           xFract="0.34336688"
                           y3="8.80228"
                           yFract="0.99581938"
                           z3="0.01623"
                           zFract="0.00196144"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55647"
                           xFract="0.51548248"
                           y3="1.25876"
                           yFract="0.14240601"
                           z3="1.55962"
                           zFract="0.1884845"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96333"
                           xFract="0.33524739"
                           y3="0.13647"
                           yFract="0.01543912"
                           z3="2.95377"
                           zFract="0.35697148"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4503"
                           xFract="0.50347126"
                           y3="1.62982"
                           yFract="0.18438477"
                           z3="4.37557"
                           zFract="0.52880004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00118"
                           xFract="0.33952944"
                           y3="8.66897"
                           yFract="0.98073775"
                           z3="5.46836"
                           zFract="0.6608668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60945"
                           xFract="0.52147621"
                           y3="1.42978"
                           yFract="0.16175384"
                           z3="7.05634"
                           zFract="0.85277869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93541"
                           xFract="0.33208875"
                           y3="2.80347"
                           yFract="0.31716212"
                           z3="8.26425"
                           zFract="0.99875803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32256"
                           xFract="0.48901978"
                           y3="4.22697"
                           yFract="0.47820549"
                           z3="1.08333"
                           zFract="0.1309235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20552"
                           xFract="0.36264683"
                           y3="3.1071"
                           yFract="0.35151238"
                           z3="2.78524"
                           zFract="0.33660415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1604"
                           xFract="0.4706743"
                           y3="4.57247"
                           yFract="0.51729259"
                           z3="4.38865"
                           zFract="0.53038079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79689"
                           xFract="0.31641771"
                           y3="2.93608"
                           yFract="0.33216455"
                           z3="5.76365"
                           zFract="0.69655344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38274"
                           xFract="0.49582806"
                           y3="4.36216"
                           yFract="0.4934998"
                           z3="6.9481"
                           zFract="0.83969758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84071"
                           xFract="0.32137515"
                           y3="5.98131"
                           yFract="0.67667745"
                           z3="8.14587"
                           zFract="0.98445148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43028"
                           xFract="0.50120635"
                           y3="7.45771"
                           yFract="0.84370551"
                           z3="1.41453"
                           zFract="0.17094996"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.00106"
                           xFract="0.33951586"
                           y3="5.95129"
                           yFract="0.67328123"
                           z3="2.52448"
                           zFract="0.30509056"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34125"
                           xFract="0.49113421"
                           y3="7.21055"
                           yFract="0.81574381"
                           z3="4.0403"
                           zFract="0.48828171"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95538"
                           xFract="0.334348"
                           y3="6.07212"
                           yFract="0.68695097"
                           z3="5.72096"
                           zFract="0.69139423"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53062"
                           xFract="0.51255802"
                           y3="7.33786"
                           yFract="0.83014664"
                           z3="6.81596"
                           zFract="0.82372808"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92182"
                           xFract="0.66994723"
                           y3="8.61812"
                           yFract="0.97498499"
                           z3="8.20062"
                           zFract="0.99106817"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08928"
                           xFract="0.80202429"
                           y3="1.58164"
                           yFract="0.17893407"
                           z3="1.51759"
                           zFract="0.18340505"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00697"
                           xFract="0.67958042"
                           y3="8.81117"
                           yFract="0.99682512"
                           z3="2.86979"
                           zFract="0.34682225"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2951"
                           xFract="0.82530912"
                           y3="1.88218"
                           yFract="0.21293475"
                           z3="4.28926"
                           zFract="0.51836923"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90426"
                           xFract="0.66796063"
                           y3="8.49729"
                           yFract="0.96131525"
                           z3="5.28159"
                           zFract="0.63829512"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15492"
                           xFract="0.80945028"
                           y3="1.41868"
                           yFract="0.16049808"
                           z3="6.6898"
                           zFract="0.80848129"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.03387"
                           xFract="0.68262367"
                           y3="2.97251"
                           yFract="0.33628595"
                           z3="8.25363"
                           zFract="0.99747458"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45794"
                           xFract="0.84373153"
                           y3="4.33734"
                           yFract="0.49069187"
                           z3="1.24914"
                           zFract="0.15096211"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79351"
                           xFract="0.65543127"
                           y3="3.07514"
                           yFract="0.34789668"
                           z3="2.78389"
                           zFract="0.336441"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67324"
                           xFract="0.86808884"
                           y3="4.39918"
                           yFract="0.49768795"
                           z3="4.05924"
                           zFract="0.49057066"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8822"
                           xFract="0.66546494"
                           y3="3.23897"
                           yFract="0.36643109"
                           z3="5.71507"
                           zFract="0.69068241"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39676"
                           xFract="0.83681011"
                           y3="4.57893"
                           yFract="0.51802342"
                           z3="6.89563"
                           zFract="0.83335643"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80042"
                           xFract="0.65621301"
                           y3="5.89423"
                           yFract="0.66682592"
                           z3="0.0037"
                           zFract="0.00044716"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41007"
                           xFract="0.8383159"
                           y3="7.25122"
                           yFract="0.82034489"
                           z3="1.45177"
                           zFract="0.17545052"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.65813"
                           xFract="0.64011546"
                           y3="5.36701"
                           yFract="0.60718048"
                           z3="2.65569"
                           zFract="0.32094766"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39382"
                           xFract="0.83647751"
                           y3="7.15308"
                           yFract="0.80924211"
                           z3="3.91159"
                           zFract="0.47272674"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91959"
                           xFract="0.66969495"
                           y3="5.82935"
                           yFract="0.65948592"
                           z3="5.28605"
                           zFract="0.63883412"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43343"
                           xFract="0.84095866"
                           y3="7.46778"
                           yFract="0.84484475"
                           z3="6.98754"
                           zFract="0.84446401"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s21;s16s18;;s6s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s24s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s3;s34s36s39;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43;s43s47;s26s32s44;s39s49;s26s28s34s44s45s46;s5s39s41s50;s28s34s36s41s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.671">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71162"
                           xFract="0.98556283"
                           y3="0.3377"
                           yFract="0.03820467"
                           z3="0.14534"
                           zFract="0.01756475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5411"
                           xFract="0.1743477"
                           y3="1.33454"
                           yFract="0.15097915"
                           z3="1.5923"
                           zFract="0.19243397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69586"
                           xFract="0.98377987"
                           y3="0.1992"
                           yFract="0.02253589"
                           z3="2.75938"
                           zFract="0.33347889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33235"
                           xFract="0.1507314"
                           y3="1.45118"
                           yFract="0.16417487"
                           z3="4.15602"
                           zFract="0.5022668"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61982"
                           xFract="0.97517732"
                           y3="8.71333"
                           yFract="0.98575629"
                           z3="5.20568"
                           zFract="0.62912118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48876"
                           xFract="0.16842637"
                           y3="1.24449"
                           yFract="0.14079162"
                           z3="6.7987"
                           zFract="0.82164216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06966"
                           xFract="0.00788077"
                           y3="2.76606"
                           yFract="0.31292985"
                           z3="8.1881"
                           zFract="0.98955509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51672"
                           xFract="0.17158954"
                           y3="4.27636"
                           yFract="0.48379308"
                           z3="1.25352"
                           zFract="0.15149144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05663"
                           xFract="0.00640666"
                           y3="2.92456"
                           yFract="0.33086127"
                           z3="2.66189"
                           zFract="0.32169695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50706"
                           xFract="0.17049668"
                           y3="4.50804"
                           yFract="0.5100035"
                           z3="4.13574"
                           zFract="0.4998159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09539"
                           xFract="0.01079166"
                           y3="3.13231"
                           yFract="0.35436444"
                           z3="5.74101"
                           zFract="0.69381733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44856"
                           xFract="0.16387846"
                           y3="4.57084"
                           yFract="0.51710819"
                           z3="6.83483"
                           zFract="0.82600858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11798"
                           xFract="0.01334731"
                           y3="5.86143"
                           yFract="0.66311519"
                           z3="0.08979"
                           zFract="0.01085138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.44052"
                           xFract="0.16296888"
                           y3="7.41948"
                           yFract="0.83938047"
                           z3="1.48963"
                           zFract="0.18002601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2426"
                           xFract="0.02744582"
                           y3="5.72754"
                           yFract="0.64796795"
                           z3="2.5081"
                           zFract="0.30311099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41392"
                           xFract="0.15995957"
                           y3="7.44395"
                           yFract="0.84214881"
                           z3="4.08836"
                           zFract="0.49408989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12459"
                           xFract="0.01409511"
                           y3="6.05929"
                           yFract="0.68549948"
                           z3="5.53354"
                           zFract="0.66874399"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24729"
                           xFract="0.14110839"
                           y3="7.61057"
                           yFract="0.86099886"
                           z3="6.90954"
                           zFract="0.83503749"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02332"
                           xFract="0.34203418"
                           y3="8.78309"
                           yFract="0.99364837"
                           z3="0.02426"
                           zFract="0.00293189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56541"
                           xFract="0.51649388"
                           y3="1.27886"
                           yFract="0.14467997"
                           z3="1.56824"
                           zFract="0.18952625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96873"
                           xFract="0.33585831"
                           y3="0.12155"
                           yFract="0.01375119"
                           z3="2.9492"
                           zFract="0.35641918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45458"
                           xFract="0.50395546"
                           y3="1.63144"
                           yFract="0.18456804"
                           z3="4.35405"
                           zFract="0.52619928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00231"
                           xFract="0.33965728"
                           y3="8.67344"
                           yFract="0.98124345"
                           z3="5.48805"
                           zFract="0.6632464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60392"
                           xFract="0.52085059"
                           y3="1.43799"
                           yFract="0.16268266"
                           z3="7.05688"
                           zFract="0.85284395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93193"
                           xFract="0.33169505"
                           y3="2.7955"
                           yFract="0.31626045"
                           z3="8.26671"
                           zFract="0.99905533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31417"
                           xFract="0.4880706"
                           y3="4.21387"
                           yFract="0.47672346"
                           z3="1.08934"
                           zFract="0.13164983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19852"
                           xFract="0.36185491"
                           y3="3.10086"
                           yFract="0.35080644"
                           z3="2.77759"
                           zFract="0.33567962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1541"
                           xFract="0.46996156"
                           y3="4.58786"
                           yFract="0.51903369"
                           z3="4.39266"
                           zFract="0.53086541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.78601"
                           xFract="0.31518683"
                           y3="2.93795"
                           yFract="0.3323761"
                           z3="5.75498"
                           zFract="0.69550564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38665"
                           xFract="0.49627041"
                           y3="4.37367"
                           yFract="0.49480195"
                           z3="6.95825"
                           zFract="0.84092423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84705"
                           xFract="0.32209241"
                           y3="5.98955"
                           yFract="0.67760966"
                           z3="8.14694"
                           zFract="0.98458079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43134"
                           xFract="0.50132627"
                           y3="7.44433"
                           yFract="0.8421918"
                           z3="1.42055"
                           zFract="0.17167749"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99133"
                           xFract="0.33841509"
                           y3="5.9354"
                           yFract="0.67148356"
                           z3="2.52982"
                           zFract="0.30573592"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33972"
                           xFract="0.49096112"
                           y3="7.21729"
                           yFract="0.81650632"
                           z3="4.04992"
                           zFract="0.48944431"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94864"
                           xFract="0.33358549"
                           y3="6.07967"
                           yFract="0.68780511"
                           z3="5.7170"
                           zFract="0.69091565"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51531"
                           xFract="0.51082597"
                           y3="7.35118"
                           yFract="0.83165356"
                           z3="6.81034"
                           zFract="0.82304889"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9258"
                           xFract="0.6703975"
                           y3="8.62606"
                           yFract="0.97588326"
                           z3="8.21081"
                           zFract="0.99229966"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08797"
                           xFract="0.80187609"
                           y3="1.57908"
                           yFract="0.17864445"
                           z3="1.49419"
                           zFract="0.1805771"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01475"
                           xFract="0.68046059"
                           y3="8.82501"
                           yFract="0.99839087"
                           z3="2.86404"
                           zFract="0.34612735"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2860"
                           xFract="0.82427962"
                           y3="1.87832"
                           yFract="0.21249806"
                           z3="4.29015"
                           zFract="0.51847679"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92136"
                           xFract="0.66989519"
                           y3="8.4812"
                           yFract="0.95949496"
                           z3="5.27781"
                           zFract="0.6378383"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15277"
                           xFract="0.80920704"
                           y3="1.4151"
                           yFract="0.16009307"
                           z3="6.70396"
                           zFract="0.81019257"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.02281"
                           xFract="0.68137243"
                           y3="2.97505"
                           yFract="0.3365733"
                           z3="8.24824"
                           zFract="0.99682318"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46695"
                           xFract="0.84475085"
                           y3="4.33541"
                           yFract="0.49047352"
                           z3="1.24062"
                           zFract="0.14993244"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78603"
                           xFract="0.65458504"
                           y3="3.07155"
                           yFract="0.34749054"
                           z3="2.77812"
                           zFract="0.33574368"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67157"
                           xFract="0.86789991"
                           y3="4.39632"
                           yFract="0.49736439"
                           z3="4.07028"
                           zFract="0.49190487"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88452"
                           xFract="0.66572741"
                           y3="3.22673"
                           yFract="0.36504636"
                           z3="5.71001"
                           zFract="0.69007089"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39638"
                           xFract="0.83676712"
                           y3="4.59454"
                           yFract="0.51978941"
                           z3="6.90138"
                           zFract="0.83405133"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79801"
                           xFract="0.65594036"
                           y3="5.89522"
                           yFract="0.66693792"
                           z3="0.00397"
                           zFract="0.00047979"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42987"
                           xFract="0.84055591"
                           y3="7.26725"
                           yFract="0.82215839"
                           z3="1.44891"
                           zFract="0.17510488"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.66939"
                           xFract="0.64138932"
                           y3="5.35323"
                           yFract="0.60562152"
                           z3="2.66509"
                           zFract="0.32208368"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39403"
                           xFract="0.83650126"
                           y3="7.15704"
                           yFract="0.80969012"
                           z3="3.9028"
                           zFract="0.47166444"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9319"
                           xFract="0.6710876"
                           y3="5.84039"
                           yFract="0.66073489"
                           z3="5.29355"
                           zFract="0.63974052"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42687"
                           xFract="0.84021652"
                           y3="7.46632"
                           yFract="0.84467958"
                           z3="6.99931"
                           zFract="0.84588645"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s21;s16s18;;s6s24;;s8s10s20s22s26;s10s27;s4s6s10s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s3;s34s36s39;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43;s43s47;s26s32s44;s39s49;s26s28s34s44s45s46;s5s39s41s50;s28s34s36s41s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.672">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71827"
                           xFract="0.98631516"
                           y3="0.33322"
                           yFract="0.03769784"
                           z3="0.14145"
                           zFract="0.01709463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53322"
                           xFract="0.17345622"
                           y3="1.33813"
                           yFract="0.1513853"
                           z3="1.60328"
                           zFract="0.19376093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69366"
                           xFract="0.98353098"
                           y3="0.19936"
                           yFract="0.02255399"
                           z3="2.77454"
                           zFract="0.33531102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3379"
                           xFract="0.15135928"
                           y3="1.43519"
                           yFract="0.16236589"
                           z3="4.15168"
                           zFract="0.50174229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61167"
                           xFract="0.97425529"
                           y3="8.71679"
                           yFract="0.98614772"
                           z3="5.18638"
                           zFract="0.62678872"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48959"
                           xFract="0.16852027"
                           y3="1.25144"
                           yFract="0.14157789"
                           z3="6.79743"
                           zFract="0.82148868"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08561"
                           xFract="0.00968523"
                           y3="2.76152"
                           yFract="0.31241623"
                           z3="8.18241"
                           zFract="0.98886744"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51237"
                           xFract="0.17109741"
                           y3="4.26211"
                           yFract="0.48218095"
                           z3="1.24586"
                           zFract="0.15056571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06118"
                           xFract="0.00692141"
                           y3="2.93332"
                           yFract="0.3318523"
                           z3="2.64638"
                           zFract="0.31982252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49954"
                           xFract="0.16964593"
                           y3="4.49398"
                           yFract="0.50841286"
                           z3="4.13684"
                           zFract="0.49994884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10188"
                           xFract="0.01152589"
                           y3="3.12828"
                           yFract="0.35390851"
                           z3="5.73816"
                           zFract="0.6934729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4651"
                           xFract="0.16574967"
                           y3="4.57843"
                           yFract="0.51796686"
                           z3="6.81997"
                           zFract="0.8242127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13083"
                           xFract="0.01480106"
                           y3="5.86162"
                           yFract="0.66313668"
                           z3="0.08438"
                           zFract="0.01019756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.43175"
                           xFract="0.16197671"
                           y3="7.42316"
                           yFract="0.8397968"
                           z3="1.4943"
                           zFract="0.18059039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23922"
                           xFract="0.02706343"
                           y3="5.71978"
                           yFract="0.64709004"
                           z3="2.51266"
                           zFract="0.30366208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41893"
                           xFract="0.16052636"
                           y3="7.45227"
                           yFract="0.84309007"
                           z3="4.08339"
                           zFract="0.49348925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12016"
                           xFract="0.01359394"
                           y3="6.06116"
                           yFract="0.68571104"
                           z3="5.5458"
                           zFract="0.67022565"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.23295"
                           xFract="0.13948608"
                           y3="7.61284"
                           yFract="0.86125567"
                           z3="6.91587"
                           zFract="0.83580249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01118"
                           xFract="0.34066076"
                           y3="8.76417"
                           yFract="0.99150792"
                           z3="0.0321"
                           zFract="0.00387938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57366"
                           xFract="0.51742722"
                           y3="1.29996"
                           yFract="0.14706705"
                           z3="1.5756"
                           zFract="0.19041573"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97491"
                           xFract="0.33655746"
                           y3="0.10581"
                           yFract="0.01197049"
                           z3="2.94471"
                           zFract="0.35587655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45915"
                           xFract="0.50447247"
                           y3="1.63263"
                           yFract="0.18470267"
                           z3="4.3326"
                           zFract="0.52360699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00361"
                           xFract="0.33980435"
                           y3="8.67904"
                           yFract="0.98187699"
                           z3="5.5079"
                           zFract="0.66564532"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59771"
                           xFract="0.52014804"
                           y3="1.44594"
                           yFract="0.16358206"
                           z3="7.05619"
                           zFract="0.85276056"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92745"
                           xFract="0.33118822"
                           y3="2.78606"
                           yFract="0.31519249"
                           z3="8.26863"
                           zFract="0.99928737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30603"
                           xFract="0.48714971"
                           y3="4.20229"
                           yFract="0.47541339"
                           z3="1.0958"
                           zFract="0.13243054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19004"
                           xFract="0.36089555"
                           y3="3.0934"
                           yFract="0.34996247"
                           z3="2.77036"
                           zFract="0.33480586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14776"
                           xFract="0.46924431"
                           y3="4.6022"
                           yFract="0.520656"
                           z3="4.39624"
                           zFract="0.53129806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77575"
                           xFract="0.3140261"
                           y3="2.93939"
                           yFract="0.33253901"
                           z3="5.74513"
                           zFract="0.69431524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38963"
                           xFract="0.49660754"
                           y3="4.38622"
                           yFract="0.49622176"
                           z3="6.9684"
                           zFract="0.84215089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85381"
                           xFract="0.32285718"
                           y3="5.99839"
                           yFract="0.67860975"
                           z3="8.14922"
                           zFract="0.98485633"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43284"
                           xFract="0.50149597"
                           y3="7.43071"
                           yFract="0.84065095"
                           z3="1.4269"
                           zFract="0.17244491"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98112"
                           xFract="0.33726001"
                           y3="5.91818"
                           yFract="0.66953543"
                           z3="2.53566"
                           zFract="0.3064417"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33848"
                           xFract="0.49082084"
                           y3="7.2239"
                           yFract="0.81725412"
                           z3="4.05885"
                           zFract="0.49052353"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94042"
                           xFract="0.33265554"
                           y3="6.08723"
                           yFract="0.68866039"
                           z3="5.71215"
                           zFract="0.69032952"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50018"
                           xFract="0.50911428"
                           y3="7.36441"
                           yFract="0.8331503"
                           z3="6.80543"
                           zFract="0.8224555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92971"
                           xFract="0.67083984"
                           y3="8.63536"
                           yFract="0.97693539"
                           z3="8.22251"
                           zFract="0.99371364"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08788"
                           xFract="0.80186591"
                           y3="1.57625"
                           yFract="0.17832429"
                           z3="1.47034"
                           zFract="0.17769476"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02231"
                           xFract="0.68131586"
                           y3="8.8385"
                           yFract="0.99991702"
                           z3="2.85878"
                           zFract="0.34549167"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27716"
                           xFract="0.82327953"
                           y3="1.87327"
                           yFract="0.21192675"
                           z3="4.2904"
                           zFract="0.518507"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93895"
                           xFract="0.67188518"
                           y3="8.46676"
                           yFract="0.95786133"
                           z3="5.27474"
                           zFract="0.63746728"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15143"
                           xFract="0.80905545"
                           y3="1.4110"
                           yFract="0.15962923"
                           z3="6.71851"
                           zFract="0.81195097"/>
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                           id="a43"
                           x3="6.01129"
                           xFract="0.68006915"
                           y3="2.97769"
                           yFract="0.33687197"
                           z3="8.24232"
                           zFract="0.99610773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47583"
                           xFract="0.84575546"
                           y3="4.33384"
                           yFract="0.49029591"
                           z3="1.23268"
                           zFract="0.14897287"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7783"
                           xFract="0.65371053"
                           y3="3.06757"
                           yFract="0.34704027"
                           z3="2.77299"
                           zFract="0.3351237"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6689"
                           xFract="0.86759785"
                           y3="4.39417"
                           yFract="0.49712116"
                           z3="4.08162"
                           zFract="0.49327534"/>
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                           id="a47"
                           x3="5.88699"
                           xFract="0.66600684"
                           y3="3.21393"
                           yFract="0.36359827"
                           z3="5.70339"
                           zFract="0.68927085"/>
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                           id="a48"
                           x3="7.39651"
                           xFract="0.83678183"
                           y3="4.61061"
                           yFract="0.52160744"
                           z3="6.90754"
                           zFract="0.83479579"/>
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                           id="a49"
                           x3="5.79616"
                           xFract="0.65573107"
                           y3="5.89635"
                           yFract="0.66706576"
                           z3="0.00463"
                           zFract="0.00055955"/>
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                           id="a50"
                           x3="7.44936"
                           xFract="0.84276086"
                           y3="7.28328"
                           yFract="0.8239719"
                           z3="1.44558"
                           zFract="0.17470244"/>
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                           id="a51"
                           x3="5.68139"
                           xFract="0.64274691"
                           y3="5.34222"
                           yFract="0.60437593"
                           z3="2.67468"
                           zFract="0.32324266"/>
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                           id="a52"
                           x3="7.39466"
                           xFract="0.83657254"
                           y3="7.15979"
                           yFract="0.81000123"
                           z3="3.89349"
                           zFract="0.4705393"/>
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                           id="a53"
                           x3="5.94481"
                           xFract="0.67254813"
                           y3="5.85149"
                           yFract="0.66199066"
                           z3="5.30214"
                           zFract="0.64077865"/>
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                           id="a54"
                           x3="7.42126"
                           xFract="0.83958185"
                           y3="7.46354"
                           yFract="0.84436507"
                           z3="7.01046"
                           zFract="0.84723396"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s21;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s32s34;s3;s5s34s36s39;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s39s49;s26s28s44s45s46;s5s39s41s50;s28s34s36s41s46s47s48s51s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.673">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72466"
                           xFract="0.98703807"
                           y3="0.32744"
                           yFract="0.03704394"
                           z3="0.13745"
                           zFract="0.01661122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52618"
                           xFract="0.17265977"
                           y3="1.3428"
                           yFract="0.15191362"
                           z3="1.61286"
                           zFract="0.1949187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69049"
                           xFract="0.98317235"
                           y3="0.19878"
                           yFract="0.02248838"
                           z3="2.78941"
                           zFract="0.3371081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34436"
                           xFract="0.15209011"
                           y3="1.4202"
                           yFract="0.16067004"
                           z3="4.14829"
                           zFract="0.5013326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60307"
                           xFract="0.97328236"
                           y3="8.72126"
                           yFract="0.98665342"
                           z3="5.16877"
                           zFract="0.6246605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48992"
                           xFract="0.1685576"
                           y3="1.25835"
                           yFract="0.14235963"
                           z3="6.79624"
                           zFract="0.82134487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10121"
                           xFract="0.01145009"
                           y3="2.75731"
                           yFract="0.31193994"
                           z3="8.17692"
                           zFract="0.98820396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50911"
                           xFract="0.1707286"
                           y3="4.2476"
                           yFract="0.4805394"
                           z3="1.2380"
                           zFract="0.14961581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06564"
                           xFract="0.00742598"
                           y3="2.94178"
                           yFract="0.3328094"
                           z3="2.63112"
                           zFract="0.31797831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49262"
                           xFract="0.16886306"
                           y3="4.47958"
                           yFract="0.50678376"
                           z3="4.13816"
                           zFract="0.50010836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10778"
                           xFract="0.01219336"
                           y3="3.12259"
                           yFract="0.35326479"
                           z3="5.73418"
                           zFract="0.6929919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48212"
                           xFract="0.16767517"
                           y3="4.58573"
                           yFract="0.51879272"
                           z3="6.80653"
                           zFract="0.82258844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14334"
                           xFract="0.01621634"
                           y3="5.86264"
                           yFract="0.66325208"
                           z3="0.07809"
                           zFract="0.0094374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.42317"
                           xFract="0.16100604"
                           y3="7.42847"
                           yFract="0.84039753"
                           z3="1.4981"
                           zFract="0.18104963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23468"
                           xFract="0.02654981"
                           y3="5.7124"
                           yFract="0.64625513"
                           z3="2.51885"
                           zFract="0.30441016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42452"
                           xFract="0.16115877"
                           y3="7.45983"
                           yFract="0.84394535"
                           z3="4.07768"
                           zFract="0.49279918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11458"
                           xFract="0.01296266"
                           y3="6.06249"
                           yFract="0.68586151"
                           z3="5.55758"
                           zFract="0.67164929"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21902"
                           xFract="0.13791015"
                           y3="7.61519"
                           yFract="0.86152153"
                           z3="6.92292"
                           zFract="0.8366545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9988"
                           xFract="0.33926019"
                           y3="8.74568"
                           yFract="0.98941611"
                           z3="0.03977"
                           zFract="0.00480632"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58105"
                           xFract="0.51826326"
                           y3="1.32184"
                           yFract="0.14954238"
                           z3="1.5816"
                           zFract="0.19114084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98187"
                           xFract="0.33734486"
                           y3="0.08938"
                           yFract="0.01011174"
                           z3="2.94019"
                           zFract="0.35533029"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46393"
                           xFract="0.50501325"
                           y3="1.63332"
                           yFract="0.18478073"
                           z3="4.31137"
                           zFract="0.52104128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00499"
                           xFract="0.33996047"
                           y3="8.68582"
                           yFract="0.98264403"
                           z3="5.5277"
                           zFract="0.66803821"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59078"
                           xFract="0.51936404"
                           y3="1.45351"
                           yFract="0.16443847"
                           z3="7.05427"
                           zFract="0.85252852"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.92199"
                           xFract="0.33057052"
                           y3="2.7752"
                           yFract="0.31396387"
                           z3="8.26993"
                           zFract="0.99944448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29825"
                           xFract="0.48626954"
                           y3="4.19241"
                           yFract="0.47429565"
                           z3="1.10267"
                           zFract="0.13326079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18007"
                           xFract="0.35976762"
                           y3="3.08482"
                           yFract="0.3489918"
                           z3="2.76372"
                           zFract="0.33400339"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14146"
                           xFract="0.46853158"
                           y3="4.61536"
                           yFract="0.52214482"
                           z3="4.39939"
                           zFract="0.53167875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76631"
                           xFract="0.31295813"
                           y3="2.94038"
                           yFract="0.33265102"
                           z3="5.73414"
                           zFract="0.69298707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39171"
                           xFract="0.49684285"
                           y3="4.39962"
                           yFract="0.49773773"
                           z3="6.97832"
                           zFract="0.84334975"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86092"
                           xFract="0.32366155"
                           y3="6.00778"
                           yFract="0.67967206"
                           z3="8.15272"
                           zFract="0.98527932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4348"
                           xFract="0.50171771"
                           y3="7.41691"
                           yFract="0.83908972"
                           z3="1.43361"
                           zFract="0.17325583"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97047"
                           xFract="0.33605516"
                           y3="5.8998"
                           yFract="0.66745606"
                           z3="2.54195"
                           zFract="0.30720186"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33753"
                           xFract="0.49071336"
                           y3="7.23032"
                           yFract="0.81798043"
                           z3="4.06701"
                           zFract="0.49150968"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93072"
                           xFract="0.33155816"
                           y3="6.09483"
                           yFract="0.68952019"
                           z3="5.70646"
                           zFract="0.68964186"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48552"
                           xFract="0.50745577"
                           y3="7.37751"
                           yFract="0.83463232"
                           z3="6.8014"
                           zFract="0.82196847"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93338"
                           xFract="0.67125504"
                           y3="8.64594"
                           yFract="0.97813232"
                           z3="8.23566"
                           zFract="0.99530285"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08909"
                           xFract="0.8020028"
                           y3="1.57324"
                           yFract="0.17798376"
                           z3="1.44617"
                           zFract="0.17477374"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.68213946"
                           y3="0.01232"
                           yFract="0.00139379"
                           z3="2.85404"
                           zFract="0.34491882"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26866"
                           xFract="0.82231791"
                           y3="1.8671"
                           yFract="0.21122872"
                           z3="4.28999"
                           zFract="0.51845745"/>
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                           id="a41"
                           x3="5.95692"
                           xFract="0.67391816"
                           y3="8.45409"
                           yFract="0.95642795"
                           z3="5.27243"
                           zFract="0.63718811"/>
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                           id="a42"
                           x3="7.15093"
                           xFract="0.80899888"
                           y3="1.40643"
                           yFract="0.15911221"
                           z3="6.73333"
                           zFract="0.81374201"/>
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                           id="a43"
                           x3="5.99942"
                           xFract="0.67872627"
                           y3="2.98051"
                           yFract="0.337191"
                           z3="8.23591"
                           zFract="0.99533306"/>
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                           id="a44"
                           x3="7.4845"
                           xFract="0.84673631"
                           y3="4.33261"
                           yFract="0.49015675"
                           z3="1.22527"
                           zFract="0.14807735"/>
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                           id="a45"
                           x3="5.77053"
                           xFract="0.65283149"
                           y3="3.06318"
                           yFract="0.34654362"
                           z3="2.76852"
                           zFract="0.33458349"/>
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                           id="a46"
                           x3="7.66526"
                           xFract="0.86718605"
                           y3="4.39266"
                           yFract="0.49695033"
                           z3="4.09319"
                           zFract="0.49467361"/>
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                           xFract="0.66628967"
                           y3="3.20084"
                           yFract="0.36211737"
                           z3="5.69542"
                           zFract="0.68830765"/>
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                           id="a48"
                           x3="7.39712"
                           xFract="0.83685084"
                           y3="4.62689"
                           yFract="0.52344923"
                           z3="6.91403"
                           zFract="0.83558012"/>
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                           x3="5.79483"
                           xFract="0.6555806"
                           y3="5.89767"
                           yFract="0.66721509"
                           z3="0.00573"
                           zFract="0.00069249"/>
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                           id="a50"
                           x3="7.46846"
                           xFract="0.84492168"
                           y3="7.29922"
                           yFract="0.82577522"
                           z3="1.44175"
                           zFract="0.17423957"/>
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                           id="a51"
                           x3="5.69406"
                           xFract="0.64418029"
                           y3="5.33405"
                           yFract="0.60345165"
                           z3="2.68439"
                           zFract="0.32441614"/>
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                           id="a52"
                           x3="7.39573"
                           xFract="0.83669359"
                           y3="7.1612"
                           yFract="0.81016075"
                           z3="3.88362"
                           zFract="0.46934648"/>
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                           id="a53"
                           x3="5.95819"
                           xFract="0.67406184"
                           y3="5.86256"
                           yFract="0.66324303"
                           z3="5.31177"
                           zFract="0.64194246"/>
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                           id="a54"
                           x3="7.41663"
                           xFract="0.83905805"
                           y3="7.45948"
                           yFract="0.84390575"
                           z3="7.02093"
                           zFract="0.84849929"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.674">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="8.73081"
                           xFract="0.98773383"
                           y3="0.32045"
                           yFract="0.03625314"
                           z3="0.13338"
                           zFract="0.01611935"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52007"
                           xFract="0.17196853"
                           y3="1.3484"
                           yFract="0.15254716"
                           z3="1.62101"
                           zFract="0.19590365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68634"
                           xFract="0.98270286"
                           y3="0.19755"
                           yFract="0.02234922"
                           z3="2.80371"
                           zFract="0.3388363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35176"
                           xFract="0.15292729"
                           y3="1.40632"
                           yFract="0.15909977"
                           z3="4.14585"
                           zFract="0.50103772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59407"
                           xFract="0.97226417"
                           y3="8.72664"
                           yFract="0.98726207"
                           z3="5.15314"
                           zFract="0.62277157"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48975"
                           xFract="0.16853837"
                           y3="1.2651"
                           yFract="0.14312327"
                           z3="6.79514"
                           zFract="0.82121193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11637"
                           xFract="0.01316517"
                           y3="2.75344"
                           yFract="0.31150212"
                           z3="8.17162"
                           zFract="0.98756344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50696"
                           xFract="0.17048537"
                           y3="4.23306"
                           yFract="0.47889447"
                           z3="1.22999"
                           zFract="0.14864778"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06984"
                           xFract="0.00790114"
                           y3="2.94983"
                           yFract="0.33372011"
                           z3="2.61635"
                           zFract="0.31619331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4863"
                           xFract="0.16814806"
                           y3="4.46493"
                           yFract="0.50512638"
                           z3="4.13967"
                           zFract="0.50029085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1130"
                           xFract="0.01278391"
                           y3="3.11533"
                           yFract="0.35244346"
                           z3="5.72916"
                           zFract="0.69238522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49947"
                           xFract="0.16963801"
                           y3="4.59266"
                           yFract="0.51957673"
                           z3="6.79461"
                           zFract="0.82114788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15546"
                           xFract="0.0175875"
                           y3="5.86442"
                           yFract="0.66345345"
                           z3="0.07104"
                           zFract="0.00858539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.4148"
                           xFract="0.16005913"
                           y3="7.43527"
                           yFract="0.84116683"
                           z3="1.50111"
                           zFract="0.1814134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22908"
                           xFract="0.02591627"
                           y3="5.70543"
                           yFract="0.6454666"
                           z3="2.52651"
                           zFract="0.30533589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43062"
                           xFract="0.16184888"
                           y3="7.46655"
                           yFract="0.8447056"
                           z3="4.07138"
                           zFract="0.49203781"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10791"
                           xFract="0.01220807"
                           y3="6.06334"
                           yFract="0.68595767"
                           z3="5.5687"
                           zFract="0.67299318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2056"
                           xFract="0.13639192"
                           y3="7.61769"
                           yFract="0.86180436"
                           z3="6.93056"
                           zFract="0.83757782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98628"
                           xFract="0.33784377"
                           y3="8.72778"
                           yFract="0.98739104"
                           z3="0.0473"
                           zFract="0.00571634"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58741"
                           xFract="0.51898278"
                           y3="1.34423"
                           yFract="0.1520754"
                           z3="1.58615"
                           zFract="0.19169072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9896"
                           xFract="0.33821937"
                           y3="0.07244"
                           yFract="0.00819528"
                           z3="2.93556"
                           zFract="0.35477075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46888"
                           xFract="0.50557325"
                           y3="1.63342"
                           yFract="0.18479204"
                           z3="4.29053"
                           zFract="0.51852271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00636"
                           xFract="0.34011546"
                           y3="8.69381"
                           yFract="0.98354795"
                           z3="5.54724"
                           zFract="0.67039968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58313"
                           xFract="0.51849858"
                           y3="1.46055"
                           yFract="0.16523492"
                           z3="7.05113"
                           zFract="0.85214904"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91564"
                           xFract="0.32985213"
                           y3="2.7630"
                           yFract="0.31258366"
                           z3="8.27057"
                           zFract="0.99952182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2909"
                           xFract="0.48543802"
                           y3="4.18436"
                           yFract="0.47338494"
                           z3="1.10989"
                           zFract="0.13413335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16863"
                           xFract="0.35847339"
                           y3="3.07517"
                           yFract="0.34790008"
                           z3="2.75785"
                           zFract="0.33329399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13531"
                           xFract="0.46783581"
                           y3="4.62727"
                           yFract="0.52349222"
                           z3="4.4021"
                           zFract="0.53200626"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.31200556"
                           y3="2.94089"
                           yFract="0.33270871"
                           z3="5.72203"
                           zFract="0.69152354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3929"
                           xFract="0.49697748"
                           y3="4.41368"
                           yFract="0.49932836"
                           z3="6.98776"
                           zFract="0.8444906"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.3244942"
                           y3="6.01766"
                           yFract="0.6807898"
                           z3="8.15742"
                           zFract="0.98584733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43722"
                           xFract="0.50199149"
                           y3="7.40299"
                           yFract="0.83751493"
                           z3="1.44066"
                           zFract="0.17410784"/>
                     <atom elementType="Cu"
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                           xFract="0.33480618"
                           y3="5.88046"
                           yFract="0.66526809"
                           z3="2.54864"
                           zFract="0.30801037"/>
                     <atom elementType="Cu"
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                           xFract="0.49063756"
                           y3="7.23644"
                           yFract="0.8186728"
                           z3="4.07436"
                           zFract="0.49239795"/>
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                           xFract="0.33029787"
                           y3="6.10255"
                           yFract="0.69039357"
                           z3="5.69995"
                           zFract="0.68885511"/>
                     <atom elementType="Cu"
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                           xFract="0.5058821"
                           y3="7.3904"
                           yFract="0.8360906"
                           z3="6.79836"
                           zFract="0.82160107"/>
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                           xFract="0.67162498"
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                           yFract="0.9794571"
                           z3="8.25015"
                           zFract="0.99705401"/>
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                           xFract="0.80229355"
                           y3="1.57014"
                           yFract="0.17763305"
                           z3="1.4218"
                           zFract="0.17182856"/>
                     <atom elementType="Cu"
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                           xFract="0.68292912"
                           y3="0.02484"
                           yFract="0.0028102"
                           z3="2.84983"
                           zFract="0.34441003"/>
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                           xFract="0.82140606"
                           y3="1.85986"
                           yFract="0.21040965"
                           z3="4.28887"
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                           y3="8.44328"
                           yFract="0.955205"
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                           y3="1.40143"
                           yFract="0.15854655"
                           z3="6.7483"
                           zFract="0.81555118"/>
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                           yFract="0.33754171"
                           z3="8.22906"
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                           xFract="0.84768097"
                           y3="4.33172"
                           yFract="0.49005607"
                           z3="1.21834"
                           zFract="0.14723984"/>
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                           xFract="0.65197056"
                           y3="3.05845"
                           yFract="0.34600851"
                           z3="2.76472"
                           zFract="0.33412425"/>
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                           xFract="0.8666713"
                           y3="4.39173"
                           yFract="0.49684512"
                           z3="4.10492"
                           zFract="0.49609122"/>
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                           xFract="0.66656345"
                           y3="3.18773"
                           yFract="0.36063421"
                           z3="5.6863"
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                           z3="6.92074"
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                           xFract="0.65548557"
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                           y3="7.31497"
                           yFract="0.82755705"
                           z3="1.43742"
                           zFract="0.17371628"/>
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                           y3="5.32873"
                           yFract="0.60284978"
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                           y3="7.16115"
                           yFract="0.81015509"
                           z3="3.87318"
                           zFract="0.46808478"/>
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                           y3="5.87351"
                           yFract="0.66448182"
                           z3="5.32235"
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                           xFract="0.83864851"
                           y3="7.45418"
                           yFract="0.84330615"
                           z3="7.03069"
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                     <atomArray count="54" elementType="Cu"/>
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               <molecule id="calculation.position.675">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.73674"
                           xFract="0.98840471"
                           y3="0.31234"
                           yFract="0.03533564"
                           z3="0.1293"
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                           xFract="0.17138816"
                           y3="1.35475"
                           yFract="0.15326555"
                           z3="1.62772"
                           zFract="0.19671458"/>
                     <atom elementType="Cu"
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                           xFract="0.98212362"
                           y3="0.19579"
                           yFract="0.02215011"
                           z3="2.81714"
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                     <atom elementType="Cu"
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                           y3="1.39368"
                           yFract="0.15766978"
                           z3="4.14437"
                           zFract="0.50085886"/>
                     <atom elementType="Cu"
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                           xFract="0.97120865"
                           y3="8.73282"
                           yFract="0.98796123"
                           z3="5.13977"
                           zFract="0.62115577"/>
                     <atom elementType="Cu"
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                           x3="1.48909"
                           xFract="0.1684637"
                           y3="1.27157"
                           yFract="0.14385523"
                           z3="6.79412"
                           zFract="0.82108866"/>
                     <atom elementType="Cu"
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                           x3="0.13096"
                           xFract="0.01481576"
                           y3="2.74993"
                           yFract="0.31110503"
                           z3="8.16649"
                           zFract="0.98694346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50595"
                           xFract="0.17037111"
                           y3="4.21875"
                           yFract="0.47727555"
                           z3="1.22184"
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                     <atom elementType="Cu"
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                           x3="0.07361"
                           xFract="0.00832765"
                           y3="2.95739"
                           yFract="0.33457539"
                           z3="2.60232"
                           zFract="0.31449775"/>
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                           x3="1.48059"
                           xFract="0.16750208"
                           y3="4.45012"
                           yFract="0.50345089"
                           z3="4.14137"
                           zFract="0.5004963"/>
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                           x3="0.11749"
                           xFract="0.01329188"
                           y3="3.10659"
                           yFract="0.35145468"
                           z3="5.72325"
                           zFract="0.69167098"/>
                     <atom elementType="Cu"
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                           xFract="0.17162122"
                           y3="4.59913"
                           yFract="0.52030869"
                           z3="6.78429"
                           zFract="0.81990067"/>
                     <atom elementType="Cu"
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                           x3="0.1672"
                           xFract="0.01891567"
                           y3="5.86691"
                           yFract="0.66373515"
                           z3="0.06337"
                           zFract="0.00765844"/>
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                           xFract="0.15913484"
                           y3="7.44339"
                           yFract="0.84208546"
                           z3="1.50341"
                           zFract="0.18169136"/>
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                           xFract="0.02517526"
                           y3="5.69887"
                           yFract="0.64472445"
                           z3="2.53549"
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                           yFract="0.84536289"
                           z3="4.06465"
                           zFract="0.49122447"/>
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                           z3="6.93869"
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                           y3="8.71063"
                           yFract="0.98545083"
                           z3="0.0547"
                           zFract="0.00661065"/>
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                           yFract="0.15463897"
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                     <atom elementType="Cu"
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                           y3="0.05516"
                           yFract="0.00624036"
                           z3="2.93072"
                           zFract="0.35418582"/>
                     <atom elementType="Cu"
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                           y3="1.63287"
                           yFract="0.18472982"
                           z3="4.27022"
                           zFract="0.51606819"/>
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                           xFract="0.34025801"
                           y3="8.70304"
                           yFract="0.98459216"
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                           y3="1.46694"
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                           z3="7.04679"
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                           y3="2.74953"
                           yFract="0.31105978"
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                           zFract="0.99951457"/>
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                           y3="4.17823"
                           yFract="0.47269144"
                           z3="1.11743"
                           zFract="0.13504458"/>
                     <atom elementType="Cu"
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                           xFract="0.35701286"
                           y3="3.06456"
                           yFract="0.34669974"
                           z3="2.75289"
                           zFract="0.33269456"/>
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                           xFract="0.46716607"
                           y3="4.63784"
                           yFract="0.52468803"
                           z3="4.40437"
                           zFract="0.5322806"/>
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                           xFract="0.31118535"
                           y3="2.94088"
                           yFract="0.33270758"
                           z3="5.70887"
                           zFract="0.68993312"/>
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                           xFract="0.49701255"
                           y3="4.42821"
                           yFract="0.50097217"
                           z3="6.99651"
                           zFract="0.84554806"/>
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                           xFract="0.32534721"
                           y3="6.02799"
                           yFract="0.68195845"
                           z3="8.16331"
                           zFract="0.98655915"/>
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                           y3="7.38902"
                           yFract="0.83593447"
                           z3="1.44808"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s21;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s36;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40s45;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s49;s26s28s44s45s46;s5s41s50;s28s34s36s41s46s48s52;s5s37s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.676">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7425"
                           xFract="0.98905635"
                           y3="0.30322"
                           yFract="0.03430388"
                           z3="0.12525"
                           zFract="0.01513682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51083"
                           xFract="0.17092319"
                           y3="1.36165"
                           yFract="0.15404616"
                           z3="1.63302"
                           zFract="0.1973551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67517"
                           xFract="0.98143917"
                           y3="0.19362"
                           yFract="0.02190461"
                           z3="2.82945"
                           zFract="0.34194705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36942"
                           xFract="0.1549252"
                           y3="1.38233"
                           yFract="0.15638573"
                           z3="4.14384"
                           zFract="0.50079481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57515"
                           xFract="0.97012371"
                           y3="8.73968"
                           yFract="0.98873732"
                           z3="5.12892"
                           zFract="0.61984452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48795"
                           xFract="0.16833473"
                           y3="1.27766"
                           yFract="0.14454421"
                           z3="6.79318"
                           zFract="0.82097506"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14487"
                           xFract="0.01638943"
                           y3="2.7468"
                           yFract="0.31075093"
                           z3="8.16152"
                           zFract="0.98634282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50606"
                           xFract="0.17038355"
                           y3="4.20493"
                           yFract="0.47571206"
                           z3="1.21359"
                           zFract="0.14666579"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07679"
                           xFract="0.0086874"
                           y3="2.96439"
                           yFract="0.33536731"
                           z3="2.58928"
                           zFract="0.31292183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47544"
                           xFract="0.16691945"
                           y3="4.43528"
                           yFract="0.50177201"
                           z3="4.14322"
                           zFract="0.50071988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1212"
                           xFract="0.0137116"
                           y3="3.09649"
                           yFract="0.35031205"
                           z3="5.71657"
                           zFract="0.69086369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53454"
                           xFract="0.17360555"
                           y3="4.6050"
                           yFract="0.52097277"
                           z3="6.77564"
                           zFract="0.8188553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17854"
                           xFract="0.02019858"
                           y3="5.87002"
                           yFract="0.66408699"
                           z3="0.05523"
                           zFract="0.0066747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39865"
                           xFract="0.15823205"
                           y3="7.45266"
                           yFract="0.84313419"
                           z3="1.5051"
                           zFract="0.1818956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21517"
                           xFract="0.02434261"
                           y3="5.69274"
                           yFract="0.64403096"
                           z3="2.5456"
                           zFract="0.30764297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44393"
                           xFract="0.16335466"
                           y3="7.47721"
                           yFract="0.84591158"
                           z3="4.05766"
                           zFract="0.49037971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09165"
                           xFract="0.01036855"
                           y3="6.06382"
                           yFract="0.68601197"
                           z3="5.58831"
                           zFract="0.6753631"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18059"
                           xFract="0.13356249"
                           y3="7.62332"
                           yFract="0.8624413"
                           z3="6.94715"
                           zFract="0.83958277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96124"
                           xFract="0.33501095"
                           y3="8.69437"
                           yFract="0.98361131"
                           z3="0.06199"
                           zFract="0.00749167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59647"
                           xFract="0.52000776"
                           y3="1.38955"
                           yFract="0.15720254"
                           z3="1.59054"
                           zFract="0.19222127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00729"
                           xFract="0.34022068"
                           y3="0.03776"
                           yFract="0.00427186"
                           z3="2.92557"
                           zFract="0.35356343"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47894"
                           xFract="0.50671136"
                           y3="1.6316"
                           yFract="0.18458614"
                           z3="4.2506"
                           zFract="0.51369706"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00869"
                           xFract="0.34037906"
                           y3="8.7135"
                           yFract="0.98577552"
                           z3="5.5846"
                           zFract="0.67491474"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56585"
                           xFract="0.51654366"
                           y3="1.47258"
                           yFract="0.16659589"
                           z3="7.04126"
                           zFract="0.85095623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90064"
                           xFract="0.32815515"
                           y3="2.73492"
                           yFract="0.30940692"
                           z3="8.26974"
                           zFract="0.99942152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27763"
                           xFract="0.48393676"
                           y3="4.17408"
                           yFract="0.47222194"
                           z3="1.12522"
                           zFract="0.13598603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14139"
                           xFract="0.35539168"
                           y3="3.05307"
                           yFract="0.34539986"
                           z3="2.74895"
                           zFract="0.3322184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12383"
                           xFract="0.46653706"
                           y3="4.64702"
                           yFract="0.52572658"
                           z3="4.40622"
                           zFract="0.53250417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7447"
                           xFract="0.31051335"
                           y3="2.94031"
                           yFract="0.3326431"
                           z3="5.69472"
                           zFract="0.68822305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39267"
                           xFract="0.49695146"
                           y3="4.44305"
                           yFract="0.50265105"
                           z3="7.00437"
                           zFract="0.84649797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88345"
                           xFract="0.32621041"
                           y3="6.03868"
                           yFract="0.68316783"
                           z3="8.17034"
                           zFract="0.98740874"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44339"
                           xFract="0.50268951"
                           y3="7.37502"
                           yFract="0.83435063"
                           z3="1.45585"
                           zFract="0.1759436"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93637"
                           xFract="0.33219736"
                           y3="5.83969"
                           yFract="0.6606557"
                           z3="2.56295"
                           zFract="0.30973977"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33647"
                           xFract="0.49059344"
                           y3="7.24757"
                           yFract="0.81993195"
                           z3="4.08655"
                           zFract="0.49387115"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89335"
                           xFract="0.32733042"
                           y3="6.11869"
                           yFract="0.69221952"
                           z3="5.68466"
                           zFract="0.68700727"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4471"
                           xFract="0.50310923"
                           y3="7.41524"
                           yFract="0.83890079"
                           z3="6.7957"
                           zFract="0.8212796"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9415"
                           xFract="0.67217367"
                           y3="8.68377"
                           yFract="0.98241211"
                           z3="0.00805"
                           zFract="0.00097287"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10099"
                           xFract="0.80334907"
                           y3="1.56412"
                           yFract="0.17695199"
                           z3="1.37301"
                           zFract="0.16593215"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04936"
                           xFract="0.68437608"
                           y3="0.04799"
                           yFract="0.0054292"
                           z3="2.84301"
                           zFract="0.34358582"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24605"
                           xFract="0.81975999"
                           y3="1.84246"
                           yFract="0.20844115"
                           z3="4.28451"
                           zFract="0.51779518"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01194"
                           xFract="0.68014268"
                           y3="8.42752"
                           yFract="0.95342204"
                           z3="5.27035"
                           zFract="0.63693673"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15448"
                           xFract="0.8094005"
                           y3="1.39035"
                           yFract="0.15729305"
                           z3="6.77822"
                           zFract="0.8191671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96273"
                           xFract="0.67457546"
                           y3="2.99093"
                           yFract="0.33836984"
                           z3="8.21423"
                           zFract="0.99271298"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50825"
                           xFract="0.8494232"
                           y3="4.33085"
                           yFract="0.48995764"
                           z3="1.20571"
                           zFract="0.14571347"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74904"
                           xFract="0.65040029"
                           y3="3.04842"
                           yFract="0.34487379"
                           z3="2.75917"
                           zFract="0.33345351"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64906"
                           xFract="0.86535331"
                           y3="4.39126"
                           yFract="0.49679194"
                           z3="4.12862"
                           zFract="0.49895543"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89603"
                           xFract="0.66702956"
                           y3="3.16242"
                           yFract="0.35777084"
                           z3="5.66553"
                           zFract="0.68469536"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40135"
                           xFract="0.83732939"
                           y3="4.67456"
                           yFract="0.52884223"
                           z3="6.93446"
                           zFract="0.83804914"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.7937"
                           xFract="0.65545276"
                           y3="5.90332"
                           yFract="0.66785429"
                           z3="0.0123"
                           zFract="0.00148649"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52297"
                           xFract="0.8510885"
                           y3="7.3455"
                           yFract="0.83101097"
                           z3="1.42719"
                           zFract="0.17247996"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.73543"
                           xFract="0.64886056"
                           y3="5.32655"
                           yFract="0.60260316"
                           z3="2.71351"
                           zFract="0.32793537"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40155"
                           xFract="0.83735202"
                           y3="7.15639"
                           yFract="0.80961658"
                           z3="3.85058"
                           zFract="0.46535351"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99947"
                           xFract="0.67873193"
                           y3="5.89475"
                           yFract="0.66688475"
                           z3="5.34606"
                           zFract="0.6460865"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40864"
                           xFract="0.83815412"
                           y3="7.44026"
                           yFract="0.84173136"
                           z3="7.04809"
                           zFract="0.85178165"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s20s21;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s10s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37s49;s26s28s44s45s46;s5s41s50;s28s34s36s41s46s48s52;s5s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.677">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74812"
                           xFract="0.98969215"
                           y3="0.29322"
                           yFract="0.03317256"
                           z3="0.12128"
                           zFract="0.01465703"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50776"
                           xFract="0.17057588"
                           y3="1.36892"
                           yFract="0.15486863"
                           z3="1.63693"
                           zFract="0.19782763"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66829"
                           xFract="0.98066082"
                           y3="0.19117"
                           yFract="0.02162744"
                           z3="2.84037"
                           zFract="0.34326676"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37968"
                           xFract="0.15608593"
                           y3="1.37229"
                           yFract="0.15524989"
                           z3="4.1442"
                           zFract="0.50083832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56541"
                           xFract="0.9690218"
                           y3="8.7471"
                           yFract="0.98957675"
                           z3="5.12078"
                           zFract="0.61886078"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48634"
                           xFract="0.16815259"
                           y3="1.28329"
                           yFract="0.14518114"
                           z3="6.79231"
                           zFract="0.82086991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15797"
                           xFract="0.01787146"
                           y3="2.74406"
                           yFract="0.31044094"
                           z3="8.15668"
                           zFract="0.98575789"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50729"
                           xFract="0.1705227"
                           y3="4.19187"
                           yFract="0.47423456"
                           z3="1.20528"
                           zFract="0.1456615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07925"
                           xFract="0.00896571"
                           y3="2.97077"
                           yFract="0.3360891"
                           z3="2.57742"
                           zFract="0.31148851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47085"
                           xFract="0.16640017"
                           y3="4.42051"
                           yFract="0.50010106"
                           z3="4.1452"
                           zFract="0.50095917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12411"
                           xFract="0.01404081"
                           y3="3.08514"
                           yFract="0.349028"
                           z3="5.70923"
                           zFract="0.68997663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55192"
                           xFract="0.17557178"
                           y3="4.61017"
                           yFract="0.52155767"
                           z3="6.76871"
                           zFract="0.81801779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18949"
                           xFract="0.02143738"
                           y3="5.87364"
                           yFract="0.66449653"
                           z3="0.04681"
                           zFract="0.00565712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.39084"
                           xFract="0.15734849"
                           y3="7.46287"
                           yFract="0.84428927"
                           z3="1.50628"
                           zFract="0.18203821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20714"
                           xFract="0.02343416"
                           y3="5.68705"
                           yFract="0.64338723"
                           z3="2.55663"
                           zFract="0.30897598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45091"
                           xFract="0.16414432"
                           y3="7.48109"
                           yFract="0.84635053"
                           z3="4.05054"
                           zFract="0.48951924"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08227"
                           xFract="0.00930737"
                           y3="6.06354"
                           yFract="0.68598029"
                           z3="5.59653"
                           zFract="0.67635651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.16918"
                           xFract="0.13227165"
                           y3="7.6265"
                           yFract="0.86280106"
                           z3="6.95579"
                           zFract="0.84062693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94893"
                           xFract="0.33361829"
                           y3="8.67913"
                           yFract="0.98188717"
                           z3="0.06918"
                           zFract="0.0083606"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59897"
                           xFract="0.52029059"
                           y3="1.41194"
                           yFract="0.15973557"
                           z3="1.59022"
                           zFract="0.19218259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01714"
                           xFract="0.34133503"
                           y3="0.02046"
                           yFract="0.00231468"
                           z3="2.92002"
                           zFract="0.35289269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4839"
                           xFract="0.50727249"
                           y3="1.62955"
                           yFract="0.18435422"
                           z3="4.2318"
                           zFract="0.51142502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00946"
                           xFract="0.34046617"
                           y3="8.72517"
                           yFract="0.98709577"
                           z3="5.6020"
                           zFract="0.67701758"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55631"
                           xFract="0.51546438"
                           y3="1.47739"
                           yFract="0.16714006"
                           z3="7.03458"
                           zFract="0.85014893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.89226"
                           xFract="0.3272071"
                           y3="2.71929"
                           yFract="0.30763867"
                           z3="8.26825"
                           zFract="0.99924145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27173"
                           xFract="0.48326928"
                           y3="4.17191"
                           yFract="0.47197644"
                           z3="1.1332"
                           zFract="0.13695043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12568"
                           xFract="0.35361437"
                           y3="3.04079"
                           yFract="0.3440106"
                           z3="2.74613"
                           zFract="0.33187759"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11872"
                           xFract="0.46595895"
                           y3="4.65478"
                           yFract="0.52660448"
                           z3="4.40767"
                           zFract="0.53267941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.7402"
                           xFract="0.31000426"
                           y3="2.93915"
                           yFract="0.33251186"
                           z3="5.67967"
                           zFract="0.68640422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39128"
                           xFract="0.49679421"
                           y3="4.45804"
                           yFract="0.5043469"
                           z3="7.01117"
                           zFract="0.84731976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89108"
                           xFract="0.32707361"
                           y3="6.04966"
                           yFract="0.68441002"
                           z3="8.17845"
                           zFract="0.98838886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44713"
                           xFract="0.50311263"
                           y3="7.36105"
                           yFract="0.83277017"
                           z3="1.46399"
                           zFract="0.17692734"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.9244"
                           xFract="0.33084317"
                           y3="5.81867"
                           yFract="0.65827767"
                           z3="2.57044"
                           zFract="0.31064496"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33681"
                           xFract="0.49063191"
                           y3="7.25244"
                           yFract="0.82048291"
                           z3="4.09144"
                           zFract="0.49446212"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87847"
                           xFract="0.32564701"
                           y3="6.12731"
                           yFract="0.69319472"
                           z3="5.67598"
                           zFract="0.68595827"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43695"
                           xFract="0.50196094"
                           y3="7.42698"
                           yFract="0.84022896"
                           z3="6.79621"
                           zFract="0.82134124"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94288"
                           xFract="0.67232979"
                           y3="8.69781"
                           yFract="0.98400048"
                           z3="0.02567"
                           zFract="0.00310229"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10775"
                           xFract="0.80411384"
                           y3="1.56144"
                           yFract="0.1766488"
                           z3="1.34887"
                           zFract="0.16301476"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05508"
                           xFract="0.6850232"
                           y3="0.0585"
                           yFract="0.00661822"
                           z3="2.84034"
                           zFract="0.34326314"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2397"
                           xFract="0.81904161"
                           y3="1.83245"
                           yFract="0.2073087"
                           z3="4.28123"
                           zFract="0.51739878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03021"
                           xFract="0.68220961"
                           y3="8.42262"
                           yFract="0.95286769"
                           z3="5.27131"
                           zFract="0.63705275"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15731"
                           xFract="0.80972066"
                           y3="1.38442"
                           yFract="0.15662218"
                           z3="6.79295"
                           zFract="0.82094726"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95048"
                           xFract="0.67318959"
                           y3="2.99525"
                           yFract="0.33885857"
                           z3="8.20637"
                           zFract="0.99176307"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51512"
                           xFract="0.85020042"
                           y3="4.33085"
                           yFract="0.48995764"
                           z3="1.19991"
                           zFract="0.14501252"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74318"
                           xFract="0.64973733"
                           y3="3.04343"
                           yFract="0.34430927"
                           z3="2.75745"
                           zFract="0.33324565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64209"
                           xFract="0.86456478"
                           y3="4.39154"
                           yFract="0.49682362"
                           z3="4.14047"
                           zFract="0.50038753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89755"
                           xFract="0.66720152"
                           y3="3.15065"
                           yFract="0.35643928"
                           z3="5.65431"
                           zFract="0.68333939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40343"
                           xFract="0.83756471"
                           y3="4.68923"
                           yFract="0.53050188"
                           z3="6.94134"
                           zFract="0.83888061"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79421"
                           xFract="0.65551046"
                           y3="5.90587"
                           yFract="0.66814277"
                           z3="0.01573"
                           zFract="0.00190102"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5400"
                           xFract="0.85301514"
                           y3="7.36005"
                           yFract="0.83265704"
                           z3="1.42132"
                           zFract="0.17177055"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.7501"
                           xFract="0.65052021"
                           y3="5.32952"
                           yFract="0.60293916"
                           z3="2.72302"
                           zFract="0.32908468"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40427"
                           xFract="0.83765974"
                           y3="7.15161"
                           yFract="0.80907581"
                           z3="3.83849"
                           zFract="0.4638924"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01308"
                           xFract="0.68027165"
                           y3="5.90493"
                           yFract="0.66803643"
                           z3="5.35901"
                           zFract="0.64765155"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40774"
                           xFract="0.8380523"
                           y3="7.43185"
                           yFract="0.84077992"
                           z3="7.05581"
                           zFract="0.85271464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s20s21;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40s44;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37s49;s26s28s44s45s46;s5s41s50;s28s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.678">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75364"
                           xFract="0.99031664"
                           y3="0.28249"
                           yFract="0.03195865"
                           z3="0.11744"
                           zFract="0.01419296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50573"
                           xFract="0.17034622"
                           y3="1.37633"
                           yFract="0.15570694"
                           z3="1.6395"
                           zFract="0.19813822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66068"
                           xFract="0.97979989"
                           y3="0.1886"
                           yFract="0.02133669"
                           z3="2.8497"
                           zFract="0.34439432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39086"
                           xFract="0.15735075"
                           y3="1.36357"
                           yFract="0.15426338"
                           z3="4.1454"
                           zFract="0.50098334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55563"
                           xFract="0.96791537"
                           y3="8.75493"
                           yFract="0.99046258"
                           z3="5.11554"
                           zFract="0.61822751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48427"
                           xFract="0.16791841"
                           y3="1.28835"
                           yFract="0.14575359"
                           z3="6.79149"
                           zFract="0.82077081"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17013"
                           xFract="0.01924714"
                           y3="2.7417"
                           yFract="0.31017395"
                           z3="8.15197"
                           zFract="0.98518868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50962"
                           xFract="0.1707863"
                           y3="4.17982"
                           yFract="0.47287132"
                           z3="1.19693"
                           zFract="0.14465238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08086"
                           xFract="0.00914785"
                           y3="2.97648"
                           yFract="0.33673508"
                           z3="2.56695"
                           zFract="0.31022318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46676"
                           xFract="0.16593747"
                           y3="4.4059"
                           yFract="0.4984482"
                           z3="4.14728"
                           zFract="0.50121054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12618"
                           xFract="0.01427499"
                           y3="3.07269"
                           yFract="0.34761951"
                           z3="5.70136"
                           zFract="0.68902551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56897"
                           xFract="0.17750068"
                           y3="4.6145"
                           yFract="0.52204753"
                           z3="6.76352"
                           zFract="0.81739056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20006"
                           xFract="0.02263318"
                           y3="5.87768"
                           yFract="0.66495358"
                           z3="0.03827"
                           zFract="0.00462504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.38319"
                           xFract="0.15648303"
                           y3="7.47383"
                           yFract="0.8455292"
                           z3="1.50706"
                           zFract="0.18213247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19858"
                           xFract="0.02246575"
                           y3="5.68182"
                           yFract="0.64279555"
                           z3="2.56839"
                           zFract="0.31039721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45796"
                           xFract="0.1649419"
                           y3="7.48399"
                           yFract="0.84667862"
                           z3="4.04345"
                           zFract="0.48866239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07223"
                           xFract="0.00817152"
                           y3="6.06297"
                           yFract="0.68591581"
                           z3="5.60355"
                           zFract="0.6772049"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15862"
                           xFract="0.13107698"
                           y3="7.62993"
                           yFract="0.8631891"
                           z3="6.96443"
                           zFract="0.8416711"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9369"
                           xFract="0.33225732"
                           y3="8.66505"
                           yFract="0.98029428"
                           z3="0.07627"
                           zFract="0.00921745"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60001"
                           xFract="0.52040825"
                           y3="1.43382"
                           yFract="0.1622109"
                           z3="1.58813"
                           zFract="0.19193001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02759"
                           xFract="0.34251726"
                           y3="0.00345"
                           yFract="0.00039031"
                           z3="2.91397"
                           zFract="0.35216153"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48872"
                           xFract="0.50781779"
                           y3="1.62666"
                           yFract="0.18402727"
                           z3="4.21397"
                           zFract="0.50927022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00989"
                           xFract="0.34051482"
                           y3="8.73802"
                           yFract="0.98854952"
                           z3="5.61827"
                           zFract="0.67898385"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54627"
                           xFract="0.51432853"
                           y3="1.48129"
                           yFract="0.16758127"
                           z3="7.02677"
                           zFract="0.84920507"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8835"
                           xFract="0.32621607"
                           y3="2.70281"
                           yFract="0.30577425"
                           z3="8.26608"
                           zFract="0.99897919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2663"
                           xFract="0.48265497"
                           y3="4.17168"
                           yFract="0.47195042"
                           z3="1.14134"
                           zFract="0.13793417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10866"
                           xFract="0.35168887"
                           y3="3.02783"
                           yFract="0.34254441"
                           z3="2.74447"
                           zFract="0.33167698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11418"
                           xFract="0.46544534"
                           y3="4.66111"
                           yFract="0.52732061"
                           z3="4.40873"
                           zFract="0.53280752"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73724"
                           xFract="0.30966938"
                           y3="2.93736"
                           yFract="0.33230936"
                           z3="5.6638"
                           zFract="0.68448628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38906"
                           xFract="0.49654305"
                           y3="4.47304"
                           yFract="0.50604388"
                           z3="7.01678"
                           zFract="0.84799775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89864"
                           xFract="0.32792889"
                           y3="6.06085"
                           yFract="0.68567597"
                           z3="8.18761"
                           zFract="0.98949587"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45128"
                           xFract="0.50358213"
                           y3="7.34714"
                           yFract="0.83119651"
                           z3="1.47249"
                           zFract="0.17795459"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91217"
                           xFract="0.32945956"
                           y3="5.7975"
                           yFract="0.65588266"
                           z3="2.57804"
                           zFract="0.31156344"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33757"
                           xFract="0.49071789"
                           y3="7.25679"
                           yFract="0.82097503"
                           z3="4.0956"
                           zFract="0.49496487"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86263"
                           xFract="0.323855"
                           y3="6.13642"
                           yFract="0.69422535"
                           z3="5.66669"
                           zFract="0.68483555"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42848"
                           xFract="0.50100272"
                           y3="7.43813"
                           yFract="0.84149038"
                           z3="6.79797"
                           zFract="0.82155394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94346"
                           xFract="0.67239541"
                           y3="8.7122"
                           yFract="0.98562845"
                           z3="0.04397"
                           zFract="0.0053139"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11588"
                           xFract="0.8050336"
                           y3="1.55916"
                           yFract="0.17639086"
                           z3="1.3251"
                           zFract="0.16014209"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06029"
                           xFract="0.68561262"
                           y3="0.06825"
                           yFract="0.00772126"
                           z3="2.8381"
                           zFract="0.34299243"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23403"
                           xFract="0.81840015"
                           y3="1.82169"
                           yFract="0.2060914"
                           z3="4.27724"
                           zFract="0.51691658"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04822"
                           xFract="0.68424711"
                           y3="8.41971"
                           yFract="0.95253848"
                           z3="5.27308"
                           zFract="0.63726666"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16093"
                           xFract="0.8101302"
                           y3="1.37832"
                           yFract="0.15593207"
                           z3="6.80738"
                           zFract="0.82269117"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93837"
                           xFract="0.67181956"
                           y3="3.00005"
                           yFract="0.3394016"
                           z3="8.19826"
                           zFract="0.99078296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52132"
                           xFract="0.85090183"
                           y3="4.33112"
                           yFract="0.48998819"
                           z3="1.19439"
                           zFract="0.14434542"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7383"
                           xFract="0.64918525"
                           y3="3.03874"
                           yFract="0.34377868"
                           z3="2.75644"
                           zFract="0.33312359"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63444"
                           xFract="0.86369932"
                           y3="4.39206"
                           yFract="0.49688245"
                           z3="4.15226"
                           zFract="0.50181239"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89862"
                           xFract="0.66732257"
                           y3="3.13971"
                           yFract="0.35520161"
                           z3="5.6428"
                           zFract="0.68194837"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40578"
                           xFract="0.83783057"
                           y3="4.70291"
                           yFract="0.53204953"
                           z3="6.94815"
                           zFract="0.83970362"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79514"
                           xFract="0.65561567"
                           y3="5.90881"
                           yFract="0.66847538"
                           z3="0.01983"
                           zFract="0.00239651"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55633"
                           xFract="0.85486258"
                           y3="7.37398"
                           yFract="0.83423297"
                           z3="1.41497"
                           zFract="0.17100313"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76508"
                           xFract="0.65221492"
                           y3="5.33504"
                           yFract="0.60356365"
                           z3="2.73234"
                           zFract="0.33021103"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40732"
                           xFract="0.83800479"
                           y3="7.14522"
                           yFract="0.8083529"
                           z3="3.82595"
                           zFract="0.4623769"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02635"
                           xFract="0.68177292"
                           y3="5.91475"
                           yFract="0.66914739"
                           z3="5.37257"
                           zFract="0.64929031"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40756"
                           xFract="0.83803194"
                           y3="7.42268"
                           yFract="0.8397425"
                           z3="7.06295"
                           zFract="0.85357752"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s2s4s20;s20s21;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s25s28;s25s28s29;s12s18s30;s19;s8s10s14s16s26s28s32;s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37s49;s26s28s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.679">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75908"
                           xFract="0.99093208"
                           y3="0.27121"
                           yFract="0.03068252"
                           z3="0.11375"
                           zFract="0.01374701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50469"
                           xFract="0.17022856"
                           y3="1.38368"
                           yFract="0.15653846"
                           z3="1.64079"
                           zFract="0.19829412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65248"
                           xFract="0.97887221"
                           y3="0.18605"
                           yFract="0.02104821"
                           z3="2.85728"
                           zFract="0.34531039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40292"
                           xFract="0.15871512"
                           y3="1.35613"
                           yFract="0.15342167"
                           z3="4.14735"
                           zFract="0.501219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54595"
                           xFract="0.96682026"
                           y3="8.76303"
                           yFract="0.99137895"
                           z3="5.11329"
                           zFract="0.61795559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48174"
                           xFract="0.16763218"
                           y3="1.29278"
                           yFract="0.14625476"
                           z3="6.79069"
                           zFract="0.82067413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18125"
                           xFract="0.02050517"
                           y3="2.73973"
                           yFract="0.30995108"
                           z3="8.14735"
                           zFract="0.98463034"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51303"
                           xFract="0.17117208"
                           y3="4.16901"
                           yFract="0.47164836"
                           z3="1.18858"
                           zFract="0.14364326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08149"
                           xFract="0.00921913"
                           y3="2.98148"
                           yFract="0.33730074"
                           z3="2.55802"
                           zFract="0.30914397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46313"
                           xFract="0.1655268"
                           y3="4.39154"
                           yFract="0.49682362"
                           z3="4.14945"
                           zFract="0.50147279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12742"
                           xFract="0.01441528"
                           y3="3.05926"
                           yFract="0.34610015"
                           z3="5.69308"
                           zFract="0.68802485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58555"
                           xFract="0.17937641"
                           y3="4.61788"
                           yFract="0.52242991"
                           z3="6.76008"
                           zFract="0.81697483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21025"
                           xFract="0.023786"
                           y3="5.88202"
                           yFract="0.66544458"
                           z3="0.02981"
                           zFract="0.00360262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37567"
                           xFract="0.15563227"
                           y3="7.48532"
                           yFract="0.84682908"
                           z3="1.50756"
                           zFract="0.1821929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18964"
                           xFract="0.02145435"
                           y3="5.67705"
                           yFract="0.64225591"
                           z3="2.58068"
                           zFract="0.31188249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46491"
                           xFract="0.16572817"
                           y3="7.48593"
                           yFract="0.84689809"
                           z3="4.03649"
                           zFract="0.48782126"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06167"
                           xFract="0.00697685"
                           y3="6.06215"
                           yFract="0.68582304"
                           z3="5.60929"
                           zFract="0.67789859"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14901"
                           xFract="0.12998978"
                           y3="7.6336"
                           yFract="0.86360429"
                           z3="6.97288"
                           zFract="0.84269231"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92526"
                           xFract="0.33094046"
                           y3="8.65224"
                           yFract="0.97884505"
                           z3="0.08326"
                           zFract="0.01006221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59954"
                           xFract="0.52035507"
                           y3="1.45495"
                           yFract="0.16460138"
                           z3="1.58422"
                           zFract="0.19145748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03858"
                           xFract="0.34376058"
                           y3="8.82618"
                           yFract="0.99852323"
                           z3="2.90734"
                           zFract="0.35136028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49332"
                           xFract="0.50833819"
                           y3="1.62287"
                           yFract="0.1835985"
                           z3="4.19721"
                           zFract="0.50724472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00991"
                           xFract="0.34051708"
                           y3="8.75199"
                           yFract="0.99012997"
                           z3="5.63324"
                           zFract="0.68079302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53582"
                           xFract="0.5131463"
                           y3="1.48424"
                           yFract="0.16791501"
                           z3="7.01788"
                           zFract="0.84813069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87453"
                           xFract="0.32520127"
                           y3="2.68566"
                           yFract="0.30383404"
                           z3="8.26324"
                           zFract="0.99863597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2613"
                           xFract="0.48208931"
                           y3="4.17333"
                           yFract="0.47213709"
                           z3="1.14959"
                           zFract="0.13893121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09044"
                           xFract="0.3496276"
                           y3="3.01429"
                           yFract="0.3410126"
                           z3="2.74403"
                           zFract="0.3316238"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1103"
                           xFract="0.46500638"
                           y3="4.6660"
                           yFract="0.52787383"
                           z3="4.40945"
                           zFract="0.53289453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73588"
                           xFract="0.30951553"
                           y3="2.93492"
                           yFract="0.33203331"
                           z3="5.64721"
                           zFract="0.68248133"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38601"
                           xFract="0.496198"
                           y3="4.48794"
                           yFract="0.50772954"
                           z3="7.02109"
                           zFract="0.84851862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90602"
                           xFract="0.3287638"
                           y3="6.07216"
                           yFract="0.68695549"
                           z3="8.19771"
                           zFract="0.99071649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45582"
                           xFract="0.50409575"
                           y3="7.33331"
                           yFract="0.82963189"
                           z3="1.48135"
                           zFract="0.17902535"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89971"
                           xFract="0.32804994"
                           y3="5.77638"
                           yFract="0.65349331"
                           z3="2.58571"
                           zFract="0.31249038"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3388"
                           xFract="0.49085704"
                           y3="7.26056"
                           yFract="0.82140154"
                           z3="4.09911"
                           zFract="0.49538906"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84596"
                           xFract="0.32196909"
                           y3="6.14613"
                           yFract="0.69532386"
                           z3="5.65682"
                           zFract="0.68364273"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4218"
                           xFract="0.500247"
                           y3="7.44859"
                           yFract="0.84267375"
                           z3="6.80099"
                           zFract="0.82191892"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94315"
                           xFract="0.67236034"
                           y3="8.72673"
                           yFract="0.98727226"
                           z3="0.06277"
                           zFract="0.00758593"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12533"
                           xFract="0.8061027"
                           y3="1.55742"
                           yFract="0.17619401"
                           z3="1.30184"
                           zFract="0.15733105"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06494"
                           xFract="0.68613868"
                           y3="0.07721"
                           yFract="0.00873492"
                           z3="2.83621"
                           zFract="0.34276402"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22908"
                           xFract="0.81784014"
                           y3="1.81029"
                           yFract="0.20480169"
                           z3="4.27254"
                           zFract="0.51634857"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.06583"
                           xFract="0.68623937"
                           y3="8.41873"
                           yFract="0.95242761"
                           z3="5.27562"
                           zFract="0.63757363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16527"
                           xFract="0.81062119"
                           y3="1.37216"
                           yFract="0.15523518"
                           z3="6.82141"
                           zFract="0.82438673"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92648"
                           xFract="0.67047443"
                           y3="3.00534"
                           yFract="0.34000007"
                           z3="8.18996"
                           zFract="0.98977988"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52681"
                           xFract="0.85152293"
                           y3="4.33166"
                           yFract="0.49004928"
                           z3="1.18908"
                           zFract="0.14370369"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73459"
                           xFract="0.64876553"
                           y3="3.03457"
                           yFract="0.34330692"
                           z3="2.75615"
                           zFract="0.33308854"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62617"
                           xFract="0.86276372"
                           y3="4.39272"
                           yFract="0.49695712"
                           z3="4.16395"
                           zFract="0.50322516"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89916"
                           xFract="0.66738366"
                           y3="3.12973"
                           yFract="0.35407256"
                           z3="5.63121"
                           zFract="0.68054769"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40835"
                           xFract="0.83812131"
                           y3="4.71539"
                           yFract="0.53346141"
                           z3="6.95486"
                           zFract="0.84051454"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79647"
                           xFract="0.65576614"
                           y3="5.91211"
                           yFract="0.66884872"
                           z3="0.02462"
                           zFract="0.0029754"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57191"
                           xFract="0.85662518"
                           y3="7.38718"
                           yFract="0.83572631"
                           z3="1.40816"
                           zFract="0.17018013"/>
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                           id="a51"
                           x3="5.7803"
                           xFract="0.65393679"
                           y3="5.34296"
                           yFract="0.60445965"
                           z3="2.74143"
                           zFract="0.33130958"/>
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                           id="a52"
                           x3="7.41064"
                           xFract="0.83838039"
                           y3="7.1373"
                           yFract="0.80745689"
                           z3="3.81306"
                           zFract="0.46081911"/>
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                           id="a53"
                           x3="6.03913"
                           xFract="0.68321874"
                           y3="5.92419"
                           yFract="0.67021535"
                           z3="5.38664"
                           zFract="0.65099071"/>
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                           id="a54"
                           x3="7.40797"
                           xFract="0.83807832"
                           y3="7.41289"
                           yFract="0.83863493"
                           z3="7.06957"
                           zFract="0.85437757"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16;s20;s16s18;;s6s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s25s28;s25s28s29;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.680">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76447"
                           xFract="0.99154186"
                           y3="0.25955"
                           yFract="0.02936341"
                           z3="0.11025"
                           zFract="0.01332402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5046"
                           xFract="0.17021838"
                           y3="1.3908"
                           yFract="0.15734396"
                           z3="1.64088"
                           zFract="0.198305"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64387"
                           xFract="0.97789814"
                           y3="0.18367"
                           yFract="0.02077895"
                           z3="2.86302"
                           zFract="0.34600408"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41577"
                           xFract="0.16016887"
                           y3="1.34989"
                           yFract="0.15271573"
                           z3="4.14997"
                           zFract="0.50153564"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53651"
                           xFract="0.96575229"
                           y3="8.77125"
                           yFract="0.99230889"
                           z3="5.11407"
                           zFract="0.61804985"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47876"
                           xFract="0.16729505"
                           y3="1.29652"
                           yFract="0.14667788"
                           z3="6.78988"
                           zFract="0.82057624"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19121"
                           xFract="0.02163197"
                           y3="2.73815"
                           yFract="0.30977233"
                           z3="8.14282"
                           zFract="0.98408287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51746"
                           xFract="0.17167326"
                           y3="4.15964"
                           yFract="0.47058832"
                           z3="1.18028"
                           zFract="0.14264018"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08109"
                           xFract="0.00917387"
                           y3="2.98574"
                           yFract="0.33778268"
                           z3="2.55075"
                           zFract="0.30826537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45989"
                           xFract="0.16516025"
                           y3="4.37754"
                           yFract="0.49523977"
                           z3="4.15169"
                           zFract="0.5017435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12782"
                           xFract="0.01446053"
                           y3="3.04498"
                           yFract="0.34448462"
                           z3="5.6845"
                           zFract="0.68698794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60155"
                           xFract="0.18118652"
                           y3="4.62018"
                           yFract="0.52269012"
                           z3="6.75837"
                           zFract="0.81676817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22007"
                           xFract="0.02489696"
                           y3="5.88654"
                           yFract="0.66595593"
                           z3="0.02161"
                           zFract="0.00261163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36826"
                           xFract="0.15479396"
                           y3="7.49716"
                           yFract="0.84816857"
                           z3="1.50789"
                           zFract="0.18223278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18047"
                           xFract="0.02041693"
                           y3="5.67274"
                           yFract="0.64176832"
                           z3="2.5933"
                           zFract="0.31340765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47166"
                           xFract="0.16649181"
                           y3="7.48695"
                           yFract="0.84701349"
                           z3="4.02979"
                           zFract="0.48701154"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05076"
                           xFract="0.00574258"
                           y3="6.0611"
                           yFract="0.68570425"
                           z3="5.61369"
                           zFract="0.67843035"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14043"
                           xFract="0.12901911"
                           y3="7.63749"
                           yFract="0.86404438"
                           z3="6.98095"
                           zFract="0.84366759"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91414"
                           xFract="0.32968243"
                           y3="8.64081"
                           yFract="0.97755196"
                           z3="0.09016"
                           zFract="0.01089609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59755"
                           xFract="0.52012994"
                           y3="1.47512"
                           yFract="0.16688325"
                           z3="1.57846"
                           zFract="0.19076136"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05003"
                           xFract="0.34505594"
                           y3="8.81036"
                           yFract="0.99673348"
                           z3="2.90007"
                           zFract="0.35048168"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49762"
                           xFract="0.50882466"
                           y3="1.61814"
                           yFract="0.18306338"
                           z3="4.18165"
                           zFract="0.50536425"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00949"
                           xFract="0.34046957"
                           y3="8.76699"
                           yFract="0.99182695"
                           z3="5.64676"
                           zFract="0.68242695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52506"
                           xFract="0.511929"
                           y3="1.48621"
                           yFract="0.16813788"
                           z3="7.00795"
                           zFract="0.84693062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86553"
                           xFract="0.32418309"
                           y3="2.66801"
                           yFract="0.30183726"
                           z3="8.25979"
                           zFract="0.99821903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25667"
                           xFract="0.48156551"
                           y3="4.17676"
                           yFract="0.47252513"
                           z3="1.15791"
                           zFract="0.13993671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07113"
                           xFract="0.34744302"
                           y3="3.00029"
                           yFract="0.33942875"
                           z3="2.7448"
                           zFract="0.33171686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10715"
                           xFract="0.46465002"
                           y3="4.6695"
                           yFract="0.52826979"
                           z3="4.40985"
                           zFract="0.53294287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73618"
                           xFract="0.30954946"
                           y3="2.93179"
                           yFract="0.33167921"
                           z3="5.63003"
                           zFract="0.68040508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38216"
                           xFract="0.49576244"
                           y3="4.50265"
                           yFract="0.50939372"
                           z3="7.0240"
                           zFract="0.84887031"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91316"
                           xFract="0.32957156"
                           y3="6.08352"
                           yFract="0.68824067"
                           z3="8.20869"
                           zFract="0.99204345"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46072"
                           xFract="0.50465009"
                           y3="7.31959"
                           yFract="0.82807972"
                           z3="1.49057"
                           zFract="0.18013961"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88704"
                           xFract="0.32661656"
                           y3="5.75549"
                           yFract="0.65112999"
                           z3="2.59336"
                           zFract="0.31341491"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34056"
                           xFract="0.49105615"
                           y3="7.26371"
                           yFract="0.8217579"
                           z3="4.10206"
                           zFract="0.49574558"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82863"
                           xFract="0.32000852"
                           y3="6.1565"
                           yFract="0.69649704"
                           z3="5.64644"
                           zFract="0.68238828"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41702"
                           xFract="0.49970622"
                           y3="7.45828"
                           yFract="0.84376999"
                           z3="6.80522"
                           zFract="0.82243012"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94191"
                           xFract="0.67222005"
                           y3="8.74115"
                           yFract="0.98890362"
                           z3="0.08186"
                           zFract="0.00989301"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13605"
                           xFract="0.80731548"
                           y3="1.55638"
                           yFract="0.17607635"
                           z3="1.27926"
                           zFract="0.1546022"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06899"
                           xFract="0.68659686"
                           y3="0.08537"
                           yFract="0.00965808"
                           z3="2.8346"
                           zFract="0.34256944"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22487"
                           xFract="0.81736386"
                           y3="1.79837"
                           yFract="0.20345316"
                           z3="4.26716"
                           zFract="0.51569838"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0829"
                           xFract="0.68817053"
                           y3="8.41964"
                           yFract="0.95253056"
                           z3="5.27891"
                           zFract="0.63797123"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17029"
                           xFract="0.81118911"
                           y3="1.3660"
                           yFract="0.15453829"
                           z3="6.83497"
                           zFract="0.8260255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91487"
                           xFract="0.66916096"
                           y3="3.01112"
                           yFract="0.34065397"
                           z3="8.1815"
                           zFract="0.98875746"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53152"
                           xFract="0.85205578"
                           y3="4.33245"
                           yFract="0.49013865"
                           z3="1.18395"
                           zFract="0.14308371"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73219"
                           xFract="0.64849401"
                           y3="3.03114"
                           yFract="0.34291887"
                           z3="2.75657"
                           zFract="0.3331393"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61736"
                           xFract="0.86176703"
                           y3="4.39343"
                           yFract="0.49703744"
                           z3="4.17551"
                           zFract="0.50462222"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89913"
                           xFract="0.66738027"
                           y3="3.1208"
                           yFract="0.35306229"
                           z3="5.61969"
                           zFract="0.67915546"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41109"
                           xFract="0.8384313"
                           y3="4.72647"
                           yFract="0.53471492"
                           z3="6.96144"
                           zFract="0.84130975"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79818"
                           xFract="0.65595959"
                           y3="5.91578"
                           yFract="0.66926391"
                           z3="0.0301"
                           zFract="0.00363767"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58664"
                           xFract="0.85829162"
                           y3="7.39953"
                           yFract="0.83712349"
                           z3="1.40092"
                           zFract="0.16930515"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79567"
                           xFract="0.65567563"
                           y3="5.3531"
                           yFract="0.60560681"
                           z3="2.75024"
                           zFract="0.3323743"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41416"
                           xFract="0.83877861"
                           y3="7.12792"
                           yFract="0.80639571"
                           z3="3.79993"
                           zFract="0.45923231"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05127"
                           xFract="0.68459217"
                           y3="5.93324"
                           yFract="0.6712392"
                           z3="5.40112"
                           zFract="0.65274066"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40886"
                           xFract="0.83817901"
                           y3="7.40266"
                           yFract="0.83747759"
                           z3="7.07574"
                           zFract="0.85512323"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16;s20;s16s18;;s6s7s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s25s28;s25s28s29;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.681">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76984"
                           xFract="0.99214938"
                           y3="0.24772"
                           yFract="0.02802505"
                           z3="0.10697"
                           zFract="0.01292763"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50539"
                           xFract="0.17030775"
                           y3="1.39747"
                           yFract="0.15809855"
                           z3="1.63984"
                           zFract="0.19817931"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6350"
                           xFract="0.97689466"
                           y3="0.18159"
                           yFract="0.02054364"
                           z3="2.86687"
                           zFract="0.34646936"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42932"
                           xFract="0.1617018"
                           y3="1.34476"
                           yFract="0.15213536"
                           z3="4.15314"
                           zFract="0.50191874"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52749"
                           xFract="0.96473184"
                           y3="8.77947"
                           yFract="0.99323884"
                           z3="5.11788"
                           zFract="0.6185103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47533"
                           xFract="0.16690701"
                           y3="1.29952"
                           yFract="0.14701727"
                           z3="6.78903"
                           zFract="0.82047352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19992"
                           xFract="0.02261735"
                           y3="2.73698"
                           yFract="0.30963997"
                           z3="8.13836"
                           zFract="0.98354387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52287"
                           xFract="0.1722853"
                           y3="4.15186"
                           yFract="0.46970815"
                           z3="1.17206"
                           zFract="0.14164677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07959"
                           xFract="0.00900417"
                           y3="2.98925"
                           yFract="0.33817978"
                           z3="2.54524"
                           zFract="0.30759947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45698"
                           xFract="0.16483103"
                           y3="4.36398"
                           yFract="0.4937057"
                           z3="4.15396"
                           zFract="0.50201784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12738"
                           xFract="0.01441075"
                           y3="3.02997"
                           yFract="0.34278651"
                           z3="5.6757"
                           zFract="0.68592443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61686"
                           xFract="0.18291858"
                           y3="4.62131"
                           yFract="0.52281796"
                           z3="6.75835"
                           zFract="0.81676575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22953"
                           xFract="0.02596718"
                           y3="5.89112"
                           yFract="0.66647408"
                           z3="0.01383"
                           zFract="0.00167139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36092"
                           xFract="0.15396358"
                           y3="7.50914"
                           yFract="0.84952389"
                           z3="1.50818"
                           zFract="0.18226783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1712"
                           xFract="0.0193682"
                           y3="5.66888"
                           yFract="0.64133163"
                           z3="2.60608"
                           zFract="0.31495215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47805"
                           xFract="0.16721473"
                           y3="7.48712"
                           yFract="0.84703272"
                           z3="4.02342"
                           zFract="0.48624171"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03969"
                           xFract="0.00449021"
                           y3="6.05988"
                           yFract="0.68556623"
                           z3="5.6167"
                           zFract="0.67879411"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1330"
                           xFract="0.12817853"
                           y3="7.64154"
                           yFract="0.86450256"
                           z3="6.98843"
                           zFract="0.84457157"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90363"
                           xFract="0.32849342"
                           y3="8.63085"
                           yFract="0.97642516"
                           z3="0.09695"
                           zFract="0.01171668"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59404"
                           xFract="0.51973285"
                           y3="1.49416"
                           yFract="0.16903728"
                           z3="1.57083"
                           zFract="0.18983926"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06185"
                           xFract="0.34639316"
                           y3="8.79541"
                           yFract="0.99504216"
                           z3="2.89209"
                           zFract="0.34951727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50156"
                           xFract="0.5092704"
                           y3="1.61241"
                           yFract="0.18241514"
                           z3="4.16736"
                           zFract="0.50363727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00865"
                           xFract="0.34037454"
                           y3="8.78289"
                           yFract="0.99362575"
                           z3="5.65869"
                           zFract="0.68386872"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51412"
                           xFract="0.51069134"
                           y3="1.48718"
                           yFract="0.16824762"
                           z3="6.99704"
                           zFract="0.84561211"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85667"
                           xFract="0.32318074"
                           y3="2.65003"
                           yFract="0.29980314"
                           z3="8.25577"
                           zFract="0.9977332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25236"
                           xFract="0.48107791"
                           y3="4.18184"
                           yFract="0.47309985"
                           z3="1.16628"
                           zFract="0.14094824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05088"
                           xFract="0.3451521"
                           y3="2.98594"
                           yFract="0.33780531"
                           z3="2.7468"
                           zFract="0.33195856"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1048"
                           xFract="0.46438416"
                           y3="4.67164"
                           yFract="0.52851189"
                           z3="4.40998"
                           zFract="0.53295858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.73817"
                           xFract="0.3097746"
                           y3="2.92796"
                           yFract="0.33124592"
                           z3="5.61239"
                           zFract="0.67827324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37751"
                           xFract="0.49523638"
                           y3="4.51709"
                           yFract="0.51102734"
                           z3="7.02548"
                           zFract="0.84904917"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91997"
                           xFract="0.33034199"
                           y3="6.09483"
                           yFract="0.68952019"
                           z3="8.22046"
                           zFract="0.99346589"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46596"
                           xFract="0.5052429"
                           y3="7.30602"
                           yFract="0.82654452"
                           z3="1.50015"
                           zFract="0.18129738"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87418"
                           xFract="0.32516168"
                           y3="5.73502"
                           yFract="0.64881418"
                           z3="2.60096"
                           zFract="0.31433339"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34292"
                           xFract="0.49132314"
                           y3="7.26621"
                           yFract="0.82204073"
                           z3="4.10457"
                           zFract="0.49604892"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8108"
                           xFract="0.31799137"
                           y3="6.16761"
                           yFract="0.69775394"
                           z3="5.63561"
                           zFract="0.68107944"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41418"
                           xFract="0.49938493"
                           y3="7.46712"
                           yFract="0.84477008"
                           z3="6.81059"
                           zFract="0.8230791"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93966"
                           xFract="0.6719655"
                           y3="8.75525"
                           yFract="0.99049878"
                           z3="0.10106"
                           zFract="0.01221339"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14796"
                           xFract="0.80866288"
                           y3="1.55619"
                           yFract="0.17605486"
                           z3="1.25751"
                           zFract="0.15197365"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0724"
                           xFract="0.68698264"
                           y3="0.09271"
                           yFract="0.01048847"
                           z3="2.83317"
                           zFract="0.34239662"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2214"
                           xFract="0.81697129"
                           y3="1.78605"
                           yFract="0.20205938"
                           z3="4.26113"
                           zFract="0.51496964"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0993"
                           xFract="0.69002589"
                           y3="8.42235"
                           yFract="0.95283714"
                           z3="5.28288"
                           zFract="0.63845102"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17591"
                           xFract="0.81182492"
                           y3="1.35994"
                           yFract="0.15385271"
                           z3="6.84795"
                           zFract="0.82759417"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90361"
                           xFract="0.6678871"
                           y3="3.01737"
                           yFract="0.34136105"
                           z3="8.17292"
                           zFract="0.98772054"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53543"
                           xFract="0.85249813"
                           y3="4.33349"
                           yFract="0.49025631"
                           z3="1.17897"
                           zFract="0.14248187"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73125"
                           xFract="0.64838767"
                           y3="3.02867"
                           yFract="0.34263944"
                           z3="2.7577"
                           zFract="0.33327586"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60807"
                           xFract="0.86071603"
                           y3="4.39412"
                           yFract="0.4971155"
                           z3="4.18689"
                           zFract="0.50599752"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89849"
                           xFract="0.66730786"
                           y3="3.11298"
                           yFract="0.3521776"
                           z3="5.60839"
                           zFract="0.67778983"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41398"
                           xFract="0.83875825"
                           y3="4.7360"
                           yFract="0.53579306"
                           z3="6.96788"
                           zFract="0.84208805"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80025"
                           xFract="0.65619378"
                           y3="5.91978"
                           yFract="0.66971644"
                           z3="0.03629"
                           zFract="0.00438575"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60044"
                           xFract="0.85985284"
                           y3="7.41092"
                           yFract="0.83841206"
                           z3="1.3933"
                           zFract="0.16838425"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81111"
                           xFract="0.65742239"
                           y3="5.36529"
                           yFract="0.60698589"
                           z3="2.75872"
                           zFract="0.33339913"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41782"
                           xFract="0.83919267"
                           y3="7.11723"
                           yFract="0.80518633"
                           z3="3.7867"
                           zFract="0.45763343"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06265"
                           xFract="0.68587961"
                           y3="5.94189"
                           yFract="0.67221779"
                           z3="5.41591"
                           zFract="0.65452807"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41009"
                           xFract="0.83831816"
                           y3="7.39215"
                           yFract="0.83628858"
                           z3="7.08155"
                           zFract="0.85582539"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16;s20;s16s18;;s6s7s24;;s2s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s25s28;s28s29;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s27s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.682">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77519"
                           xFract="0.99275463"
                           y3="0.23591"
                           yFract="0.02668897"
                           z3="0.10393"
                           zFract="0.01256024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50697"
                           xFract="0.1704865"
                           y3="1.40354"
                           yFract="0.15878526"
                           z3="1.63773"
                           zFract="0.19792431"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62604"
                           xFract="0.975881"
                           y3="0.17993"
                           yFract="0.02035584"
                           z3="2.86888"
                           zFract="0.34671228"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44345"
                           xFract="0.16330036"
                           y3="1.34063"
                           yFract="0.15166813"
                           z3="4.15675"
                           zFract="0.50235502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51905"
                           xFract="0.96377701"
                           y3="8.78756"
                           yFract="0.99415407"
                           z3="5.12462"
                           zFract="0.61932485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47144"
                           xFract="0.16646692"
                           y3="1.30173"
                           yFract="0.14726729"
                           z3="6.78809"
                           zFract="0.82035991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20729"
                           xFract="0.02345113"
                           y3="2.73622"
                           yFract="0.30955399"
                           z3="8.13398"
                           zFract="0.98301454"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52919"
                           xFract="0.17300029"
                           y3="4.1458"
                           yFract="0.46902257"
                           z3="1.16398"
                           zFract="0.14067028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07699"
                           xFract="0.00871003"
                           y3="2.99201"
                           yFract="0.33849202"
                           z3="2.54155"
                           zFract="0.30715352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45434"
                           xFract="0.16453237"
                           y3="4.35096"
                           yFract="0.49223273"
                           z3="4.15627"
                           zFract="0.50229701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1261"
                           xFract="0.01426594"
                           y3="3.01431"
                           yFract="0.34101486"
                           z3="5.66677"
                           zFract="0.68484521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63142"
                           xFract="0.18456578"
                           y3="4.62119"
                           yFract="0.52280438"
                           z3="6.75996"
                           zFract="0.81696032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23865"
                           xFract="0.02699895"
                           y3="5.89565"
                           yFract="0.66698657"
                           z3="0.00663"
                           zFract="0.00080125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35364"
                           xFract="0.15313998"
                           y3="7.52108"
                           yFract="0.85087468"
                           z3="1.50853"
                           zFract="0.18231013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16197"
                           xFract="0.01832399"
                           y3="5.66543"
                           yFract="0.64094132"
                           z3="2.61884"
                           zFract="0.31649424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48397"
                           xFract="0.16788447"
                           y3="7.48651"
                           yFract="0.84696371"
                           z3="4.01744"
                           zFract="0.48551901"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02864"
                           xFract="0.0032401"
                           y3="6.0585"
                           yFract="0.68541011"
                           z3="5.61829"
                           zFract="0.67898627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12678"
                           xFract="0.12747485"
                           y3="7.64571"
                           yFract="0.86497432"
                           z3="6.99511"
                           zFract="0.84537887"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89386"
                           xFract="0.32738812"
                           y3="8.62247"
                           yFract="0.97547712"
                           z3="0.10361"
                           zFract="0.01252156"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58904"
                           xFract="0.51916719"
                           y3="1.51195"
                           yFract="0.1710499"
                           z3="1.56135"
                           zFract="0.18869357"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07397"
                           xFract="0.34776432"
                           y3="8.78148"
                           yFract="0.99346623"
                           z3="2.88338"
                           zFract="0.34846464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50509"
                           xFract="0.50966976"
                           y3="1.60566"
                           yFract="0.1816515"
                           z3="4.15441"
                           zFract="0.50207222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00741"
                           xFract="0.34023425"
                           y3="8.79953"
                           yFract="0.99550826"
                           z3="5.66892"
                           zFract="0.68510505"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50312"
                           xFract="0.50944689"
                           y3="1.48716"
                           yFract="0.16824536"
                           z3="6.98521"
                           zFract="0.84418243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84812"
                           xFract="0.32221346"
                           y3="2.6319"
                           yFract="0.29775206"
                           z3="8.25123"
                           zFract="0.99718453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24831"
                           xFract="0.48061973"
                           y3="4.18844"
                           yFract="0.47384652"
                           z3="1.17468"
                           zFract="0.14196341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02987"
                           xFract="0.3427752"
                           y3="2.97139"
                           yFract="0.33615924"
                           z3="2.74998"
                           zFract="0.33234288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10331"
                           xFract="0.46421559"
                           y3="4.67248"
                           yFract="0.52860692"
                           z3="4.40989"
                           zFract="0.5329477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74185"
                           xFract="0.31019092"
                           y3="2.92343"
                           yFract="0.33073343"
                           z3="5.59442"
                           zFract="0.67610151"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37208"
                           xFract="0.49462207"
                           y3="4.53121"
                           yFract="0.51262477"
                           z3="7.02549"
                           zFract="0.84905038"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92638"
                           xFract="0.33106717"
                           y3="6.10601"
                           yFract="0.69078501"
                           z3="8.23293"
                           zFract="0.99497292"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47153"
                           xFract="0.50587305"
                           y3="7.29262"
                           yFract="0.82502855"
                           z3="1.51007"
                           zFract="0.18249624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86117"
                           xFract="0.32368983"
                           y3="5.71512"
                           yFract="0.64656285"
                           z3="2.60844"
                           zFract="0.31523737"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34592"
                           xFract="0.49166254"
                           y3="7.26803"
                           yFract="0.82224663"
                           z3="4.10675"
                           zFract="0.49631238"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79264"
                           xFract="0.3159369"
                           y3="6.17947"
                           yFract="0.69909569"
                           z3="5.62442"
                           zFract="0.6797271"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41329"
                           xFract="0.49928424"
                           y3="7.47509"
                           yFract="0.84567174"
                           z3="6.81702"
                           zFract="0.82385619"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93636"
                           xFract="0.67159217"
                           y3="8.76881"
                           yFract="0.99203285"
                           z3="0.12017"
                           zFract="0.01452289"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16099"
                           xFract="0.81013699"
                           y3="1.5570"
                           yFract="0.1761465"
                           z3="1.23673"
                           zFract="0.14946233"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07513"
                           xFract="0.68729149"
                           y3="0.09923"
                           yFract="0.01122609"
                           z3="2.83182"
                           zFract="0.34223347"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21867"
                           xFract="0.81666244"
                           y3="1.77346"
                           yFract="0.20063504"
                           z3="4.25449"
                           zFract="0.51416717"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.11489"
                           xFract="0.69178962"
                           y3="8.42675"
                           yFract="0.95333492"
                           z3="5.28747"
                           zFract="0.63900573"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18207"
                           xFract="0.81252181"
                           y3="1.35407"
                           yFract="0.15318862"
                           z3="6.86029"
                           zFract="0.82908549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89273"
                           xFract="0.66665622"
                           y3="3.02405"
                           yFract="0.34211677"
                           z3="8.16425"
                           zFract="0.98667275"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5385"
                           xFract="0.85284544"
                           y3="4.33478"
                           yFract="0.49040225"
                           z3="1.17411"
                           zFract="0.14189452"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73184"
                           xFract="0.64845442"
                           y3="3.02734"
                           yFract="0.34248897"
                           z3="2.7595"
                           zFract="0.3334934"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59837"
                           xFract="0.85961865"
                           y3="4.3947"
                           yFract="0.49718112"
                           z3="4.19809"
                           zFract="0.50735107"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89723"
                           xFract="0.66716531"
                           y3="3.10632"
                           yFract="0.35142414"
                           z3="5.59744"
                           zFract="0.67646649"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41698"
                           xFract="0.83909764"
                           y3="4.7438"
                           yFract="0.53667549"
                           z3="6.97419"
                           zFract="0.84285063"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80267"
                           xFract="0.65646755"
                           y3="5.92408"
                           yFract="0.67020291"
                           z3="0.04314"
                           zFract="0.00521359"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61321"
                           xFract="0.86129753"
                           y3="7.42123"
                           yFract="0.83957845"
                           z3="1.38536"
                           zFract="0.16742468"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.82653"
                           xFract="0.65916688"
                           y3="5.37934"
                           yFract="0.60857539"
                           z3="2.76684"
                           zFract="0.33438046"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42155"
                           xFract="0.83961466"
                           y3="7.1054"
                           yFract="0.80384798"
                           z3="3.77352"
                           zFract="0.45604059"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07314"
                           xFract="0.68706636"
                           y3="5.95015"
                           yFract="0.67315226"
                           z3="5.43091"
                           zFract="0.65634087"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41154"
                           xFract="0.83848221"
                           y3="7.38154"
                           yFract="0.83508825"
                           z3="7.08706"
                           zFract="0.85649129"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s4s8;s9;s4s6s7s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16;s20;s16s18;;s6s7s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s25s28;s28;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s30s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s24s40;s24s30s42;;s20s22s26s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.683">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78055"
                           xFract="0.99336102"
                           y3="0.22433"
                           yFract="0.0253789"
                           z3="0.10116"
                           zFract="0.01222547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50921"
                           xFract="0.17073992"
                           y3="1.40884"
                           yFract="0.15938486"
                           z3="1.63466"
                           zFract="0.19755329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61717"
                           xFract="0.97487752"
                           y3="0.17879"
                           yFract="0.02022687"
                           z3="2.86912"
                           zFract="0.34674128"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45803"
                           xFract="0.16494982"
                           y3="1.33736"
                           yFract="0.15129819"
                           z3="4.16065"
                           zFract="0.50282634"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51138"
                           xFract="0.96290928"
                           y3="8.7954"
                           yFract="0.99504103"
                           z3="5.13416"
                           zFract="0.62047779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46708"
                           xFract="0.16597367"
                           y3="1.30315"
                           yFract="0.14742794"
                           z3="6.78702"
                           zFract="0.8202306"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21324"
                           xFract="0.02412426"
                           y3="2.73591"
                           yFract="0.30951892"
                           z3="8.12967"
                           zFract="0.98249366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53632"
                           xFract="0.17380693"
                           y3="4.14151"
                           yFract="0.46853723"
                           z3="1.15607"
                           zFract="0.13971434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07327"
                           xFract="0.00828918"
                           y3="2.99401"
                           yFract="0.33871828"
                           z3="2.53969"
                           zFract="0.30692873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45186"
                           xFract="0.1642518"
                           y3="4.33854"
                           yFract="0.49082763"
                           z3="4.15861"
                           zFract="0.5025798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12399"
                           xFract="0.01402723"
                           y3="2.99812"
                           yFract="0.33918326"
                           z3="5.65779"
                           zFract="0.68375996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64518"
                           xFract="0.18612247"
                           y3="4.61975"
                           yFract="0.52264147"
                           z3="6.76312"
                           zFract="0.81734222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24744"
                           xFract="0.02799338"
                           y3="5.9000"
                           yFract="0.66747869"
                           z3="0.00014"
                           zFract="0.00001692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34639"
                           xFract="0.15231977"
                           y3="7.53281"
                           yFract="0.85220172"
                           z3="1.50907"
                           zFract="0.18237539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15293"
                           xFract="0.01730127"
                           y3="5.66236"
                           yFract="0.64059401"
                           z3="2.63143"
                           zFract="0.31801577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4893"
                           xFract="0.16848746"
                           y3="7.48525"
                           yFract="0.84682116"
                           z3="4.01186"
                           zFract="0.48484465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01778"
                           xFract="0.00201149"
                           y3="6.05699"
                           yFract="0.68523928"
                           z3="5.61845"
                           zFract="0.67900561"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12189"
                           xFract="0.12692164"
                           y3="7.64991"
                           yFract="0.86544948"
                           z3="7.00079"
                           zFract="0.84606531"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88494"
                           xFract="0.32637898"
                           y3="8.61574"
                           yFract="0.97471574"
                           z3="0.11012"
                           zFract="0.01330831"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58261"
                           xFract="0.51843975"
                           y3="1.52841"
                           yFract="0.17291205"
                           z3="1.55007"
                           zFract="0.18733035"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08628"
                           xFract="0.34915697"
                           y3="8.76871"
                           yFract="0.99202154"
                           z3="2.87391"
                           zFract="0.34732017"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50816"
                           xFract="0.51001707"
                           y3="1.5979"
                           yFract="0.18077359"
                           z3="4.14285"
                           zFract="0.50067516"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00583"
                           xFract="0.3400555"
                           y3="8.81671"
                           yFract="0.99745187"
                           z3="5.67739"
                           zFract="0.68612867"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49218"
                           xFract="0.50820922"
                           y3="1.48617"
                           yFract="0.16813336"
                           z3="6.97254"
                           zFract="0.84265122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84001"
                           xFract="0.32129596"
                           y3="2.61381"
                           yFract="0.2957055"
                           z3="8.24623"
                           zFract="0.99658027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24447"
                           xFract="0.4801853"
                           y3="4.19641"
                           yFract="0.47474818"
                           z3="1.18311"
                           zFract="0.1429822"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00827"
                           xFract="0.34033155"
                           y3="2.95674"
                           yFract="0.33450185"
                           z3="2.75432"
                           zFract="0.33286738"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10272"
                           xFract="0.46414884"
                           y3="4.67209"
                           yFract="0.5285628"
                           z3="4.4096"
                           zFract="0.53291266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.74721"
                           xFract="0.31079731"
                           y3="2.91819"
                           yFract="0.33014062"
                           z3="5.57627"
                           zFract="0.67390803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36591"
                           xFract="0.49392405"
                           y3="4.5450"
                           yFract="0.51418486"
                           z3="7.02404"
                           zFract="0.84887514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93234"
                           xFract="0.33174143"
                           y3="6.11698"
                           yFract="0.69202607"
                           z3="8.24601"
                           zFract="0.99655368"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47739"
                           xFract="0.506536"
                           y3="7.2794"
                           yFract="0.82353295"
                           z3="1.52035"
                           zFract="0.18373861"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84801"
                           xFract="0.32220101"
                           y3="5.69596"
                           yFract="0.64439524"
                           z3="2.61579"
                           zFract="0.31612563"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34963"
                           xFract="0.49208226"
                           y3="7.26916"
                           yFract="0.82237447"
                           z3="4.10871"
                           zFract="0.49654925"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77429"
                           xFract="0.31386092"
                           y3="6.19209"
                           yFract="0.70052341"
                           z3="5.61293"
                           zFract="0.6783385"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41431"
                           xFract="0.49939964"
                           y3="7.48218"
                           yFract="0.84647385"
                           z3="6.8244"
                           zFract="0.82474808"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93196"
                           xFract="0.67109439"
                           y3="8.78165"
                           yFract="0.99348546"
                           z3="0.13903"
                           zFract="0.01680217"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17505"
                           xFract="0.81172762"
                           y3="1.55895"
                           yFract="0.1763671"
                           z3="1.2171"
                           zFract="0.14708998"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07715"
                           xFract="0.68752002"
                           y3="0.10492"
                           yFract="0.01186981"
                           z3="2.83045"
                           zFract="0.3420679"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21666"
                           xFract="0.81643504"
                           y3="1.76075"
                           yFract="0.19919714"
                           z3="4.24728"
                           zFract="0.51329583"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12955"
                           xFract="0.69344814"
                           y3="8.43272"
                           yFract="0.95401032"
                           z3="5.29261"
                           zFract="0.63962692"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18869"
                           xFract="0.81327074"
                           y3="1.34846"
                           yFract="0.15255395"
                           z3="6.87192"
                           zFract="0.83049101"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88227"
                           xFract="0.66547286"
                           y3="3.03113"
                           yFract="0.34291774"
                           z3="8.15551"
                           zFract="0.9856165"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54073"
                           xFract="0.85309773"
                           y3="4.33631"
                           yFract="0.49057534"
                           z3="1.16936"
                           zFract="0.14132047"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73402"
                           xFract="0.64870104"
                           y3="3.02727"
                           yFract="0.34248105"
                           z3="2.76194"
                           zFract="0.33378828"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58832"
                           xFract="0.85848168"
                           y3="4.3951"
                           yFract="0.49722637"
                           z3="4.20907"
                           zFract="0.50867804"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89532"
                           xFract="0.66694923"
                           y3="3.1008"
                           yFract="0.35079965"
                           z3="5.58694"
                           zFract="0.67519753"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42006"
                           xFract="0.83944609"
                           y3="4.74973"
                           yFract="0.53734637"
                           z3="6.98037"
                           zFract="0.8435975"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80542"
                           xFract="0.65677867"
                           y3="5.92863"
                           yFract="0.67071766"
                           z3="0.05065"
                           zFract="0.0061212"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62486"
                           xFract="0.86261552"
                           y3="7.43035"
                           yFract="0.84061022"
                           z3="1.37714"
                           zFract="0.16643127"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.84184"
                           xFract="0.66089893"
                           y3="5.39505"
                           yFract="0.6103527"
                           z3="2.77454"
                           zFract="0.33531102"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42526"
                           xFract="0.84003438"
                           y3="7.09264"
                           yFract="0.80240442"
                           z3="3.76057"
                           zFract="0.45447554"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08263"
                           xFract="0.68813998"
                           y3="5.95806"
                           yFract="0.67404713"
                           z3="5.44603"
                           zFract="0.65816816"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4131"
                           xFract="0.83865869"
                           y3="7.37098"
                           yFract="0.83389357"
                           z3="7.09234"
                           zFract="0.85712939"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16;s20;s16s18;;s6s7s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s25s28;s28;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s40;s24s30s42;;s20s22s26s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.684">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78591"
                           xFract="0.99396741"
                           y3="0.2132"
                           yFract="0.02411974"
                           z3="0.09866"
                           zFract="0.01192334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5120"
                           xFract="0.17105556"
                           y3="1.41322"
                           yFract="0.15988038"
                           z3="1.63069"
                           zFract="0.19707351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60854"
                           xFract="0.97390119"
                           y3="0.17825"
                           yFract="0.02016578"
                           z3="2.86775"
                           zFract="0.34657571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47291"
                           xFract="0.16663323"
                           y3="1.3348"
                           yFract="0.15100857"
                           z3="4.16472"
                           zFract="0.50331822"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.50466"
                           xFract="0.96214904"
                           y3="8.80288"
                           yFract="0.99588726"
                           z3="5.14631"
                           zFract="0.62194615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46223"
                           xFract="0.16542498"
                           y3="1.30377"
                           yFract="0.14749808"
                           z3="6.78579"
                           zFract="0.82008195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21775"
                           xFract="0.02463449"
                           y3="2.73608"
                           yFract="0.30953815"
                           z3="8.12543"
                           zFract="0.98198124"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54419"
                           xFract="0.17469727"
                           y3="4.13903"
                           yFract="0.46825666"
                           z3="1.14838"
                           zFract="0.13878498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06848"
                           xFract="0.00774728"
                           y3="2.99526"
                           yFract="0.3388597"
                           z3="2.53965"
                           zFract="0.3069239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44949"
                           xFract="0.16398368"
                           y3="4.32681"
                           yFract="0.48950059"
                           z3="4.1610"
                           zFract="0.50286864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12106"
                           xFract="0.01369576"
                           y3="2.98148"
                           yFract="0.33730074"
                           z3="5.64881"
                           zFract="0.6826747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65812"
                           xFract="0.1875864"
                           y3="4.61695"
                           yFract="0.5223247"
                           z3="6.76773"
                           zFract="0.81789935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25591"
                           xFract="0.02895161"
                           y3="5.90408"
                           yFract="0.66794027"
                           z3="8.26899"
                           zFract="0.99933088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33919"
                           xFract="0.15150522"
                           y3="7.54416"
                           yFract="0.85348577"
                           z3="1.5099"
                           zFract="0.18247569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14421"
                           xFract="0.01631476"
                           y3="5.6596"
                           yFract="0.64028176"
                           z3="2.64368"
                           zFract="0.31949622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49392"
                           xFract="0.16901013"
                           y3="7.48343"
                           yFract="0.84661526"
                           z3="4.00671"
                           zFract="0.48422226"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00727"
                           xFract="0.00082247"
                           y3="6.05537"
                           yFract="0.68505601"
                           z3="5.61721"
                           zFract="0.67885575"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1184"
                           xFract="0.12652681"
                           y3="7.65408"
                           yFract="0.86592124"
                           z3="7.00526"
                           zFract="0.84660552"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.87698"
                           xFract="0.32547845"
                           y3="8.61075"
                           yFract="0.97415121"
                           z3="0.11647"
                           zFract="0.01407573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57481"
                           xFract="0.51755732"
                           y3="1.54352"
                           yFract="0.17462148"
                           z3="1.53708"
                           zFract="0.18576047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09869"
                           xFract="0.35056094"
                           y3="8.75721"
                           yFract="0.99072052"
                           z3="2.86367"
                           zFract="0.34608264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51074"
                           xFract="0.51030895"
                           y3="1.58911"
                           yFract="0.17977916"
                           z3="4.13269"
                           zFract="0.4994473"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00399"
                           xFract="0.33984734"
                           y3="8.8342"
                           yFract="0.99943055"
                           z3="5.68402"
                           zFract="0.68692993"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48147"
                           xFract="0.50699758"
                           y3="1.48425"
                           yFract="0.16791614"
                           z3="6.9591"
                           zFract="0.84102696"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83249"
                           xFract="0.32044521"
                           y3="2.59593"
                           yFract="0.2936827"
                           z3="8.2408"
                           zFract="0.99592404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24079"
                           xFract="0.47976898"
                           y3="4.2056"
                           yFract="0.47578786"
                           z3="1.19155"
                           zFract="0.14400219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98629"
                           xFract="0.3378449"
                           y3="2.94213"
                           yFract="0.332849"
                           z3="2.75976"
                           zFract="0.33352482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10304"
                           xFract="0.46418504"
                           y3="4.67057"
                           yFract="0.52839084"
                           z3="4.40915"
                           zFract="0.53285827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.75425"
                           xFract="0.31159376"
                           y3="2.91226"
                           yFract="0.32946974"
                           z3="5.5581"
                           zFract="0.67171214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35902"
                           xFract="0.49314457"
                           y3="4.55843"
                           yFract="0.51570422"
                           z3="7.02116"
                           zFract="0.84852708"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93778"
                           xFract="0.33235687"
                           y3="6.12765"
                           yFract="0.69323319"
                           z3="8.2596"
                           zFract="0.99819607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48354"
                           xFract="0.50723176"
                           y3="7.26638"
                           yFract="0.82205997"
                           z3="1.53098"
                           zFract="0.18502327"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83472"
                           xFract="0.32069749"
                           y3="5.67767"
                           yFract="0.64232606"
                           z3="2.62297"
                           zFract="0.31699336"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35408"
                           xFract="0.4925857"
                           y3="7.26957"
                           yFract="0.82242086"
                           z3="4.11057"
                           zFract="0.49677403"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75591"
                           xFract="0.31178156"
                           y3="6.20543"
                           yFract="0.70203259"
                           z3="5.60125"
                           zFract="0.67692694"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41715"
                           xFract="0.49972093"
                           y3="7.48837"
                           yFract="0.84717414"
                           z3="6.83262"
                           zFract="0.82574149"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92643"
                           xFract="0.67046877"
                           y3="8.79359"
                           yFract="0.99483626"
                           z3="0.15747"
                           zFract="0.0190307"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19006"
                           xFract="0.81342573"
                           y3="1.56217"
                           yFract="0.17673139"
                           z3="1.19873"
                           zFract="0.14486992"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07843"
                           xFract="0.68766483"
                           y3="0.10979"
                           yFract="0.01242076"
                           z3="2.82895"
                           zFract="0.34188663"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21535"
                           xFract="0.81628684"
                           y3="1.74807"
                           yFract="0.19776262"
                           z3="4.23958"
                           zFract="0.51236526"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14315"
                           xFract="0.69498673"
                           y3="8.44016"
                           yFract="0.95485202"
                           z3="5.29823"
                           zFract="0.64030611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19569"
                           xFract="0.81406267"
                           y3="1.3432"
                           yFract="0.15195888"
                           z3="6.88279"
                           zFract="0.83180468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87224"
                           xFract="0.66433815"
                           y3="3.03856"
                           yFract="0.34375831"
                           z3="8.14672"
                           zFract="0.9845542"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54211"
                           xFract="0.85325385"
                           y3="4.33807"
                           yFract="0.49077445"
                           z3="1.16472"
                           zFract="0.14075971"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73779"
                           xFract="0.64912755"
                           y3="3.02856"
                           yFract="0.34262699"
                           z3="2.76494"
                           zFract="0.33415084"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5780"
                           xFract="0.85731416"
                           y3="4.39525"
                           yFract="0.49724334"
                           z3="4.21984"
                           zFract="0.50997962"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89278"
                           xFract="0.66666188"
                           y3="3.09642"
                           yFract="0.35030413"
                           z3="5.57695"
                           zFract="0.67399021"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42319"
                           xFract="0.83980019"
                           y3="4.75369"
                           yFract="0.53779437"
                           z3="6.98642"
                           zFract="0.84432866"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80848"
                           xFract="0.65712485"
                           y3="5.93335"
                           yFract="0.67125164"
                           z3="0.05876"
                           zFract="0.00710131"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63529"
                           xFract="0.86379549"
                           y3="7.43817"
                           yFract="0.84149491"
                           z3="1.36872"
                           zFract="0.16541369"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85695"
                           xFract="0.66260836"
                           y3="5.41221"
                           yFract="0.61229404"
                           z3="2.78179"
                           zFract="0.33618721"/>
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                           id="a52"
                           x3="7.42887"
                           xFract="0.84044278"
                           y3="7.07919"
                           yFract="0.80088279"
                           z3="3.74802"
                           zFract="0.45295884"/>
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                           id="a53"
                           x3="6.09102"
                           xFract="0.68908916"
                           y3="5.96561"
                           yFract="0.67490128"
                           z3="5.46117"
                           zFract="0.65999787"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41467"
                           xFract="0.83883631"
                           y3="7.36063"
                           yFract="0.83272266"
                           z3="7.09746"
                           zFract="0.85774816"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s14;;s14s16;s20;s16s18;;s6s7s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s11s12s22s24s28;s28;s12s18s30;s19s21;s8s10s14s16s26s28s32;s21s23s28s32s33;s12s16s18s23s28s31s34;s23s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;s40;s24s30s42;;s20s22s26s38s40;s40;s22s24s28s30s40s42s43s46;s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s41s50s51;s28s34s36s41s46s48s52;s5s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.685">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79126"
                           xFract="0.99457266"
                           y3="0.20272"
                           yFract="0.02293412"
                           z3="0.09645"
                           zFract="0.01165626"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51519"
                           xFract="0.17141645"
                           y3="1.41658"
                           yFract="0.1602605"
                           z3="1.62592"
                           zFract="0.19649704"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60029"
                           xFract="0.97296785"
                           y3="0.17838"
                           yFract="0.02018048"
                           z3="2.86495"
                           zFract="0.34623733"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48793"
                           xFract="0.16833247"
                           y3="1.3328"
                           yFract="0.1507823"
                           z3="4.16882"
                           zFract="0.50381371"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49908"
                           xFract="0.96151776"
                           y3="8.80992"
                           yFract="0.99668371"
                           z3="5.16085"
                           zFract="0.62370335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45686"
                           xFract="0.16481746"
                           y3="1.30359"
                           yFract="0.14747772"
                           z3="6.78436"
                           zFract="0.81990913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22076"
                           xFract="0.02497502"
                           y3="2.73676"
                           yFract="0.30961508"
                           z3="8.12128"
                           zFract="0.9814797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55269"
                           xFract="0.1756589"
                           y3="4.13833"
                           yFract="0.46817747"
                           z3="1.14096"
                           zFract="0.13788825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06268"
                           xFract="0.00709111"
                           y3="2.99581"
                           yFract="0.33892192"
                           z3="2.54138"
                           zFract="0.30713298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44713"
                           xFract="0.16371668"
                           y3="4.31582"
                           yFract="0.48825727"
                           z3="4.16347"
                           zFract="0.50316715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11733"
                           xFract="0.01327378"
                           y3="2.9645"
                           yFract="0.33537976"
                           z3="5.63988"
                           zFract="0.68159548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67025"
                           xFract="0.18895869"
                           y3="4.61278"
                           yFract="0.52185294"
                           z3="6.77367"
                           zFract="0.81861722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26408"
                           xFract="0.02987589"
                           y3="5.90779"
                           yFract="0.66835999"
                           z3="8.26423"
                           zFract="0.99875562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33201"
                           xFract="0.15069293"
                           y3="7.5550"
                           yFract="0.85471212"
                           z3="1.51113"
                           zFract="0.18262434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13595"
                           xFract="0.01538029"
                           y3="5.65708"
                           yFract="0.63999667"
                           z3="2.65545"
                           zFract="0.32091866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49774"
                           xFract="0.16944229"
                           y3="7.48119"
                           yFract="0.84636185"
                           z3="4.00194"
                           zFract="0.48364579"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.8365"
                           xFract="0.99969075"
                           y3="6.05367"
                           yFract="0.68486368"
                           z3="5.61456"
                           zFract="0.67853549"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11639"
                           xFract="0.12629941"
                           y3="7.65813"
                           yFract="0.86637942"
                           z3="7.00834"
                           zFract="0.84697775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.87009"
                           xFract="0.32469897"
                           y3="8.60754"
                           yFract="0.97378806"
                           z3="0.12263"
                           zFract="0.01482018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56576"
                           xFract="0.51653348"
                           y3="1.5573"
                           yFract="0.17618043"
                           z3="1.52249"
                           zFract="0.18399723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11111"
                           xFract="0.35196604"
                           y3="8.74707"
                           yFract="0.98957336"
                           z3="2.85267"
                           zFract="0.34475325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51284"
                           xFract="0.51054653"
                           y3="1.57933"
                           yFract="0.17867273"
                           z3="4.12393"
                           zFract="0.49838863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00198"
                           xFract="0.33961995"
                           y3="0.01254"
                           yFract="0.00141868"
                           z3="5.68878"
                           zFract="0.68750519"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47114"
                           xFract="0.50582893"
                           y3="1.48144"
                           yFract="0.16759824"
                           z3="6.94498"
                           zFract="0.83932052"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82567"
                           xFract="0.31967365"
                           y3="2.57842"
                           yFract="0.29170176"
                           z3="8.23499"
                           zFract="0.99522188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23724"
                           xFract="0.47936736"
                           y3="4.21585"
                           yFract="0.47694746"
                           z3="1.20001"
                           zFract="0.14502461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96413"
                           xFract="0.3353379"
                           y3="2.92766"
                           yFract="0.33121198"
                           z3="2.76625"
                           zFract="0.33430915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1043"
                           xFract="0.46432759"
                           y3="4.6680"
                           yFract="0.52810009"
                           z3="4.40858"
                           zFract="0.53278939"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.76293"
                           xFract="0.31257575"
                           y3="2.90566"
                           yFract="0.32872307"
                           z3="5.54004"
                           zFract="0.66952954"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35144"
                           xFract="0.49228703"
                           y3="4.5715"
                           yFract="0.51718285"
                           z3="7.01687"
                           zFract="0.84800863"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94265"
                           xFract="0.33290783"
                           y3="6.13796"
                           yFract="0.69439958"
                           z3="8.27363"
                           zFract="0.99989163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48995"
                           xFract="0.50795694"
                           y3="7.25358"
                           yFract="0.82061188"
                           z3="1.54195"
                           zFract="0.18634903"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82132"
                           xFract="0.31918152"
                           y3="5.66038"
                           yFract="0.64037"
                           z3="2.62998"
                           zFract="0.31784054"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35932"
                           xFract="0.49317851"
                           y3="7.26928"
                           yFract="0.82238805"
                           z3="4.11244"
                           zFract="0.49700003"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73762"
                           xFract="0.30971237"
                           y3="6.2194"
                           yFract="0.70361305"
                           z3="5.58947"
                           zFract="0.67550329"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42173"
                           xFract="0.50023908"
                           y3="7.4937"
                           yFract="0.84777713"
                           z3="6.84154"
                           zFract="0.8268195"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91974"
                           xFract="0.66971192"
                           y3="8.8045"
                           yFract="0.99607053"
                           z3="0.17537"
                           zFract="0.02119396"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20591"
                           xFract="0.81521888"
                           y3="1.56677"
                           yFract="0.17725179"
                           z3="1.18174"
                           zFract="0.14281663"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07894"
                           xFract="0.68772253"
                           y3="0.11382"
                           yFract="0.01287668"
                           z3="2.82723"
                           zFract="0.34167876"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21468"
                           xFract="0.81621104"
                           y3="1.73556"
                           yFract="0.19634734"
                           z3="4.23144"
                           zFract="0.51138152"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.15557"
                           xFract="0.69639183"
                           y3="8.44891"
                           yFract="0.95584193"
                           z3="5.30425"
                           zFract="0.64103365"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20299"
                           xFract="0.81488853"
                           y3="1.33834"
                           yFract="0.15140906"
                           z3="6.89285"
                           zFract="0.83302046"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86265"
                           xFract="0.66325321"
                           y3="3.04629"
                           yFract="0.34463282"
                           z3="8.13791"
                           zFract="0.98348949"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54265"
                           xFract="0.85331494"
                           y3="4.34005"
                           yFract="0.49099846"
                           z3="1.1602"
                           zFract="0.14021346"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74312"
                           xFract="0.64973055"
                           y3="3.03124"
                           yFract="0.34293019"
                           z3="2.76845"
                           zFract="0.33457503"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56746"
                           xFract="0.85612174"
                           y3="4.39509"
                           yFract="0.49722524"
                           z3="4.23036"
                           zFract="0.511251"/>
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                           id="a47"
                           x3="5.8896"
                           xFract="0.66630212"
                           y3="3.09312"
                           yFract="0.34993079"
                           z3="5.56756"
                           zFract="0.67285541"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42636"
                           xFract="0.84015882"
                           y3="4.75558"
                           yFract="0.53800819"
                           z3="6.99235"
                           zFract="0.84504531"/>
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                           id="a49"
                           x3="5.81183"
                           xFract="0.65750384"
                           y3="5.93817"
                           yFract="0.67179694"
                           z3="0.06742"
                           zFract="0.0081479"/>
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                           id="a50"
                           x3="7.64439"
                           xFract="0.86482499"
                           y3="7.44458"
                           yFract="0.84222009"
                           z3="1.36016"
                           zFract="0.16437919"/>
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                           x3="5.87174"
                           xFract="0.66428158"
                           y3="5.43062"
                           yFract="0.6143768"
                           z3="2.78852"
                           zFract="0.33700054"/>
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                           id="a52"
                           x3="7.43233"
                           xFract="0.84083422"
                           y3="7.06533"
                           yFract="0.79931478"
                           z3="3.73608"
                           zFract="0.45151586"/>
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                           id="a53"
                           x3="6.09823"
                           xFract="0.68990484"
                           y3="5.97283"
                           yFract="0.67571809"
                           z3="5.47625"
                           zFract="0.66182033"/>
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                           id="a54"
                           x3="7.41616"
                           xFract="0.83900488"
                           y3="7.35063"
                           yFract="0.83159134"
                           z3="7.10247"
                           zFract="0.85835363"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16;s20;s4s6s22;s23;s6s7s24;s8;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s28;s28;s12s13s30;s19s21;s8s10s14s15s16s26s28s32;s21s28s32s33;s12s16s18s28s34;s31s35;s32;s1s3s20;s3s20s22s38;s3s39;s5s34s36;;s24s30s42;;s20s22s26s38s40;s17s40;s22s24s28s30s40s42s43s46;s17s43s47;s26s32s44;s37;s26s28s32s44s45s46;s5s17s41s50s51;s28s34s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.686">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79658"
                           xFract="0.99517452"
                           y3="0.19309"
                           yFract="0.02184465"
                           z3="0.09453"
                           zFract="0.01142422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51862"
                           xFract="0.17180449"
                           y3="1.41881"
                           yFract="0.16051279"
                           z3="1.62041"
                           zFract="0.19583114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59256"
                           xFract="0.97209334"
                           y3="0.17922"
                           yFract="0.02027551"
                           z3="2.86092"
                           zFract="0.34575029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50293"
                           xFract="0.17002945"
                           y3="1.33121"
                           yFract="0.15060242"
                           z3="4.17283"
                           zFract="0.50429833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49483"
                           xFract="0.96103695"
                           y3="8.81646"
                           yFract="0.99742359"
                           z3="5.17753"
                           zFract="0.62571917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45096"
                           xFract="0.16414998"
                           y3="1.30265"
                           yFract="0.14737138"
                           z3="6.78269"
                           zFract="0.81970731"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22227"
                           xFract="0.02514585"
                           y3="2.7380"
                           yFract="0.30975537"
                           z3="8.11723"
                           zFract="0.98099025"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56172"
                           xFract="0.17668048"
                           y3="4.13937"
                           yFract="0.46829513"
                           z3="1.13384"
                           zFract="0.13702778"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05594"
                           xFract="0.0063286"
                           y3="2.99567"
                           yFract="0.33890608"
                           z3="2.54483"
                           zFract="0.30754992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4447"
                           xFract="0.16344177"
                           y3="4.30562"
                           yFract="0.48710332"
                           z3="4.16605"
                           zFract="0.50347895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11282"
                           xFract="0.01276355"
                           y3="2.94724"
                           yFract="0.3334271"
                           z3="5.63103"
                           zFract="0.68052593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68161"
                           xFract="0.19024387"
                           y3="4.60725"
                           yFract="0.52122732"
                           z3="6.7808"
                           zFract="0.8194789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27196"
                           xFract="0.03076737"
                           y3="5.91105"
                           yFract="0.6687288"
                           z3="8.26043"
                           zFract="0.99829638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32488"
                           xFract="0.1498863"
                           y3="7.56519"
                           yFract="0.85586493"
                           z3="1.51285"
                           zFract="0.18283221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12829"
                           xFract="0.0145137"
                           y3="5.65472"
                           yFract="0.63972968"
                           z3="2.6666"
                           zFract="0.32226617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50065"
                           xFract="0.16977151"
                           y3="7.47869"
                           yFract="0.84607902"
                           z3="3.9975"
                           zFract="0.4831092"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82715"
                           xFract="0.99863297"
                           y3="6.05191"
                           yFract="0.68466457"
                           z3="5.61055"
                           zFract="0.67805087"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11594"
                           xFract="0.1262485"
                           y3="7.66195"
                           yFract="0.86681158"
                           z3="7.00985"
                           zFract="0.84716024"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86436"
                           xFract="0.32405072"
                           y3="8.60616"
                           yFract="0.97363193"
                           z3="0.12856"
                           zFract="0.01553684"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55555"
                           xFract="0.5153784"
                           y3="1.56983"
                           yFract="0.17759798"
                           z3="1.50648"
                           zFract="0.18206238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12345"
                           xFract="0.35336209"
                           y3="8.73834"
                           yFract="0.98858572"
                           z3="2.84093"
                           zFract="0.34333444"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51444"
                           xFract="0.51072754"
                           y3="1.56859"
                           yFract="0.17745769"
                           z3="4.11653"
                           zFract="0.49749432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99991"
                           xFract="0.33938576"
                           y3="0.02992"
                           yFract="0.00338491"
                           z3="5.69166"
                           zFract="0.68785324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46135"
                           xFract="0.50472137"
                           y3="1.47783"
                           yFract="0.16718984"
                           z3="6.93028"
                           zFract="0.83754398"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81965"
                           xFract="0.31899259"
                           y3="2.56146"
                           yFract="0.28978305"
                           z3="8.22883"
                           zFract="0.99447743"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2338"
                           xFract="0.47897818"
                           y3="4.2270"
                           yFract="0.47820889"
                           z3="1.20849"
                           zFract="0.14604944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94201"
                           xFract="0.33283542"
                           y3="2.91346"
                           yFract="0.3296055"
                           z3="2.77372"
                           zFract="0.33521192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1065"
                           xFract="0.46457648"
                           y3="4.66448"
                           yFract="0.52770186"
                           z3="4.4079"
                           zFract="0.53270721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.77321"
                           xFract="0.31373874"
                           y3="2.89844"
                           yFract="0.32790626"
                           z3="5.52228"
                           zFract="0.66738319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34323"
                           xFract="0.49135822"
                           y3="4.58424"
                           yFract="0.51862415"
                           z3="7.01124"
                           zFract="0.84732822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9469"
                           xFract="0.33338864"
                           y3="6.14781"
                           yFract="0.69551393"
                           z3="0.01347"
                           zFract="0.00162789"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4966"
                           xFract="0.50870927"
                           y3="7.24101"
                           yFract="0.81918981"
                           z3="1.55326"
                           zFract="0.18771587"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80784"
                           xFract="0.3176565"
                           y3="5.64421"
                           yFract="0.63854066"
                           z3="2.63681"
                           zFract="0.31866596"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36536"
                           xFract="0.49386183"
                           y3="7.26829"
                           yFract="0.82227605"
                           z3="4.11441"
                           zFract="0.49723811"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71955"
                           xFract="0.30766808"
                           y3="6.23388"
                           yFract="0.7052512"
                           z3="5.57774"
                           zFract="0.67408569"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42789"
                           xFract="0.50093597"
                           y3="7.49821"
                           yFract="0.84828735"
                           z3="6.85104"
                           zFract="0.8279676"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91191"
                           xFract="0.66882609"
                           y3="8.81429"
                           yFract="0.99717809"
                           z3="0.19261"
                           zFract="0.02327746"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22248"
                           xFract="0.81709347"
                           y3="1.57283"
                           yFract="0.17793737"
                           z3="1.16624"
                           zFract="0.14094341"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07866"
                           xFract="0.68769085"
                           y3="0.1170"
                           yFract="0.01323644"
                           z3="2.82518"
                           zFract="0.34143101"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21463"
                           xFract="0.81620539"
                           y3="1.72336"
                           yFract="0.19496713"
                           z3="4.22293"
                           zFract="0.51035306"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.1667"
                           xFract="0.69765099"
                           y3="8.45885"
                           yFract="0.95696646"
                           z3="5.31061"
                           zFract="0.64180227"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21051"
                           xFract="0.81573928"
                           y3="1.33397"
                           yFract="0.15091467"
                           z3="6.90208"
                           zFract="0.83413593"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85349"
                           xFract="0.66221692"
                           y3="3.05425"
                           yFract="0.34553335"
                           z3="8.12909"
                           zFract="0.98242357"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54235"
                           xFract="0.853281"
                           y3="4.34224"
                           yFract="0.49124621"
                           z3="1.15582"
                           zFract="0.13968412"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74994"
                           xFract="0.65050211"
                           y3="3.0353"
                           yFract="0.3433895"
                           z3="2.77238"
                           zFract="0.33504998"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55675"
                           xFract="0.8549101"
                           y3="4.39456"
                           yFract="0.49716528"
                           z3="4.24064"
                           zFract="0.51249336"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8858"
                           xFract="0.66587222"
                           y3="3.09086"
                           yFract="0.34967512"
                           z3="5.55879"
                           zFract="0.67179553"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42956"
                           xFract="0.84052084"
                           y3="4.75534"
                           yFract="0.53798104"
                           z3="6.99814"
                           zFract="0.84574505"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81546"
                           xFract="0.65791451"
                           y3="5.94302"
                           yFract="0.67234563"
                           z3="0.07657"
                           zFract="0.0092537"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65208"
                           xFract="0.86569497"
                           y3="7.4495"
                           yFract="0.8427767"
                           z3="1.35154"
                           zFract="0.16333744"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8861"
                           xFract="0.66590616"
                           y3="5.45007"
                           yFract="0.61657722"
                           z3="2.79469"
                           zFract="0.33774621"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43555"
                           xFract="0.8411985"
                           y3="7.05137"
                           yFract="0.79773546"
                           z3="3.72494"
                           zFract="0.45016956"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10419"
                           xFract="0.69057911"
                           y3="5.97976"
                           yFract="0.6765021"
                           z3="5.49119"
                           zFract="0.66362587"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41752"
                           xFract="0.83915873"
                           y3="7.34111"
                           yFract="0.83051432"
                           z3="7.1074"
                           zFract="0.85894943"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.687">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.80185"
                           xFract="0.99577073"
                           y3="0.18447"
                           yFract="0.02086946"
                           z3="0.09291"
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                     <atom elementType="Cu"
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                           y3="1.41983"
                           yFract="0.16062818"
                           z3="1.61424"
                           zFract="0.19508548"/>
                     <atom elementType="Cu"
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                           x3="8.58546"
                           xFract="0.9712901"
                           y3="0.18078"
                           yFract="0.020452"
                           z3="2.85588"
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                     <atom elementType="Cu"
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                           x3="1.51773"
                           xFract="0.1717038"
                           y3="1.32987"
                           yFract="0.15045083"
                           z3="4.17661"
                           zFract="0.50475516"/>
                     <atom elementType="Cu"
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                           x3="8.49207"
                           xFract="0.96072471"
                           y3="8.82242"
                           yFract="0.99809786"
                           z3="5.1961"
                           zFract="0.62796341"/>
                     <atom elementType="Cu"
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                           x3="1.44448"
                           xFract="0.16341688"
                           y3="1.30096"
                           yFract="0.14718018"
                           z3="6.78075"
                           zFract="0.81947285"/>
                     <atom elementType="Cu"
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                           x3="0.22231"
                           xFract="0.02515037"
                           y3="2.73985"
                           yFract="0.30996466"
                           z3="8.11329"
                           zFract="0.98051409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.57116"
                           xFract="0.17774844"
                           y3="4.14205"
                           yFract="0.46859832"
                           z3="1.12704"
                           zFract="0.13620598"/>
                     <atom elementType="Cu"
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                           x3="0.04836"
                           xFract="0.00547106"
                           y3="2.99487"
                           yFract="0.33881558"
                           z3="2.54989"
                           zFract="0.30816143"/>
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                           x3="1.44212"
                           xFract="0.16314989"
                           y3="4.29625"
                           yFract="0.48604328"
                           z3="4.1688"
                           zFract="0.50381129"/>
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                           id="a11"
                           x3="0.10753"
                           xFract="0.01216508"
                           y3="2.92977"
                           yFract="0.33145069"
                           z3="5.62228"
                           zFract="0.67946847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69223"
                           xFract="0.19144533"
                           y3="4.60037"
                           yFract="0.52044897"
                           z3="6.78898"
                           zFract="0.82046747"/>
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                           xFract="0.03162718"
                           y3="5.9138"
                           yFract="0.66903991"
                           z3="8.25766"
                           zFract="0.99796161"/>
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                           xFract="0.14908759"
                           y3="7.57462"
                           yFract="0.85693177"
                           z3="1.51514"
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                           xFract="0.0137297"
                           y3="5.65242"
                           yFract="0.63946947"
                           z3="2.67702"
                           zFract="0.32352545"/>
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                           y3="7.47607"
                           yFract="0.84578261"
                           z3="3.99333"
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                           z3="5.60523"
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                           y3="7.66544"
                           yFract="0.86720642"
                           z3="7.00965"
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                           xFract="0.32354389"
                           y3="8.60663"
                           yFract="0.97368511"
                           z3="0.13425"
                           zFract="0.01622449"/>
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                           y3="1.5812"
                           yFract="0.17888429"
                           z3="1.48923"
                           zFract="0.17997767"/>
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                           xFract="0.35473777"
                           y3="8.73106"
                           yFract="0.98776212"
                           z3="2.82848"
                           zFract="0.34182982"/>
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                           xFract="0.51085538"
                           y3="1.55695"
                           yFract="0.17614084"
                           z3="4.11044"
                           zFract="0.49675832"/>
                     <atom elementType="Cu"
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                           xFract="0.33915724"
                           y3="0.04683"
                           yFract="0.00529797"
                           z3="5.69264"
                           zFract="0.68797168"/>
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                           xFract="0.50369526"
                           y3="1.47348"
                           yFract="0.16669771"
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                           y3="2.54521"
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                           zFract="0.99369309"/>
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                           y3="4.2389"
                           yFract="0.47955516"
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                           zFract="0.14707669"/>
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                           xFract="0.33036236"
                           y3="2.89967"
                           yFract="0.32804541"
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                           zFract="0.33622467"/>
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                           z3="5.50496"
                           zFract="0.66529002"/>
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                           xFract="0.49036152"
                           y3="4.59665"
                           yFract="0.52002812"
                           z3="7.00433"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16;s20;s4s6s22;s23;s6s7s24;s8s20;s2s4s8s10s20s22s26;s27;s4s6s10s11s12s22s24s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s32;s1s3;s3s20s22s38;s3s39;s5s34s36;;s24s30s42;;s20s22s26s38s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s37s49;s26s28s32s44s45s46;s5s17s41s50s51;s28s34s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.688">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80706"
                           xFract="0.99636015"
                           y3="0.1770"
                           yFract="0.02002436"
                           z3="0.09158"
                           zFract="0.0110677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52561"
                           xFract="0.17259528"
                           y3="1.4196"
                           yFract="0.16060216"
                           z3="1.60749"
                           zFract="0.19426972"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57906"
                           xFract="0.97056606"
                           y3="0.18306"
                           yFract="0.02070994"
                           z3="2.85004"
                           zFract="0.34443541"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53215"
                           xFract="0.17333517"
                           y3="1.32863"
                           yFract="0.15031054"
                           z3="4.18004"
                           zFract="0.50516968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49095"
                           xFract="0.960598"
                           y3="8.82776"
                           yFract="0.99870198"
                           z3="5.21627"
                           zFract="0.63040101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4374"
                           xFract="0.16261591"
                           y3="1.29859"
                           yFract="0.14691206"
                           z3="6.77853"
                           zFract="0.81920456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2209"
                           xFract="0.02499085"
                           y3="2.74237"
                           yFract="0.31024975"
                           z3="8.10948"
                           zFract="0.98005364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58091"
                           xFract="0.17885148"
                           y3="4.14625"
                           yFract="0.46907348"
                           z3="1.1206"
                           zFract="0.13542769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04005"
                           xFract="0.00453094"
                           y3="2.99345"
                           yFract="0.33865493"
                           z3="2.55647"
                           zFract="0.30895664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43931"
                           xFract="0.16283199"
                           y3="4.28776"
                           yFract="0.48508278"
                           z3="4.17177"
                           zFract="0.50417023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1015"
                           xFract="0.0114829"
                           y3="2.91218"
                           yFract="0.32946069"
                           z3="5.61366"
                           zFract="0.67842672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70216"
                           xFract="0.19256873"
                           y3="4.59219"
                           yFract="0.51952355"
                           z3="6.79804"
                           zFract="0.8215624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28691"
                           xFract="0.0324587"
                           y3="5.91598"
                           yFract="0.66928654"
                           z3="8.25592"
                           zFract="0.99775133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31088"
                           xFract="0.14830245"
                           y3="7.5832"
                           yFract="0.85790244"
                           z3="1.51807"
                           zFract="0.18346306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1153"
                           xFract="0.01304412"
                           y3="5.65007"
                           yFract="0.63920361"
                           z3="2.68657"
                           zFract="0.3246796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50342"
                           xFract="0.17008488"
                           y3="7.47351"
                           yFract="0.84549299"
                           z3="3.98931"
                           zFract="0.48211942"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81089"
                           xFract="0.99679344"
                           y3="6.04821"
                           yFract="0.68424598"
                           z3="5.59866"
                           zFract="0.67661393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11989"
                           xFract="0.12669537"
                           y3="7.6685"
                           yFract="0.8675526"
                           z3="7.00765"
                           zFract="0.84689436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8567"
                           xFract="0.32318413"
                           y3="8.60896"
                           yFract="0.9739487"
                           z3="0.13964"
                           zFract="0.01687589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53225"
                           xFract="0.51274242"
                           y3="1.59155"
                           yFract="0.1800552"
                           z3="1.47096"
                           zFract="0.17776968"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14752"
                           xFract="0.35608517"
                           y3="8.72522"
                           yFract="0.98710143"
                           z3="2.8154"
                           zFract="0.34024907"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51626"
                           xFract="0.51093344"
                           y3="1.54448"
                           yFract="0.17473008"
                           z3="4.10558"
                           zFract="0.49617098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99601"
                           xFract="0.33894455"
                           y3="0.06298"
                           yFract="0.00712505"
                           z3="5.69172"
                           zFract="0.68786049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44411"
                           xFract="0.50277097"
                           y3="1.46847"
                           yFract="0.16613092"
                           z3="6.89955"
                           zFract="0.83383017"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81027"
                           xFract="0.31793141"
                           y3="2.52981"
                           yFract="0.28620242"
                           z3="8.21554"
                           zFract="0.99287129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22723"
                           xFract="0.47823491"
                           y3="4.25142"
                           yFract="0.48097157"
                           z3="1.22552"
                           zFract="0.14810757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89875"
                           xFract="0.32794133"
                           y3="2.8864"
                           yFract="0.32654415"
                           z3="2.79129"
                           zFract="0.33733531"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11366"
                           xFract="0.46538651"
                           y3="4.65505"
                           yFract="0.52663503"
                           z3="4.40625"
                           zFract="0.5325078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.79836"
                           xFract="0.31658401"
                           y3="2.88232"
                           yFract="0.32608257"
                           z3="5.48823"
                           zFract="0.66326815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32507"
                           xFract="0.48930374"
                           y3="4.60878"
                           yFract="0.52140041"
                           z3="6.99624"
                           zFract="0.84551543"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9534"
                           xFract="0.33412399"
                           y3="6.16599"
                           yFract="0.69757067"
                           z3="0.04293"
                           zFract="0.00518821"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51052"
                           xFract="0.51028406"
                           y3="7.21663"
                           yFract="0.81643165"
                           z3="1.57687"
                           zFract="0.19056921"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78076"
                           xFract="0.31459289"
                           y3="5.61571"
                           yFract="0.6353164"
                           z3="2.65004"
                           zFract="0.32026484"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37984"
                           xFract="0.49549998"
                           y3="7.26431"
                           yFract="0.82182578"
                           z3="4.11896"
                           zFract="0.49778799"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68458"
                           xFract="0.30371185"
                           y3="6.26372"
                           yFract="0.70862705"
                           z3="5.55499"
                           zFract="0.67133628"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4444"
                           xFract="0.50280378"
                           y3="7.50496"
                           yFract="0.849051"
                           z3="6.87126"
                           zFract="0.83041124"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89293"
                           xFract="0.66667885"
                           y3="8.83028"
                           yFract="0.99898707"
                           z3="0.22476"
                           zFract="0.02716288"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2572"
                           xFract="0.82102142"
                           y3="1.58946"
                           yFract="0.17981876"
                           z3="1.14001"
                           zFract="0.13777344"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07571"
                           xFract="0.68735711"
                           y3="0.12075"
                           yFract="0.01366069"
                           z3="2.8198"
                           zFract="0.34078082"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21618"
                           xFract="0.81638074"
                           y3="1.70039"
                           yFract="0.19236849"
                           z3="4.20508"
                           zFract="0.50819584"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18466"
                           xFract="0.69968284"
                           y3="8.48178"
                           yFract="0.95956058"
                           z3="5.32406"
                           zFract="0.64342774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22578"
                           xFract="0.81746681"
                           y3="1.32687"
                           yFract="0.15011143"
                           z3="6.91797"
                           zFract="0.83605628"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8364"
                           xFract="0.6602835"
                           y3="3.07069"
                           yFract="0.34739324"
                           z3="8.1115"
                           zFract="0.98029776"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53938"
                           xFract="0.852945"
                           y3="4.34721"
                           yFract="0.49180848"
                           z3="1.14764"
                           zFract="0.13869555"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76757"
                           xFract="0.65249662"
                           y3="3.04734"
                           yFract="0.34475161"
                           z3="2.78111"
                           zFract="0.33610503"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53504"
                           xFract="0.85245401"
                           y3="4.39224"
                           yFract="0.49690281"
                           z3="4.26041"
                           zFract="0.51488262"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87638"
                           xFract="0.66480651"
                           y3="3.08913"
                           yFract="0.3494794"
                           z3="5.5433"
                           zFract="0.66992352"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43604"
                           xFract="0.84125394"
                           y3="4.74832"
                           yFract="0.53718685"
                           z3="7.00927"
                           zFract="0.84709014"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82352"
                           xFract="0.65882636"
                           y3="5.95239"
                           yFract="0.67340567"
                           z3="0.09608"
                           zFract="0.01161154"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66284"
                           xFract="0.86691227"
                           y3="7.45455"
                           yFract="0.84334801"
                           z3="1.33446"
                           zFract="0.16127327"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9131"
                           xFract="0.66896072"
                           y3="5.49121"
                           yFract="0.62123147"
                           z3="2.80507"
                           zFract="0.33900066"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44112"
                           xFract="0.84182865"
                           y3="7.02447"
                           yFract="0.79469221"
                           z3="3.70584"
                           zFract="0.44786127"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11217"
                           xFract="0.6914819"
                           y3="5.99279"
                           yFract="0.67797621"
                           z3="5.52035"
                           zFract="0.66714994"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41965"
                           xFract="0.83939971"
                           y3="7.32398"
                           yFract="0.82857637"
                           z3="7.11715"
                           zFract="0.86012775"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16;s20;s4s6s22;s23;s6s7s24;s8s20;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s32;s1s3;s3s20s22s38;s3s39;s5s34s36;;s24s30s42;;s20s22s26s38s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s37s49;s26s28s32s34s44s45s46;s5s17s41s50s51;s28s34s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.689">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81218"
                           xFract="0.99693938"
                           y3="0.17078"
                           yFract="0.01932068"
                           z3="0.09053"
                           zFract="0.01094081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52884"
                           xFract="0.1729607"
                           y3="1.41808"
                           yFract="0.1604302"
                           z3="1.6002"
                           zFract="0.19338871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57344"
                           xFract="0.96993025"
                           y3="0.18605"
                           yFract="0.02104821"
                           z3="2.8436"
                           zFract="0.34365712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5460"
                           xFract="0.17490204"
                           y3="1.32733"
                           yFract="0.15016347"
                           z3="4.18299"
                           zFract="0.5055262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49159"
                           xFract="0.9606704"
                           y3="8.83246"
                           yFract="0.9992337"
                           z3="5.2378"
                           zFract="0.63300297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42972"
                           xFract="0.16174706"
                           y3="1.29557"
                           yFract="0.1465704"
                           z3="6.77602"
                           zFract="0.81890122"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21813"
                           xFract="0.02467748"
                           y3="2.74561"
                           yFract="0.3106163"
                           z3="8.10581"
                           zFract="0.97961011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59085"
                           xFract="0.17997601"
                           y3="4.15181"
                           yFract="0.46970249"
                           z3="1.11454"
                           zFract="0.13469532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03112"
                           xFract="0.00352067"
                           y3="2.99145"
                           yFract="0.33842867"
                           z3="2.56446"
                           zFract="0.30992226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43622"
                           xFract="0.16248241"
                           y3="4.28016"
                           yFract="0.48422298"
                           z3="4.17505"
                           zFract="0.50456663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09473"
                           xFract="0.01071699"
                           y3="2.89452"
                           yFract="0.32746278"
                           z3="5.60519"
                           zFract="0.6774031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71144"
                           xFract="0.1936186"
                           y3="4.58276"
                           yFract="0.51845672"
                           z3="6.80782"
                           zFract="0.82274434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29401"
                           xFract="0.03326193"
                           y3="5.91757"
                           yFract="0.66946642"
                           z3="8.25521"
                           zFract="0.99766552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30409"
                           xFract="0.14753429"
                           y3="7.59084"
                           yFract="0.85876677"
                           z3="1.52166"
                           zFract="0.18389692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11021"
                           xFract="0.01246828"
                           y3="5.64755"
                           yFract="0.63891852"
                           z3="2.69516"
                           zFract="0.32571772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50311"
                           xFract="0.17004981"
                           y3="7.47116"
                           yFract="0.84522713"
                           z3="3.98534"
                           zFract="0.48163963"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80416"
                           xFract="0.99603207"
                           y3="6.04629"
                           yFract="0.68402877"
                           z3="5.59093"
                           zFract="0.67567974"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12436"
                           xFract="0.12720107"
                           y3="7.67105"
                           yFract="0.86784109"
                           z3="7.00377"
                           zFract="0.84642545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8549"
                           xFract="0.32298049"
                           y3="8.61313"
                           yFract="0.97442046"
                           z3="0.1447"
                           zFract="0.01748741"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51942"
                           xFract="0.51129094"
                           y3="1.60101"
                           yFract="0.18112543"
                           z3="1.45189"
                           zFract="0.17546502"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15909"
                           xFract="0.35739411"
                           y3="8.72084"
                           yFract="0.98660591"
                           z3="2.80174"
                           zFract="0.33859822"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51657"
                           xFract="0.51096851"
                           y3="1.53125"
                           yFract="0.17323335"
                           z3="4.10188"
                           zFract="0.49572382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99439"
                           xFract="0.33876127"
                           y3="0.07807"
                           yFract="0.00883221"
                           z3="5.68891"
                           zFract="0.6875209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4370"
                           xFract="0.5019666"
                           y3="1.46289"
                           yFract="0.16549964"
                           z3="6.88375"
                           zFract="0.8319207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80699"
                           xFract="0.31756034"
                           y3="2.51541"
                           yFract="0.28457332"
                           z3="8.20842"
                           zFract="0.99201082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22411"
                           xFract="0.47788193"
                           y3="4.26442"
                           yFract="0.48244228"
                           z3="1.23407"
                           zFract="0.14914086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87804"
                           xFract="0.32559837"
                           y3="2.87377"
                           yFract="0.32511529"
                           z3="2.8012"
                           zFract="0.33853296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11859"
                           xFract="0.46594425"
                           y3="4.64937"
                           yFract="0.52599244"
                           z3="4.40527"
                           zFract="0.53238936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.81312"
                           xFract="0.31825384"
                           y3="2.87357"
                           yFract="0.32509267"
                           z3="5.47223"
                           zFract="0.6613345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31523"
                           xFract="0.48819052"
                           y3="4.62065"
                           yFract="0.52274329"
                           z3="6.98705"
                           zFract="0.84440479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95557"
                           xFract="0.33436949"
                           y3="6.17423"
                           yFract="0.69850287"
                           z3="0.05785"
                           zFract="0.00699134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51774"
                           xFract="0.51110088"
                           y3="7.20485"
                           yFract="0.81509896"
                           z3="1.58915"
                           zFract="0.19205328"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76724"
                           xFract="0.31306334"
                           y3="5.60357"
                           yFract="0.63394298"
                           z3="2.6565"
                           zFract="0.32104555"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38825"
                           xFract="0.49645142"
                           y3="7.26138"
                           yFract="0.82149431"
                           z3="4.12167"
                           zFract="0.4981155"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66792"
                           xFract="0.30182708"
                           y3="6.27868"
                           yFract="0.71031951"
                           z3="5.54428"
                           zFract="0.67004195"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45443"
                           xFract="0.50393849"
                           y3="7.50733"
                           yFract="0.84931912"
                           z3="6.88174"
                           zFract="0.83167778"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88192"
                           xFract="0.66543326"
                           y3="8.83647"
                           yFract="0.99968736"
                           z3="0.23955"
                           zFract="0.0289503"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27502"
                           xFract="0.82303743"
                           y3="1.60003"
                           yFract="0.18101456"
                           z3="1.1294"
                           zFract="0.13649119"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07302"
                           xFract="0.68705279"
                           y3="0.12129"
                           yFract="0.01372178"
                           z3="2.81631"
                           zFract="0.34035905"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21769"
                           xFract="0.81655157"
                           y3="1.68986"
                           yFract="0.19117721"
                           z3="4.19592"
                           zFract="0.50708882"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19131"
                           xFract="0.70043517"
                           y3="8.49453"
                           yFract="0.96100301"
                           z3="5.33103"
                           zFract="0.64427008"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23332"
                           xFract="0.81831982"
                           y3="1.32425"
                           yFract="0.14981503"
                           z3="6.92464"
                           zFract="0.83686237"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82842"
                           xFract="0.6593807"
                           y3="3.07904"
                           yFract="0.3483379"
                           z3="8.10276"
                           zFract="0.97924151"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53677"
                           xFract="0.85264972"
                           y3="4.34995"
                           yFract="0.49211846"
                           z3="1.14394"
                           zFract="0.13824839"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77809"
                           xFract="0.65368677"
                           y3="3.05514"
                           yFract="0.34563404"
                           z3="2.78571"
                           zFract="0.33666095"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52413"
                           xFract="0.85121974"
                           y3="4.39041"
                           yFract="0.49669578"
                           z3="4.26988"
                           zFract="0.5160271"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87079"
                           xFract="0.66417411"
                           y3="3.0895"
                           yFract="0.34952126"
                           z3="5.5366"
                           zFract="0.6691138"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43934"
                           xFract="0.84162727"
                           y3="4.74155"
                           yFract="0.53642095"
                           z3="7.01454"
                           zFract="0.84772704"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82792"
                           xFract="0.65932414"
                           y3="5.95673"
                           yFract="0.67389667"
                           z3="0.10628"
                           zFract="0.01284424"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66577"
                           xFract="0.86724375"
                           y3="7.45455"
                           yFract="0.84334801"
                           z3="1.32617"
                           zFract="0.1602714"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92547"
                           xFract="0.67036016"
                           y3="5.51243"
                           yFract="0.62363213"
                           z3="2.80914"
                           zFract="0.33949253"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44341"
                           xFract="0.84208772"
                           y3="7.01226"
                           yFract="0.79331087"
                           z3="3.69828"
                           zFract="0.44694762"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11412"
                           xFract="0.69170251"
                           y3="5.99891"
                           yFract="0.67866857"
                           z3="5.53446"
                           zFract="0.66885518"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42038"
                           xFract="0.83948229"
                           y3="7.31656"
                           yFract="0.82773693"
                           z3="7.12199"
                           zFract="0.86071268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16s19;s20;s4s6s22;s23;s6s7s24;s8s20;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s32;s1s3;s3s20s22s38;s3s39;s5s34s36;;s24s30s42;;s20s22s26s38s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s37s49;s26s28s32s34s44s45s46;s5s17s41s46s50s51;s28s34s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.690">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8172"
                           xFract="0.99750731"
                           y3="0.16586"
                           yFract="0.01876407"
                           z3="0.08974"
                           zFract="0.01084533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53171"
                           xFract="0.17328539"
                           y3="1.41528"
                           yFract="0.16011343"
                           z3="1.59246"
                           zFract="0.1924533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56865"
                           xFract="0.96938835"
                           y3="0.18971"
                           yFract="0.02146227"
                           z3="2.83674"
                           zFract="0.34282807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55907"
                           xFract="0.17638068"
                           y3="1.32583"
                           yFract="0.14999377"
                           z3="4.18538"
                           zFract="0.50581503"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49406"
                           xFract="0.96094984"
                           y3="8.8365"
                           yFract="0.99969075"
                           z3="5.2604"
                           zFract="0.63573425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42142"
                           xFract="0.16080806"
                           y3="1.29196"
                           yFract="0.14616199"
                           z3="6.77321"
                           zFract="0.81856162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21409"
                           xFract="0.02422043"
                           y3="2.74965"
                           yFract="0.31107335"
                           z3="8.10227"
                           zFract="0.97918229"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60088"
                           xFract="0.18111073"
                           y3="4.15856"
                           yFract="0.47046613"
                           z3="1.10886"
                           zFract="0.13400887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02168"
                           xFract="0.0024527"
                           y3="2.98891"
                           yFract="0.33814131"
                           z3="2.57375"
                           zFract="0.31104498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43279"
                           xFract="0.16209437"
                           y3="4.27345"
                           yFract="0.48346387"
                           z3="4.17873"
                           zFract="0.50501136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08725"
                           xFract="0.00987077"
                           y3="2.87687"
                           yFract="0.325466"
                           z3="5.59686"
                           zFract="0.67639639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72012"
                           xFract="0.19460058"
                           y3="4.57217"
                           yFract="0.51725865"
                           z3="6.81815"
                           zFract="0.82399275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30086"
                           xFract="0.03403689"
                           y3="5.91856"
                           yFract="0.66957842"
                           z3="8.25551"
                           zFract="0.99770178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29751"
                           xFract="0.14678988"
                           y3="7.59747"
                           yFract="0.85951683"
                           z3="1.52594"
                           zFract="0.18441417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10621"
                           xFract="0.01201575"
                           y3="5.64475"
                           yFract="0.63860175"
                           z3="2.70269"
                           zFract="0.32662775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50157"
                           xFract="0.16987559"
                           y3="7.46921"
                           yFract="0.84500653"
                           z3="3.98129"
                           zFract="0.48115018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79847"
                           xFract="0.99538834"
                           y3="6.04432"
                           yFract="0.6838059"
                           z3="5.58214"
                           zFract="0.67461744"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1305"
                           xFract="0.1278957"
                           y3="7.67298"
                           yFract="0.86805943"
                           z3="6.99799"
                           zFract="0.84572692"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.85448"
                           xFract="0.32293298"
                           y3="8.61909"
                           yFract="0.97509473"
                           z3="0.1494"
                           zFract="0.01805541"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5060"
                           xFract="0.50977271"
                           y3="1.60972"
                           yFract="0.18211081"
                           z3="1.43226"
                           zFract="0.17309268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17026"
                           xFract="0.3586578"
                           y3="8.71788"
                           yFract="0.98627104"
                           z3="2.78759"
                           zFract="0.33688815"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51655"
                           xFract="0.51096625"
                           y3="1.51737"
                           yFract="0.17166307"
                           z3="4.09923"
                           zFract="0.49540356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99309"
                           xFract="0.3386142"
                           y3="0.0918"
                           yFract="0.01038552"
                           z3="5.68424"
                           zFract="0.68695651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43115"
                           xFract="0.50130478"
                           y3="1.45683"
                           yFract="0.16481406"
                           z3="6.86783"
                           zFract="0.82999672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80465"
                           xFract="0.31729561"
                           y3="2.50217"
                           yFract="0.28307545"
                           z3="8.20096"
                           zFract="0.99110926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22115"
                           xFract="0.47754706"
                           y3="4.27778"
                           yFract="0.48395373"
                           z3="1.24263"
                           zFract="0.15017536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85821"
                           xFract="0.32335496"
                           y3="2.8619"
                           yFract="0.32377242"
                           z3="2.8117"
                           zFract="0.33980191"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12438"
                           xFract="0.46659928"
                           y3="4.6432"
                           yFract="0.52529442"
                           z3="4.40414"
                           zFract="0.5322528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.82923"
                           xFract="0.3200764"
                           y3="2.86445"
                           yFract="0.3240609"
                           z3="5.45711"
                           zFract="0.65950721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30495"
                           xFract="0.48702752"
                           y3="4.63231"
                           yFract="0.52406241"
                           z3="6.97686"
                           zFract="0.8431733"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95701"
                           xFract="0.3345324"
                           y3="6.18188"
                           yFract="0.69936833"
                           z3="0.0728"
                           zFract="0.00879809"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52508"
                           xFract="0.51193127"
                           y3="7.19336"
                           yFract="0.81379907"
                           z3="1.60172"
                           zFract="0.1935724"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75379"
                           xFract="0.31154172"
                           y3="5.59296"
                           yFract="0.63274265"
                           z3="2.66292"
                           zFract="0.32182143"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3974"
                           xFract="0.49748657"
                           y3="7.25789"
                           yFract="0.82109948"
                           z3="4.12473"
                           zFract="0.49848531"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6520"
                           xFract="0.30002601"
                           y3="6.29339"
                           yFract="0.71198368"
                           z3="5.53426"
                           zFract="0.66883101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46542"
                           xFract="0.50518181"
                           y3="7.50911"
                           yFract="0.84952049"
                           z3="6.89234"
                           zFract="0.83295882"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87003"
                           xFract="0.66408812"
                           y3="0.00227"
                           yFract="0.00025681"
                           z3="0.25342"
                           zFract="0.03062653"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29289"
                           xFract="0.8250591"
                           y3="1.61203"
                           yFract="0.18237215"
                           z3="1.12049"
                           zFract="0.13541439"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06954"
                           xFract="0.68665909"
                           y3="0.12093"
                           yFract="0.01368105"
                           z3="2.81221"
                           zFract="0.33986355"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21962"
                           xFract="0.81676992"
                           y3="1.68009"
                           yFract="0.19007191"
                           z3="4.18669"
                           zFract="0.50597335"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19632"
                           xFract="0.70100196"
                           y3="8.50797"
                           yFract="0.9625235"
                           z3="5.3381"
                           zFract="0.64512451"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24067"
                           xFract="0.81915134"
                           y3="1.32231"
                           yFract="0.14959555"
                           z3="6.93046"
                           zFract="0.83756573"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82078"
                           xFract="0.65851637"
                           y3="3.08741"
                           yFract="0.34928481"
                           z3="8.09408"
                           zFract="0.97819251"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53346"
                           xFract="0.85227526"
                           y3="4.35283"
                           yFract="0.49244428"
                           z3="1.14058"
                           zFract="0.13784233"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78954"
                           xFract="0.65498213"
                           y3="3.06396"
                           yFract="0.34663187"
                           z3="2.79032"
                           zFract="0.33721808"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51324"
                           xFract="0.84998773"
                           y3="4.38812"
                           yFract="0.49643671"
                           z3="4.27905"
                           zFract="0.51713532"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86465"
                           xFract="0.66347947"
                           y3="3.09056"
                           yFract="0.34964118"
                           z3="5.53062"
                           zFract="0.6683911"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4427"
                           xFract="0.8420074"
                           y3="4.73264"
                           yFract="0.53541294"
                           z3="7.01954"
                           zFract="0.8483313"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83253"
                           xFract="0.65984568"
                           y3="5.96072"
                           yFract="0.67434806"
                           z3="0.11665"
                           zFract="0.01409748"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66698"
                           xFract="0.86738064"
                           y3="7.45283"
                           yFract="0.84315342"
                           z3="1.31818"
                           zFract="0.15930579"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93691"
                           xFract="0.67165439"
                           y3="5.53374"
                           yFract="0.62604297"
                           z3="2.81238"
                           zFract="0.33988409"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44539"
                           xFract="0.84231172"
                           y3="7.00135"
                           yFract="0.7920766"
                           z3="3.69229"
                           zFract="0.44622371"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.1147"
                           xFract="0.69176813"
                           y3="6.00479"
                           yFract="0.67933379"
                           z3="5.5482"
                           zFract="0.67051569"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42091"
                           xFract="0.83954225"
                           y3="7.31001"
                           yFract="0.82699592"
                           z3="7.12681"
                           zFract="0.86129519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s4;s6;;s2s8;s9;s4s6s7s10;s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16s19;s20;s4s6s22;s23;s6s7s24;s8s20;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s1s3s37;s3s20s22s37s38;s3s39;s5s34s36;;s24s30s42;;s20s22s26s38s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46;s5s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s5s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.691">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82209"
                           xFract="0.99806052"
                           y3="0.16227"
                           yFract="0.01835793"
                           z3="0.08919"
                           zFract="0.01077886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53409"
                           xFract="0.17355464"
                           y3="1.41123"
                           yFract="0.15965525"
                           z3="1.58433"
                           zFract="0.19147077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5647"
                           xFract="0.96894148"
                           y3="0.1940"
                           yFract="0.0219476"
                           z3="2.82962"
                           zFract="0.3419676"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57119"
                           xFract="0.17775184"
                           y3="1.3240"
                           yFract="0.14978674"
                           z3="4.18712"
                           zFract="0.50602532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.49842"
                           xFract="0.96144309"
                           y3="0.00064"
                           yFract="0.0000724"
                           z3="5.28383"
                           zFract="0.63856583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41252"
                           xFract="0.15980119"
                           y3="1.28784"
                           yFract="0.14569589"
                           z3="6.77013"
                           zFract="0.8181894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20889"
                           xFract="0.02363214"
                           y3="2.75453"
                           yFract="0.31162544"
                           z3="8.09887"
                           zFract="0.97877139"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61091"
                           xFract="0.18224544"
                           y3="4.16631"
                           yFract="0.47134291"
                           z3="1.10357"
                           zFract="0.13336956"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01187"
                           xFract="0.00134288"
                           y3="2.98585"
                           yFract="0.33779513"
                           z3="2.58423"
                           zFract="0.31231152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42897"
                           xFract="0.16166221"
                           y3="4.26765"
                           yFract="0.4828077"
                           z3="4.18291"
                           zFract="0.50551653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07906"
                           xFract="0.00894421"
                           y3="2.85928"
                           yFract="0.32347601"
                           z3="5.58867"
                           zFract="0.67540661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72823"
                           xFract="0.19551808"
                           y3="4.56049"
                           yFract="0.51593727"
                           z3="6.82888"
                           zFract="0.8252895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30747"
                           xFract="0.03478469"
                           y3="5.91895"
                           yFract="0.66962254"
                           z3="8.25676"
                           zFract="0.99785285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2912"
                           xFract="0.14607601"
                           y3="7.60303"
                           yFract="0.86014585"
                           z3="1.5309"
                           zFract="0.1850136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10339"
                           xFract="0.01169672"
                           y3="5.64157"
                           yFract="0.63824199"
                           z3="2.70908"
                           zFract="0.3274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49874"
                           xFract="0.16955543"
                           y3="7.46783"
                           yFract="0.8448504"
                           z3="3.97704"
                           zFract="0.48063656"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79385"
                           xFract="0.99486567"
                           y3="6.04231"
                           yFract="0.6835785"
                           z3="5.57239"
                           zFract="0.67343912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.13829"
                           xFract="0.128777"
                           y3="7.67422"
                           yFract="0.86819971"
                           z3="6.99036"
                           zFract="0.84480482"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.85548"
                           xFract="0.32304611"
                           y3="8.62678"
                           yFract="0.97596471"
                           z3="0.15371"
                           zFract="0.01857629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4921"
                           xFract="0.50820017"
                           y3="1.61783"
                           yFract="0.18302831"
                           z3="1.41229"
                           zFract="0.17067925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18098"
                           xFract="0.35987057"
                           y3="8.7163"
                           yFract="0.98609229"
                           z3="2.77306"
                           zFract="0.33513216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51628"
                           xFract="0.5109357"
                           y3="1.50292"
                           yFract="0.17002832"
                           z3="4.09753"
                           zFract="0.49519811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99218"
                           xFract="0.33851125"
                           y3="0.10392"
                           yFract="0.01175668"
                           z3="5.67774"
                           zFract="0.68617097"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42673"
                           xFract="0.50080474"
                           y3="1.45038"
                           yFract="0.16408436"
                           z3="6.85191"
                           zFract="0.82807274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80322"
                           xFract="0.31713383"
                           y3="2.49023"
                           yFract="0.28172465"
                           z3="8.19316"
                           zFract="0.99016661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21838"
                           xFract="0.47723369"
                           y3="4.29136"
                           yFract="0.48549006"
                           z3="1.25121"
                           zFract="0.15121227"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83943"
                           xFract="0.32123034"
                           y3="2.8509"
                           yFract="0.32252797"
                           z3="2.82267"
                           zFract="0.34112767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1310"
                           xFract="0.46734822"
                           y3="4.63667"
                           yFract="0.52455566"
                           z3="4.40283"
                           zFract="0.53209448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8466"
                           xFract="0.3220415"
                           y3="2.85506"
                           yFract="0.32299859"
                           z3="5.4430"
                           zFract="0.65780198"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29429"
                           xFract="0.48582154"
                           y3="4.64377"
                           yFract="0.5253589"
                           z3="6.96576"
                           zFract="0.84183184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95768"
                           xFract="0.3346082"
                           y3="6.18894"
                           yFract="0.70016704"
                           z3="0.0877"
                           zFract="0.01059879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53249"
                           xFract="0.51276957"
                           y3="7.18216"
                           yFract="0.81253199"
                           z3="1.61457"
                           zFract="0.19512536"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74045"
                           xFract="0.31003254"
                           y3="5.58395"
                           yFract="0.63172333"
                           z3="2.66938"
                           zFract="0.32260214"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40724"
                           xFract="0.49859979"
                           y3="7.25391"
                           yFract="0.82064921"
                           z3="4.12817"
                           zFract="0.49890104"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63693"
                           xFract="0.29832112"
                           y3="6.30762"
                           yFract="0.71359355"
                           z3="5.52506"
                           zFract="0.66771916"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47722"
                           xFract="0.50651677"
                           y3="7.51034"
                           yFract="0.84965965"
                           z3="6.90297"
                           zFract="0.83424349"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8574"
                           xFract="0.66265927"
                           y3="0.00621"
                           yFract="0.00070255"
                           z3="0.26635"
                           zFract="0.03218915"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3106"
                           xFract="0.82706266"
                           y3="1.62537"
                           yFract="0.18388133"
                           z3="1.11331"
                           zFract="0.13454667"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06529"
                           xFract="0.68617828"
                           y3="0.11965"
                           yFract="0.01353624"
                           z3="2.80746"
                           zFract="0.3392895"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22191"
                           xFract="0.81702899"
                           y3="1.67114"
                           yFract="0.18905938"
                           z3="4.17749"
                           zFract="0.50486151"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19964"
                           xFract="0.70137756"
                           y3="8.52201"
                           yFract="0.96411188"
                           z3="5.34521"
                           zFract="0.64598378"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24772"
                           xFract="0.81994892"
                           y3="1.32109"
                           yFract="0.14945753"
                           z3="6.93548"
                           zFract="0.83817241"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81343"
                           xFract="0.65768485"
                           y3="3.09575"
                           yFract="0.35022833"
                           z3="8.08549"
                           zFract="0.97715438"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5295"
                           xFract="0.85182725"
                           y3="4.35583"
                           yFract="0.49278368"
                           z3="1.13764"
                           zFract="0.13748702"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80174"
                           xFract="0.65636234"
                           y3="3.07367"
                           yFract="0.34773038"
                           z3="2.79487"
                           zFract="0.33776796"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50242"
                           xFract="0.84876364"
                           y3="4.38539"
                           yFract="0.49612786"
                           z3="4.28793"
                           zFract="0.51820849"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85795"
                           xFract="0.66272149"
                           y3="3.09221"
                           yFract="0.34982784"
                           z3="5.52535"
                           zFract="0.66775421"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44615"
                           xFract="0.8423977"
                           y3="4.72169"
                           yFract="0.53417415"
                           z3="7.02421"
                           zFract="0.84889569"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83737"
                           xFract="0.66039323"
                           y3="5.96424"
                           yFract="0.67474629"
                           z3="0.1271"
                           zFract="0.0153604"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66645"
                           xFract="0.86732068"
                           y3="7.44939"
                           yFract="0.84276425"
                           z3="1.31057"
                           zFract="0.1583861"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94728"
                           xFract="0.67282757"
                           y3="5.55487"
                           yFract="0.62843345"
                           z3="2.81471"
                           zFract="0.34016568"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4471"
                           xFract="0.84250518"
                           y3="6.99212"
                           yFract="0.79103239"
                           z3="3.68807"
                           zFract="0.44571371"/>
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                           id="a53"
                           x3="6.11391"
                           xFract="0.69167875"
                           y3="6.01039"
                           yFract="0.67996733"
                           z3="5.56152"
                           zFract="0.67212545"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42124"
                           xFract="0.83957959"
                           y3="7.30438"
                           yFract="0.82635898"
                           z3="7.13159"
                           zFract="0.86187286"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;s2s8;s9;s4s6s7s10;s7s10s11;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16s19;s20;s4s6s22;s23;s6s7s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s1s3s37;s3s20s22s37s38;s3s5s39;s34s36;s5;s24s30s42;;s20s22s26s38s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46;s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.692">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82684"
                           xFract="0.9985979"
                           y3="0.15997"
                           yFract="0.01809772"
                           z3="0.08883"
                           zFract="0.01073536"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53588"
                           xFract="0.17375715"
                           y3="1.4060"
                           yFract="0.15906357"
                           z3="1.57587"
                           zFract="0.19044836"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56159"
                           xFract="0.96858964"
                           y3="0.19885"
                           yFract="0.02249629"
                           z3="2.82237"
                           zFract="0.34109141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58215"
                           xFract="0.17899176"
                           y3="1.32172"
                           yFract="0.1495288"
                           z3="4.18813"
                           zFract="0.50614738"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.50466"
                           xFract="0.96214904"
                           y3="0.00334"
                           yFract="0.00037786"
                           z3="5.30784"
                           zFract="0.64146751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40307"
                           xFract="0.15873209"
                           y3="1.28328"
                           yFract="0.14518001"
                           z3="6.76677"
                           zFract="0.81778333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20266"
                           xFract="0.02292733"
                           y3="2.76033"
                           yFract="0.3122816"
                           z3="8.0956"
                           zFract="0.9783762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62084"
                           xFract="0.18336884"
                           y3="4.17486"
                           yFract="0.47231018"
                           z3="1.0987"
                           zFract="0.13278101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0018"
                           xFract="0.00020364"
                           y3="2.98234"
                           yFract="0.33739803"
                           z3="2.5958"
                           zFract="0.31370979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42473"
                           xFract="0.16118253"
                           y3="4.26273"
                           yFract="0.48225109"
                           z3="4.1877"
                           zFract="0.50609541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07021"
                           xFract="0.007943"
                           y3="2.84182"
                           yFract="0.32150073"
                           z3="5.58063"
                           zFract="0.67443495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7358"
                           xFract="0.19637449"
                           y3="4.54779"
                           yFract="0.51450049"
                           z3="6.83983"
                           zFract="0.82661284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31384"
                           xFract="0.03550534"
                           y3="5.91878"
                           yFract="0.66960331"
                           z3="8.25891"
                           zFract="0.99811268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28523"
                           xFract="0.14540062"
                           y3="7.6075"
                           yFract="0.86065155"
                           z3="1.53652"
                           zFract="0.1856928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1018"
                           xFract="0.01151684"
                           y3="5.63791"
                           yFract="0.63782793"
                           z3="2.71427"
                           zFract="0.32802722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49454"
                           xFract="0.16908027"
                           y3="7.46716"
                           yFract="0.84477461"
                           z3="3.97247"
                           zFract="0.48008426"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79033"
                           xFract="0.99446745"
                           y3="6.04024"
                           yFract="0.68334432"
                           z3="5.56181"
                           zFract="0.6721605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14768"
                           xFract="0.12983931"
                           y3="7.67473"
                           yFract="0.86825741"
                           z3="6.98095"
                           zFract="0.84366759"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.8579"
                           xFract="0.32331989"
                           y3="8.63611"
                           yFract="0.97702024"
                           z3="0.15758"
                           zFract="0.01904399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47787"
                           xFract="0.50659031"
                           y3="1.62546"
                           yFract="0.18389151"
                           z3="1.39224"
                           zFract="0.16825615"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1912"
                           xFract="0.36102678"
                           y3="8.71606"
                           yFract="0.98606514"
                           z3="2.75824"
                           zFract="0.33334112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51585"
                           xFract="0.51088706"
                           y3="1.48801"
                           yFract="0.16834152"
                           z3="4.09669"
                           zFract="0.4950966"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9917"
                           xFract="0.33845695"
                           y3="0.11417"
                           yFract="0.01291628"
                           z3="5.66945"
                           zFract="0.6851691"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42388"
                           xFract="0.50048231"
                           y3="1.44361"
                           yFract="0.16331846"
                           z3="6.83612"
                           zFract="0.82616448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80265"
                           xFract="0.31706935"
                           y3="2.47969"
                           yFract="0.28053224"
                           z3="8.18496"
                           zFract="0.98917561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21584"
                           xFract="0.47694633"
                           y3="4.30507"
                           yFract="0.4870411"
                           z3="1.25977"
                           zFract="0.15224677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82189"
                           xFract="0.31924601"
                           y3="2.84087"
                           yFract="0.32139325"
                           z3="2.83395"
                           zFract="0.34249089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13841"
                           xFract="0.46818652"
                           y3="4.62987"
                           yFract="0.52378637"
                           z3="4.40129"
                           zFract="0.53190837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86515"
                           xFract="0.3241401"
                           y3="2.84549"
                           yFract="0.32191592"
                           z3="5.43001"
                           zFract="0.6562321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28332"
                           xFract="0.48458048"
                           y3="4.6551"
                           yFract="0.52664069"
                           z3="6.95387"
                           zFract="0.8403949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95759"
                           xFract="0.33459802"
                           y3="6.19543"
                           yFract="0.70090127"
                           z3="0.10248"
                           zFract="0.012385"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53993"
                           xFract="0.51361128"
                           y3="7.17128"
                           yFract="0.81130112"
                           z3="1.62765"
                           zFract="0.19670612"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72728"
                           xFract="0.30854259"
                           y3="5.57663"
                           yFract="0.6308952"
                           z3="2.67593"
                           zFract="0.32339372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4177"
                           xFract="0.49978315"
                           y3="7.2495"
                           yFract="0.8201503"
                           z3="4.1320"
                           zFract="0.49936391"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62286"
                           xFract="0.29672935"
                           y3="6.32113"
                           yFract="0.71512196"
                           z3="5.51685"
                           zFract="0.66672696"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48966"
                           xFract="0.50792413"
                           y3="7.51108"
                           yFract="0.84974336"
                           z3="6.91354"
                           zFract="0.8355209"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84416"
                           xFract="0.6611614"
                           y3="0.00913"
                           yFract="0.00103289"
                           z3="0.27831"
                           zFract="0.03363455"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32795"
                           xFract="0.8290255"
                           y3="1.63995"
                           yFract="0.18553079"
                           z3="1.10785"
                           zFract="0.13388681"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06029"
                           xFract="0.68561262"
                           y3="0.11748"
                           yFract="0.01329075"
                           z3="2.80203"
                           zFract="0.33863327"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22452"
                           xFract="0.81732426"
                           y3="1.66305"
                           yFract="0.18814414"
                           z3="4.16841"
                           zFract="0.50376416"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20127"
                           xFract="0.70156196"
                           y3="8.53654"
                           yFract="0.96575568"
                           z3="5.35233"
                           zFract="0.64684425"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25435"
                           xFract="0.82069899"
                           y3="1.32063"
                           yFract="0.14940549"
                           z3="6.93973"
                           zFract="0.83868604"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80635"
                           xFract="0.65688388"
                           y3="3.1040"
                           yFract="0.35116167"
                           z3="8.07701"
                           zFract="0.97612955"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52493"
                           xFract="0.85131024"
                           y3="4.35893"
                           yFract="0.49313439"
                           z3="1.1352"
                           zFract="0.13719214"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81454"
                           xFract="0.65781043"
                           y3="3.08414"
                           yFract="0.34891487"
                           z3="2.79925"
                           zFract="0.3382973"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49171"
                           xFract="0.847552"
                           y3="4.38224"
                           yFract="0.49577149"
                           z3="4.29647"
                           zFract="0.51924058"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85073"
                           xFract="0.66190468"
                           y3="3.09435"
                           yFract="0.35006995"
                           z3="5.52079"
                           zFract="0.66720312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44971"
                           xFract="0.84280045"
                           y3="4.70877"
                           yFract="0.53271248"
                           z3="7.02845"
                           zFract="0.8494081"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84241"
                           xFract="0.66096342"
                           y3="5.96721"
                           yFract="0.67508229"
                           z3="0.13754"
                           zFract="0.0166221"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66417"
                           xFract="0.86706274"
                           y3="7.44423"
                           yFract="0.84218049"
                           z3="1.30343"
                           zFract="0.15752321"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95646"
                           xFract="0.67386612"
                           y3="5.57556"
                           yFract="0.63077415"
                           z3="2.81607"
                           zFract="0.34033004"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44862"
                           xFract="0.84267714"
                           y3="6.98491"
                           yFract="0.79021671"
                           z3="3.68577"
                           zFract="0.44543575"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11179"
                           xFract="0.69143891"
                           y3="6.0157"
                           yFract="0.68056806"
                           z3="5.57441"
                           zFract="0.67368325"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42141"
                           xFract="0.83959882"
                           y3="7.29971"
                           yFract="0.82583066"
                           z3="7.1363"
                           zFract="0.86244208"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;s2s8;s9;s4s6s7s10;s7s10;s12;;s8s9s10s14;s14s15;;s13;s14;;s14s16s19;;s4s6s22;s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s19s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s1s3s37;s3s20s22s37s38;s3s5s39;s34s36;s5;s24s30s42;;s20s22s26s40;s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46;s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.693">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83142"
                           xFract="0.99911604"
                           y3="0.15889"
                           yFract="0.01797554"
                           z3="0.08865"
                           zFract="0.0107136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53699"
                           xFract="0.17388272"
                           y3="1.39966"
                           yFract="0.15834631"
                           z3="1.56714"
                           zFract="0.18939331"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55932"
                           xFract="0.96833283"
                           y3="0.20419"
                           yFract="0.02310042"
                           z3="2.81508"
                           zFract="0.3402104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59177"
                           xFract="0.18008009"
                           y3="1.31886"
                           yFract="0.14920524"
                           z3="4.18835"
                           zFract="0.50617397"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51274"
                           xFract="0.96306314"
                           y3="0.00536"
                           yFract="0.00060639"
                           z3="5.33218"
                           zFract="0.64440906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39312"
                           xFract="0.15760643"
                           y3="1.27836"
                           yFract="0.1446234"
                           z3="6.76316"
                           zFract="0.81734705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19558"
                           xFract="0.02212635"
                           y3="2.7671"
                           yFract="0.31304751"
                           z3="8.09244"
                           zFract="0.97799431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6306"
                           xFract="0.18447301"
                           y3="4.18399"
                           yFract="0.47334308"
                           z3="1.09425"
                           zFract="0.13224321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83081"
                           xFract="0.99904703"
                           y3="2.97842"
                           yFract="0.33695456"
                           z3="2.60835"
                           zFract="0.31522649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42006"
                           xFract="0.1606542"
                           y3="4.25866"
                           yFract="0.48179064"
                           z3="4.1932"
                           zFract="0.5067601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06072"
                           xFract="0.00686937"
                           y3="2.82455"
                           yFract="0.31954694"
                           z3="5.57272"
                           zFract="0.67347901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74286"
                           xFract="0.19717321"
                           y3="4.53416"
                           yFract="0.5129585"
                           z3="6.85086"
                           zFract="0.82794585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31995"
                           xFract="0.03619658"
                           y3="5.91808"
                           yFract="0.66952412"
                           z3="8.26186"
                           zFract="0.9984692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27966"
                           xFract="0.14477047"
                           y3="7.61085"
                           yFract="0.86103054"
                           z3="1.54273"
                           zFract="0.18644329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10148"
                           xFract="0.01148063"
                           y3="5.6337"
                           yFract="0.63735164"
                           z3="2.71821"
                           zFract="0.32850338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48893"
                           xFract="0.1684456"
                           y3="7.46736"
                           yFract="0.84479723"
                           z3="3.96746"
                           zFract="0.47947879"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78791"
                           xFract="0.99419367"
                           y3="6.03812"
                           yFract="0.68310448"
                           z3="5.55052"
                           zFract="0.67079607"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15861"
                           xFract="0.13107584"
                           y3="7.67446"
                           yFract="0.86822687"
                           z3="6.96989"
                           zFract="0.84233096"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86171"
                           xFract="0.32375092"
                           y3="8.64697"
                           yFract="0.97824885"
                           z3="0.16097"
                           zFract="0.01945368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46344"
                           xFract="0.50495781"
                           y3="1.63273"
                           yFract="0.18471398"
                           z3="1.37233"
                           zFract="0.16584997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20087"
                           xFract="0.36212077"
                           y3="8.71708"
                           yFract="0.98618053"
                           z3="2.74325"
                           zFract="0.33152954"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51534"
                           xFract="0.51082936"
                           y3="1.47274"
                           yFract="0.16661399"
                           z3="4.09658"
                           zFract="0.4950833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99168"
                           xFract="0.33845469"
                           y3="0.12233"
                           yFract="0.01383944"
                           z3="5.65944"
                           zFract="0.68395936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42278"
                           xFract="0.50035786"
                           y3="1.4366"
                           yFract="0.1625254"
                           z3="6.82061"
                           zFract="0.82429005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80287"
                           xFract="0.31709424"
                           y3="2.47068"
                           yFract="0.27951292"
                           z3="8.17629"
                           zFract="0.98812782"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21359"
                           xFract="0.47669179"
                           y3="4.31879"
                           yFract="0.48859327"
                           z3="1.26833"
                           zFract="0.15328128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80571"
                           xFract="0.31741553"
                           y3="2.83191"
                           yFract="0.32037959"
                           z3="2.84538"
                           zFract="0.34387224"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14657"
                           xFract="0.46910968"
                           y3="4.62295"
                           yFract="0.52300349"
                           z3="4.39945"
                           zFract="0.531686"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88476"
                           xFract="0.32635861"
                           y3="2.83584"
                           yFract="0.3208242"
                           z3="5.41826"
                           zFract="0.65481208"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2721"
                           xFract="0.48331114"
                           y3="4.66631"
                           yFract="0.5279089"
                           z3="6.9413"
                           zFract="0.83887578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95673"
                           xFract="0.33450072"
                           y3="6.20138"
                           yFract="0.70157441"
                           z3="0.11706"
                           zFract="0.01414703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54732"
                           xFract="0.51444732"
                           y3="7.16075"
                           yFract="0.81010984"
                           z3="1.64092"
                           zFract="0.19830983"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71435"
                           xFract="0.30707979"
                           y3="5.57106"
                           yFract="0.63026506"
                           z3="2.68266"
                           zFract="0.32420706"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42871"
                           xFract="0.50102874"
                           y3="7.24474"
                           yFract="0.81961179"
                           z3="4.13624"
                           zFract="0.49987633"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.60994"
                           xFract="0.29526768"
                           y3="6.3337"
                           yFract="0.71654403"
                           z3="5.50973"
                           zFract="0.66586649"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50258"
                           xFract="0.5093858"
                           y3="7.51137"
                           yFract="0.84977617"
                           z3="6.92399"
                           zFract="0.83678381"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83048"
                           xFract="0.65961375"
                           y3="0.01113"
                           yFract="0.00125916"
                           z3="0.2893"
                           zFract="0.03496272"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34468"
                           xFract="0.8309182"
                           y3="1.65562"
                           yFract="0.18730357"
                           z3="1.1041"
                           zFract="0.13343361"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05457"
                           xFract="0.6849655"
                           y3="0.1144"
                           yFract="0.0129423"
                           z3="2.79593"
                           zFract="0.33789606"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22737"
                           xFract="0.81764669"
                           y3="1.65584"
                           yFract="0.18732846"
                           z3="4.15953"
                           zFract="0.50269099"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20119"
                           xFract="0.70155291"
                           y3="8.5515"
                           yFract="0.96744814"
                           z3="5.35942"
                           zFract="0.6477011"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26047"
                           xFract="0.82139136"
                           y3="1.32096"
                           yFract="0.14944282"
                           z3="6.94327"
                           zFract="0.83911386"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79946"
                           xFract="0.6561044"
                           y3="3.11214"
                           yFract="0.35208256"
                           z3="8.06866"
                           zFract="0.97512043"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51979"
                           xFract="0.85072874"
                           y3="4.3621"
                           yFract="0.49349302"
                           z3="1.13333"
                           zFract="0.13696614"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82777"
                           xFract="0.65930717"
                           y3="3.09526"
                           yFract="0.3501729"
                           z3="2.80339"
                           zFract="0.33879763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48115"
                           xFract="0.84635732"
                           y3="4.37872"
                           yFract="0.49537327"
                           z3="4.30468"
                           zFract="0.52023278"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84301"
                           xFract="0.6610313"
                           y3="3.09686"
                           yFract="0.35035391"
                           z3="5.51695"
                           zFract="0.66673904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45342"
                           xFract="0.84322017"
                           y3="4.69402"
                           yFract="0.53104378"
                           z3="7.03217"
                           zFract="0.84985767"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84763"
                           xFract="0.66155397"
                           y3="5.96955"
                           yFract="0.67534702"
                           z3="0.14784"
                           zFract="0.01786688"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.66015"
                           xFract="0.86660795"
                           y3="7.43742"
                           yFract="0.84141006"
                           z3="1.29686"
                           zFract="0.15672921"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96432"
                           xFract="0.67475534"
                           y3="5.59552"
                           yFract="0.63303226"
                           z3="2.81641"
                           zFract="0.34037113"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45004"
                           xFract="0.84283779"
                           y3="6.98002"
                           yFract="0.78966349"
                           z3="3.68555"
                           zFract="0.44540916"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10839"
                           xFract="0.69105426"
                           y3="6.02069"
                           yFract="0.68113259"
                           z3="5.58685"
                           zFract="0.67518666"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42145"
                           xFract="0.83960334"
                           y3="7.29602"
                           yFract="0.8254132"
                           z3="7.1409"
                           zFract="0.862998"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s14;;s14s16s19;;s4s6s22;s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s1s3s9s37;s3s20s22s37s38;s3s5s9s39;s34s36;s5;s24s30s42;s9;s20s22s26s40;s9s17s45;s22s24s28s30s40s42s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46;s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.694">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.8358"
                           xFract="0.99961156"
                           y3="0.15889"
                           yFract="0.01797554"
                           z3="0.08861"
                           zFract="0.01070877"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53736"
                           xFract="0.17392458"
                           y3="1.39236"
                           yFract="0.15752045"
                           z3="1.55823"
                           zFract="0.18831651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55787"
                           xFract="0.96816879"
                           y3="0.20996"
                           yFract="0.02375319"
                           z3="2.80782"
                           zFract="0.339333"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59987"
                           xFract="0.18099646"
                           y3="1.31533"
                           yFract="0.14880589"
                           z3="4.18776"
                           zFract="0.50610266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52254"
                           xFract="0.96417184"
                           y3="0.00671"
                           yFract="0.00075912"
                           z3="5.35662"
                           zFract="0.64736271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.38276"
                           xFract="0.15643438"
                           y3="1.27318"
                           yFract="0.14403738"
                           z3="6.75932"
                           zFract="0.81688298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18782"
                           xFract="0.02124845"
                           y3="2.7749"
                           yFract="0.31392994"
                           z3="8.08935"
                           zFract="0.97762087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6401"
                           xFract="0.18554776"
                           y3="4.19348"
                           yFract="0.4744167"
                           z3="1.09023"
                           zFract="0.13175739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82056"
                           xFract="0.99788743"
                           y3="2.97413"
                           yFract="0.33646922"
                           z3="2.62181"
                           zFract="0.31685317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41494"
                           xFract="0.16007497"
                           y3="4.25541"
                           yFract="0.48142296"
                           z3="4.19953"
                           zFract="0.5075251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05063"
                           xFract="0.00572787"
                           y3="2.80754"
                           yFract="0.31762256"
                           z3="5.56494"
                           zFract="0.67253877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74942"
                           xFract="0.19791535"
                           y3="4.51967"
                           yFract="0.51131922"
                           z3="6.86182"
                           zFract="0.82927039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32579"
                           xFract="0.03685727"
                           y3="5.9169"
                           yFract="0.66939062"
                           z3="8.26551"
                           zFract="0.99891031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27454"
                           xFract="0.14419124"
                           y3="7.61308"
                           yFract="0.86128282"
                           z3="1.54946"
                           zFract="0.18725663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10241"
                           xFract="0.01158585"
                           y3="5.62891"
                           yFract="0.63680974"
                           z3="2.72087"
                           zFract="0.32882485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48187"
                           xFract="0.16764689"
                           y3="7.46855"
                           yFract="0.84493186"
                           z3="3.96194"
                           zFract="0.47881168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78658"
                           xFract="0.99404321"
                           y3="6.03592"
                           yFract="0.68285559"
                           z3="5.53867"
                           zFract="0.66936397"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1710"
                           xFract="0.13247755"
                           y3="7.67337"
                           yFract="0.86810355"
                           z3="6.95736"
                           zFract="0.84081667"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.86688"
                           xFract="0.32433581"
                           y3="8.65922"
                           yFract="0.97963472"
                           z3="0.16384"
                           zFract="0.01980053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44896"
                           xFract="0.50331966"
                           y3="1.63976"
                           yFract="0.1855093"
                           z3="1.35277"
                           zFract="0.16348609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20994"
                           xFract="0.36314687"
                           y3="8.71928"
                           yFract="0.98642942"
                           z3="2.72819"
                           zFract="0.32970949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51486"
                           xFract="0.51077506"
                           y3="1.45721"
                           yFract="0.16485705"
                           z3="4.09711"
                           zFract="0.49514736"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99215"
                           xFract="0.33850786"
                           y3="0.12818"
                           yFract="0.01450126"
                           z3="5.64779"
                           zFract="0.68255143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42356"
                           xFract="0.50044611"
                           y3="1.4294"
                           yFract="0.16171085"
                           z3="6.8055"
                           zFract="0.82246396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80378"
                           xFract="0.31719719"
                           y3="2.46329"
                           yFract="0.27867688"
                           z3="8.1671"
                           zFract="0.98701718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21166"
                           xFract="0.47647344"
                           y3="4.33244"
                           yFract="0.49013752"
                           z3="1.27688"
                           zFract="0.15431457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.79103"
                           xFract="0.31575475"
                           y3="2.82411"
                           yFract="0.31949716"
                           z3="2.85678"
                           zFract="0.34524996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15545"
                           xFract="0.47011429"
                           y3="4.6160"
                           yFract="0.52221723"
                           z3="4.39723"
                           zFract="0.53141771"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90532"
                           xFract="0.32868461"
                           y3="2.8262"
                           yFract="0.31973361"
                           z3="5.40783"
                           zFract="0.65355158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26071"
                           xFract="0.48202256"
                           y3="4.67746"
                           yFract="0.52917032"
                           z3="6.92815"
                           zFract="0.83728656"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95511"
                           xFract="0.33431745"
                           y3="6.20683"
                           yFract="0.70219098"
                           z3="0.13137"
                           zFract="0.01587644"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55458"
                           xFract="0.51526866"
                           y3="7.15058"
                           yFract="0.80895928"
                           z3="1.65433"
                           zFract="0.19993047"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70171"
                           xFract="0.30564981"
                           y3="5.56731"
                           yFract="0.62984081"
                           z3="2.68963"
                           zFract="0.32504941"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44019"
                           xFract="0.50232749"
                           y3="7.23971"
                           yFract="0.81904274"
                           z3="4.14089"
                           zFract="0.50043829"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.59829"
                           xFract="0.2939497"
                           y3="6.34511"
                           yFract="0.71783487"
                           z3="5.50381"
                           zFract="0.66515104"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51582"
                           xFract="0.51088366"
                           y3="7.51126"
                           yFract="0.84976373"
                           z3="6.93426"
                           zFract="0.83802497"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81653"
                           xFract="0.65803556"
                           y3="0.0123"
                           yFract="0.00139152"
                           z3="0.29929"
                           zFract="0.03617004"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36057"
                           xFract="0.83271587"
                           y3="1.67225"
                           yFract="0.18918496"
                           z3="1.10205"
                           zFract="0.13318587"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04821"
                           xFract="0.68424598"
                           y3="0.11044"
                           yFract="0.0124943"
                           z3="2.78915"
                           zFract="0.33707668"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23039"
                           xFract="0.81798835"
                           y3="1.6495"
                           yFract="0.1866112"
                           z3="4.15094"
                           zFract="0.50165286"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19947"
                           xFract="0.70135832"
                           y3="8.56679"
                           yFract="0.96917793"
                           z3="5.36644"
                           zFract="0.64854948"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26597"
                           xFract="0.82201358"
                           y3="1.32212"
                           yFract="0.14957406"
                           z3="6.94616"
                           zFract="0.83946312"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79272"
                           xFract="0.65534189"
                           y3="3.12013"
                           yFract="0.35298649"
                           z3="8.06047"
                           zFract="0.97413064"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51414"
                           xFract="0.85008955"
                           y3="4.36531"
                           yFract="0.49385617"
                           z3="1.13212"
                           zFract="0.13681991"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84129"
                           xFract="0.66083671"
                           y3="3.10688"
                           yFract="0.35148749"
                           z3="2.80722"
                           zFract="0.33926049"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47078"
                           xFract="0.84518414"
                           y3="4.37489"
                           yFract="0.49493997"
                           z3="4.31252"
                           zFract="0.52118026"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83479"
                           xFract="0.66010135"
                           y3="3.09963"
                           yFract="0.35066728"
                           z3="5.51382"
                           zFract="0.66636077"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4573"
                           xFract="0.84365912"
                           y3="4.67757"
                           yFract="0.52918276"
                           z3="7.03527"
                           zFract="0.85023232"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85303"
                           xFract="0.66216488"
                           y3="5.97116"
                           yFract="0.67552916"
                           z3="0.1579"
                           zFract="0.01908266"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65446"
                           xFract="0.86596423"
                           y3="7.42902"
                           yFract="0.84045975"
                           z3="1.29094"
                           zFract="0.15601376"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97078"
                           xFract="0.67548617"
                           y3="5.6145"
                           yFract="0.63517951"
                           z3="2.81567"
                           zFract="0.3402817"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45148"
                           xFract="0.8430007"
                           y3="6.97772"
                           yFract="0.78940329"
                           z3="3.68752"
                           zFract="0.44564724"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10376"
                           xFract="0.69053046"
                           y3="6.0253"
                           yFract="0.68165413"
                           z3="5.59882"
                           zFract="0.67663326"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42143"
                           xFract="0.83960108"
                           y3="7.29331"
                           yFract="0.82510661"
                           z3="7.14535"
                           zFract="0.8635358"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s14;;s14s16s19;;s4s6s22;s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s1s3s9s37;s3s20s22s37s38;s3s5s9s39;s34s36;s5;s24s30s42;s9;s20s22s26s40s44;s9s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.695">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00072"
                           xFract="0.00008146"
                           y3="0.15983"
                           yFract="0.01808188"
                           z3="0.08868"
                           zFract="0.01071723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53695"
                           xFract="0.1738782"
                           y3="1.38424"
                           yFract="0.15660181"
                           z3="1.5492"
                           zFract="0.18722521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55719"
                           xFract="0.96809186"
                           y3="0.21605"
                           yFract="0.02444216"
                           z3="2.80065"
                           zFract="0.33846649"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60628"
                           xFract="0.18172164"
                           y3="1.31107"
                           yFract="0.14832395"
                           z3="4.18633"
                           zFract="0.50592984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53394"
                           xFract="0.96546154"
                           y3="0.00738"
                           yFract="0.00083491"
                           z3="5.38092"
                           zFract="0.65029943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37212"
                           xFract="0.15523065"
                           y3="1.26781"
                           yFract="0.14342986"
                           z3="6.75529"
                           zFract="0.81639594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17953"
                           xFract="0.02031058"
                           y3="2.78376"
                           yFract="0.31493228"
                           z3="8.08629"
                           zFract="0.97725106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64929"
                           xFract="0.18658745"
                           y3="4.20313"
                           yFract="0.47550842"
                           z3="1.08667"
                           zFract="0.13132715"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81039"
                           xFract="0.99673688"
                           y3="2.96956"
                           yFract="0.33595221"
                           z3="2.6361"
                           zFract="0.31858016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4094"
                           xFract="0.15944821"
                           y3="4.25294"
                           yFract="0.48114353"
                           z3="4.2068"
                           zFract="0.5084037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03996"
                           xFract="0.00452075"
                           y3="2.79086"
                           yFract="0.31573552"
                           z3="5.55728"
                           zFract="0.67161304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75547"
                           xFract="0.1985998"
                           y3="4.5044"
                           yFract="0.5095917"
                           z3="6.87256"
                           zFract="0.83056835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33133"
                           xFract="0.03748402"
                           y3="5.9153"
                           yFract="0.66920961"
                           z3="8.26977"
                           zFract="0.99942514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26993"
                           xFract="0.1436697"
                           y3="7.61419"
                           yFract="0.8614084"
                           z3="1.55661"
                           zFract="0.18812073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10456"
                           xFract="0.01182908"
                           y3="5.62351"
                           yFract="0.63619883"
                           z3="2.72226"
                           zFract="0.32899284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47334"
                           xFract="0.16668187"
                           y3="7.47083"
                           yFract="0.8451898"
                           z3="3.95585"
                           zFract="0.47807568"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78632"
                           xFract="0.99401379"
                           y3="6.03362"
                           yFract="0.68259539"
                           z3="5.5264"
                           zFract="0.6678811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18474"
                           xFract="0.13403198"
                           y3="7.67145"
                           yFract="0.86788634"
                           z3="6.94359"
                           zFract="0.83915253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.87337"
                           xFract="0.32507004"
                           y3="8.67271"
                           yFract="0.98116087"
                           z3="0.16614"
                           zFract="0.02007849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43457"
                           xFract="0.50169169"
                           y3="1.64665"
                           yFract="0.18628878"
                           z3="1.33378"
                           zFract="0.16119109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21839"
                           xFract="0.36410284"
                           y3="8.72259"
                           yFract="0.98680389"
                           z3="2.71318"
                           zFract="0.32789549"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5145"
                           xFract="0.51073433"
                           y3="1.44152"
                           yFract="0.16308201"
                           z3="4.09817"
                           zFract="0.49527546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99308"
                           xFract="0.33861307"
                           y3="0.13157"
                           yFract="0.01488477"
                           z3="5.63459"
                           zFract="0.68095617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42631"
                           xFract="0.50075722"
                           y3="1.42205"
                           yFract="0.16087933"
                           z3="6.79092"
                           zFract="0.82070193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80525"
                           xFract="0.31736349"
                           y3="2.45762"
                           yFract="0.27803542"
                           z3="8.1573"
                           zFract="0.98583282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21012"
                           xFract="0.47629922"
                           y3="4.34594"
                           yFract="0.4916648"
                           z3="1.2854"
                           zFract="0.15534423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.77795"
                           xFract="0.31427499"
                           y3="2.81756"
                           yFract="0.31875615"
                           z3="2.86798"
                           zFract="0.34660351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16499"
                           xFract="0.47119357"
                           y3="4.60916"
                           yFract="0.5214434"
                           z3="4.39456"
                           zFract="0.53109503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92669"
                           xFract="0.33110224"
                           y3="2.81666"
                           yFract="0.31865433"
                           z3="5.39879"
                           zFract="0.65245907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24921"
                           xFract="0.48072155"
                           y3="4.68856"
                           yFract="0.53042608"
                           z3="6.91453"
                           zFract="0.83564055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95276"
                           xFract="0.33405159"
                           y3="6.21183"
                           yFract="0.70275664"
                           z3="0.14534"
                           zFract="0.01756475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56158"
                           xFract="0.51606058"
                           y3="7.14082"
                           yFract="0.80785512"
                           z3="1.6678"
                           zFract="0.20155836"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68943"
                           xFract="0.30426054"
                           y3="5.5654"
                           yFract="0.62962473"
                           z3="2.69693"
                           zFract="0.32593163"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45206"
                           xFract="0.50367037"
                           y3="7.23449"
                           yFract="0.81845219"
                           z3="4.14595"
                           zFract="0.50104981"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58805"
                           xFract="0.29279122"
                           y3="6.35517"
                           yFract="0.71897297"
                           z3="5.49913"
                           zFract="0.66458545"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52923"
                           xFract="0.51240076"
                           y3="7.51076"
                           yFract="0.84970716"
                           z3="6.9443"
                           zFract="0.83923834"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80247"
                           xFract="0.65644493"
                           y3="0.01273"
                           yFract="0.00144017"
                           z3="0.30829"
                           zFract="0.03725772"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.37541"
                           xFract="0.83439475"
                           y3="1.68965"
                           yFract="0.19115345"
                           z3="1.10167"
                           zFract="0.13313994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04124"
                           xFract="0.68345745"
                           y3="0.10562"
                           yFract="0.011949"
                           z3="2.78172"
                           zFract="0.33617875"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23349"
                           xFract="0.81833906"
                           y3="1.6440"
                           yFract="0.18598898"
                           z3="4.1427"
                           zFract="0.50065704"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19615"
                           xFract="0.70098273"
                           y3="8.58236"
                           yFract="0.97093939"
                           z3="5.37337"
                           zFract="0.64938699"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27075"
                           xFract="0.82255435"
                           y3="1.32413"
                           yFract="0.14980145"
                           z3="6.94847"
                           zFract="0.83974229"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78607"
                           xFract="0.65458956"
                           y3="3.12793"
                           yFract="0.35386892"
                           z3="8.05249"
                           zFract="0.97316624"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50804"
                           xFract="0.84939944"
                           y3="4.36854"
                           yFract="0.49422159"
                           z3="1.13163"
                           zFract="0.13676069"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85493"
                           xFract="0.66237983"
                           y3="3.1189"
                           yFract="0.35284734"
                           z3="2.81065"
                           zFract="0.33967502"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46066"
                           xFract="0.84403925"
                           y3="4.37084"
                           yFract="0.49448179"
                           z3="4.31999"
                           zFract="0.52208303"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82612"
                           xFract="0.6591205"
                           y3="3.10256"
                           yFract="0.35099876"
                           z3="5.5114"
                           zFract="0.66606831"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46139"
                           xFract="0.84412183"
                           y3="4.65958"
                           yFract="0.52714752"
                           z3="7.03763"
                           zFract="0.85051753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85857"
                           xFract="0.66279163"
                           y3="5.97196"
                           yFract="0.67561967"
                           z3="0.16761"
                           zFract="0.02025614"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64715"
                           xFract="0.86513723"
                           y3="7.41912"
                           yFract="0.83933975"
                           z3="1.28575"
                           zFract="0.15538653"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97581"
                           xFract="0.67605523"
                           y3="5.63224"
                           yFract="0.63718647"
                           z3="2.81386"
                           zFract="0.34006296"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45306"
                           xFract="0.84317945"
                           y3="6.97821"
                           yFract="0.78945872"
                           z3="3.69176"
                           zFract="0.44615966"/>
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                           id="a53"
                           x3="6.0980"
                           xFract="0.68987882"
                           y3="6.02949"
                           yFract="0.68212815"
                           z3="5.61032"
                           zFract="0.67802307"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42138"
                           xFract="0.83959542"
                           y3="7.2916"
                           yFract="0.82491316"
                           z3="7.1496"
                           zFract="0.86404942"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s14;;s14s16s19;;s4s6s22;s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s24s27s28;s12s28;s8s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;s35;s20;s3s9s37;s3s20s22s37s38;s3s5s9s39;s34s36;s5;s24s30s42;s9s38;s20s22s26s40s44;s9s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s46s50s51;s17s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.696">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0046"
                           xFract="0.00052041"
                           y3="0.16152"
                           yFract="0.01827308"
                           z3="0.08884"
                           zFract="0.01073657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53577"
                           xFract="0.1737447"
                           y3="1.37547"
                           yFract="0.15560965"
                           z3="1.54013"
                           zFract="0.18612908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55723"
                           xFract="0.96809639"
                           y3="0.2224"
                           yFract="0.02516055"
                           z3="2.79358"
                           zFract="0.33761206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61085"
                           xFract="0.18223865"
                           y3="1.30603"
                           yFract="0.14775376"
                           z3="4.18405"
                           zFract="0.5056543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54672"
                           xFract="0.96690737"
                           y3="0.00737"
                           yFract="0.00083378"
                           z3="5.40485"
                           zFract="0.65319144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.36135"
                           xFract="0.15401222"
                           y3="1.26237"
                           yFract="0.14281442"
                           z3="6.75109"
                           zFract="0.81588836"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17092"
                           xFract="0.01933652"
                           y3="2.79371"
                           yFract="0.31605795"
                           z3="8.08324"
                           zFract="0.97688246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65811"
                           xFract="0.18758527"
                           y3="4.21271"
                           yFract="0.47659223"
                           z3="1.08359"
                           zFract="0.13095492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80044"
                           xFract="0.99561121"
                           y3="2.96474"
                           yFract="0.33540691"
                           z3="2.65112"
                           zFract="0.32039537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.40345"
                           xFract="0.15877508"
                           y3="4.25117"
                           yFract="0.48094329"
                           z3="4.21511"
                           zFract="0.50940799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02877"
                           xFract="0.00325481"
                           y3="2.77458"
                           yFract="0.31389373"
                           z3="5.54976"
                           zFract="0.67070422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7610"
                           xFract="0.19922542"
                           y3="4.48845"
                           yFract="0.50778724"
                           z3="6.88294"
                           zFract="0.83182281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33655"
                           xFract="0.03807457"
                           y3="5.91335"
                           yFract="0.668989"
                           z3="8.27451"
                           zFract="0.99999798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26589"
                           xFract="0.14321264"
                           y3="7.6142"
                           yFract="0.86140953"
                           z3="1.56405"
                           zFract="0.18901988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10782"
                           xFract="0.01219789"
                           y3="5.61752"
                           yFract="0.63552117"
                           z3="2.72239"
                           zFract="0.32900855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46335"
                           xFract="0.16555168"
                           y3="7.47427"
                           yFract="0.84557897"
                           z3="3.9492"
                           zFract="0.47727201"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78709"
                           xFract="0.9941009"
                           y3="6.03121"
                           yFract="0.68232274"
                           z3="5.51386"
                           zFract="0.66636561"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19973"
                           xFract="0.13572783"
                           y3="7.66871"
                           yFract="0.86757636"
                           z3="6.92884"
                           zFract="0.83736995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.88112"
                           xFract="0.32594681"
                           y3="8.68728"
                           yFract="0.9828092"
                           z3="0.16782"
                           zFract="0.02028152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.42041"
                           xFract="0.50008974"
                           y3="1.65347"
                           yFract="0.18706034"
                           z3="1.31557"
                           zFract="0.15899036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2262"
                           xFract="0.3649864"
                           y3="8.72693"
                           yFract="0.98729488"
                           z3="2.69834"
                           zFract="0.32610204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51437"
                           xFract="0.51071962"
                           y3="1.42576"
                           yFract="0.16129905"
                           z3="4.09966"
                           zFract="0.49545553"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9945"
                           xFract="0.33877372"
                           y3="0.13235"
                           yFract="0.01497302"
                           z3="5.61998"
                           zFract="0.67919051"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43113"
                           xFract="0.50130252"
                           y3="1.41458"
                           yFract="0.16003424"
                           z3="6.77699"
                           zFract="0.81901845"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.80717"
                           xFract="0.3175807"
                           y3="2.45376"
                           yFract="0.27759873"
                           z3="8.14681"
                           zFract="0.98456508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20899"
                           xFract="0.47617138"
                           y3="4.35919"
                           yFract="0.4931638"
                           z3="1.2939"
                           zFract="0.15637148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76655"
                           xFract="0.31298528"
                           y3="2.81233"
                           yFract="0.31816447"
                           z3="2.87877"
                           zFract="0.34790751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17514"
                           xFract="0.47234186"
                           y3="4.60252"
                           yFract="0.52069221"
                           z3="4.39134"
                           zFract="0.53070588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94874"
                           xFract="0.3335968"
                           y3="2.80731"
                           yFract="0.31759654"
                           z3="5.39121"
                           zFract="0.65154301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23765"
                           xFract="0.47941374"
                           y3="4.69965"
                           yFract="0.53168072"
                           z3="6.90056"
                           zFract="0.83395223"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94968"
                           xFract="0.33370314"
                           y3="6.21644"
                           yFract="0.70327817"
                           z3="0.15891"
                           zFract="0.01920472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56823"
                           xFract="0.51681291"
                           y3="7.13151"
                           yFract="0.80680186"
                           z3="1.68125"
                           zFract="0.20318383"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67758"
                           xFract="0.30291993"
                           y3="5.56538"
                           yFract="0.62962247"
                           z3="2.70464"
                           zFract="0.32686341"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46421"
                           xFract="0.50504492"
                           y3="7.22917"
                           yFract="0.81785033"
                           z3="4.15142"
                           zFract="0.50171087"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57933"
                           xFract="0.29180471"
                           y3="6.36372"
                           yFract="0.71994025"
                           z3="5.49569"
                           zFract="0.66416971"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54268"
                           xFract="0.51392239"
                           y3="7.5099"
                           yFract="0.84960987"
                           z3="6.95406"
                           zFract="0.84041786"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78845"
                           xFract="0.65485882"
                           y3="0.01254"
                           yFract="0.00141868"
                           z3="0.31627"
                           zFract="0.03822213"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38897"
                           xFract="0.83592882"
                           y3="1.70768"
                           yFract="0.19319322"
                           z3="1.10293"
                           zFract="0.13329222"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.03375"
                           xFract="0.68261009"
                           y3="0.09999"
                           yFract="0.01131207"
                           z3="2.77368"
                           zFract="0.33520709"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23659"
                           xFract="0.81868977"
                           y3="1.63928"
                           yFract="0.18545499"
                           z3="4.13489"
                           zFract="0.49971318"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19133"
                           xFract="0.70043743"
                           y3="8.59816"
                           yFract="0.97272688"
                           z3="5.38017"
                           zFract="0.65020879"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27472"
                           xFract="0.82300349"
                           y3="1.32701"
                           yFract="0.15012727"
                           z3="6.95028"
                           zFract="0.83996104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77946"
                           xFract="0.65384176"
                           y3="3.13552"
                           yFract="0.35472759"
                           z3="8.04474"
                           zFract="0.97222963"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50153"
                           xFract="0.84866295"
                           y3="4.37177"
                           yFract="0.494587"
                           z3="1.13195"
                           zFract="0.13679937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86856"
                           xFract="0.66392182"
                           y3="3.1312"
                           yFract="0.35423886"
                           z3="2.81363"
                           zFract="0.34003516"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45081"
                           xFract="0.8429249"
                           y3="4.36666"
                           yFract="0.4940089"
                           z3="4.32708"
                           zFract="0.52293988"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81702"
                           xFract="0.658091"
                           y3="3.10553"
                           yFract="0.35133476"
                           z3="5.50968"
                           zFract="0.66586044"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46572"
                           xFract="0.8446117"
                           y3="4.64022"
                           yFract="0.52495728"
                           z3="7.03914"
                           zFract="0.85070002"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86422"
                           xFract="0.66343083"
                           y3="5.97189"
                           yFract="0.67561175"
                           z3="0.17683"
                           zFract="0.02137041"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63832"
                           xFract="0.86413828"
                           y3="7.40784"
                           yFract="0.83806362"
                           z3="1.28138"
                           zFract="0.1548584"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97941"
                           xFract="0.6764625"
                           y3="5.6485"
                           yFract="0.639026"
                           z3="2.8110"
                           zFract="0.33971732"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4549"
                           xFract="0.84338761"
                           y3="6.98161"
                           yFract="0.78984337"
                           z3="3.69831"
                           zFract="0.44695124"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0912"
                           xFract="0.68910953"
                           y3="6.03321"
                           yFract="0.682549"
                           z3="5.62135"
                           zFract="0.67935608"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42137"
                           xFract="0.83959429"
                           y3="7.29085"
                           yFract="0.82482831"
                           z3="7.15357"
                           zFract="0.86452921"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s14;;s14s16s19;;s4s6s22;s22s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s23s24s27s28;s12s28;s8s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;;s20;s3s9s37;s3s20s22s37s38;s3s5s9s39;s34s36;s5;s24s30s42;s9s38;s20s22s26s40s44;s9s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s46s50s51;s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.697">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00815"
                           xFract="0.00092203"
                           y3="0.16376"
                           yFract="0.01852649"
                           z3="0.08907"
                           zFract="0.01076436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53383"
                           xFract="0.17352523"
                           y3="1.36624"
                           yFract="0.15456544"
                           z3="1.5311"
                           zFract="0.18503777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55793"
                           xFract="0.96817558"
                           y3="0.2289"
                           yFract="0.02589591"
                           z3="2.78664"
                           zFract="0.33677334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61347"
                           xFract="0.18253506"
                           y3="1.30017"
                           yFract="0.14709081"
                           z3="4.18092"
                           zFract="0.50527603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56066"
                           xFract="0.96848443"
                           y3="0.00667"
                           yFract="0.00075459"
                           z3="5.42818"
                           zFract="0.65601094"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35063"
                           xFract="0.15279945"
                           y3="1.25694"
                           yFract="0.14220011"
                           z3="6.74679"
                           zFract="0.81536869"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16216"
                           xFract="0.01834548"
                           y3="2.80475"
                           yFract="0.31730692"
                           z3="8.08014"
                           zFract="0.97650782"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66653"
                           xFract="0.18853784"
                           y3="4.22202"
                           yFract="0.47764549"
                           z3="1.08103"
                           zFract="0.13064554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79081"
                           xFract="0.99452175"
                           y3="2.95976"
                           yFract="0.33484351"
                           z3="2.66682"
                           zFract="0.32229276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39715"
                           xFract="0.15806235"
                           y3="4.25006"
                           yFract="0.48081771"
                           z3="4.22453"
                           zFract="0.51054642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01711"
                           xFract="0.00193569"
                           y3="2.75878"
                           yFract="0.31210625"
                           z3="5.54236"
                           zFract="0.66980991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76601"
                           xFract="0.19979221"
                           y3="4.47188"
                           yFract="0.50591264"
                           z3="6.89283"
                           zFract="0.83301804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34142"
                           xFract="0.03862552"
                           y3="5.91112"
                           yFract="0.66873672"
                           z3="0.00509"
                           zFract="0.00061514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26244"
                           xFract="0.14282234"
                           y3="7.61314"
                           yFract="0.86128961"
                           z3="1.57164"
                           zFract="0.18993715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11209"
                           xFract="0.01268096"
                           y3="5.61097"
                           yFract="0.63478015"
                           z3="2.72131"
                           zFract="0.32887803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45193"
                           xFract="0.16425972"
                           y3="7.4789"
                           yFract="0.84610278"
                           z3="3.94203"
                           zFract="0.4764055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78887"
                           xFract="0.99430228"
                           y3="6.02867"
                           yFract="0.68203538"
                           z3="5.5012"
                           zFract="0.66483561"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21584"
                           xFract="0.13755039"
                           y3="7.66515"
                           yFract="0.86717361"
                           z3="6.91341"
                           zFract="0.83550519"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.89007"
                           xFract="0.32695935"
                           y3="8.70275"
                           yFract="0.98455935"
                           z3="0.16881"
                           zFract="0.02040117"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40663"
                           xFract="0.49853078"
                           y3="1.66033"
                           yFract="0.18783642"
                           z3="1.29834"
                           zFract="0.15690807"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23335"
                           xFract="0.36579529"
                           y3="8.73221"
                           yFract="0.98789222"
                           z3="2.68378"
                           zFract="0.32434242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51458"
                           xFract="0.51074338"
                           y3="1.41003"
                           yFract="0.15951949"
                           z3="4.10145"
                           zFract="0.49567186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99638"
                           xFract="0.33898641"
                           y3="0.13044"
                           yFract="0.01475694"
                           z3="5.6041"
                           zFract="0.67727137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43806"
                           xFract="0.50208652"
                           y3="1.40697"
                           yFract="0.1591733"
                           z3="6.76382"
                           zFract="0.81742682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8094"
                           xFract="0.31783299"
                           y3="2.45176"
                           yFract="0.27737247"
                           z3="8.13554"
                           zFract="0.98320307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20833"
                           xFract="0.47609671"
                           y3="4.37215"
                           yFract="0.49462999"
                           z3="1.30239"
                           zFract="0.15739752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7569"
                           xFract="0.31189356"
                           y3="2.80846"
                           yFract="0.31772664"
                           z3="2.88898"
                           zFract="0.34914142"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18582"
                           xFract="0.47355011"
                           y3="4.59619"
                           yFract="0.51997608"
                           z3="4.38747"
                           zFract="0.53023818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97129"
                           xFract="0.33614793"
                           y3="2.79822"
                           yFract="0.31656817"
                           z3="5.38514"
                           zFract="0.65080943"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22611"
                           xFract="0.4781082"
                           y3="4.71076"
                           yFract="0.53293761"
                           z3="6.88634"
                           zFract="0.83223371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94591"
                           xFract="0.33327664"
                           y3="6.22075"
                           yFract="0.70376577"
                           z3="0.1720"
                           zFract="0.02078669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57439"
                           xFract="0.5175098"
                           y3="7.1227"
                           yFract="0.80580516"
                           z3="1.69457"
                           zFract="0.20479359"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66623"
                           xFract="0.30163588"
                           y3="5.56726"
                           yFract="0.62983515"
                           z3="2.71282"
                           zFract="0.32785199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47653"
                           xFract="0.50643871"
                           y3="7.22383"
                           yFract="0.8172462"
                           z3="4.15726"
                           zFract="0.50241665"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57224"
                           xFract="0.29100261"
                           y3="6.3706"
                           yFract="0.7207186"
                           z3="5.49343"
                           zFract="0.66389658"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55602"
                           xFract="0.51543157"
                           y3="7.5087"
                           yFract="0.84947411"
                           z3="6.9635"
                           zFract="0.84155871"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77463"
                           xFract="0.65329533"
                           y3="0.01179"
                           yFract="0.00133383"
                           z3="0.32324"
                           zFract="0.03906447"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40106"
                           xFract="0.83729658"
                           y3="1.72613"
                           yFract="0.19528051"
                           z3="1.10579"
                           zFract="0.13363786"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02583"
                           xFract="0.68171409"
                           y3="0.09359"
                           yFract="0.01058802"
                           z3="2.76509"
                           zFract="0.33416896"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23958"
                           xFract="0.81902803"
                           y3="1.63526"
                           yFract="0.1850002"
                           z3="4.12757"
                           zFract="0.49882853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18512"
                           xFract="0.69973488"
                           y3="8.61412"
                           yFract="0.97453246"
                           z3="5.38682"
                           zFract="0.65101246"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2778"
                           xFract="0.82335193"
                           y3="1.33077"
                           yFract="0.15055265"
                           z3="6.95165"
                           zFract="0.8401266"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77281"
                           xFract="0.65308943"
                           y3="3.14286"
                           yFract="0.35555798"
                           z3="8.03727"
                           zFract="0.97132686"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49467"
                           xFract="0.84788687"
                           y3="4.37497"
                           yFract="0.49494902"
                           z3="1.13313"
                           zFract="0.13694197"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88205"
                           xFract="0.66544797"
                           y3="3.14367"
                           yFract="0.35564962"
                           z3="2.8161"
                           zFract="0.34033367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44128"
                           xFract="0.84184675"
                           y3="4.36246"
                           yFract="0.49353374"
                           z3="4.33376"
                           zFract="0.52374718"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80753"
                           xFract="0.65701738"
                           y3="3.10846"
                           yFract="0.35166624"
                           z3="5.50867"
                           zFract="0.66573838"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47031"
                           xFract="0.84513097"
                           y3="4.61968"
                           yFract="0.52263355"
                           z3="7.03971"
                           zFract="0.8507689"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86995"
                           xFract="0.66407907"
                           y3="5.97088"
                           yFract="0.67549749"
                           z3="0.18546"
                           zFract="0.02241337"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62809"
                           xFract="0.86298094"
                           y3="7.39531"
                           yFract="0.83664607"
                           z3="1.27791"
                           zFract="0.15443905"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98169"
                           xFract="0.67672044"
                           y3="5.6631"
                           yFract="0.64067772"
                           z3="2.80713"
                           zFract="0.33924962"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4571"
                           xFract="0.8436365"
                           y3="6.98799"
                           yFract="0.79056515"
                           z3="3.70715"
                           zFract="0.44801958"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0835"
                           xFract="0.68823841"
                           y3="6.03638"
                           yFract="0.68290763"
                           z3="5.63192"
                           zFract="0.68063349"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42145"
                           xFract="0.83960334"
                           y3="7.29106"
                           yFract="0.82485206"
                           z3="7.15721"
                           zFract="0.86496911"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s8;s13;s8s10s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s23s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;;s20;s3s9s37;s3s20s22s37;s3s5s9s39;s34s36;s5;s24s30s42;s9s38;s20s22s26s40s44;s9s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s50s51;s28s30s34s36s41s46s48s52;s17s41s48s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.698">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01129"
                           xFract="0.00127726"
                           y3="0.16634"
                           yFract="0.01881837"
                           z3="0.08934"
                           zFract="0.01079699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53115"
                           xFract="0.17322203"
                           y3="1.35677"
                           yFract="0.15349408"
                           z3="1.52219"
                           zFract="0.18396098"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55923"
                           xFract="0.96832265"
                           y3="0.23546"
                           yFract="0.02663806"
                           z3="2.77981"
                           zFract="0.33594792"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61404"
                           xFract="0.18259954"
                           y3="1.29353"
                           yFract="0.14633961"
                           z3="4.1770"
                           zFract="0.50480229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57548"
                           xFract="0.97016104"
                           y3="0.00526"
                           yFract="0.00059507"
                           z3="5.45068"
                           zFract="0.65873013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34019"
                           xFract="0.15161835"
                           y3="1.25166"
                           yFract="0.14160278"
                           z3="6.74242"
                           zFract="0.81484057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15344"
                           xFract="0.01735897"
                           y3="2.81686"
                           yFract="0.31867695"
                           z3="8.07696"
                           zFract="0.97612351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67452"
                           xFract="0.18944177"
                           y3="4.23086"
                           yFract="0.47864557"
                           z3="1.07902"
                           zFract="0.13040263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78165"
                           xFract="0.99348546"
                           y3="2.95469"
                           yFract="0.33426993"
                           z3="2.68314"
                           zFract="0.32426507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39056"
                           xFract="0.15731681"
                           y3="4.24953"
                           yFract="0.48075775"
                           z3="4.23514"
                           zFract="0.51182867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00504"
                           xFract="0.00057019"
                           y3="2.74355"
                           yFract="0.31038325"
                           z3="5.5351"
                           zFract="0.66893252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77046"
                           xFract="0.20029565"
                           y3="4.4548"
                           yFract="0.50398035"
                           z3="6.9021"
                           zFract="0.83413835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3459"
                           xFract="0.03913235"
                           y3="5.90867"
                           yFract="0.66845954"
                           z3="0.01043"
                           zFract="0.0012605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25961"
                           xFract="0.14250218"
                           y3="7.61105"
                           yFract="0.86105317"
                           z3="1.57922"
                           zFract="0.19085321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11719"
                           xFract="0.01325794"
                           y3="5.60392"
                           yFract="0.63398257"
                           z3="2.71908"
                           zFract="0.32860852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43912"
                           xFract="0.1628105"
                           y3="7.48472"
                           yFract="0.8467612"
                           z3="3.93442"
                           zFract="0.47548581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7916"
                           xFract="0.99461113"
                           y3="6.02598"
                           yFract="0.68173106"
                           z3="5.48858"
                           zFract="0.66331045"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.23294"
                           xFract="0.13948495"
                           y3="7.66082"
                           yFract="0.86668375"
                           z3="6.89763"
                           zFract="0.83359813"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90014"
                           xFract="0.32809858"
                           y3="8.71891"
                           yFract="0.98638756"
                           z3="0.16905"
                           zFract="0.02043017"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39338"
                           xFract="0.49703178"
                           y3="1.66727"
                           yFract="0.18862156"
                           z3="1.28226"
                           zFract="0.15496476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23982"
                           xFract="0.36652726"
                           y3="8.73833"
                           yFract="0.98858459"
                           z3="2.6696"
                           zFract="0.32262873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51523"
                           xFract="0.51081692"
                           y3="1.39443"
                           yFract="0.15775463"
                           z3="4.10346"
                           zFract="0.49591477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99872"
                           xFract="0.33925114"
                           y3="0.12581"
                           yFract="0.01423313"
                           z3="5.58709"
                           zFract="0.67521566"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44711"
                           xFract="0.50311037"
                           y3="1.39921"
                           yFract="0.1582954"
                           z3="6.75151"
                           zFract="0.81593912"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81181"
                           xFract="0.31810564"
                           y3="2.45169"
                           yFract="0.27736455"
                           z3="8.12341"
                           zFract="0.98173712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20815"
                           xFract="0.47607635"
                           y3="4.38472"
                           yFract="0.49605206"
                           z3="1.31087"
                           zFract="0.15842235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74903"
                           xFract="0.31100321"
                           y3="2.80602"
                           yFract="0.3174506"
                           z3="2.89843"
                           zFract="0.35028348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19699"
                           xFract="0.47481379"
                           y3="4.59027"
                           yFract="0.51930634"
                           z3="4.38287"
                           zFract="0.52968226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99417"
                           xFract="0.33873638"
                           y3="2.78947"
                           yFract="0.31557827"
                           z3="5.38058"
                           zFract="0.65025834"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21463"
                           xFract="0.47680944"
                           y3="4.72191"
                           yFract="0.53419903"
                           z3="6.87198"
                           zFract="0.83049826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94149"
                           xFract="0.33277659"
                           y3="6.22482"
                           yFract="0.70422622"
                           z3="0.18455"
                           zFract="0.02230339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5799"
                           xFract="0.51813316"
                           y3="7.11446"
                           yFract="0.80487296"
                           z3="1.70764"
                           zFract="0.20637313"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65545"
                           xFract="0.30041632"
                           y3="5.57105"
                           yFract="0.63026392"
                           z3="2.72155"
                           zFract="0.32890703"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48891"
                           xFract="0.50783928"
                           y3="7.21855"
                           yFract="0.81664886"
                           z3="4.16348"
                           zFract="0.50316836"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56688"
                           xFract="0.29039622"
                           y3="6.37568"
                           yFract="0.72129331"
                           z3="5.49225"
                           zFract="0.66375398"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5691"
                           xFract="0.51691134"
                           y3="7.50717"
                           yFract="0.84930102"
                           z3="6.97259"
                           zFract="0.84265726"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76113"
                           xFract="0.65176805"
                           y3="0.0106"
                           yFract="0.0011992"
                           z3="0.32919"
                           zFract="0.03978354"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41148"
                           xFract="0.83847542"
                           y3="1.74483"
                           yFract="0.19739608"
                           z3="1.11019"
                           zFract="0.13416961"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01757"
                           xFract="0.68077962"
                           y3="0.08646"
                           yFract="0.00978139"
                           z3="2.75603"
                           zFract="0.33307404"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24233"
                           xFract="0.81933914"
                           y3="1.63187"
                           yFract="0.18461669"
                           z3="4.12078"
                           zFract="0.49800794"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.17762"
                           xFract="0.69888639"
                           y3="8.63018"
                           yFract="0.97634936"
                           z3="5.39331"
                           zFract="0.6517968"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2799"
                           xFract="0.82358951"
                           y3="1.33542"
                           yFract="0.15107871"
                           z3="6.95268"
                           zFract="0.84025108"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76607"
                           xFract="0.65232692"
                           y3="3.14995"
                           yFract="0.35636008"
                           z3="8.03014"
                           zFract="0.97046518"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48754"
                           xFract="0.84708024"
                           y3="4.37811"
                           yFract="0.49530426"
                           z3="1.13522"
                           zFract="0.13719455"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89526"
                           xFract="0.66694244"
                           y3="3.1562"
                           yFract="0.35706716"
                           z3="2.8180"
                           zFract="0.34056329"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43212"
                           xFract="0.84081046"
                           y3="4.35836"
                           yFract="0.4930699"
                           z3="4.34002"
                           zFract="0.52450372"/>
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                           id="a47"
                           x3="5.79768"
                           xFract="0.65590303"
                           y3="3.11124"
                           yFract="0.35198075"
                           z3="5.50834"
                           zFract="0.6656985"/>
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                           id="a48"
                           x3="7.47519"
                           xFract="0.84568306"
                           y3="4.59814"
                           yFract="0.52019669"
                           z3="7.03923"
                           zFract="0.8507109"/>
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                           id="a49"
                           x3="5.87571"
                           xFract="0.66473071"
                           y3="5.96888"
                           yFract="0.67527122"
                           z3="0.19338"
                           zFract="0.02337052"/>
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                           id="a50"
                           x3="7.61658"
                           xFract="0.86167879"
                           y3="7.38166"
                           yFract="0.83510182"
                           z3="1.27544"
                           zFract="0.15414054"/>
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                           id="a51"
                           x3="5.98278"
                           xFract="0.67684376"
                           y3="5.67588"
                           yFract="0.64212355"
                           z3="2.80238"
                           zFract="0.33867557"/>
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                           id="a52"
                           x3="7.45972"
                           xFract="0.8439329"
                           y3="6.99733"
                           yFract="0.79162181"
                           z3="3.71822"
                           zFract="0.44935742"/>
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                           id="a53"
                           x3="6.07501"
                           xFract="0.68727792"
                           y3="6.03895"
                           yFract="0.68319838"
                           z3="5.64204"
                           zFract="0.68185652"/>
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                           id="a54"
                           x3="7.42166"
                           xFract="0.8396271"
                           y3="7.29219"
                           yFract="0.8249799"
                           z3="7.16045"
                           zFract="0.86536068"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;s3;s4;s6;;;;s4s6s7s10;s7;s8;s13;s8s10s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s7s12s24;s8;s2s4s8s10s20s22s26;;s4s6s10s12s22s23s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s28s34;;s20;s3s9s37;s3s22s37;s3s5s9s39;s34s36;s5;s24s30s42;s9s38;s20s22s26s38s40s44;s9s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s50s51;s28s30s34s36s41s46s48s52;s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.699">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01396"
                           xFract="0.00157932"
                           y3="0.16903"
                           yFract="0.0191227"
                           z3="0.08964"
                           zFract="0.01083325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52779"
                           xFract="0.17284191"
                           y3="1.34729"
                           yFract="0.15242159"
                           z3="1.51347"
                           zFract="0.18290714"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56102"
                           xFract="0.96852516"
                           y3="0.24199"
                           yFract="0.02737681"
                           z3="2.77307"
                           zFract="0.33513337"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61252"
                           xFract="0.18242758"
                           y3="1.28612"
                           yFract="0.1455013"
                           z3="4.1723"
                           zFract="0.50423428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59088"
                           xFract="0.97190328"
                           y3="0.00313"
                           yFract="0.0003541"
                           z3="5.47211"
                           zFract="0.66132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.33027"
                           xFract="0.15049608"
                           y3="1.24663"
                           yFract="0.14103372"
                           z3="6.73804"
                           zFract="0.81431123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14495"
                           xFract="0.01639848"
                           y3="2.8300"
                           yFract="0.32016351"
                           z3="8.07366"
                           zFract="0.97572469"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68208"
                           xFract="0.19029704"
                           y3="4.23907"
                           yFract="0.47957439"
                           z3="1.07762"
                           zFract="0.13023343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77307"
                           xFract="0.99251479"
                           y3="2.94961"
                           yFract="0.33369522"
                           z3="2.7000"
                           zFract="0.32630265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.38374"
                           xFract="0.15654525"
                           y3="4.24951"
                           yFract="0.48075549"
                           z3="4.24699"
                           zFract="0.51326078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83187"
                           xFract="0.99916695"
                           y3="2.72895"
                           yFract="0.30873152"
                           z3="5.52799"
                           zFract="0.66807326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77432"
                           xFract="0.20073234"
                           y3="4.4373"
                           yFract="0.50200054"
                           z3="6.91063"
                           zFract="0.83516922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34994"
                           xFract="0.03958941"
                           y3="5.90608"
                           yFract="0.66816653"
                           z3="0.01589"
                           zFract="0.00192035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25745"
                           xFract="0.14225781"
                           y3="7.60798"
                           yFract="0.86070585"
                           z3="1.5866"
                           zFract="0.19174511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12295"
                           xFract="0.01390958"
                           y3="5.59645"
                           yFract="0.63313748"
                           z3="2.71579"
                           zFract="0.32821092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42502"
                           xFract="0.16121534"
                           y3="7.4917"
                           yFract="0.84755087"
                           z3="3.92654"
                           zFract="0.47453349"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79524"
                           xFract="0.99502293"
                           y3="6.02313"
                           yFract="0.68140863"
                           z3="5.47614"
                           zFract="0.66180704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25089"
                           xFract="0.14151566"
                           y3="7.65577"
                           yFract="0.86611243"
                           z3="6.88185"
                           zFract="0.83169108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91124"
                           xFract="0.32935435"
                           y3="8.73555"
                           yFract="0.98827008"
                           z3="0.16845"
                           zFract="0.02035766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3808"
                           xFract="0.49560858"
                           y3="1.67437"
                           yFract="0.1894248"
                           z3="1.26751"
                           zFract="0.15318218"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2456"
                           xFract="0.36718116"
                           y3="8.74521"
                           yFract="0.98936294"
                           z3="2.65591"
                           zFract="0.32097425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5164"
                           xFract="0.51094928"
                           y3="1.37906"
                           yFract="0.15601579"
                           z3="4.10557"
                           zFract="0.49616977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0015"
                           xFract="0.33956564"
                           y3="0.11845"
                           yFract="0.01340048"
                           z3="5.56914"
                           zFract="0.67304635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45825"
                           xFract="0.50437066"
                           y3="1.39125"
                           yFract="0.15739487"
                           z3="6.74015"
                           zFract="0.81456623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81427"
                           xFract="0.31838394"
                           y3="2.45355"
                           yFract="0.27757497"
                           z3="8.11035"
                           zFract="0.98015878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20847"
                           xFract="0.47611255"
                           y3="4.39686"
                           yFract="0.49742548"
                           z3="1.31934"
                           zFract="0.15944598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74296"
                           xFract="0.3103165"
                           y3="2.80503"
                           yFract="0.3173386"
                           z3="2.90698"
                           zFract="0.35131677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20855"
                           xFract="0.4761216"
                           y3="4.58485"
                           yFract="0.51869316"
                           z3="4.37743"
                           zFract="0.52902482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01719"
                           xFract="0.34134068"
                           y3="2.78109"
                           yFract="0.31463022"
                           z3="5.37755"
                           zFract="0.64989216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20328"
                           xFract="0.47552539"
                           y3="4.73312"
                           yFract="0.53546724"
                           z3="6.85757"
                           zFract="0.82875677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93646"
                           xFract="0.33220754"
                           y3="6.22873"
                           yFract="0.70466857"
                           z3="0.19649"
                           zFract="0.02374637"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58461"
                           xFract="0.51866601"
                           y3="7.10686"
                           yFract="0.80401315"
                           z3="1.72032"
                           zFract="0.20790555"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64531"
                           xFract="0.29926916"
                           y3="5.57673"
                           yFract="0.63090651"
                           z3="2.73087"
                           zFract="0.33003338"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50125"
                           xFract="0.50923533"
                           y3="7.21343"
                           yFract="0.81606963"
                           z3="4.17002"
                           zFract="0.50395874"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56334"
                           xFract="0.28999573"
                           y3="6.37883"
                           yFract="0.72164968"
                           z3="5.49198"
                           zFract="0.66372135"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58178"
                           xFract="0.51834585"
                           y3="7.50531"
                           yFract="0.84909059"
                           z3="6.9813"
                           zFract="0.84370989"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74811"
                           xFract="0.65029507"
                           y3="0.00904"
                           yFract="0.00102271"
                           z3="0.33411"
                           zFract="0.04037814"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42008"
                           xFract="0.83944835"
                           y3="1.7636"
                           yFract="0.19951956"
                           z3="1.11604"
                           zFract="0.1348766"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00907"
                           xFract="0.679818"
                           y3="0.07868"
                           yFract="0.00890122"
                           z3="2.74658"
                           zFract="0.33193198"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2447"
                           xFract="0.81960727"
                           y3="1.62899"
                           yFract="0.18429087"
                           z3="4.11458"
                           zFract="0.49725865"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16899"
                           xFract="0.69791006"
                           y3="8.64627"
                           yFract="0.97816966"
                           z3="5.39962"
                           zFract="0.65255938"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28098"
                           xFract="0.82371169"
                           y3="1.34095"
                           yFract="0.15170433"
                           z3="6.95345"
                           zFract="0.84034414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75918"
                           xFract="0.65154744"
                           y3="3.15676"
                           yFract="0.35713051"
                           z3="8.02338"
                           zFract="0.96964821"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48018"
                           xFract="0.84624758"
                           y3="4.38118"
                           yFract="0.49565157"
                           z3="1.13824"
                           zFract="0.13755953"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90807"
                           xFract="0.66839167"
                           y3="3.1687"
                           yFract="0.35848131"
                           z3="2.8193"
                           zFract="0.3407204"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42338"
                           xFract="0.83982169"
                           y3="4.35448"
                           yFract="0.49263095"
                           z3="4.34588"
                           zFract="0.52521191"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78751"
                           xFract="0.65475247"
                           y3="3.11379"
                           yFract="0.35226923"
                           z3="5.50869"
                           zFract="0.6657408"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48035"
                           xFract="0.84626682"
                           y3="4.57581"
                           yFract="0.51767045"
                           z3="7.03761"
                           zFract="0.85051511"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88143"
                           xFract="0.66537783"
                           y3="5.96586"
                           yFract="0.67492956"
                           z3="0.20044"
                           zFract="0.02422374"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60397"
                           xFract="0.86025219"
                           y3="7.36706"
                           yFract="0.83345009"
                           z3="1.27405"
                           zFract="0.15397255"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9829"
                           xFract="0.67685733"
                           y3="5.68669"
                           yFract="0.64334651"
                           z3="2.79689"
                           zFract="0.33801208"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46281"
                           xFract="0.84428248"
                           y3="7.00954"
                           yFract="0.79300315"
                           z3="3.73141"
                           zFract="0.45095147"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0659"
                           xFract="0.68624729"
                           y3="6.04085"
                           yFract="0.68341333"
                           z3="5.65171"
                           zFract="0.68302517"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42204"
                           xFract="0.83967009"
                           y3="7.2942"
                           yFract="0.8252073"
                           z3="7.16321"
                           zFract="0.86569423"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.700">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.01605"
                           xFract="0.00181577"
                           y3="0.17164"
                           yFract="0.01941797"
                           z3="0.08996"
                           zFract="0.01087192"/>
                     <atom elementType="Cu"
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                           x3="1.52385"
                           xFract="0.17239617"
                           y3="1.33805"
                           yFract="0.15137625"
                           z3="1.50501"
                           zFract="0.18188472"/>
                     <atom elementType="Cu"
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                           x3="8.56323"
                           xFract="0.96877518"
                           y3="0.24841"
                           yFract="0.02810312"
                           z3="2.76639"
                           zFract="0.33432607"/>
                     <atom elementType="Cu"
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                           x3="1.60891"
                           xFract="0.18201918"
                           y3="1.27803"
                           yFract="0.14458607"
                           z3="4.16687"
                           zFract="0.50357805"/>
                     <atom elementType="Cu"
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                           x3="8.60652"
                           xFract="0.97367266"
                           y3="0.00026"
                           yFract="0.00002941"
                           z3="5.49225"
                           zFract="0.66375398"/>
                     <atom elementType="Cu"
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                           x3="1.32111"
                           xFract="0.14945979"
                           y3="1.2420"
                           yFract="0.14050992"
                           z3="6.73374"
                           zFract="0.81379156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13685"
                           xFract="0.01548211"
                           y3="2.84409"
                           yFract="0.32175754"
                           z3="8.07024"
                           zFract="0.97531138"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68919"
                           xFract="0.19110141"
                           y3="4.24648"
                           yFract="0.4804127"
                           z3="1.07689"
                           zFract="0.13014521"/>
                     <atom elementType="Cu"
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                           x3="8.76523"
                           xFract="0.99162784"
                           y3="2.94461"
                           yFract="0.33312956"
                           z3="2.71733"
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                           id="a10"
                           x3="1.37678"
                           xFract="0.15575785"
                           y3="4.24993"
                           yFract="0.480803"
                           z3="4.26009"
                           zFract="0.51484395"/>
                     <atom elementType="Cu"
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                           x3="8.8192"
                           xFract="0.99773357"
                           y3="2.71508"
                           yFract="0.30716238"
                           z3="5.52105"
                           zFract="0.66723454"/>
                     <atom elementType="Cu"
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                           x3="1.77756"
                           xFract="0.20109888"
                           y3="4.4195"
                           yFract="0.49998679"
                           z3="6.9183"
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                           xFract="0.03998989"
                           y3="5.9034"
                           yFract="0.66786334"
                           z3="0.02134"
                           zFract="0.002579"/>
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                           xFract="0.14208698"
                           y3="7.6040"
                           yFract="0.86025559"
                           z3="1.59359"
                           zFract="0.19258987"/>
                     <atom elementType="Cu"
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                           xFract="0.01461213"
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                           yFract="0.63225505"
                           z3="2.71153"
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                           y3="6.0201"
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                           z3="5.46404"
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                           yFract="0.86546871"
                           z3="6.86643"
                           zFract="0.82982753"/>
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                           xFract="0.33071759"
                           y3="8.75248"
                           yFract="0.9901854"
                           z3="0.16695"
                           zFract="0.02017638"/>
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                           y3="1.68167"
                           yFract="0.19025066"
                           z3="1.25425"
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                           xFract="0.36775361"
                           y3="8.75276"
                           yFract="0.99021708"
                           z3="2.64279"
                           zFract="0.31938866"/>
                     <atom elementType="Cu"
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                           xFract="0.51115179"
                           y3="1.36399"
                           yFract="0.15431089"
                           z3="4.10769"
                           zFract="0.49642598"/>
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                           xFract="0.33993219"
                           y3="0.10842"
                           yFract="0.01226577"
                           z3="5.55043"
                           zFract="0.6707852"/>
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                           xFract="0.50585947"
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                           yFract="0.15646492"
                           z3="6.72982"
                           zFract="0.81331782"/>
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                           xFract="0.31865546"
                           y3="2.45736"
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                           z3="8.0963"
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                           xFract="0.47620645"
                           y3="4.40849"
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                           zFract="0.1604696"/>
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                           xFract="0.30983229"
                           y3="2.80548"
                           yFract="0.31738951"
                           z3="2.91451"
                           zFract="0.35222679"/>
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                           xFract="0.47746561"
                           y3="4.58003"
                           yFract="0.51814787"
                           z3="4.37106"
                           zFract="0.52825499"/>
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                           y3="2.77315"
                           yFract="0.31373195"
                           z3="5.37602"
                           zFract="0.64970725"/>
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                           xFract="0.47426058"
                           y3="4.7444"
                           yFract="0.53674337"
                           z3="6.84322"
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                           xFract="0.33157513"
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                           yFract="0.70510299"
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;;;;s7;s8;s13;s8s10s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s6s10s12s22s23s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s20;s3s9s37;s3s22s37;s3s5s9s11s39;s34s36;s5s11;s24s30s42;s9s38;s20s22s26s38s40s44;s9s11s17s45;s22s24s28s30s40s43s46;s17s43;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s50s51;s28s30s34s36s41s46s48s52;s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.701">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01748"
                           xFract="0.00197755"
                           y3="0.17398"
                           yFract="0.0196827"
                           z3="0.09029"
                           zFract="0.0109118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5194"
                           xFract="0.17189273"
                           y3="1.32929"
                           yFract="0.15038521"
                           z3="1.49688"
                           zFract="0.18090219"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56576"
                           xFract="0.9690614"
                           y3="0.25462"
                           yFract="0.02880567"
                           z3="2.75974"
                           zFract="0.3335224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60324"
                           xFract="0.18137772"
                           y3="1.26935"
                           yFract="0.14360408"
                           z3="4.16078"
                           zFract="0.50284206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62205"
                           xFract="0.9754296"
                           y3="8.83585"
                           yFract="0.99961722"
                           z3="5.5109"
                           zFract="0.66600788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31299"
                           xFract="0.14854116"
                           y3="1.2379"
                           yFract="0.14004608"
                           z3="6.72959"
                           zFract="0.81329002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12931"
                           xFract="0.0146291"
                           y3="2.85901"
                           yFract="0.32344547"
                           z3="8.06669"
                           zFract="0.97488235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69586"
                           xFract="0.191856"
                           y3="4.25295"
                           yFract="0.48114466"
                           z3="1.07688"
                           zFract="0.130144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75823"
                           xFract="0.99083591"
                           y3="2.93978"
                           yFract="0.33258314"
                           z3="2.73509"
                           zFract="0.33054338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36975"
                           xFract="0.15496253"
                           y3="4.2507"
                           yFract="0.48089011"
                           z3="4.27445"
                           zFract="0.5165794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80636"
                           xFract="0.99628096"
                           y3="2.70201"
                           yFract="0.30568375"
                           z3="5.51431"
                           zFract="0.66641999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78011"
                           xFract="0.20138737"
                           y3="4.40151"
                           yFract="0.49795155"
                           z3="6.9250"
                           zFract="0.83690588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35648"
                           xFract="0.04032929"
                           y3="5.9007"
                           yFract="0.66755788"
                           z3="0.02666"
                           zFract="0.00322194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2551"
                           xFract="0.14199195"
                           y3="7.59917"
                           yFract="0.85970916"
                           z3="1.59998"
                           zFract="0.19336212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13564"
                           xFract="0.01534522"
                           y3="5.58063"
                           yFract="0.63134773"
                           z3="2.70643"
                           zFract="0.32707974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39342"
                           xFract="0.15764037"
                           y3="7.50884"
                           yFract="0.84948995"
                           z3="3.91074"
                           zFract="0.47262401"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80507"
                           xFract="0.99613502"
                           y3="6.01687"
                           yFract="0.68070042"
                           z3="5.45243"
                           zFract="0.65894162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2887"
                           xFract="0.14579318"
                           y3="7.64381"
                           yFract="0.86475937"
                           z3="6.85171"
                           zFract="0.82804857"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93619"
                           xFract="0.33217699"
                           y3="8.76949"
                           yFract="0.99210978"
                           z3="0.16446"
                           zFract="0.01987546"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35824"
                           xFract="0.49305633"
                           y3="1.68923"
                           yFract="0.19110594"
                           z3="1.24261"
                           zFract="0.15017294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2550"
                           xFract="0.3682446"
                           y3="8.7609"
                           yFract="0.99113798"
                           z3="2.63035"
                           zFract="0.31788525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52066"
                           xFract="0.51143122"
                           y3="1.34934"
                           yFract="0.15265351"
                           z3="4.1097"
                           zFract="0.49666889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00841"
                           xFract="0.34034738"
                           y3="0.09579"
                           yFract="0.01083691"
                           z3="5.53114"
                           zFract="0.66845394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48647"
                           xFract="0.50756324"
                           y3="1.3745"
                           yFract="0.15549991"
                           z3="6.7206"
                           zFract="0.81220356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.81893"
                           xFract="0.31891114"
                           y3="2.46307"
                           yFract="0.27865199"
                           z3="8.08122"
                           zFract="0.97663834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21063"
                           xFract="0.47635691"
                           y3="4.41958"
                           yFract="0.49999584"
                           z3="1.3363"
                           zFract="0.16149564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73615"
                           xFract="0.30954607"
                           y3="2.80738"
                           yFract="0.31760446"
                           z3="2.92093"
                           zFract="0.35300267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23256"
                           xFract="0.4788379"
                           y3="4.57587"
                           yFract="0.51767724"
                           z3="4.36368"
                           zFract="0.5273631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06289"
                           xFract="0.34651081"
                           y3="2.76566"
                           yFract="0.3128846"
                           z3="5.37596"
                           zFract="0.6497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18115"
                           xFract="0.47302178"
                           y3="4.75574"
                           yFract="0.53802629"
                           z3="6.82904"
                           zFract="0.82530884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92479"
                           xFract="0.33088729"
                           y3="6.23638"
                           yFract="0.70553403"
                           z3="0.21828"
                           zFract="0.02637976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59092"
                           xFract="0.51937988"
                           y3="7.0939"
                           yFract="0.80254696"
                           z3="1.74385"
                           zFract="0.21074921"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62724"
                           xFract="0.29722487"
                           y3="5.5936"
                           yFract="0.63281505"
                           z3="2.75148"
                           zFract="0.33252416"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52536"
                           xFract="0.51196294"
                           y3="7.20393"
                           yFract="0.81499487"
                           z3="4.18398"
                           zFract="0.50564584"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56197"
                           xFract="0.28984074"
                           y3="6.37897"
                           yFract="0.72166552"
                           z3="5.49328"
                           zFract="0.66387846"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60535"
                           xFract="0.52101237"
                           y3="7.50056"
                           yFract="0.84855321"
                           z3="6.99743"
                           zFract="0.84565925"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72395"
                           xFract="0.6475618"
                           y3="0.00514"
                           yFract="0.0005815"
                           z3="0.34089"
                           zFract="0.04119752"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43134"
                           xFract="0.84072222"
                           y3="1.80064"
                           yFract="0.20370997"
                           z3="1.13178"
                           zFract="0.13677882"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99181"
                           xFract="0.67786534"
                           y3="0.06142"
                           yFract="0.00694857"
                           z3="2.72688"
                           zFract="0.32955118"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24773"
                           xFract="0.81995006"
                           y3="1.62431"
                           yFract="0.18376141"
                           z3="4.10406"
                           zFract="0.49598728"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14889"
                           xFract="0.69563611"
                           y3="8.67827"
                           yFract="0.98178988"
                           z3="5.41166"
                           zFract="0.65401445"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27988"
                           xFract="0.82358725"
                           y3="1.35459"
                           yFract="0.15324745"
                           z3="6.9545"
                           zFract="0.84047103"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74479"
                           xFract="0.64991948"
                           y3="3.16951"
                           yFract="0.35857295"
                           z3="8.01121"
                           zFract="0.96817743"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4651"
                           xFract="0.84454155"
                           y3="4.38698"
                           yFract="0.49630774"
                           z3="1.14712"
                           zFract="0.1386327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93202"
                           xFract="0.67110118"
                           y3="3.19314"
                           yFract="0.36124626"
                           z3="2.81988"
                           zFract="0.34079049"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40734"
                           xFract="0.83800705"
                           y3="4.34786"
                           yFract="0.49188202"
                           z3="4.35637"
                           zFract="0.52647966"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76648"
                           xFract="0.65237331"
                           y3="3.11788"
                           yFract="0.35273194"
                           z3="5.51138"
                           zFract="0.66606589"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49154"
                           xFract="0.84753276"
                           y3="4.5296"
                           yFract="0.51244262"
                           z3="7.03069"
                           zFract="0.84967881"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89248"
                           xFract="0.66662794"
                           y3="5.95661"
                           yFract="0.67388309"
                           z3="0.21153"
                           zFract="0.025564"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57611"
                           xFract="0.85710034"
                           y3="7.33566"
                           yFract="0.82989775"
                           z3="1.27478"
                           zFract="0.15406078"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9814"
                           xFract="0.67668763"
                           y3="5.70217"
                           yFract="0.64509779"
                           z3="2.7845"
                           zFract="0.33651472"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47028"
                           xFract="0.84512758"
                           y3="7.04198"
                           yFract="0.79667315"
                           z3="3.76351"
                           zFract="0.45483085"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04648"
                           xFract="0.68405026"
                           y3="6.04236"
                           yFract="0.68358416"
                           z3="5.66975"
                           zFract="0.68520536"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42343"
                           xFract="0.83982734"
                           y3="7.30069"
                           yFract="0.82594153"
                           z3="7.1671"
                           zFract="0.86616435"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;;;;s7s10;s8;s13;s8s10s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s6s10s12s22s23s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s14s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s20;s3s9s37;s3s22s37;s3s9s11s39;s5s34s36;s11;s24s30s42;s9s38;s20s22s26s28s38s40s44;s9s11s17s45;s22s24s28s30s40s43s46;s17s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s50s51;s28s30s34s36s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.702">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01813"
                           xFract="0.00205108"
                           y3="0.17587"
                           yFract="0.01989652"
                           z3="0.09062"
                           zFract="0.01095168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51456"
                           xFract="0.17134517"
                           y3="1.32124"
                           yFract="0.1494745"
                           z3="1.48914"
                           zFract="0.17996679"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56848"
                           xFract="0.96936912"
                           y3="0.26056"
                           yFract="0.02947767"
                           z3="2.75308"
                           zFract="0.33271752"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59558"
                           xFract="0.18051113"
                           y3="1.26019"
                           yFract="0.14256779"
                           z3="4.15407"
                           zFract="0.50203113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6371"
                           xFract="0.97713224"
                           y3="8.83143"
                           yFract="0.99911717"
                           z3="5.52786"
                           zFract="0.66805755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30618"
                           xFract="0.14777073"
                           y3="1.23446"
                           yFract="0.13965691"
                           z3="6.72567"
                           zFract="0.81281628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12244"
                           xFract="0.01385188"
                           y3="2.87463"
                           yFract="0.32521259"
                           z3="8.06302"
                           zFract="0.97443882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7021"
                           xFract="0.19256195"
                           y3="4.25837"
                           yFract="0.48175784"
                           z3="1.07767"
                           zFract="0.13023947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75222"
                           xFract="0.99015599"
                           y3="2.93521"
                           yFract="0.33206612"
                           z3="2.75318"
                           zFract="0.33272961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36276"
                           xFract="0.15417174"
                           y3="4.25176"
                           yFract="0.48101003"
                           z3="4.29003"
                           zFract="0.51846228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79344"
                           xFract="0.99481929"
                           y3="2.68984"
                           yFract="0.30430693"
                           z3="5.5078"
                           zFract="0.66563324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78194"
                           xFract="0.2015944"
                           y3="4.38347"
                           yFract="0.49591065"
                           z3="6.93061"
                           zFract="0.83758386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35888"
                           xFract="0.04060081"
                           y3="5.89802"
                           yFract="0.66725469"
                           z3="0.03173"
                           zFract="0.00383466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25492"
                           xFract="0.14197159"
                           y3="7.59358"
                           yFract="0.85907675"
                           z3="1.60559"
                           zFract="0.1940401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14218"
                           xFract="0.01608511"
                           y3="5.57249"
                           yFract="0.63042684"
                           z3="2.70058"
                           zFract="0.32637275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37619"
                           xFract="0.1556911"
                           y3="7.51881"
                           yFract="0.85061787"
                           z3="3.90329"
                           zFract="0.47172366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81116"
                           xFract="0.99682399"
                           y3="6.01344"
                           yFract="0.68031238"
                           z3="5.44145"
                           zFract="0.65761465"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30823"
                           xFract="0.14800265"
                           y3="7.63706"
                           yFract="0.86399573"
                           z3="6.83808"
                           zFract="0.82640135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94984"
                           xFract="0.33372124"
                           y3="8.78639"
                           yFract="0.99402171"
                           z3="0.16091"
                           zFract="0.01944643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34851"
                           xFract="0.49195555"
                           y3="1.6971"
                           yFract="0.19199629"
                           z3="1.23271"
                           zFract="0.1489765"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25859"
                           xFract="0.36865074"
                           y3="8.76954"
                           yFract="0.99211544"
                           z3="2.61866"
                           zFract="0.31647248"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52388"
                           xFract="0.51179551"
                           y3="1.33521"
                           yFract="0.15105495"
                           z3="4.11153"
                           zFract="0.49689005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01252"
                           xFract="0.34081236"
                           y3="0.0807"
                           yFract="0.00912975"
                           z3="5.51144"
                           zFract="0.66607314"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50329"
                           xFract="0.50946612"
                           y3="1.36556"
                           yFract="0.15448851"
                           z3="6.71253"
                           zFract="0.81122827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82097"
                           xFract="0.31914193"
                           y3="2.47062"
                           yFract="0.27950614"
                           z3="8.06512"
                           zFract="0.97469261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21244"
                           xFract="0.47656168"
                           y3="4.43007"
                           yFract="0.5011826"
                           z3="1.34481"
                           zFract="0.1625241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73533"
                           xFract="0.3094533"
                           y3="2.81068"
                           yFract="0.3179778"
                           z3="2.92621"
                           zFract="0.35364077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24486"
                           xFract="0.48022942"
                           y3="4.57244"
                           yFract="0.5172892"
                           z3="4.35521"
                           zFract="0.52633947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08517"
                           xFract="0.3490314"
                           y3="2.75865"
                           yFract="0.31209154"
                           z3="5.37731"
                           zFract="0.64986315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17046"
                           xFract="0.4718124"
                           y3="4.76715"
                           yFract="0.53931713"
                           z3="6.81512"
                           zFract="0.82362657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91828"
                           xFract="0.3301508"
                           y3="6.24024"
                           yFract="0.70597072"
                           z3="0.22799"
                           zFract="0.02755324"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5922"
                           xFract="0.51952468"
                           y3="7.08868"
                           yFract="0.80195641"
                           z3="1.75439"
                           zFract="0.212023"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61944"
                           xFract="0.29634244"
                           y3="5.60466"
                           yFract="0.63406629"
                           z3="2.7628"
                           zFract="0.33389221"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53693"
                           xFract="0.51327188"
                           y3="7.19969"
                           yFract="0.8145152"
                           z3="4.1913"
                           zFract="0.50653048"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56424"
                           xFract="0.29009755"
                           y3="6.37578"
                           yFract="0.72130462"
                           z3="5.49433"
                           zFract="0.66400535"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61598"
                           xFract="0.52221496"
                           y3="7.49768"
                           yFract="0.84822739"
                           z3="7.0048"
                           zFract="0.84654993"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71304"
                           xFract="0.64632754"
                           y3="0.00298"
                           yFract="0.00033713"
                           z3="0.34277"
                           zFract="0.04142473"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43382"
                           xFract="0.84100279"
                           y3="1.81858"
                           yFract="0.20573956"
                           z3="1.14143"
                           zFract="0.13794505"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98329"
                           xFract="0.67690145"
                           y3="0.05211"
                           yFract="0.00589531"
                           z3="2.71686"
                           zFract="0.32834023"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24809"
                           xFract="0.81999078"
                           y3="1.62225"
                           yFract="0.18352836"
                           z3="4.09977"
                           zFract="0.49546882"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13775"
                           xFract="0.69437582"
                           y3="8.69401"
                           yFract="0.98357058"
                           z3="5.41738"
                           zFract="0.65470573"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27766"
                           xFract="0.8233361"
                           y3="1.36264"
                           yFract="0.15415816"
                           z3="6.95495"
                           zFract="0.84052542"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73718"
                           xFract="0.64905854"
                           y3="3.17545"
                           yFract="0.35924495"
                           z3="8.00591"
                           zFract="0.96753691"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45753"
                           xFract="0.84368515"
                           y3="4.38968"
                           yFract="0.4966132"
                           z3="1.15293"
                           zFract="0.13933486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94294"
                           xFract="0.67233658"
                           y3="3.20485"
                           yFract="0.36257103"
                           z3="2.81911"
                           zFract="0.34069743"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40013"
                           xFract="0.83719137"
                           y3="4.34537"
                           yFract="0.49160032"
                           z3="4.36104"
                           zFract="0.52704404"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75577"
                           xFract="0.65116166"
                           y3="3.1193"
                           yFract="0.35289259"
                           z3="5.51366"
                           zFract="0.66634144"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4975"
                           xFract="0.84820703"
                           y3="4.50617"
                           yFract="0.50979194"
                           z3="7.0253"
                           zFract="0.84902742"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89761"
                           xFract="0.6672083"
                           y3="5.95036"
                           yFract="0.67317602"
                           z3="0.21528"
                           zFract="0.0260172"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56123"
                           xFract="0.85541693"
                           y3="7.31919"
                           yFract="0.82803447"
                           z3="1.27705"
                           zFract="0.15433511"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98043"
                           xFract="0.6765779"
                           y3="5.70678"
                           yFract="0.64561933"
                           z3="2.77807"
                           zFract="0.33573763"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47455"
                           xFract="0.84561065"
                           y3="7.0618"
                           yFract="0.79891543"
                           z3="3.78201"
                           zFract="0.45706663"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03651"
                           xFract="0.68292234"
                           y3="6.04184"
                           yFract="0.68352533"
                           z3="5.67814"
                           zFract="0.68621931"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42447"
                           xFract="0.839945"
                           y3="7.30507"
                           yFract="0.82643704"
                           z3="7.16812"
                           zFract="0.86628762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;;s7s10;s8;s13;s8s10s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s10s12s22s23s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s14s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s20;s3s9s37;s3s22s37;s3s9s11s39;s5s34s36;s11;s24s30s42;s9s38;s22s26s28s38s40s44;s9s11s17s45;s22s24s28s30s40s43s46;s17s43s46;s26s32s44;s49;s26s28s32s34s44s45s46s49;s17s41s50s51;s28s30s34s36s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.703">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0179"
                           xFract="0.00202506"
                           y3="0.17716"
                           yFract="0.02004246"
                           z3="0.09092"
                           zFract="0.01098794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50946"
                           xFract="0.1707682"
                           y3="1.31412"
                           yFract="0.148669"
                           z3="1.48181"
                           zFract="0.17908094"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57129"
                           xFract="0.96968702"
                           y3="0.26615"
                           yFract="0.03011008"
                           z3="2.74637"
                           zFract="0.3319066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58607"
                           xFract="0.17943524"
                           y3="1.25071"
                           yFract="0.1414953"
                           z3="4.14682"
                           zFract="0.50115495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65131"
                           xFract="0.97873984"
                           y3="8.82619"
                           yFract="0.99852436"
                           z3="5.54297"
                           zFract="0.66988363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.30091"
                           xFract="0.14717453"
                           y3="1.23182"
                           yFract="0.13935824"
                           z3="6.72207"
                           zFract="0.81238121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11638"
                           xFract="0.0131663"
                           y3="2.89077"
                           yFract="0.32703854"
                           z3="8.05932"
                           zFract="0.97399166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70792"
                           xFract="0.19322037"
                           y3="4.26263"
                           yFract="0.48223978"
                           z3="1.07931"
                           zFract="0.13043767"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74732"
                           xFract="0.98960164"
                           y3="2.93098"
                           yFract="0.33158757"
                           z3="2.77154"
                           zFract="0.33494846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35593"
                           xFract="0.15339905"
                           y3="4.25303"
                           yFract="0.48115371"
                           z3="4.30678"
                           zFract="0.52048657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78058"
                           xFract="0.99336441"
                           y3="2.67862"
                           yFract="0.30303759"
                           z3="5.50155"
                           zFract="0.66487791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7830"
                           xFract="0.20171432"
                           y3="4.36554"
                           yFract="0.49388219"
                           z3="6.93504"
                           zFract="0.83811924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36063"
                           xFract="0.04079879"
                           y3="5.8954"
                           yFract="0.66695828"
                           z3="0.03644"
                           zFract="0.00440388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25539"
                           xFract="0.14202476"
                           y3="7.58731"
                           yFract="0.85836741"
                           z3="1.61022"
                           zFract="0.19459965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14859"
                           xFract="0.01681028"
                           y3="5.56433"
                           yFract="0.62950368"
                           z3="2.69413"
                           zFract="0.32559325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3582"
                           xFract="0.15365586"
                           y3="7.52953"
                           yFract="0.85183065"
                           z3="3.89648"
                           zFract="0.47090065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81796"
                           xFract="0.99759329"
                           y3="6.00981"
                           yFract="0.67990171"
                           z3="5.43124"
                           zFract="0.65638075"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.32798"
                           xFract="0.15023701"
                           y3="7.62995"
                           yFract="0.86319136"
                           z3="6.82585"
                           zFract="0.82492332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96414"
                           xFract="0.33533903"
                           y3="8.80302"
                           yFract="0.99590309"
                           z3="0.15624"
                           zFract="0.01888205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33996"
                           xFract="0.49098827"
                           y3="1.70535"
                           yFract="0.19292962"
                           z3="1.22463"
                           zFract="0.14800001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26141"
                           xFract="0.36896978"
                           y3="8.77861"
                           yFract="0.99314154"
                           z3="2.60781"
                           zFract="0.31516123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52789"
                           xFract="0.51224917"
                           y3="1.32169"
                           yFract="0.14952541"
                           z3="4.11306"
                           zFract="0.49707496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01706"
                           xFract="0.34132598"
                           y3="0.06332"
                           yFract="0.00716352"
                           z3="5.49151"
                           zFract="0.66366455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52166"
                           xFract="0.51154436"
                           y3="1.35618"
                           yFract="0.15342733"
                           z3="6.70569"
                           zFract="0.81040164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8228"
                           xFract="0.31934896"
                           y3="2.47992"
                           yFract="0.28055826"
                           z3="8.04803"
                           zFract="0.97262723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21468"
                           xFract="0.4768151"
                           y3="4.43994"
                           yFract="0.50229921"
                           z3="1.35334"
                           zFract="0.16355497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73614"
                           xFract="0.30954494"
                           y3="2.81533"
                           yFract="0.31850386"
                           z3="2.93034"
                           zFract="0.35413989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25722"
                           xFract="0.48162773"
                           y3="4.56979"
                           yFract="0.5169894"
                           z3="4.3456"
                           zFract="0.52517808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10682"
                           xFract="0.3514807"
                           y3="2.75213"
                           yFract="0.31135392"
                           z3="5.3800"
                           zFract="0.65018825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16008"
                           xFract="0.47063809"
                           y3="4.7786"
                           yFract="0.54061249"
                           z3="6.80155"
                           zFract="0.82198659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9114"
                           xFract="0.32937245"
                           y3="6.24419"
                           yFract="0.70641759"
                           z3="0.23684"
                           zFract="0.02862279"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59204"
                           xFract="0.51950658"
                           y3="7.08438"
                           yFract="0.80146995"
                           z3="1.76389"
                           zFract="0.21317111"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61254"
                           xFract="0.29556183"
                           y3="5.61735"
                           yFract="0.63550194"
                           z3="2.77483"
                           zFract="0.33534607"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54807"
                           xFract="0.51453217"
                           y3="7.19587"
                           yFract="0.81408303"
                           z3="4.19875"
                           zFract="0.50743084"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56851"
                           xFract="0.29058063"
                           y3="6.37031"
                           yFract="0.72068579"
                           z3="5.49528"
                           zFract="0.66412016"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62565"
                           xFract="0.52330895"
                           y3="7.49443"
                           yFract="0.84785972"
                           z3="7.01167"
                           zFract="0.84738019"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70303"
                           xFract="0.64519508"
                           y3="0.00076"
                           yFract="0.00008598"
                           z3="0.34366"
                           zFract="0.04153228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43416"
                           xFract="0.84104125"
                           y3="1.83592"
                           yFract="0.20770127"
                           z3="1.15209"
                           zFract="0.13923334"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97498"
                           xFract="0.67596133"
                           y3="0.04247"
                           yFract="0.00480472"
                           z3="2.70687"
                           zFract="0.32713291"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24746"
                           xFract="0.81991951"
                           y3="1.6202"
                           yFract="0.18329644"
                           z3="4.09614"
                           zFract="0.49503013"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12609"
                           xFract="0.6930567"
                           y3="8.70943"
                           yFract="0.98531507"
                           z3="5.42289"
                           zFract="0.65537163"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27434"
                           xFract="0.8229605"
                           y3="1.37145"
                           yFract="0.15515486"
                           z3="6.95543"
                           zFract="0.84058343"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72924"
                           xFract="0.64816027"
                           y3="3.18112"
                           yFract="0.35988641"
                           z3="8.00121"
                           zFract="0.9669689"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45006"
                           xFract="0.84284005"
                           y3="4.39219"
                           yFract="0.49689716"
                           z3="1.15957"
                           zFract="0.14013732"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95299"
                           xFract="0.67347355"
                           y3="3.21608"
                           yFract="0.3638415"
                           z3="2.81762"
                           zFract="0.34051736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39353"
                           xFract="0.8364447"
                           y3="4.34358"
                           yFract="0.49139781"
                           z3="4.36537"
                           zFract="0.52756734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74504"
                           xFract="0.64994776"
                           y3="3.12024"
                           yFract="0.35299893"
                           z3="5.51652"
                           zFract="0.66668708"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50364"
                           xFract="0.84890166"
                           y3="4.4828"
                           yFract="0.50714805"
                           z3="7.01856"
                           zFract="0.84821287"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90235"
                           xFract="0.66774455"
                           y3="5.94303"
                           yFract="0.67234676"
                           z3="0.21768"
                           zFract="0.02630724"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54597"
                           xFract="0.85369054"
                           y3="7.30243"
                           yFract="0.82613837"
                           z3="1.28064"
                           zFract="0.15476897"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97975"
                           xFract="0.67650097"
                           y3="5.70933"
                           yFract="0.64590782"
                           z3="2.77181"
                           zFract="0.33498109"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47903"
                           xFract="0.84611748"
                           y3="7.08369"
                           yFract="0.80139189"
                           z3="3.80185"
                           zFract="0.45946435"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02662"
                           xFract="0.68180346"
                           y3="6.04039"
                           yFract="0.68336129"
                           z3="5.68614"
                           zFract="0.68718613"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42575"
                           xFract="0.84008981"
                           y3="7.31013"
                           yFract="0.82700949"
                           z3="7.16847"
                           zFract="0.86632992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;;s7s10;s8;s13;s8s10s13s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s10s12s22s24s27s28;s12s28;s8s13s14s19s26;s21s31;s8s10s14s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s20;s3s9s37;s3s22s37;s3s9s11s39;s5s34s36;s11;s24s30s42;s9s38;s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s43s46;s11s17s43s46s47;s26s32s44;s49;s26s28s32s34s44s45s46s49s50;s17s41s50s51;s28s30s34s36s41s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.704">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0167"
                           xFract="0.0018893"
                           y3="0.17773"
                           yFract="0.02010695"
                           z3="0.09118"
                           zFract="0.01101936"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50422"
                           xFract="0.17017539"
                           y3="1.30814"
                           yFract="0.14799247"
                           z3="1.47493"
                           zFract="0.17824947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57405"
                           xFract="0.96999927"
                           y3="0.27132"
                           yFract="0.03069497"
                           z3="2.73956"
                           zFract="0.33108359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57488"
                           xFract="0.17816929"
                           y3="1.24106"
                           yFract="0.14040358"
                           z3="4.1391"
                           zFract="0.50022197"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66436"
                           xFract="0.98021621"
                           y3="8.82012"
                           yFract="0.99783765"
                           z3="5.5561"
                           zFract="0.67147043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.2974"
                           xFract="0.14677743"
                           y3="1.23007"
                           yFract="0.13916026"
                           z3="6.71886"
                           zFract="0.81199327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11122"
                           xFract="0.01258254"
                           y3="2.90721"
                           yFract="0.32889843"
                           z3="8.05565"
                           zFract="0.97354813"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71337"
                           xFract="0.19383694"
                           y3="4.26568"
                           yFract="0.48258483"
                           z3="1.08187"
                           zFract="0.13074706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74366"
                           xFract="0.98918758"
                           y3="2.92717"
                           yFract="0.33115654"
                           z3="2.7901"
                           zFract="0.33719149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34935"
                           xFract="0.15265464"
                           y3="4.25443"
                           yFract="0.4813121"
                           z3="4.32461"
                           zFract="0.52264137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76788"
                           xFract="0.99192764"
                           y3="2.66841"
                           yFract="0.30188251"
                           z3="5.49563"
                           zFract="0.66416246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78323"
                           xFract="0.20174034"
                           y3="4.34789"
                           yFract="0.49188541"
                           z3="6.93817"
                           zFract="0.83849751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36167"
                           xFract="0.04091644"
                           y3="5.89286"
                           yFract="0.66667093"
                           z3="0.04068"
                           zFract="0.00491629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25647"
                           xFract="0.14214694"
                           y3="7.58045"
                           yFract="0.85759133"
                           z3="1.61368"
                           zFract="0.1950178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15471"
                           xFract="0.01750265"
                           y3="5.55624"
                           yFract="0.62858844"
                           z3="2.68719"
                           zFract="0.32475453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33961"
                           xFract="0.15155273"
                           y3="7.54088"
                           yFract="0.8531147"
                           z3="3.89053"
                           zFract="0.47018158"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82542"
                           xFract="0.99843725"
                           y3="6.00601"
                           yFract="0.67947181"
                           z3="5.42191"
                           zFract="0.65525319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34778"
                           xFract="0.15247702"
                           y3="7.62257"
                           yFract="0.86235645"
                           z3="6.81535"
                           zFract="0.82365436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97899"
                           xFract="0.33701904"
                           y3="8.8192"
                           yFract="0.99773357"
                           z3="0.15039"
                           zFract="0.01817506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33268"
                           xFract="0.49016467"
                           y3="1.71403"
                           yFract="0.19391161"
                           z3="1.21843"
                           zFract="0.14725072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26344"
                           xFract="0.36919943"
                           y3="8.78802"
                           yFract="0.99420612"
                           z3="2.59786"
                           zFract="0.31395874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53271"
                           xFract="0.51279446"
                           y3="1.30892"
                           yFract="0.14808071"
                           z3="4.11422"
                           zFract="0.49721515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02201"
                           xFract="0.34188598"
                           y3="0.04384"
                           yFract="0.00495971"
                           z3="5.4715"
                           zFract="0.66124628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54137"
                           xFract="0.51377419"
                           y3="1.34628"
                           yFract="0.15230732"
                           z3="6.70011"
                           zFract="0.80972728"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82445"
                           xFract="0.31953562"
                           y3="2.49081"
                           yFract="0.28179027"
                           z3="8.03002"
                           zFract="0.97045067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21732"
                           xFract="0.47711377"
                           y3="4.44914"
                           yFract="0.50334002"
                           z3="1.3619"
                           zFract="0.16458947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.73849"
                           xFract="0.3098108"
                           y3="2.82125"
                           yFract="0.3191736"
                           z3="2.93334"
                           zFract="0.35450245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26959"
                           xFract="0.48302718"
                           y3="4.56795"
                           yFract="0.51678123"
                           z3="4.33482"
                           zFract="0.52387528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12765"
                           xFract="0.35383724"
                           y3="2.74611"
                           yFract="0.31067287"
                           z3="5.38393"
                           zFract="0.6506632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15004"
                           xFract="0.46950225"
                           y3="4.79006"
                           yFract="0.54190898"
                           z3="6.78844"
                           zFract="0.82040221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90422"
                           xFract="0.32856016"
                           y3="6.24827"
                           yFract="0.70687917"
                           z3="0.24476"
                           zFract="0.02957994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59032"
                           xFract="0.519312"
                           y3="7.08104"
                           yFract="0.80109209"
                           z3="1.77219"
                           zFract="0.21417418"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60659"
                           xFract="0.29488869"
                           y3="5.63158"
                           yFract="0.6371118"
                           z3="2.78754"
                           zFract="0.33688211"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55869"
                           xFract="0.51573363"
                           y3="7.19251"
                           yFract="0.81370291"
                           z3="4.20628"
                           zFract="0.50834086"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.5748"
                           xFract="0.29129223"
                           y3="6.36253"
                           yFract="0.71980563"
                           z3="5.49584"
                           zFract="0.66418784"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63426"
                           xFract="0.52428302"
                           y3="7.49081"
                           yFract="0.84745018"
                           z3="7.0180"
                           zFract="0.84814519"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69401"
                           xFract="0.64417463"
                           y3="8.83781"
                           yFract="0.99983896"
                           z3="0.3436"
                           zFract="0.04152503"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.43235"
                           xFract="0.84083648"
                           y3="1.85254"
                           yFract="0.20958152"
                           z3="1.16361"
                           zFract="0.14062557"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9670"
                           xFract="0.67505853"
                           y3="0.03259"
                           yFract="0.00368697"
                           z3="2.69704"
                           zFract="0.32594493"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24569"
                           xFract="0.81971927"
                           y3="1.61801"
                           yFract="0.18304868"
                           z3="4.09314"
                           zFract="0.49466757"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.1141"
                           xFract="0.69170025"
                           y3="8.72442"
                           yFract="0.98701092"
                           z3="5.42817"
                           zFract="0.65600973"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26993"
                           xFract="0.82246159"
                           y3="1.38096"
                           yFract="0.15623074"
                           z3="6.95603"
                           zFract="0.84065594"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72095"
                           xFract="0.64722241"
                           y3="3.18652"
                           yFract="0.36049732"
                           z3="7.99714"
                           zFract="0.96647703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44277"
                           xFract="0.84201532"
                           y3="4.39451"
                           yFract="0.49715962"
                           z3="1.16695"
                           zFract="0.14102921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96209"
                           xFract="0.67450305"
                           y3="3.22671"
                           yFract="0.3650441"
                           z3="2.8154"
                           zFract="0.34024907"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38754"
                           xFract="0.83576704"
                           y3="4.34257"
                           yFract="0.49128355"
                           z3="4.36938"
                           zFract="0.52805196"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7344"
                           xFract="0.64874403"
                           y3="3.12069"
                           yFract="0.35304984"
                           z3="5.51992"
                           zFract="0.66709798"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50988"
                           xFract="0.8496076"
                           y3="4.45973"
                           yFract="0.50453809"
                           z3="7.01048"
                           zFract="0.84723638"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90658"
                           xFract="0.6682231"
                           y3="5.93465"
                           yFract="0.67139871"
                           z3="0.21861"
                           zFract="0.02641964"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.53051"
                           xFract="0.85194152"
                           y3="7.28555"
                           yFract="0.82422871"
                           z3="1.2856"
                           zFract="0.1553684"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97968"
                           xFract="0.67649305"
                           y3="5.7099"
                           yFract="0.6459723"
                           z3="2.76596"
                           zFract="0.33427411"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48359"
                           xFract="0.84663336"
                           y3="7.10741"
                           yFract="0.80407538"
                           z3="3.82279"
                           zFract="0.46199501"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01702"
                           xFract="0.68071739"
                           y3="6.03795"
                           yFract="0.68308525"
                           z3="5.69375"
                           zFract="0.68810582"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42726"
                           xFract="0.84026064"
                           y3="7.31583"
                           yFract="0.82765434"
                           z3="7.16816"
                           zFract="0.86629245"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;;s7s10;s8;s13;s8s10s13s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s19s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s32;s3s9;s3s22;s3s9s11s39;s5s34s36;s11;s24s30s42;s9s38;s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s43s46;s11s17s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s17s41s50s51;s28s30s34s36s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.705">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01445"
                           xFract="0.00163476"
                           y3="0.17748"
                           yFract="0.02007866"
                           z3="0.09138"
                           zFract="0.01104353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49897"
                           xFract="0.16958145"
                           y3="1.30347"
                           yFract="0.14746414"
                           z3="1.4685"
                           zFract="0.17747239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57662"
                           xFract="0.97029001"
                           y3="0.27602"
                           yFract="0.03122669"
                           z3="2.7326"
                           zFract="0.33024245"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5622"
                           xFract="0.17673478"
                           y3="1.23143"
                           yFract="0.13931412"
                           z3="4.13098"
                           zFract="0.49924064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67595"
                           xFract="0.98152741"
                           y3="8.81323"
                           yFract="0.99705817"
                           z3="5.56716"
                           zFract="0.67280706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29583"
                           xFract="0.14659982"
                           y3="1.22932"
                           yFract="0.13907541"
                           z3="6.71612"
                           zFract="0.81166214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10705"
                           xFract="0.01211078"
                           y3="2.9237"
                           yFract="0.33076397"
                           z3="8.05213"
                           zFract="0.97312273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71847"
                           xFract="0.19441392"
                           y3="4.26747"
                           yFract="0.48278734"
                           z3="1.08538"
                           zFract="0.13117125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74132"
                           xFract="0.98892285"
                           y3="2.92387"
                           yFract="0.33078321"
                           z3="2.80878"
                           zFract="0.33944902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34315"
                           xFract="0.15195322"
                           y3="4.25587"
                           yFract="0.48147501"
                           z3="4.34341"
                           zFract="0.52491341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75548"
                           xFract="0.9905248"
                           y3="2.65926"
                           yFract="0.30084735"
                           z3="5.49009"
                           zFract="0.66349294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78259"
                           xFract="0.20166794"
                           y3="4.33073"
                           yFract="0.48994407"
                           z3="6.9399"
                           zFract="0.83870658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36196"
                           xFract="0.04094925"
                           y3="5.89042"
                           yFract="0.66639489"
                           z3="0.04437"
                           zFract="0.00536224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25816"
                           xFract="0.14233813"
                           y3="7.57311"
                           yFract="0.85676094"
                           z3="1.61585"
                           zFract="0.19528005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16039"
                           xFract="0.01814524"
                           y3="5.54831"
                           yFract="0.6276913"
                           z3="2.67991"
                           zFract="0.32387472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32059"
                           xFract="0.14940096"
                           y3="7.55268"
                           yFract="0.85444965"
                           z3="3.88568"
                           zFract="0.46959544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83347"
                           xFract="0.99934796"
                           y3="6.00203"
                           yFract="0.67902155"
                           z3="5.41361"
                           zFract="0.65425011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36748"
                           xFract="0.15470572"
                           y3="7.61504"
                           yFract="0.86150456"
                           z3="6.80683"
                           zFract="0.8226247"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99426"
                           xFract="0.33874657"
                           y3="8.8348"
                           yFract="0.99949843"
                           z3="0.14334"
                           zFract="0.01732305"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3267"
                           xFract="0.48948814"
                           y3="1.72319"
                           yFract="0.1949479"
                           z3="1.21415"
                           zFract="0.14673347"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26466"
                           xFract="0.36933745"
                           y3="8.79771"
                           yFract="0.99530236"
                           z3="2.58888"
                           zFract="0.31287349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53832"
                           xFract="0.51342913"
                           y3="1.29698"
                           yFract="0.14672992"
                           z3="4.11493"
                           zFract="0.49730095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02735"
                           xFract="0.3424901"
                           y3="0.0225"
                           yFract="0.00254547"
                           z3="5.45154"
                           zFract="0.65883406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56216"
                           xFract="0.5161262"
                           y3="1.33585"
                           yFract="0.15112736"
                           z3="6.69586"
                           zFract="0.80921366"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82598"
                           xFract="0.31970872"
                           y3="2.50312"
                           yFract="0.28318293"
                           z3="8.01122"
                           zFract="0.96817864"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2203"
                           xFract="0.4774509"
                           y3="4.45766"
                           yFract="0.50430391"
                           z3="1.37051"
                           zFract="0.16563002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74229"
                           xFract="0.3102407"
                           y3="2.82834"
                           yFract="0.31997571"
                           z3="2.9353"
                           zFract="0.35473932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28186"
                           xFract="0.48441531"
                           y3="4.56695"
                           yFract="0.5166681"
                           z3="4.32284"
                           zFract="0.52242747"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1475"
                           xFract="0.35608291"
                           y3="2.74058"
                           yFract="0.31004725"
                           z3="5.38899"
                           zFract="0.65127471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14038"
                           xFract="0.46840939"
                           y3="4.80151"
                           yFract="0.54320434"
                           z3="6.77586"
                           zFract="0.81888188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.89682"
                           xFract="0.32772299"
                           y3="6.25249"
                           yFract="0.70735658"
                           z3="0.25172"
                           zFract="0.03042108"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58695"
                           xFract="0.51893074"
                           y3="7.07865"
                           yFract="0.8008217"
                           z3="1.77916"
                           zFract="0.21501653"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60162"
                           xFract="0.29432643"
                           y3="5.64723"
                           yFract="0.63888232"
                           z3="2.80093"
                           zFract="0.33850033"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56873"
                           xFract="0.51686948"
                           y3="7.18966"
                           yFract="0.81338048"
                           z3="4.21377"
                           zFract="0.50924605"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58306"
                           xFract="0.2922267"
                           y3="6.35239"
                           yFract="0.71865847"
                           z3="5.49576"
                           zFract="0.66417817"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64169"
                           xFract="0.52512359"
                           y3="7.48681"
                           yFract="0.84699765"
                           z3="7.02377"
                           zFract="0.84884251"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68605"
                           xFract="0.6432741"
                           y3="8.83572"
                           yFract="0.99960251"
                           z3="0.34261"
                           zFract="0.04140539"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.42844"
                           xFract="0.84039414"
                           y3="1.86831"
                           yFract="0.21136561"
                           z3="1.17582"
                           zFract="0.14210118"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95947"
                           xFract="0.67420665"
                           y3="0.02255"
                           yFract="0.00255113"
                           z3="2.68747"
                           zFract="0.32478837"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24265"
                           xFract="0.81937535"
                           y3="1.61557"
                           yFract="0.18277264"
                           z3="4.09076"
                           zFract="0.49437994"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10199"
                           xFract="0.69033022"
                           y3="8.73883"
                           yFract="0.98864115"
                           z3="5.43323"
                           zFract="0.65662124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26448"
                           xFract="0.82184502"
                           y3="1.3911"
                           yFract="0.1573779"
                           z3="6.95681"
                           zFract="0.8407502"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71229"
                           xFract="0.64624269"
                           y3="3.19169"
                           yFract="0.36108221"
                           z3="7.99376"
                           zFract="0.96606855"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43577"
                           xFract="0.84122339"
                           y3="4.39659"
                           yFract="0.49739494"
                           z3="1.17498"
                           zFract="0.14199966"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97013"
                           xFract="0.67541264"
                           y3="3.23661"
                           yFract="0.3661641"
                           z3="2.81246"
                           zFract="0.33989376"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3822"
                           xFract="0.83516291"
                           y3="4.34242"
                           yFract="0.49126658"
                           z3="4.3731"
                           zFract="0.52850153"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72395"
                           xFract="0.6475618"
                           y3="3.12063"
                           yFract="0.35304306"
                           z3="5.5238"
                           zFract="0.66756689"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51612"
                           xFract="0.85031355"
                           y3="4.43718"
                           yFract="0.50198697"
                           z3="7.00103"
                           zFract="0.84609432"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91019"
                           xFract="0.66863151"
                           y3="5.92523"
                           yFract="0.67033301"
                           z3="0.21797"
                           zFract="0.02634229"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51503"
                           xFract="0.85019023"
                           y3="7.2687"
                           yFract="0.82232243"
                           z3="1.29193"
                           zFract="0.1561334"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98046"
                           xFract="0.67658129"
                           y3="5.70859"
                           yFract="0.6458241"
                           z3="2.76075"
                           zFract="0.33364446"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48812"
                           xFract="0.84714585"
                           y3="7.13272"
                           yFract="0.80693875"
                           z3="3.84462"
                           zFract="0.46463322"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00788"
                           xFract="0.67968337"
                           y3="6.03449"
                           yFract="0.68269381"
                           z3="5.70098"
                           zFract="0.68897959"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42897"
                           xFract="0.8404541"
                           y3="7.32207"
                           yFract="0.82836029"
                           z3="7.16717"
                           zFract="0.86617281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;;s7s10;s8;s13;s8s10s13s14;s14s15;;;s14;;s14s16s19;;s4s6s22;s22s23;s6s12s24;s8;s2s4s8s10s20s22;;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s19s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s28s32;s12s16s18s30s34;;s32;s3s9;s3s22;s3s9s11s39;s5s34s36;s11;s24s30s42;s9s38;s26s28s38s40s44;s9s11s17s45;s22s24s28s29s30s40s43s46;s11s17s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s17s41s50s51;s28s30s34s36s46s48s52;s5s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.706">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01107"
                           xFract="0.00125237"
                           y3="0.17637"
                           yFract="0.01995309"
                           z3="0.09149"
                           zFract="0.01105683"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49386"
                           xFract="0.16900334"
                           y3="1.30028"
                           yFract="0.14710325"
                           z3="1.46252"
                           zFract="0.17674969"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57887"
                           xFract="0.97054456"
                           y3="0.28021"
                           yFract="0.03170071"
                           z3="2.72544"
                           zFract="0.32937715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54825"
                           xFract="0.17515659"
                           y3="1.22199"
                           yFract="0.13824615"
                           z3="4.12254"
                           zFract="0.49822064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68584"
                           xFract="0.98264629"
                           y3="8.80555"
                           yFract="0.99618932"
                           z3="5.5761"
                           zFract="0.67388749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29632"
                           xFract="0.14665525"
                           y3="1.22963"
                           yFract="0.13911048"
                           z3="6.71389"
                           zFract="0.81139263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10393"
                           xFract="0.01175781"
                           y3="2.93998"
                           yFract="0.33260576"
                           z3="8.0489"
                           zFract="0.97273238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72325"
                           xFract="0.19495469"
                           y3="4.2680"
                           yFract="0.4828473"
                           z3="1.08989"
                           zFract="0.1317163"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74041"
                           xFract="0.9888199"
                           y3="2.92114"
                           yFract="0.33047436"
                           z3="2.82746"
                           zFract="0.34170655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33745"
                           xFract="0.15130837"
                           y3="4.25729"
                           yFract="0.48163565"
                           z3="4.36306"
                           zFract="0.52728817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74349"
                           xFract="0.98916835"
                           y3="2.65117"
                           yFract="0.29993212"
                           z3="5.48498"
                           zFract="0.66287538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78102"
                           xFract="0.20149032"
                           y3="4.31427"
                           yFract="0.48808191"
                           z3="6.94016"
                           zFract="0.83873801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36146"
                           xFract="0.04089269"
                           y3="5.88808"
                           yFract="0.66613016"
                           z3="0.04742"
                           zFract="0.00573084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2604"
                           xFract="0.14259155"
                           y3="7.56539"
                           yFract="0.85588756"
                           z3="1.61659"
                           zFract="0.19536948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16551"
                           xFract="0.01872447"
                           y3="5.54061"
                           yFract="0.62682019"
                           z3="2.67242"
                           zFract="0.32296953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3013"
                           xFract="0.14721865"
                           y3="7.56478"
                           yFract="0.85581855"
                           z3="3.8821"
                           zFract="0.46916279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00282"
                           xFract="0.00031903"
                           y3="5.99794"
                           yFract="0.67855884"
                           z3="5.40643"
                           zFract="0.65338239"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38694"
                           xFract="0.15690727"
                           y3="7.60749"
                           yFract="0.86065042"
                           z3="6.80049"
                           zFract="0.82185849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00983"
                           xFract="0.34050803"
                           y3="0.01048"
                           yFract="0.00118562"
                           z3="0.13507"
                           zFract="0.01632359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32206"
                           xFract="0.48896321"
                           y3="1.73288"
                           yFract="0.19604415"
                           z3="1.21178"
                           zFract="0.14644705"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26503"
                           xFract="0.36937931"
                           y3="8.80761"
                           yFract="0.99642237"
                           z3="2.5809"
                           zFract="0.31190908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5447"
                           xFract="0.51415092"
                           y3="1.2860"
                           yFract="0.14548773"
                           z3="4.11511"
                           zFract="0.49732271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03305"
                           xFract="0.34313496"
                           y3="8.83878"
                           yFract="0.99994869"
                           z3="5.43173"
                           zFract="0.65643996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58375"
                           xFract="0.51856872"
                           y3="1.32489"
                           yFract="0.14988743"
                           z3="6.69299"
                           zFract="0.80886681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82753"
                           xFract="0.31988407"
                           y3="2.51665"
                           yFract="0.2847136"
                           z3="7.99178"
                           zFract="0.96582926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22354"
                           xFract="0.47781745"
                           y3="4.46548"
                           yFract="0.5051886"
                           z3="1.37914"
                           zFract="0.16667298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.74743"
                           xFract="0.3108222"
                           y3="2.83651"
                           yFract="0.3209"
                           z3="2.93628"
                           zFract="0.35485776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29396"
                           xFract="0.4857842"
                           y3="4.56677"
                           yFract="0.51664774"
                           z3="4.30967"
                           zFract="0.52083583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16622"
                           xFract="0.35820074"
                           y3="2.73553"
                           yFract="0.30947593"
                           z3="5.39507"
                           zFract="0.6520095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1311"
                           xFract="0.46735953"
                           y3="4.81287"
                           yFract="0.54448952"
                           z3="6.76391"
                           zFract="0.81743769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88928"
                           xFract="0.32686997"
                           y3="6.25685"
                           yFract="0.70784984"
                           z3="0.25766"
                           zFract="0.03113894"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58192"
                           xFract="0.51836169"
                           y3="7.07717"
                           yFract="0.80065426"
                           z3="1.78471"
                           zFract="0.21568726"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59765"
                           xFract="0.29387729"
                           y3="5.66418"
                           yFract="0.64079991"
                           z3="2.81495"
                           zFract="0.34019469"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57814"
                           xFract="0.51793405"
                           y3="7.18735"
                           yFract="0.81311915"
                           z3="4.22114"
                           zFract="0.51013673"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.59323"
                           xFract="0.29337725"
                           y3="6.33992"
                           yFract="0.71724771"
                           z3="5.49481"
                           zFract="0.66406336"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64784"
                           xFract="0.52581935"
                           y3="7.48241"
                           yFract="0.84649987"
                           z3="7.02897"
                           zFract="0.84947095"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67924"
                           xFract="0.64250367"
                           y3="8.83379"
                           yFract="0.99938417"
                           z3="0.34074"
                           zFract="0.04117939"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.4225"
                           xFract="0.83972213"
                           y3="1.88314"
                           yFract="0.21304336"
                           z3="1.18856"
                           zFract="0.14364084"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95247"
                           xFract="0.67341473"
                           y3="0.01244"
                           yFract="0.00140736"
                           z3="2.67825"
                           zFract="0.3236741"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23822"
                           xFract="0.81887417"
                           y3="1.61275"
                           yFract="0.1824536"
                           z3="4.08894"
                           zFract="0.49415999"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.08993"
                           xFract="0.68896585"
                           y3="8.7525"
                           yFract="0.99018767"
                           z3="5.43803"
                           zFract="0.65720134"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25807"
                           xFract="0.82111984"
                           y3="1.40181"
                           yFract="0.15858954"
                           z3="6.95782"
                           zFract="0.84087227"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70324"
                           xFract="0.64521884"
                           y3="3.19665"
                           yFract="0.36164335"
                           z3="7.99111"
                           zFract="0.96574829"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42916"
                           xFract="0.84047559"
                           y3="4.39843"
                           yFract="0.4976031"
                           z3="1.18352"
                           zFract="0.14303175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97703"
                           xFract="0.67619325"
                           y3="3.24569"
                           yFract="0.36719134"
                           z3="2.80886"
                           zFract="0.33945869"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3775"
                           xFract="0.83463119"
                           y3="4.3432"
                           yFract="0.49135482"
                           z3="4.37656"
                           zFract="0.52891968"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7138"
                           xFract="0.64641352"
                           y3="3.12007"
                           yFract="0.3529797"
                           z3="5.52809"
                           zFract="0.66808534"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52223"
                           xFract="0.85100478"
                           y3="4.41538"
                           yFract="0.49952069"
                           z3="6.99023"
                           zFract="0.84478911"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91307"
                           xFract="0.66895733"
                           y3="5.91485"
                           yFract="0.6691587"
                           z3="0.21568"
                           zFract="0.02606554"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.49972"
                           xFract="0.84845818"
                           y3="7.25203"
                           yFract="0.82043652"
                           z3="1.29962"
                           zFract="0.15706276"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98231"
                           xFract="0.67679058"
                           y3="5.70558"
                           yFract="0.64548357"
                           z3="2.75634"
                           zFract="0.3331115"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49248"
                           xFract="0.84763911"
                           y3="7.15936"
                           yFract="0.80995258"
                           z3="3.86713"
                           zFract="0.46735362"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99941"
                           xFract="0.67872514"
                           y3="6.02996"
                           yFract="0.68218132"
                           z3="5.70785"
                           zFract="0.68980985"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43086"
                           xFract="0.84066792"
                           y3="7.32881"
                           yFract="0.8291228"
                           z3="7.16553"
                           zFract="0.86597461"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s14s16;;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22;;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s28s32;s10s12s16s17s18s23s30s34;s23;s32;s3s9;s3s22;s3s9s11s39;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s43s46;s11s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.707">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00652"
                           xFract="0.00073762"
                           y3="0.17435"
                           yFract="0.01972456"
                           z3="0.09149"
                           zFract="0.01105683"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48901"
                           xFract="0.16845465"
                           y3="1.29869"
                           yFract="0.14692337"
                           z3="1.45696"
                           zFract="0.17607775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58067"
                           xFract="0.9707482"
                           y3="0.28386"
                           yFract="0.03211364"
                           z3="2.71801"
                           zFract="0.32847921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53328"
                           xFract="0.173463"
                           y3="1.21292"
                           yFract="0.13722004"
                           z3="4.11388"
                           zFract="0.49717406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69385"
                           xFract="0.98355248"
                           y3="8.79713"
                           yFract="0.99523675"
                           z3="5.58294"
                           zFract="0.67471412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.29894"
                           xFract="0.14695166"
                           y3="1.2310"
                           yFract="0.13926547"
                           z3="6.7122"
                           zFract="0.81118839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10189"
                           xFract="0.01152702"
                           y3="2.95578"
                           yFract="0.33439325"
                           z3="8.04613"
                           zFract="0.97239761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72775"
                           xFract="0.19546378"
                           y3="4.26727"
                           yFract="0.48276471"
                           z3="1.09539"
                           zFract="0.13238099"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74098"
                           xFract="0.98888439"
                           y3="2.91902"
                           yFract="0.33023452"
                           z3="2.84605"
                           zFract="0.34395321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33238"
                           xFract="0.15073479"
                           y3="4.2586"
                           yFract="0.48178386"
                           z3="4.38336"
                           zFract="0.52974148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73203"
                           xFract="0.98787186"
                           y3="2.64417"
                           yFract="0.29914019"
                           z3="5.48037"
                           zFract="0.66231825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77846"
                           xFract="0.2012007"
                           y3="4.29877"
                           yFract="0.48632837"
                           z3="6.93885"
                           zFract="0.83857969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36013"
                           xFract="0.04074222"
                           y3="5.88582"
                           yFract="0.66587448"
                           z3="0.04978"
                           zFract="0.00601605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26317"
                           xFract="0.14290492"
                           y3="7.55741"
                           yFract="0.85498477"
                           z3="1.61582"
                           zFract="0.19527643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16998"
                           xFract="0.01923017"
                           y3="5.53322"
                           yFract="0.62598414"
                           z3="2.66487"
                           zFract="0.32205709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28189"
                           xFract="0.14502276"
                           y3="7.5770"
                           yFract="0.85720102"
                           z3="3.87995"
                           zFract="0.46890295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01184"
                           xFract="0.00133948"
                           y3="5.99376"
                           yFract="0.67808594"
                           z3="5.40046"
                           zFract="0.6526609"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40605"
                           xFract="0.15906922"
                           y3="7.59999"
                           yFract="0.85980193"
                           z3="6.79647"
                           zFract="0.82137266"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02558"
                           xFract="0.34228986"
                           y3="0.02462"
                           yFract="0.00278531"
                           z3="0.12559"
                           zFract="0.01517791"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31875"
                           xFract="0.48858874"
                           y3="1.74313"
                           yFract="0.19720375"
                           z3="1.21129"
                           zFract="0.14638783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26454"
                           xFract="0.36932388"
                           y3="8.81765"
                           yFract="0.99755822"
                           z3="2.57397"
                           zFract="0.31107157"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55178"
                           xFract="0.51495189"
                           y3="1.27608"
                           yFract="0.14436546"
                           z3="4.11472"
                           zFract="0.49727557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03905"
                           xFract="0.34381375"
                           y3="8.81447"
                           yFract="0.99719846"
                           z3="5.41218"
                           zFract="0.65407729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60582"
                           xFract="0.52106554"
                           y3="1.31344"
                           yFract="0.14859207"
                           z3="6.69154"
                           zFract="0.80869157"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.82927"
                           xFract="0.32008092"
                           y3="2.53114"
                           yFract="0.28635288"
                           z3="7.97192"
                           zFract="0.96342913"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22697"
                           xFract="0.47820549"
                           y3="4.47258"
                           yFract="0.50599184"
                           z3="1.38782"
                           zFract="0.16772198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.7538"
                           xFract="0.31154285"
                           y3="2.84562"
                           yFract="0.32193063"
                           z3="2.93642"
                           zFract="0.35487468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3058"
                           xFract="0.48712369"
                           y3="4.5674"
                           yFract="0.51671901"
                           z3="4.29535"
                           zFract="0.51910522"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18369"
                           xFract="0.36017716"
                           y3="2.73095"
                           yFract="0.30895778"
                           z3="5.40202"
                           zFract="0.65284943"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12224"
                           xFract="0.46635718"
                           y3="4.82409"
                           yFract="0.54575886"
                           z3="6.75269"
                           zFract="0.81608172"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88165"
                           xFract="0.32600677"
                           y3="6.26132"
                           yFract="0.70835554"
                           z3="0.26255"
                           zFract="0.03172991"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57524"
                           xFract="0.51760597"
                           y3="7.07655"
                           yFract="0.80058412"
                           z3="1.78875"
                           zFract="0.21617551"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59471"
                           xFract="0.29354468"
                           y3="5.68228"
                           yFract="0.6428476"
                           z3="2.82956"
                           zFract="0.34196035"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58691"
                           xFract="0.51892622"
                           y3="7.18559"
                           yFract="0.81292003"
                           z3="4.22828"
                           zFract="0.51099962"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.60519"
                           xFract="0.29473031"
                           y3="6.32515"
                           yFract="0.71557675"
                           z3="5.49279"
                           zFract="0.66381924"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65263"
                           xFract="0.52636125"
                           y3="7.47759"
                           yFract="0.84595457"
                           z3="7.03356"
                           zFract="0.85002566"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67363"
                           xFract="0.641869"
                           y3="8.83209"
                           yFract="0.99919184"
                           z3="0.33805"
                           zFract="0.0408543"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.41464"
                           xFract="0.83883291"
                           y3="1.89692"
                           yFract="0.21460232"
                           z3="1.20167"
                           zFract="0.14522523"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94611"
                           xFract="0.67269521"
                           y3="0.00235"
                           yFract="0.00026586"
                           z3="2.6695"
                           zFract="0.32261664"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23231"
                           xFract="0.81820556"
                           y3="1.60947"
                           yFract="0.18208253"
                           z3="4.08764"
                           zFract="0.49400288"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.07817"
                           xFract="0.68763542"
                           y3="8.76527"
                           yFract="0.99163236"
                           z3="5.44257"
                           zFract="0.65775001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25077"
                           xFract="0.82029398"
                           y3="1.4130"
                           yFract="0.15985549"
                           z3="6.95914"
                           zFract="0.84103179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69383"
                           xFract="0.64415427"
                           y3="3.20145"
                           yFract="0.36218638"
                           z3="7.98921"
                           zFract="0.96551867"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42307"
                           xFract="0.83978662"
                           y3="4.39998"
                           yFract="0.49777846"
                           z3="1.19245"
                           zFract="0.14411096"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9827"
                           xFract="0.67683471"
                           y3="3.25381"
                           yFract="0.36810997"
                           z3="2.80463"
                           zFract="0.33894748"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37345"
                           xFract="0.83417301"
                           y3="4.34494"
                           yFract="0.49155167"
                           z3="4.37978"
                           zFract="0.52930883"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.70407"
                           xFract="0.64531274"
                           y3="3.11905"
                           yFract="0.35286431"
                           z3="5.53274"
                           zFract="0.66864731"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52807"
                           xFract="0.85166548"
                           y3="4.39453"
                           yFract="0.49716189"
                           z3="6.97811"
                           zFract="0.84332437"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91514"
                           xFract="0.66919151"
                           y3="5.90354"
                           yFract="0.66787918"
                           z3="0.21166"
                           zFract="0.02557971"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48472"
                           xFract="0.8467612"
                           y3="7.23566"
                           yFract="0.81858455"
                           z3="1.30864"
                           zFract="0.15815285"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98537"
                           xFract="0.67713677"
                           y3="5.70107"
                           yFract="0.64497335"
                           z3="2.75289"
                           zFract="0.33269456"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49653"
                           xFract="0.84809729"
                           y3="7.18709"
                           yFract="0.81308973"
                           z3="3.89014"
                           zFract="0.47013444"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99176"
                           xFract="0.67785968"
                           y3="6.02435"
                           yFract="0.68154665"
                           z3="5.71436"
                           zFract="0.6905966"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43289"
                           xFract="0.84089757"
                           y3="7.33594"
                           yFract="0.82992943"
                           z3="7.16326"
                           zFract="0.86570027"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a39" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s14s16;;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s28s32;s10s12s16s17s18s23s30s34;s23;s32;s3s9;s3s22;s3s9s11s39;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s43s46;s11s43s46s47;s26s32s44;s37s49;s26s28s32s34s44s45s46s49s50;s5s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.708">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00078"
                           xFract="0.00008824"
                           y3="0.17143"
                           yFract="0.01939422"
                           z3="0.09134"
                           zFract="0.0110387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48454"
                           xFract="0.16794895"
                           y3="1.29878"
                           yFract="0.14693355"
                           z3="1.45178"
                           zFract="0.17545173"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58186"
                           xFract="0.97088283"
                           y3="0.28694"
                           yFract="0.03246209"
                           z3="2.71027"
                           zFract="0.32754381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51754"
                           xFract="0.17168231"
                           y3="1.20441"
                           yFract="0.13625729"
                           z3="4.10512"
                           zFract="0.49611539"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69988"
                           xFract="0.98423466"
                           y3="8.78807"
                           yFract="0.99421177"
                           z3="5.58777"
                           zFract="0.67529784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3037"
                           xFract="0.14749016"
                           y3="1.23342"
                           yFract="0.13953925"
                           z3="6.71104"
                           zFract="0.8110482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10097"
                           xFract="0.01142294"
                           y3="2.9708"
                           yFract="0.33609249"
                           z3="8.04399"
                           zFract="0.97213899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73201"
                           xFract="0.19594572"
                           y3="4.26533"
                           yFract="0.48254523"
                           z3="1.10188"
                           zFract="0.13316532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74306"
                           xFract="0.9891197"
                           y3="2.91755"
                           yFract="0.33006821"
                           z3="2.86444"
                           zFract="0.34617569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32804"
                           xFract="0.1502438"
                           y3="4.25971"
                           yFract="0.48190943"
                           z3="4.40416"
                           zFract="0.53225522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.72123"
                           xFract="0.98665003"
                           y3="2.63823"
                           yFract="0.29846819"
                           z3="5.47631"
                           zFract="0.66182758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77486"
                           xFract="0.20079343"
                           y3="4.28447"
                           yFract="0.48471058"
                           z3="6.9359"
                           zFract="0.83822317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35795"
                           xFract="0.04049559"
                           y3="5.88362"
                           yFract="0.66562559"
                           z3="0.05138"
                           zFract="0.00620942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26641"
                           xFract="0.14327147"
                           y3="7.54931"
                           yFract="0.8540684"
                           z3="1.61352"
                           zFract="0.19499846"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17376"
                           xFract="0.01965781"
                           y3="5.52617"
                           yFract="0.62518656"
                           z3="2.65739"
                           zFract="0.32115311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26254"
                           xFract="0.14283365"
                           y3="7.58917"
                           yFract="0.85857784"
                           z3="3.8793"
                           zFract="0.4688244"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02122"
                           xFract="0.00240066"
                           y3="5.98958"
                           yFract="0.67761305"
                           z3="5.3958"
                           zFract="0.65209772"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42473"
                           xFract="0.16118253"
                           y3="7.59263"
                           yFract="0.85896928"
                           z3="6.79485"
                           zFract="0.82117688"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04137"
                           xFract="0.34407621"
                           y3="0.03794"
                           yFract="0.00429223"
                           z3="0.11495"
                           zFract="0.01389203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31675"
                           xFract="0.48836248"
                           y3="1.75398"
                           yFract="0.19843123"
                           z3="1.21262"
                           zFract="0.14654856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26316"
                           xFract="0.36916776"
                           y3="8.82779"
                           yFract="0.99870537"
                           z3="2.5681"
                           zFract="0.31036216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55949"
                           xFract="0.51582414"
                           y3="1.26734"
                           yFract="0.14337669"
                           z3="4.1137"
                           zFract="0.4971523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04532"
                           xFract="0.34452309"
                           y3="8.78911"
                           yFract="0.99432943"
                           z3="5.39297"
                           zFract="0.65175571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62802"
                           xFract="0.52357707"
                           y3="1.30155"
                           yFract="0.14724693"
                           z3="6.69156"
                           zFract="0.80869399"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.8314"
                           xFract="0.32032189"
                           y3="2.54632"
                           yFract="0.28807023"
                           z3="7.95189"
                           zFract="0.96100844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2305"
                           xFract="0.47860485"
                           y3="4.47898"
                           yFract="0.50671588"
                           z3="1.39653"
                           zFract="0.16877461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76128"
                           xFract="0.31238908"
                           y3="2.85556"
                           yFract="0.32305516"
                           z3="2.93584"
                           zFract="0.35480458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31732"
                           xFract="0.48842697"
                           y3="4.56879"
                           yFract="0.51687627"
                           z3="4.27994"
                           zFract="0.51724288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1998"
                           xFract="0.36199971"
                           y3="2.72683"
                           yFract="0.30849168"
                           z3="5.40971"
                           zFract="0.65377879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11382"
                           xFract="0.46540461"
                           y3="4.83507"
                           yFract="0.54700105"
                           z3="6.74228"
                           zFract="0.81482365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87403"
                           xFract="0.32514471"
                           y3="6.26587"
                           yFract="0.70887029"
                           z3="0.26635"
                           zFract="0.03218915"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56697"
                           xFract="0.51667037"
                           y3="7.07666"
                           yFract="0.80059657"
                           z3="1.79127"
                           zFract="0.21648006"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59277"
                           xFract="0.29332521"
                           y3="5.70139"
                           yFract="0.64500955"
                           z3="2.84469"
                           zFract="0.34378885"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59504"
                           xFract="0.51984598"
                           y3="7.18436"
                           yFract="0.81278088"
                           z3="4.23506"
                           zFract="0.511819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6188"
                           xFract="0.29627003"
                           y3="6.30819"
                           yFract="0.71365803"
                           z3="5.48959"
                           zFract="0.66343251"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65598"
                           xFract="0.52674024"
                           y3="7.47234"
                           yFract="0.84536063"
                           z3="7.03753"
                           zFract="0.85050545"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6693"
                           xFract="0.64137914"
                           y3="8.83066"
                           yFract="0.99903006"
                           z3="0.33461"
                           zFract="0.04043857"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.40498"
                           xFract="0.83774006"
                           y3="1.90959"
                           yFract="0.2160357"
                           z3="1.21498"
                           zFract="0.14683378"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94047"
                           xFract="0.67205714"
                           y3="8.83157"
                           yFract="0.99913301"
                           z3="2.66129"
                           zFract="0.32162444"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22486"
                           xFract="0.81736273"
                           y3="1.60563"
                           yFract="0.1816481"
                           z3="4.08679"
                           zFract="0.49390015"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0669"
                           xFract="0.68636042"
                           y3="8.77695"
                           yFract="0.99295374"
                           z3="5.44682"
                           zFract="0.65826363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24268"
                           xFract="0.81937874"
                           y3="1.42461"
                           yFract="0.16116895"
                           z3="6.9608"
                           zFract="0.84123241"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68405"
                           xFract="0.64304784"
                           y3="3.20613"
                           yFract="0.36271584"
                           z3="7.98808"
                           zFract="0.96538211"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41758"
                           xFract="0.83916552"
                           y3="4.40124"
                           yFract="0.497921"
                           z3="1.20159"
                           zFract="0.14521556"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98707"
                           xFract="0.67732909"
                           y3="3.26086"
                           yFract="0.36890755"
                           z3="2.79985"
                           zFract="0.33836981"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37004"
                           xFract="0.83378723"
                           y3="4.34765"
                           yFract="0.49185826"
                           z3="4.38278"
                           zFract="0.52967138"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.69485"
                           xFract="0.64426966"
                           y3="3.11762"
                           yFract="0.35270253"
                           z3="5.53765"
                           zFract="0.6692407"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53349"
                           xFract="0.85227865"
                           y3="4.37483"
                           yFract="0.49493319"
                           z3="6.96468"
                           zFract="0.84170132"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91632"
                           xFract="0.669325"
                           y3="5.89139"
                           yFract="0.66650462"
                           z3="0.20588"
                           zFract="0.02488118"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47019"
                           xFract="0.8451174"
                           y3="7.21972"
                           yFract="0.81678123"
                           z3="1.31894"
                           zFract="0.15939764"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9897"
                           xFract="0.67762663"
                           y3="5.6953"
                           yFract="0.64432057"
                           z3="2.7505"
                           zFract="0.33240572"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50016"
                           xFract="0.84850796"
                           y3="7.21566"
                           yFract="0.81632191"
                           z3="3.91346"
                           zFract="0.47295273"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98511"
                           xFract="0.67710735"
                           y3="6.01765"
                           yFract="0.68078867"
                           z3="5.72051"
                           zFract="0.69133985"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43499"
                           xFract="0.84113515"
                           y3="7.34339"
                           yFract="0.83077226"
                           z3="7.16043"
                           zFract="0.86535826"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s14;;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s23s28s32;s10s12s16s17s18s23s30s34;s23;s32;s3s9;s21s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.709">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83309"
                           xFract="0.99930497"
                           y3="0.16763"
                           yFract="0.01896431"
                           z3="0.09104"
                           zFract="0.01100244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48054"
                           xFract="0.16749642"
                           y3="1.30062"
                           yFract="0.14714172"
                           z3="1.44691"
                           zFract="0.17486317"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58233"
                           xFract="0.970936"
                           y3="0.28944"
                           yFract="0.03274492"
                           z3="2.70216"
                           zFract="0.32656369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50132"
                           xFract="0.16984731"
                           y3="1.19662"
                           yFract="0.13537599"
                           z3="4.09634"
                           zFract="0.4950543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70389"
                           xFract="0.98468832"
                           y3="8.7785"
                           yFract="0.9931291"
                           z3="5.59071"
                           zFract="0.67565315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31055"
                           xFract="0.14826512"
                           y3="1.23681"
                           yFract="0.13992277"
                           z3="6.7104"
                           zFract="0.81097086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10117"
                           xFract="0.01144556"
                           y3="2.9848"
                           yFract="0.33767634"
                           z3="8.04268"
                           zFract="0.97198067"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73605"
                           xFract="0.19640278"
                           y3="4.26224"
                           yFract="0.48219566"
                           z3="1.10934"
                           zFract="0.13406688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.74667"
                           xFract="0.98952811"
                           y3="2.91674"
                           yFract="0.32997658"
                           z3="2.88252"
                           zFract="0.34836071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32456"
                           xFract="0.1498501"
                           y3="4.26055"
                           yFract="0.48200446"
                           z3="4.42522"
                           zFract="0.53480038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71118"
                           xFract="0.98551305"
                           y3="2.63331"
                           yFract="0.29791158"
                           z3="5.47286"
                           zFract="0.66141064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77015"
                           xFract="0.20026058"
                           y3="4.27165"
                           yFract="0.48326023"
                           z3="6.93127"
                           zFract="0.83766362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3549"
                           xFract="0.04015054"
                           y3="5.88146"
                           yFract="0.66538122"
                           z3="0.05218"
                           zFract="0.0063061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27009"
                           xFract="0.1436878"
                           y3="7.54119"
                           yFract="0.85314977"
                           z3="1.6097"
                           zFract="0.19453681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17681"
                           xFract="0.02000287"
                           y3="5.51953"
                           yFract="0.62443537"
                           z3="2.65011"
                           zFract="0.3202733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.24338"
                           xFract="0.14066604"
                           y3="7.6011"
                           yFract="0.8599275"
                           z3="3.88019"
                           zFract="0.46893196"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03086"
                           xFract="0.00349125"
                           y3="5.98548"
                           yFract="0.67714921"
                           z3="5.3925"
                           zFract="0.65169891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44288"
                           xFract="0.16323587"
                           y3="7.58547"
                           yFract="0.85815925"
                           z3="6.79563"
                           zFract="0.82127115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05709"
                           xFract="0.34585465"
                           y3="0.05038"
                           yFract="0.00569959"
                           z3="0.1032"
                           zFract="0.01247201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31602"
                           xFract="0.48827989"
                           y3="1.76542"
                           yFract="0.19972546"
                           z3="1.21571"
                           zFract="0.146922"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26088"
                           xFract="0.36890982"
                           y3="8.83797"
                           yFract="0.99985706"
                           z3="2.5633"
                           zFract="0.30978207"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56772"
                           xFract="0.51675521"
                           y3="1.25988"
                           yFract="0.14253272"
                           z3="4.11203"
                           zFract="0.49695048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0518"
                           xFract="0.34525618"
                           y3="8.76296"
                           yFract="0.99137103"
                           z3="5.37415"
                           zFract="0.64948126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65002"
                           xFract="0.52606598"
                           y3="1.28935"
                           yFract="0.14586672"
                           z3="6.69309"
                           zFract="0.8088789"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83414"
                           xFract="0.32063187"
                           y3="2.56189"
                           yFract="0.28983169"
                           z3="7.93197"
                           zFract="0.95860105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23405"
                           xFract="0.47900647"
                           y3="4.48468"
                           yFract="0.50736073"
                           z3="1.40526"
                           zFract="0.16982965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.76976"
                           xFract="0.31334844"
                           y3="2.8662"
                           yFract="0.32425889"
                           z3="2.93466"
                           zFract="0.35466198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32844"
                           xFract="0.48968499"
                           y3="4.57088"
                           yFract="0.51711271"
                           z3="4.26352"
                           zFract="0.51525848"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21446"
                           xFract="0.36365823"
                           y3="2.72315"
                           yFract="0.30807536"
                           z3="5.41797"
                           zFract="0.65477703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10589"
                           xFract="0.46450747"
                           y3="4.84569"
                           yFract="0.54820251"
                           z3="6.73279"
                           zFract="0.81367675"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86648"
                           xFract="0.32429056"
                           y3="6.27043"
                           yFract="0.70938617"
                           z3="0.26904"
                           zFract="0.03251425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55724"
                           xFract="0.51556959"
                           y3="7.0774"
                           yFract="0.80068029"
                           z3="1.79223"
                           zFract="0.21659607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59183"
                           xFract="0.29321886"
                           y3="5.72135"
                           yFract="0.64726766"
                           z3="2.86029"
                           zFract="0.34567415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60254"
                           xFract="0.52069447"
                           y3="7.18366"
                           yFract="0.81270169"
                           z3="4.24135"
                           zFract="0.51257917"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63383"
                           xFract="0.29797041"
                           y3="6.28921"
                           yFract="0.71151079"
                           z3="5.4851"
                           zFract="0.66288988"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65786"
                           xFract="0.52695293"
                           y3="7.46666"
                           yFract="0.84471804"
                           z3="7.04084"
                           zFract="0.85090547"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66631"
                           xFract="0.64104088"
                           y3="8.82955"
                           yFract="0.99890449"
                           z3="0.33049"
                           zFract="0.03994065"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.39365"
                           xFract="0.83645827"
                           y3="1.92106"
                           yFract="0.21733332"
                           z3="1.22833"
                           zFract="0.14844716"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93562"
                           xFract="0.67150845"
                           y3="8.82171"
                           yFract="0.99801753"
                           z3="2.65368"
                           zFract="0.32070475"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21586"
                           xFract="0.81634454"
                           y3="1.60119"
                           yFract="0.1811458"
                           z3="4.08634"
                           zFract="0.49384577"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05638"
                           xFract="0.68517027"
                           y3="8.78732"
                           yFract="0.99412692"
                           z3="5.45073"
                           zFract="0.65873617"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23391"
                           xFract="0.81838657"
                           y3="1.43656"
                           yFract="0.16252088"
                           z3="6.96286"
                           zFract="0.84148136"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67395"
                           xFract="0.64190521"
                           y3="3.21074"
                           yFract="0.36323738"
                           z3="7.98775"
                           zFract="0.96534223"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41282"
                           xFract="0.83862701"
                           y3="4.40216"
                           yFract="0.49802508"
                           z3="1.21079"
                           zFract="0.1463274"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99007"
                           xFract="0.67766849"
                           y3="3.26673"
                           yFract="0.36957164"
                           z3="2.79462"
                           zFract="0.33773775"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36725"
                           xFract="0.83347159"
                           y3="4.35133"
                           yFract="0.49227458"
                           z3="4.38556"
                           zFract="0.53000736"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.68624"
                           xFract="0.6432956"
                           y3="3.11585"
                           yFract="0.35250228"
                           z3="5.54273"
                           zFract="0.66985463"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53834"
                           xFract="0.85282734"
                           y3="4.35649"
                           yFract="0.49285835"
                           z3="6.9500"
                           zFract="0.8399272"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91656"
                           xFract="0.66935216"
                           y3="5.87848"
                           yFract="0.66504409"
                           z3="0.19832"
                           zFract="0.02396753"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45625"
                           xFract="0.84354034"
                           y3="7.20431"
                           yFract="0.81503786"
                           z3="1.33041"
                           zFract="0.16078382"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.99531"
                           xFract="0.6782613"
                           y3="5.68857"
                           yFract="0.6435592"
                           z3="2.74924"
                           zFract="0.33225345"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50323"
                           xFract="0.84885528"
                           y3="7.24484"
                           yFract="0.8196231"
                           z3="3.93694"
                           zFract="0.47579036"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97959"
                           xFract="0.67648286"
                           y3="6.00988"
                           yFract="0.67990963"
                           z3="5.72629"
                           zFract="0.69203838"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43712"
                           xFract="0.84137612"
                           y3="7.35105"
                           yFract="0.83163885"
                           z3="7.15709"
                           zFract="0.86495461"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s14;;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s23s28s32;s10s12s16s17s18s23s30s33s34;s23;s32;s1s3s9;s21s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.710">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82502"
                           xFract="0.998392"
                           y3="0.16302"
                           yFract="0.01844278"
                           z3="0.09055"
                           zFract="0.01094322"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47712"
                           xFract="0.16710951"
                           y3="1.30425"
                           yFract="0.14755239"
                           z3="1.44229"
                           zFract="0.17430483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58193"
                           xFract="0.97089075"
                           y3="0.29135"
                           yFract="0.032961"
                           z3="2.6936"
                           zFract="0.32552919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48487"
                           xFract="0.16798629"
                           y3="1.18972"
                           yFract="0.13459538"
                           z3="4.08766"
                           zFract="0.4940053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7059"
                           xFract="0.98491572"
                           y3="8.7686"
                           yFract="0.99200909"
                           z3="5.59195"
                           zFract="0.67580301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.31936"
                           xFract="0.14926181"
                           y3="1.24106"
                           yFract="0.14040358"
                           z3="6.71022"
                           zFract="0.8109491"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10246"
                           xFract="0.0115915"
                           y3="2.99749"
                           yFract="0.33911198"
                           z3="8.04238"
                           zFract="0.97194442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73989"
                           xFract="0.1968372"
                           y3="4.25808"
                           yFract="0.48172503"
                           z3="1.11771"
                           zFract="0.13507842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.75178"
                           xFract="0.99010621"
                           y3="2.91657"
                           yFract="0.32995734"
                           z3="2.90016"
                           zFract="0.35049256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32203"
                           xFract="0.14956387"
                           y3="4.26103"
                           yFract="0.48205877"
                           z3="4.44632"
                           zFract="0.53735037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.70197"
                           xFract="0.98447111"
                           y3="2.62936"
                           yFract="0.29746471"
                           z3="5.47006"
                           zFract="0.66107225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76426"
                           xFract="0.19959423"
                           y3="4.26059"
                           yFract="0.48200899"
                           z3="6.92493"
                           zFract="0.83689742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35097"
                           xFract="0.03970593"
                           y3="5.87928"
                           yFract="0.6651346"
                           z3="0.05215"
                           zFract="0.00630248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27413"
                           xFract="0.14414485"
                           y3="7.53321"
                           yFract="0.85224697"
                           z3="1.60443"
                           zFract="0.19389991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17913"
                           xFract="0.02026533"
                           y3="5.51334"
                           yFract="0.62373508"
                           z3="2.64318"
                           zFract="0.31943579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22459"
                           xFract="0.13854029"
                           y3="7.61259"
                           yFract="0.86122739"
                           z3="3.88257"
                           zFract="0.46921959"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04067"
                           xFract="0.00460108"
                           y3="5.98157"
                           yFract="0.67670687"
                           z3="5.39064"
                           zFract="0.65147412"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46046"
                           xFract="0.16522473"
                           y3="7.57854"
                           yFract="0.85737525"
                           z3="6.79876"
                           zFract="0.82164941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07263"
                           xFract="0.34761272"
                           y3="0.06195"
                           yFract="0.00700853"
                           z3="0.09044"
                           zFract="0.01092993"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3165"
                           xFract="0.4883342"
                           y3="1.77745"
                           yFract="0.20108644"
                           z3="1.22046"
                           zFract="0.14749605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25768"
                           xFract="0.36854779"
                           y3="0.00892"
                           yFract="0.00100914"
                           z3="2.55957"
                           zFract="0.30933129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57634"
                           xFract="0.51773041"
                           y3="1.25381"
                           yFract="0.14184601"
                           z3="4.10968"
                           zFract="0.49666648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0584"
                           xFract="0.34600285"
                           y3="8.73635"
                           yFract="0.98836059"
                           z3="5.35579"
                           zFract="0.6472624"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67142"
                           xFract="0.528487"
                           y3="1.27696"
                           yFract="0.14446501"
                           z3="6.6962"
                           zFract="0.80925475"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.83774"
                           xFract="0.32103915"
                           y3="2.57756"
                           yFract="0.29160447"
                           z3="7.91247"
                           zFract="0.95624442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23752"
                           xFract="0.47939903"
                           y3="4.48971"
                           yFract="0.50792979"
                           z3="1.4140"
                           zFract="0.17088591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.77912"
                           xFract="0.31440735"
                           y3="2.87741"
                           yFract="0.32552709"
                           z3="2.93304"
                           zFract="0.3544662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33909"
                           xFract="0.49088985"
                           y3="4.57361"
                           yFract="0.51742156"
                           z3="4.24622"
                           zFract="0.51316772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22761"
                           xFract="0.36514591"
                           y3="2.71988"
                           yFract="0.30770541"
                           z3="5.42664"
                           zFract="0.65582482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.09849"
                           xFract="0.46367029"
                           y3="4.85582"
                           yFract="0.54934854"
                           z3="6.7243"
                           zFract="0.81265071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85909"
                           xFract="0.32345452"
                           y3="6.27492"
                           yFract="0.70989413"
                           z3="0.2706"
                           zFract="0.03270278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5462"
                           xFract="0.51432061"
                           y3="7.07859"
                           yFract="0.80081491"
                           z3="1.79167"
                           zFract="0.2165284"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59184"
                           xFract="0.29321999"
                           y3="5.74203"
                           yFract="0.64960723"
                           z3="2.87627"
                           zFract="0.34760538"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60946"
                           xFract="0.52147734"
                           y3="7.18345"
                           yFract="0.81267793"
                           z3="4.24703"
                           zFract="0.51326561"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65002"
                           xFract="0.29980201"
                           y3="6.26844"
                           yFract="0.70916104"
                           z3="5.47929"
                           zFract="0.66218773"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65822"
                           xFract="0.52699366"
                           y3="7.46052"
                           yFract="0.84402341"
                           z3="7.04348"
                           zFract="0.85122452"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.6647"
                           xFract="0.64085874"
                           y3="8.8288"
                           yFract="0.99881964"
                           z3="0.32577"
                           zFract="0.03937023"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.38084"
                           xFract="0.83500905"
                           y3="1.93128"
                           yFract="0.21848953"
                           z3="1.24158"
                           zFract="0.15004846"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93161"
                           xFract="0.67105479"
                           y3="8.81207"
                           yFract="0.99692694"
                           z3="2.64674"
                           zFract="0.31986603"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20534"
                           xFract="0.81515439"
                           y3="1.59612"
                           yFract="0.18057222"
                           z3="4.0862"
                           zFract="0.49382885"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04682"
                           xFract="0.68408873"
                           y3="8.79616"
                           yFract="0.99512701"
                           z3="5.45426"
                           zFract="0.65916278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22461"
                           xFract="0.81733444"
                           y3="1.44875"
                           yFract="0.16389996"
                           z3="6.96536"
                           zFract="0.8417835"/>
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                           id="a43"
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                           xFract="0.64072976"
                           y3="3.21532"
                           yFract="0.36375552"
                           z3="7.9882"
                           zFract="0.96539661"/>
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                           id="a44"
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                           xFract="0.83818354"
                           y3="4.40275"
                           yFract="0.49809183"
                           z3="1.21989"
                           zFract="0.14742716"/>
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                           id="a45"
                           x3="5.99166"
                           xFract="0.67784837"
                           y3="3.27133"
                           yFract="0.37009204"
                           z3="2.78905"
                           zFract="0.3370646"/>
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                           id="a46"
                           x3="7.36506"
                           xFract="0.83322383"
                           y3="4.35595"
                           yFract="0.49279725"
                           z3="4.38811"
                           zFract="0.53031553"/>
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                           id="a47"
                           x3="5.67832"
                           xFract="0.64239959"
                           y3="3.1138"
                           yFract="0.35227036"
                           z3="5.54788"
                           zFract="0.67047702"/>
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                           xFract="0.85329458"
                           y3="4.33965"
                           yFract="0.4909532"
                           z3="6.93415"
                           zFract="0.83801168"/>
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                           x3="5.91581"
                           xFract="0.66926731"
                           y3="5.86491"
                           yFract="0.66350889"
                           z3="0.1890"
                           zFract="0.02284119"/>
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                           xFract="0.84204247"
                           y3="7.18954"
                           yFract="0.81336691"
                           z3="1.34295"
                           zFract="0.16229931"/>
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                           x3="6.00214"
                           xFract="0.67903399"
                           y3="5.68119"
                           yFract="0.64272428"
                           z3="2.74912"
                           zFract="0.33223894"/>
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                           id="a52"
                           x3="7.50564"
                           xFract="0.84912792"
                           y3="7.27436"
                           yFract="0.82296276"
                           z3="3.96043"
                           zFract="0.47862919"/>
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                           id="a53"
                           x3="5.97532"
                           xFract="0.67599979"
                           y3="6.00107"
                           yFract="0.67891294"
                           z3="5.73171"
                           zFract="0.6926934"/>
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                           id="a54"
                           x3="7.43918"
                           xFract="0.84160917"
                           y3="7.35883"
                           yFract="0.83251902"
                           z3="7.15331"
                           zFract="0.86449779"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.711">
                  <crystal>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s31s32;s23s28s32;s10s12s16s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.712">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80571"
                           xFract="0.99620742"
                           y3="0.15165"
                           yFract="0.01715646"
                           z3="0.08899"
                           zFract="0.01075469"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47223"
                           xFract="0.1665563"
                           y3="1.31682"
                           yFract="0.14897446"
                           z3="1.43345"
                           zFract="0.1732365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57818"
                           xFract="0.9704665"
                           y3="0.29341"
                           yFract="0.03319405"
                           z3="2.67497"
                           zFract="0.32327771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45236"
                           xFract="0.16430836"
                           y3="1.17911"
                           yFract="0.13339505"
                           z3="4.07107"
                           zFract="0.49200035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70442"
                           xFract="0.98474828"
                           y3="8.74867"
                           yFract="0.98975437"
                           z3="5.59039"
                           zFract="0.67561448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.34215"
                           xFract="0.15184009"
                           y3="1.25147"
                           yFract="0.14158128"
                           z3="6.71094"
                           zFract="0.81103612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10814"
                           xFract="0.01223409"
                           y3="3.01819"
                           yFract="0.34145381"
                           z3="8.04543"
                           zFract="0.97231302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74708"
                           xFract="0.19765062"
                           y3="4.2470"
                           yFract="0.48047152"
                           z3="1.13689"
                           zFract="0.13739638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.76624"
                           xFract="0.9917421"
                           y3="2.91806"
                           yFract="0.33012591"
                           z3="2.93367"
                           zFract="0.35454233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32022"
                           xFract="0.1493591"
                           y3="4.26061"
                           yFract="0.48201125"
                           z3="4.48764"
                           zFract="0.54234401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68637"
                           xFract="0.98270625"
                           y3="2.6240"
                           yFract="0.29685832"
                           z3="5.46651"
                           zFract="0.66064323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74882"
                           xFract="0.19784747"
                           y3="4.24468"
                           yFract="0.48020906"
                           z3="6.90714"
                           zFract="0.83474744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34049"
                           xFract="0.03852031"
                           y3="5.87471"
                           yFract="0.66461758"
                           z3="0.04959"
                           zFract="0.00599309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28304"
                           xFract="0.14515286"
                           y3="7.51818"
                           yFract="0.8505466"
                           z3="1.58998"
                           zFract="0.19215359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18169"
                           xFract="0.02055495"
                           y3="5.50247"
                           yFract="0.62250533"
                           z3="2.63084"
                           zFract="0.31794447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.18873"
                           xFract="0.13448338"
                           y3="7.63353"
                           yFract="0.86359637"
                           z3="3.89143"
                           zFract="0.47029034"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06033"
                           xFract="0.00682525"
                           y3="5.97475"
                           yFract="0.67593531"
                           z3="5.39136"
                           zFract="0.65156114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49375"
                           xFract="0.1689909"
                           y3="7.56547"
                           yFract="0.85589661"
                           z3="6.81144"
                           zFract="0.82318183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10267"
                           xFract="0.3510112"
                           y3="0.0825"
                           yFract="0.00933339"
                           z3="0.06237"
                           zFract="0.00753759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32084"
                           xFract="0.48882519"
                           y3="1.80308"
                           yFract="0.20398601"
                           z3="1.23453"
                           zFract="0.14919645"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24849"
                           xFract="0.36750811"
                           y3="0.02917"
                           yFract="0.00330006"
                           z3="2.55523"
                           zFract="0.30880679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59422"
                           xFract="0.51975321"
                           y3="1.24618"
                           yFract="0.14098281"
                           z3="4.10298"
                           zFract="0.49585676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07164"
                           xFract="0.34750072"
                           y3="8.68282"
                           yFract="0.98230463"
                           z3="5.32069"
                           zFract="0.64302047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71094"
                           xFract="0.53295798"
                           y3="1.25237"
                           yFract="0.1416831"
                           z3="6.70721"
                           zFract="0.81058534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.84845"
                           xFract="0.32225079"
                           y3="2.60823"
                           yFract="0.29507423"
                           z3="7.87601"
                           zFract="0.95183813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24388"
                           xFract="0.48011855"
                           y3="4.49789"
                           yFract="0.50885521"
                           z3="1.43138"
                           zFract="0.17298633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.80001"
                           xFract="0.31677068"
                           y3="2.90101"
                           yFract="0.32819701"
                           z3="2.92906"
                           zFract="0.3539852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35883"
                           xFract="0.49312307"
                           y3="4.58062"
                           yFract="0.51821462"
                           z3="4.20955"
                           zFract="0.50873605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24926"
                           xFract="0.36759522"
                           y3="2.71447"
                           yFract="0.30709337"
                           z3="5.44454"
                           zFract="0.65798809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.08553"
                           xFract="0.4622041"
                           y3="4.87393"
                           yFract="0.55139736"
                           z3="6.71083"
                           zFract="0.81102282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84499"
                           xFract="0.32185936"
                           y3="6.28327"
                           yFract="0.71083878"
                           z3="0.27029"
                           zFract="0.03266531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52098"
                           xFract="0.51146743"
                           y3="7.08177"
                           yFract="0.80117467"
                           z3="1.78622"
                           zFract="0.21586975"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59453"
                           xFract="0.29352432"
                           y3="5.78494"
                           yFract="0.65446172"
                           z3="2.90899"
                           zFract="0.35155969"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62183"
                           xFract="0.52287679"
                           y3="7.18427"
                           yFract="0.8127707"
                           z3="4.25602"
                           zFract="0.51435208"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68461"
                           xFract="0.30371525"
                           y3="6.22268"
                           yFract="0.70398412"
                           z3="5.46367"
                           zFract="0.6603"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65438"
                           xFract="0.52655923"
                           y3="7.44688"
                           yFract="0.84248029"
                           z3="7.04668"
                           zFract="0.85161125"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66578"
                           xFract="0.64098092"
                           y3="8.82838"
                           yFract="0.99877212"
                           z3="0.31494"
                           zFract="0.03806139"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35143"
                           xFract="0.83168184"
                           y3="1.94778"
                           yFract="0.22035621"
                           z3="1.26722"
                           zFract="0.15314713"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92621"
                           xFract="0.67044388"
                           y3="8.79361"
                           yFract="0.99483852"
                           z3="2.63498"
                           zFract="0.3184448"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18007"
                           xFract="0.81229555"
                           y3="1.58419"
                           yFract="0.17922255"
                           z3="4.08657"
                           zFract="0.49387357"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03148"
                           xFract="0.68235328"
                           y3="8.80836"
                           yFract="0.99650722"
                           z3="5.46004"
                           zFract="0.65986131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20495"
                           xFract="0.81511027"
                           y3="1.47361"
                           yFract="0.16671242"
                           z3="6.9718"
                           zFract="0.84256179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64212"
                           xFract="0.63830421"
                           y3="3.22463"
                           yFract="0.36480878"
                           z3="7.9914"
                           zFract="0.96578334"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40389"
                           xFract="0.83761675"
                           y3="4.40285"
                           yFract="0.49810314"
                           z3="1.23707"
                           zFract="0.14950342"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99047"
                           xFract="0.67771374"
                           y3="3.27634"
                           yFract="0.37065884"
                           z3="2.77743"
                           zFract="0.33566029"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36235"
                           xFract="0.83291724"
                           y3="4.36776"
                           yFract="0.49413334"
                           z3="4.39243"
                           zFract="0.53083761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6649"
                           xFract="0.64088136"
                           y3="3.10924"
                           yFract="0.35175448"
                           z3="5.55803"
                           zFract="0.67170368"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54808"
                           xFract="0.85392925"
                           y3="4.31099"
                           yFract="0.48771084"
                           z3="6.89939"
                           zFract="0.83381084"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91143"
                           xFract="0.66877179"
                           y3="5.8362"
                           yFract="0.66026087"
                           z3="0.16532"
                           zFract="0.01997939"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41892"
                           xFract="0.83931712"
                           y3="7.16217"
                           yFract="0.81027048"
                           z3="1.37064"
                           zFract="0.16564573"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.01905"
                           xFract="0.68094705"
                           y3="5.66581"
                           yFract="0.64098431"
                           z3="2.75233"
                           zFract="0.33262688"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50804"
                           xFract="0.84939944"
                           y3="7.3334"
                           yFract="0.82964207"
                           z3="4.00682"
                           zFract="0.48423555"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97091"
                           xFract="0.67550088"
                           y3="5.98053"
                           yFract="0.67658921"
                           z3="5.74137"
                           zFract="0.69386084"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44282"
                           xFract="0.84202097"
                           y3="7.37426"
                           yFract="0.83426465"
                           z3="7.14472"
                           zFract="0.86345966"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s16s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.713">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79467"
                           xFract="0.99495844"
                           y3="0.14512"
                           yFract="0.01641771"
                           z3="0.08792"
                           zFract="0.01062538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47083"
                           xFract="0.16639791"
                           y3="1.32569"
                           yFract="0.14997794"
                           z3="1.42906"
                           zFract="0.17270595"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57469"
                           xFract="0.97007167"
                           y3="0.29359"
                           yFract="0.03321442"
                           z3="2.66478"
                           zFract="0.32204622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43677"
                           xFract="0.16254464"
                           y3="1.17563"
                           yFract="0.13300135"
                           z3="4.06337"
                           zFract="0.49106978"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70129"
                           xFract="0.98439418"
                           y3="8.73914"
                           yFract="0.98867622"
                           z3="5.5882"
                           zFract="0.67534981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.35569"
                           xFract="0.1533719"
                           y3="1.25726"
                           yFract="0.14223631"
                           z3="6.71165"
                           zFract="0.81112192"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11235"
                           xFract="0.01271038"
                           y3="3.02588"
                           yFract="0.3423238"
                           z3="8.04901"
                           zFract="0.97274567"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75044"
                           xFract="0.19803075"
                           y3="4.24032"
                           yFract="0.4797158"
                           z3="1.14751"
                           zFract="0.13867984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.77539"
                           xFract="0.99277726"
                           y3="2.91962"
                           yFract="0.3303024"
                           z3="2.94931"
                           zFract="0.35643247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32108"
                           xFract="0.1494564"
                           y3="4.25955"
                           yFract="0.48189133"
                           z3="4.50732"
                           zFract="0.5447224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68008"
                           xFract="0.98199465"
                           y3="2.62236"
                           yFract="0.29667278"
                           z3="5.46578"
                           zFract="0.660555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73919"
                           xFract="0.19675801"
                           y3="4.24023"
                           yFract="0.47970562"
                           z3="6.89584"
                           zFract="0.83338181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33397"
                           xFract="0.03778269"
                           y3="5.87222"
                           yFract="0.66433588"
                           z3="0.04706"
                           zFract="0.00568733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28776"
                           xFract="0.14568684"
                           y3="7.51141"
                           yFract="0.8497807"
                           z3="1.58114"
                           zFract="0.19108525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18203"
                           xFract="0.02059341"
                           y3="5.49785"
                           yFract="0.62198266"
                           z3="2.62565"
                           zFract="0.31731724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.17197"
                           xFract="0.13258729"
                           y3="7.64262"
                           yFract="0.86462474"
                           z3="3.89759"
                           zFract="0.4710348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06996"
                           xFract="0.00791471"
                           y3="5.9721"
                           yFract="0.67563551"
                           z3="5.39397"
                           zFract="0.65187656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50942"
                           xFract="0.17076368"
                           y3="7.55934"
                           yFract="0.85520311"
                           z3="6.8206"
                           zFract="0.82428884"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11694"
                           xFract="0.3526256"
                           y3="0.09156"
                           yFract="0.01035836"
                           z3="0.04736"
                           zFract="0.00572359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32455"
                           xFract="0.48924491"
                           y3="1.8165"
                           yFract="0.20550424"
                           z3="1.24361"
                           zFract="0.15029379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24252"
                           xFract="0.36683271"
                           y3="0.03915"
                           yFract="0.00442912"
                           z3="2.55457"
                           zFract="0.30872702"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60318"
                           xFract="0.52076687"
                           y3="1.24475"
                           yFract="0.14082103"
                           z3="4.09865"
                           zFract="0.49533347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07808"
                           xFract="0.34822929"
                           y3="8.6565"
                           yFract="0.979327"
                           z3="5.30405"
                           zFract="0.64100947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72835"
                           xFract="0.5349276"
                           y3="1.24058"
                           yFract="0.14034927"
                           z3="6.71513"
                           zFract="0.81154249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.85597"
                           xFract="0.32310154"
                           y3="2.62281"
                           yFract="0.29672369"
                           z3="7.85967"
                           zFract="0.94986339"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24661"
                           xFract="0.4804274"
                           y3="4.50113"
                           yFract="0.50922176"
                           z3="1.43996"
                           zFract="0.17402325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.81131"
                           xFract="0.31804907"
                           y3="2.91311"
                           yFract="0.32956591"
                           z3="2.92698"
                           zFract="0.35373383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36782"
                           xFract="0.49414013"
                           y3="4.58471"
                           yFract="0.51867733"
                           z3="4.19053"
                           zFract="0.50643743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25773"
                           xFract="0.36855345"
                           y3="2.71228"
                           yFract="0.30684561"
                           z3="5.4534"
                           zFract="0.65905885"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.08011"
                           xFract="0.46159093"
                           y3="4.88156"
                           yFract="0.55226056"
                           z3="6.70607"
                           zFract="0.81044757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83841"
                           xFract="0.32111495"
                           y3="6.28687"
                           yFract="0.71124606"
                           z3="0.2684"
                           zFract="0.0324369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50725"
                           xFract="0.50991412"
                           y3="7.08346"
                           yFract="0.80136586"
                           z3="1.78147"
                           zFract="0.2152957"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59706"
                           xFract="0.29381054"
                           y3="5.80686"
                           yFract="0.65694158"
                           z3="2.9255"
                           zFract="0.35355497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62747"
                           xFract="0.52351485"
                           y3="7.18514"
                           yFract="0.81286912"
                           z3="4.25908"
                           zFract="0.51472189"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70232"
                           xFract="0.30571882"
                           y3="6.19836"
                           yFract="0.70123275"
                           z3="5.45394"
                           zFract="0.65912411"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65023"
                           xFract="0.52608973"
                           y3="7.43939"
                           yFract="0.84163293"
                           z3="7.04723"
                           zFract="0.85167772"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.66853"
                           xFract="0.64129203"
                           y3="8.82869"
                           yFract="0.99880719"
                           z3="0.30905"
                           zFract="0.03734957"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33521"
                           xFract="0.82984684"
                           y3="1.95397"
                           yFract="0.2210565"
                           z3="1.27935"
                           zFract="0.15461307"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92481"
                           xFract="0.67028549"
                           y3="8.78486"
                           yFract="0.99384862"
                           z3="2.63019"
                           zFract="0.31786592"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1656"
                           xFract="0.81065853"
                           y3="1.57744"
                           yFract="0.17845891"
                           z3="4.08693"
                           zFract="0.49391707"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02605"
                           xFract="0.68173898"
                           y3="8.81134"
                           yFract="0.99684435"
                           z3="5.46221"
                           zFract="0.66012356"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1949"
                           xFract="0.81397329"
                           y3="1.48612"
                           yFract="0.1681277"
                           z3="6.97577"
                           zFract="0.84304157"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63119"
                           xFract="0.63706768"
                           y3="3.22944"
                           yFract="0.36535295"
                           z3="7.9941"
                           zFract="0.96610964"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40296"
                           xFract="0.83751153"
                           y3="4.40235"
                           yFract="0.49804658"
                           z3="1.24483"
                           zFract="0.15044123"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98764"
                           xFract="0.67739358"
                           y3="3.27665"
                           yFract="0.37069391"
                           z3="2.77167"
                           zFract="0.33496417"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36178"
                           xFract="0.83285276"
                           y3="4.37479"
                           yFract="0.49492866"
                           z3="4.39411"
                           zFract="0.53104065"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65951"
                           xFract="0.64027158"
                           y3="3.1069"
                           yFract="0.35148975"
                           z3="5.56282"
                           zFract="0.67228256"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5494"
                           xFract="0.85407858"
                           y3="4.2993"
                           yFract="0.48638833"
                           z3="6.8808"
                           zFract="0.83156418"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90789"
                           xFract="0.6683713"
                           y3="5.82131"
                           yFract="0.65857633"
                           z3="0.15115"
                           zFract="0.01826691"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4082"
                           xFract="0.83810434"
                           y3="7.14965"
                           yFract="0.80885407"
                           z3="1.38544"
                           zFract="0.16743435"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.02883"
                           xFract="0.68205348"
                           y3="5.65847"
                           yFract="0.64015392"
                           z3="2.75555"
                           zFract="0.33301603"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50783"
                           xFract="0.84937568"
                           y3="7.36237"
                           yFract="0.83291951"
                           z3="4.02942"
                           zFract="0.48696683"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97087"
                           xFract="0.67549635"
                           y3="5.96896"
                           yFract="0.67528027"
                           z3="5.74558"
                           zFract="0.69436963"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44421"
                           xFract="0.84217823"
                           y3="7.38168"
                           yFract="0.83510408"
                           z3="7.14007"
                           zFract="0.8628977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14s15;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s16s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.714">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78287"
                           xFract="0.99362349"
                           y3="0.13821"
                           yFract="0.01563597"
                           z3="0.08669"
                           zFract="0.01047673"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47012"
                           xFract="0.16631759"
                           y3="1.33618"
                           yFract="0.15116469"
                           z3="1.4246"
                           zFract="0.17216695"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57006"
                           xFract="0.96954787"
                           y3="0.29323"
                           yFract="0.03317369"
                           z3="2.65396"
                           zFract="0.32073859"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42191"
                           xFract="0.1608635"
                           y3="1.17349"
                           yFract="0.13275925"
                           z3="4.05621"
                           zFract="0.49020447"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69689"
                           xFract="0.9838964"
                           y3="8.7303"
                           yFract="0.98767614"
                           z3="5.58553"
                           zFract="0.67502713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.37031"
                           xFract="0.15502589"
                           y3="1.26318"
                           yFract="0.14290606"
                           z3="6.71248"
                           zFract="0.81122223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1173"
                           xFract="0.01327038"
                           y3="3.03168"
                           yFract="0.34297997"
                           z3="8.05406"
                           zFract="0.97335598"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75366"
                           xFract="0.19839503"
                           y3="4.23307"
                           yFract="0.4788956"
                           z3="1.15866"
                           zFract="0.14002734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78561"
                           xFract="0.99393347"
                           y3="2.92164"
                           yFract="0.33053092"
                           z3="2.96405"
                           zFract="0.35821384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32318"
                           xFract="0.14969398"
                           y3="4.25784"
                           yFract="0.48169788"
                           z3="4.52597"
                           zFract="0.5469763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67481"
                           xFract="0.98139844"
                           y3="2.62125"
                           yFract="0.29654721"
                           z3="5.46574"
                           zFract="0.66055017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72831"
                           xFract="0.19552713"
                           y3="4.23826"
                           yFract="0.47948275"
                           z3="6.8831"
                           zFract="0.83184214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32662"
                           xFract="0.03695117"
                           y3="5.86953"
                           yFract="0.66403156"
                           z3="0.04372"
                           zFract="0.00528369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29254"
                           xFract="0.14622761"
                           y3="7.50531"
                           yFract="0.84909059"
                           z3="1.57146"
                           zFract="0.18991539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18187"
                           xFract="0.02057531"
                           y3="5.49384"
                           yFract="0.621529"
                           z3="2.62126"
                           zFract="0.3167867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.15618"
                           xFract="0.13080093"
                           y3="7.65058"
                           yFract="0.86552527"
                           z3="3.90465"
                           zFract="0.47188802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07932"
                           xFract="0.00897363"
                           y3="5.9701"
                           yFract="0.67540924"
                           z3="5.39807"
                           zFract="0.65237206"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52442"
                           xFract="0.17246066"
                           y3="7.55348"
                           yFract="0.85454016"
                           z3="6.83133"
                           zFract="0.82558559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1306"
                           xFract="0.35417098"
                           y3="0.09988"
                           yFract="0.01129962"
                           z3="0.03194"
                           zFract="0.00386004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.32918"
                           xFract="0.48976871"
                           y3="1.83018"
                           yFract="0.20705189"
                           z3="1.25389"
                           zFract="0.15153616"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23566"
                           xFract="0.36605663"
                           y3="0.04898"
                           yFract="0.0055412"
                           z3="2.55485"
                           zFract="0.30876086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61195"
                           xFract="0.52175904"
                           y3="1.24495"
                           yFract="0.14084366"
                           z3="4.09372"
                           zFract="0.49473766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08425"
                           xFract="0.34892731"
                           y3="8.63082"
                           yFract="0.97642177"
                           z3="5.28809"
                           zFract="0.63908066"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74376"
                           xFract="0.53667097"
                           y3="1.2294"
                           yFract="0.13908446"
                           z3="6.72461"
                           zFract="0.81268818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.86516"
                           xFract="0.32414123"
                           y3="2.63671"
                           yFract="0.29829623"
                           z3="7.84497"
                           zFract="0.94808686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24895"
                           xFract="0.48069213"
                           y3="4.50389"
                           yFract="0.509534"
                           z3="1.44843"
                           zFract="0.17504687"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82304"
                           xFract="0.31937611"
                           y3="2.92523"
                           yFract="0.33093707"
                           z3="2.92504"
                           zFract="0.35349937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37616"
                           xFract="0.49508365"
                           y3="4.58903"
                           yFract="0.51916606"
                           z3="4.1713"
                           zFract="0.50411343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26466"
                           xFract="0.36933745"
                           y3="2.71038"
                           yFract="0.30663066"
                           z3="5.46198"
                           zFract="0.66009576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07552"
                           xFract="0.46107165"
                           y3="4.88798"
                           yFract="0.55298686"
                           z3="6.70281"
                           zFract="0.81005358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83223"
                           xFract="0.32041579"
                           y3="6.28991"
                           yFract="0.71158998"
                           z3="0.26538"
                           zFract="0.03207193"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49307"
                           xFract="0.50830991"
                           y3="7.08509"
                           yFract="0.80155027"
                           z3="1.77549"
                           zFract="0.214573"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60028"
                           xFract="0.29417483"
                           y3="5.82893"
                           yFract="0.6594384"
                           z3="2.94195"
                           zFract="0.355543"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63292"
                           xFract="0.52413142"
                           y3="7.1862"
                           yFract="0.81298904"
                           z3="4.26105"
                           zFract="0.51495997"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71985"
                           xFract="0.30770202"
                           y3="6.1736"
                           yFract="0.6984316"
                           z3="5.44302"
                           zFract="0.65780439"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64466"
                           xFract="0.52545959"
                           y3="7.43146"
                           yFract="0.84073579"
                           z3="7.04706"
                           zFract="0.85165717"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67278"
                           xFract="0.64177284"
                           y3="8.82932"
                           yFract="0.99887847"
                           z3="0.30299"
                           zFract="0.0366172"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31825"
                           xFract="0.82792812"
                           y3="1.95873"
                           yFract="0.22159501"
                           z3="1.29089"
                           zFract="0.15600772"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92426"
                           xFract="0.67022327"
                           y3="8.77647"
                           yFract="0.99289944"
                           z3="2.62611"
                           zFract="0.31737284"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15018"
                           xFract="0.80891403"
                           y3="1.57029"
                           yFract="0.17765002"
                           z3="4.08733"
                           zFract="0.49396541"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02229"
                           xFract="0.6813136"
                           y3="8.81205"
                           yFract="0.99692468"
                           z3="5.46387"
                           zFract="0.66032417"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1849"
                           xFract="0.81284197"
                           y3="1.49861"
                           yFract="0.16954072"
                           z3="6.98026"
                           zFract="0.8435842"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62022"
                           xFract="0.63582662"
                           y3="3.23439"
                           yFract="0.36591295"
                           z3="7.99748"
                           zFract="0.96651812"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40312"
                           xFract="0.83752963"
                           y3="4.40147"
                           yFract="0.49794702"
                           z3="1.25183"
                           zFract="0.1512872"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98334"
                           xFract="0.67690711"
                           y3="3.27546"
                           yFract="0.37055928"
                           z3="2.76613"
                           zFract="0.33429465"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36171"
                           xFract="0.83284484"
                           y3="4.38241"
                           yFract="0.49579073"
                           z3="4.3954"
                           zFract="0.53119655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65504"
                           xFract="0.63976588"
                           y3="3.10462"
                           yFract="0.35123181"
                           z3="5.56732"
                           zFract="0.6728264"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5497"
                           xFract="0.85411252"
                           y3="4.2894"
                           yFract="0.48526832"
                           z3="6.86166"
                           zFract="0.82925106"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90355"
                           xFract="0.66788031"
                           y3="5.80623"
                           yFract="0.6568703"
                           z3="0.1356"
                           zFract="0.01638764"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39843"
                           xFract="0.83699905"
                           y3="7.13797"
                           yFract="0.80753269"
                           z3="1.40063"
                           zFract="0.16927011"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.03926"
                           xFract="0.68323345"
                           y3="5.65176"
                           yFract="0.63939481"
                           z3="2.75978"
                           zFract="0.33352723"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50655"
                           xFract="0.84923087"
                           y3="7.39058"
                           yFract="0.83611096"
                           z3="4.05139"
                           zFract="0.48962196"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9723"
                           xFract="0.67565813"
                           y3="5.95665"
                           yFract="0.67388762"
                           z3="5.74934"
                           zFract="0.69482403"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44519"
                           xFract="0.8422891"
                           y3="7.38873"
                           yFract="0.83590166"
                           z3="7.13529"
                           zFract="0.86232002"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8s20;s2s4s8s10s20s26;s27;s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s16s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.715">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77046"
                           xFract="0.99221952"
                           y3="0.13105"
                           yFract="0.01482595"
                           z3="0.0853"
                           zFract="0.01030875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4701"
                           xFract="0.16631533"
                           y3="1.34818"
                           yFract="0.15252227"
                           z3="1.41998"
                           zFract="0.17160861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56432"
                           xFract="0.96889849"
                           y3="0.29236"
                           yFract="0.03307527"
                           z3="2.64248"
                           zFract="0.3193512"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40794"
                           xFract="0.15928304"
                           y3="1.17272"
                           yFract="0.13267214"
                           z3="4.04966"
                           zFract="0.48941289"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69149"
                           xFract="0.98328548"
                           y3="8.72243"
                           yFract="0.98678579"
                           z3="5.58275"
                           zFract="0.67469116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3858"
                           xFract="0.1567783"
                           y3="1.26904"
                           yFract="0.14356901"
                           z3="6.71332"
                           zFract="0.81132375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12286"
                           xFract="0.0138994"
                           y3="3.03556"
                           yFract="0.34341892"
                           z3="8.06056"
                           zFract="0.97414152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75671"
                           xFract="0.19874008"
                           y3="4.22539"
                           yFract="0.47802674"
                           z3="1.17022"
                           zFract="0.1414244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79677"
                           xFract="0.99519602"
                           y3="2.92408"
                           yFract="0.33080696"
                           z3="2.97778"
                           zFract="0.35987315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.32653"
                           xFract="0.15007297"
                           y3="4.25542"
                           yFract="0.4814241"
                           z3="4.54328"
                           zFract="0.54906826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67057"
                           xFract="0.98091876"
                           y3="2.62053"
                           yFract="0.29646575"
                           z3="5.46637"
                           zFract="0.66062631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71621"
                           xFract="0.19415824"
                           y3="4.2388"
                           yFract="0.47954384"
                           z3="6.86915"
                           zFract="0.83015625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31849"
                           xFract="0.0360314"
                           y3="5.86659"
                           yFract="0.66369895"
                           z3="0.03962"
                           zFract="0.00478819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29729"
                           xFract="0.14676499"
                           y3="7.50001"
                           yFract="0.84849099"
                           z3="1.56115"
                           zFract="0.1886694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18128"
                           xFract="0.02050857"
                           y3="5.49046"
                           yFract="0.62114662"
                           z3="2.61774"
                           zFract="0.3163613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.14149"
                           xFract="0.12913903"
                           y3="7.65729"
                           yFract="0.86628439"
                           z3="3.91236"
                           zFract="0.47281979"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0883"
                           xFract="0.00998955"
                           y3="5.96886"
                           yFract="0.67526896"
                           z3="5.40366"
                           zFract="0.65304763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53872"
                           xFract="0.17407844"
                           y3="7.5479"
                           yFract="0.85390888"
                           z3="6.84336"
                           zFract="0.82703945"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14354"
                           xFract="0.35563491"
                           y3="0.1075"
                           yFract="0.01216169"
                           z3="0.01631"
                           zFract="0.00197111"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33464"
                           xFract="0.49038641"
                           y3="1.84395"
                           yFract="0.20860972"
                           z3="1.26525"
                           zFract="0.15290905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22794"
                           xFract="0.36518325"
                           y3="0.05862"
                           yFract="0.0066318"
                           z3="2.55601"
                           zFract="0.30890105"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62039"
                           xFract="0.52271388"
                           y3="1.24679"
                           yFract="0.14105182"
                           z3="4.08824"
                           zFract="0.49407539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09004"
                           xFract="0.34958235"
                           y3="8.60605"
                           yFract="0.97361949"
                           z3="5.27287"
                           zFract="0.63724128"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75691"
                           xFract="0.53815865"
                           y3="1.21904"
                           yFract="0.13791241"
                           z3="6.73555"
                           zFract="0.81401031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.87609"
                           xFract="0.32537776"
                           y3="2.64988"
                           yFract="0.29978617"
                           z3="7.83215"
                           zFract="0.94653752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25084"
                           xFract="0.48090595"
                           y3="4.50625"
                           yFract="0.50980099"
                           z3="1.45672"
                           zFract="0.17604874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83507"
                           xFract="0.32073709"
                           y3="2.93725"
                           yFract="0.33229691"
                           z3="2.92339"
                           zFract="0.35329997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38383"
                           xFract="0.49595137"
                           y3="4.59349"
                           yFract="0.51967063"
                           z3="4.15208"
                           zFract="0.50179064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27007"
                           xFract="0.3699495"
                           y3="2.70874"
                           yFract="0.30644512"
                           z3="5.47007"
                           zFract="0.66107346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07183"
                           xFract="0.4606542"
                           y3="4.89302"
                           yFract="0.55355705"
                           z3="6.70117"
                           zFract="0.80985539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82652"
                           xFract="0.31976981"
                           y3="6.29222"
                           yFract="0.71185132"
                           z3="0.26124"
                           zFract="0.03157159"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47868"
                           xFract="0.50668194"
                           y3="7.08656"
                           yFract="0.80171657"
                           z3="1.76839"
                           zFract="0.21371494"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60409"
                           xFract="0.29460586"
                           y3="5.85101"
                           yFract="0.66193635"
                           z3="2.9582"
                           zFract="0.35750685"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6383"
                           xFract="0.52474007"
                           y3="7.18734"
                           yFract="0.81311802"
                           z3="4.26183"
                           zFract="0.51505423"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73685"
                           xFract="0.30962526"
                           y3="6.14878"
                           yFract="0.69562366"
                           z3="5.43098"
                           zFract="0.65634932"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63774"
                           xFract="0.52467672"
                           y3="7.42314"
                           yFract="0.83979454"
                           z3="7.04617"
                           zFract="0.85154961"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.67851"
                           xFract="0.64242109"
                           y3="8.83019"
                           yFract="0.99897689"
                           z3="0.2969"
                           zFract="0.03588121"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30074"
                           xFract="0.82594718"
                           y3="1.96204"
                           yFract="0.22196947"
                           z3="1.30173"
                           zFract="0.15731776"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92449"
                           xFract="0.67024929"
                           y3="8.76843"
                           yFract="0.99198986"
                           z3="2.62274"
                           zFract="0.31696556"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13405"
                           xFract="0.80708921"
                           y3="1.56283"
                           yFract="0.17680605"
                           z3="4.08771"
                           zFract="0.49401134"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02024"
                           xFract="0.68108168"
                           y3="8.81041"
                           yFract="0.99673914"
                           z3="5.46504"
                           zFract="0.66046557"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17511"
                           xFract="0.81173441"
                           y3="1.51101"
                           yFract="0.17094356"
                           z3="6.98527"
                           zFract="0.84418968"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.60928"
                           xFract="0.63458896"
                           y3="3.23952"
                           yFract="0.36649332"
                           z3="8.00149"
                           zFract="0.96700274"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4044"
                           xFract="0.83767444"
                           y3="4.40023"
                           yFract="0.49780674"
                           z3="1.25794"
                           zFract="0.15202561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97758"
                           xFract="0.67625547"
                           y3="3.2728"
                           yFract="0.37025835"
                           z3="2.76096"
                           zFract="0.33366984"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36212"
                           xFract="0.83289122"
                           y3="4.39052"
                           yFract="0.49670823"
                           z3="4.39623"
                           zFract="0.53129685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6515"
                           xFract="0.63936539"
                           y3="3.10248"
                           yFract="0.35098971"
                           z3="5.57144"
                           zFract="0.67332431"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54899"
                           xFract="0.8540322"
                           y3="4.28125"
                           yFract="0.4843463"
                           z3="6.84224"
                           zFract="0.8269041"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89851"
                           xFract="0.66731012"
                           y3="5.79107"
                           yFract="0.65515522"
                           z3="0.11885"
                           zFract="0.01436336"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38962"
                           xFract="0.83600235"
                           y3="7.12713"
                           yFract="0.80630634"
                           z3="1.41601"
                           zFract="0.17112882"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05018"
                           xFract="0.68446885"
                           y3="5.64595"
                           yFract="0.63873751"
                           z3="2.7649"
                           zFract="0.334146"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5041"
                           xFract="0.8489537"
                           y3="7.41773"
                           yFract="0.83918249"
                           z3="4.07255"
                           zFract="0.49217921"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97515"
                           xFract="0.67598056"
                           y3="5.94372"
                           yFract="0.67242482"
                           z3="5.75263"
                           zFract="0.69522164"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44568"
                           xFract="0.84234453"
                           y3="7.39529"
                           yFract="0.83664381"
                           z3="7.13044"
                           zFract="0.86173388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8s20;s2s4s8s10s20s26;s27;s6s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s16s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.716">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7576"
                           xFract="0.99076464"
                           y3="0.1238"
                           yFract="0.01400574"
                           z3="0.0838"
                           zFract="0.01012747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47072"
                           xFract="0.16638547"
                           y3="1.3616"
                           yFract="0.15404051"
                           z3="1.41514"
                           zFract="0.17102368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55749"
                           xFract="0.9681258"
                           y3="0.2910"
                           yFract="0.03292141"
                           z3="2.63035"
                           zFract="0.31788525"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39502"
                           xFract="0.15782138"
                           y3="1.17335"
                           yFract="0.13274341"
                           z3="4.0438"
                           zFract="0.48870469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68538"
                           xFract="0.98259425"
                           y3="8.71585"
                           yFract="0.98604138"
                           z3="5.58024"
                           zFract="0.67438782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4019"
                           xFract="0.15859972"
                           y3="1.27467"
                           yFract="0.14420594"
                           z3="6.7141"
                           zFract="0.81141801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12888"
                           xFract="0.01458045"
                           y3="3.03753"
                           yFract="0.34364179"
                           z3="8.06849"
                           zFract="0.97509988"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75959"
                           xFract="0.1990659"
                           y3="4.21742"
                           yFract="0.47712508"
                           z3="1.18206"
                           zFract="0.1428553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80866"
                           xFract="0.99654116"
                           y3="2.92686"
                           yFract="0.33112147"
                           z3="2.9904"
                           zFract="0.36139832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33112"
                           xFract="0.15059224"
                           y3="4.25224"
                           yFract="0.48106434"
                           z3="4.55896"
                           zFract="0.55096324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66734"
                           xFract="0.98055335"
                           y3="2.62005"
                           yFract="0.29641145"
                           z3="5.46762"
                           zFract="0.66077737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70299"
                           xFract="0.19266263"
                           y3="4.2418"
                           yFract="0.47988324"
                           z3="6.85427"
                           zFract="0.82835796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30961"
                           xFract="0.03502679"
                           y3="5.86338"
                           yFract="0.6633358"
                           z3="0.03479"
                           zFract="0.00420447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30193"
                           xFract="0.14728992"
                           y3="7.49559"
                           yFract="0.84799095"
                           z3="1.55039"
                           zFract="0.18736903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18036"
                           xFract="0.02040448"
                           y3="5.48775"
                           yFract="0.62084003"
                           z3="2.61517"
                           zFract="0.31605071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.12801"
                           xFract="0.12761401"
                           y3="7.66263"
                           yFract="0.86688851"
                           z3="3.9205"
                           zFract="0.47380354"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09683"
                           xFract="0.01095457"
                           y3="5.96846"
                           yFract="0.67522371"
                           z3="5.41069"
                           zFract="0.65389722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5523"
                           xFract="0.17561477"
                           y3="7.54261"
                           yFract="0.85331041"
                           z3="6.8564"
                           zFract="0.82861537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1557"
                           xFract="0.35701059"
                           y3="0.1145"
                           yFract="0.01295361"
                           z3="0.00067"
                           zFract="0.00008097"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34086"
                           xFract="0.49109009"
                           y3="1.85768"
                           yFract="0.21016302"
                           z3="1.27756"
                           zFract="0.15439675"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21941"
                           xFract="0.36421823"
                           y3="0.06802"
                           yFract="0.00769524"
                           z3="2.5580"
                           zFract="0.30914155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62836"
                           xFract="0.52361554"
                           y3="1.25024"
                           yFract="0.14144213"
                           z3="4.08228"
                           zFract="0.49335511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09532"
                           xFract="0.35017968"
                           y3="8.58241"
                           yFract="0.97094505"
                           z3="5.25844"
                           zFract="0.63549738"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76761"
                           xFract="0.53936917"
                           y3="1.20968"
                           yFract="0.1368535"
                           z3="6.74781"
                           zFract="0.81549196"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.88878"
                           xFract="0.32681341"
                           y3="2.66234"
                           yFract="0.3011958"
                           z3="7.82138"
                           zFract="0.94523594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25224"
                           xFract="0.48106434"
                           y3="4.50829"
                           yFract="0.51003178"
                           z3="1.46479"
                           zFract="0.17702402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84732"
                           xFract="0.32212295"
                           y3="2.94904"
                           yFract="0.33363074"
                           z3="2.92214"
                           zFract="0.3531489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39082"
                           xFract="0.49674217"
                           y3="4.59797"
                           yFract="0.52017746"
                           z3="4.13307"
                           zFract="0.49949322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2740"
                           xFract="0.37039411"
                           y3="2.70735"
                           yFract="0.30628787"
                           z3="5.47753"
                           zFract="0.66197502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06912"
                           xFract="0.46034761"
                           y3="4.89648"
                           yFract="0.55394848"
                           z3="6.70126"
                           zFract="0.80986626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82131"
                           xFract="0.31918039"
                           y3="6.29366"
                           yFract="0.71201423"
                           z3="0.2560"
                           zFract="0.03093833"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46429"
                           xFract="0.50505397"
                           y3="7.08783"
                           yFract="0.80186025"
                           z3="1.76026"
                           zFract="0.21273241"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60837"
                           xFract="0.29509007"
                           y3="5.87301"
                           yFract="0.66442526"
                           z3="2.97409"
                           zFract="0.35942721"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64375"
                           xFract="0.52535664"
                           y3="7.18842"
                           yFract="0.8132402"
                           z3="4.26132"
                           zFract="0.5149926"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7530"
                           xFract="0.31145234"
                           y3="6.12428"
                           yFract="0.69285193"
                           z3="5.41791"
                           zFract="0.65476978"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62958"
                           xFract="0.52375356"
                           y3="7.41446"
                           yFract="0.83881255"
                           z3="7.04458"
                           zFract="0.85135746"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.68572"
                           xFract="0.64323677"
                           y3="8.83123"
                           yFract="0.99909455"
                           z3="0.29089"
                           zFract="0.03515488"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28285"
                           xFract="0.82392325"
                           y3="1.96387"
                           yFract="0.2221765"
                           z3="1.31178"
                           zFract="0.15853233"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92545"
                           xFract="0.6703579"
                           y3="8.76076"
                           yFract="0.99112214"
                           z3="2.62002"
                           zFract="0.31663684"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11746"
                           xFract="0.80521235"
                           y3="1.55521"
                           yFract="0.17594399"
                           z3="4.08802"
                           zFract="0.4940488"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01988"
                           xFract="0.68104095"
                           y3="8.80642"
                           yFract="0.99628774"
                           z3="5.46576"
                           zFract="0.66055259"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16566"
                           xFract="0.81066531"
                           y3="1.5233"
                           yFract="0.17233395"
                           z3="6.9908"
                           zFract="0.84485799"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.59844"
                           xFract="0.63336261"
                           y3="3.24484"
                           yFract="0.36709518"
                           z3="8.00607"
                           zFract="0.96755625"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40677"
                           xFract="0.83794257"
                           y3="4.3986"
                           yFract="0.49762233"
                           z3="1.26306"
                           zFract="0.15264438"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97039"
                           xFract="0.67544205"
                           y3="3.26871"
                           yFract="0.36979564"
                           z3="2.7563"
                           zFract="0.33310667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36302"
                           xFract="0.83299304"
                           y3="4.39898"
                           yFract="0.49766532"
                           z3="4.39651"
                           zFract="0.53133069"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6489"
                           xFract="0.63907125"
                           y3="3.10054"
                           yFract="0.35077023"
                           z3="5.5751"
                           zFract="0.67376664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54734"
                           xFract="0.85384553"
                           y3="4.2748"
                           yFract="0.48361659"
                           z3="6.82281"
                           zFract="0.82455593"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89289"
                           xFract="0.66667432"
                           y3="5.77596"
                           yFract="0.6534458"
                           z3="0.10108"
                           zFract="0.0122158"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38179"
                           xFract="0.83511653"
                           y3="7.11715"
                           yFract="0.80517728"
                           z3="1.43137"
                           zFract="0.17298512"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06142"
                           xFract="0.68574045"
                           y3="5.64125"
                           yFract="0.63820579"
                           z3="2.77084"
                           zFract="0.33486387"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50042"
                           xFract="0.84853738"
                           y3="7.4435"
                           yFract="0.8420979"
                           z3="4.0927"
                           zFract="0.49461439"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97937"
                           xFract="0.67645798"
                           y3="5.93031"
                           yFract="0.67090772"
                           z3="5.75542"
                           zFract="0.69555882"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44558"
                           xFract="0.84233322"
                           y3="7.40122"
                           yFract="0.83731468"
                           z3="7.1256"
                           zFract="0.86114895"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14;s10s16;s17;s2;s19;s2s4s19s20;s21;s16s18;s22;s6s12s24;s8s20;s2s4s8s10s20s26;s26s27;s6s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s5s39s41s50s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.717">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74443"
                           xFract="0.98927469"
                           y3="0.11659"
                           yFract="0.01319006"
                           z3="0.08223"
                           zFract="0.00993773"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47194"
                           xFract="0.16652349"
                           y3="1.3763"
                           yFract="0.15570355"
                           z3="1.41005"
                           zFract="0.17040854"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54966"
                           xFract="0.96723998"
                           y3="0.2892"
                           yFract="0.03271777"
                           z3="2.6176"
                           zFract="0.31634438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38325"
                           xFract="0.15648981"
                           y3="1.17536"
                           yFract="0.13297081"
                           z3="4.03868"
                           zFract="0.48808592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67887"
                           xFract="0.98185776"
                           y3="8.71088"
                           yFract="0.98547911"
                           z3="5.57837"
                           zFract="0.67416182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4184"
                           xFract="0.1604664"
                           y3="1.27993"
                           yFract="0.14480102"
                           z3="6.71475"
                           zFract="0.81149657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13519"
                           xFract="0.01529431"
                           y3="3.03766"
                           yFract="0.34365649"
                           z3="8.07775"
                           zFract="0.97621898"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76228"
                           xFract="0.19937023"
                           y3="4.2093"
                           yFract="0.47620645"
                           z3="1.19405"
                           zFract="0.14430433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82112"
                           xFract="0.99795078"
                           y3="2.92992"
                           yFract="0.33146765"
                           z3="3.00182"
                           zFract="0.36277845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33691"
                           xFract="0.15124728"
                           y3="4.2483"
                           yFract="0.4806186"
                           z3="4.5727"
                           zFract="0.55262375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66509"
                           xFract="0.9802988"
                           y3="2.61968"
                           yFract="0.29636959"
                           z3="5.46946"
                           zFract="0.66099974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68876"
                           xFract="0.19105276"
                           y3="4.24713"
                           yFract="0.48048623"
                           z3="6.83882"
                           zFract="0.82649078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30003"
                           xFract="0.03394299"
                           y3="5.85986"
                           yFract="0.66293757"
                           z3="0.02929"
                           zFract="0.00353978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30636"
                           xFract="0.1477911"
                           y3="7.49216"
                           yFract="0.84760291"
                           z3="1.53937"
                           zFract="0.18603723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17921"
                           xFract="0.02027438"
                           y3="5.48575"
                           yFract="0.62061377"
                           z3="2.61361"
                           zFract="0.31586218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.11583"
                           xFract="0.12623606"
                           y3="7.66655"
                           yFract="0.86733199"
                           z3="3.92882"
                           zFract="0.47480903"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10485"
                           xFract="0.01186189"
                           y3="5.96897"
                           yFract="0.6752814"
                           z3="5.41913"
                           zFract="0.65491722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56513"
                           xFract="0.17706626"
                           y3="7.53763"
                           yFract="0.85274702"
                           z3="6.87019"
                           zFract="0.83028193"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1670"
                           xFract="0.35828899"
                           y3="0.12093"
                           yFract="0.01368105"
                           z3="8.25975"
                           zFract="0.9982142"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34776"
                           xFract="0.4918707"
                           y3="1.87117"
                           yFract="0.21168917"
                           z3="1.29069"
                           zFract="0.15598354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21012"
                           xFract="0.36316724"
                           y3="0.07716"
                           yFract="0.00872926"
                           z3="2.56074"
                           zFract="0.30947269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63574"
                           xFract="0.52445045"
                           y3="1.25526"
                           yFract="0.14201005"
                           z3="4.07593"
                           zFract="0.49258769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09999"
                           xFract="0.35070801"
                           y3="8.56012"
                           yFract="0.96842334"
                           z3="5.24486"
                           zFract="0.6338562"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77575"
                           xFract="0.54029006"
                           y3="1.20144"
                           yFract="0.13592129"
                           z3="6.76119"
                           zFract="0.81710897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.90319"
                           xFract="0.32844364"
                           y3="2.67418"
                           yFract="0.30253528"
                           z3="7.8128"
                           zFract="0.94419902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25312"
                           xFract="0.48116389"
                           y3="4.51012"
                           yFract="0.51023881"
                           z3="1.47259"
                           zFract="0.17796667"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85969"
                           xFract="0.3235224"
                           y3="2.96048"
                           yFract="0.33492497"
                           z3="2.92143"
                           zFract="0.3530631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39709"
                           xFract="0.4974515"
                           y3="4.60238"
                           yFract="0.52067637"
                           z3="4.11447"
                           zFract="0.49724536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27651"
                           xFract="0.37067807"
                           y3="2.70616"
                           yFract="0.30615324"
                           z3="5.48418"
                           zFract="0.6627787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06745"
                           xFract="0.46015868"
                           y3="4.89823"
                           yFract="0.55414647"
                           z3="6.70319"
                           zFract="0.81009951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81666"
                           xFract="0.31865433"
                           y3="6.29405"
                           yFract="0.71205835"
                           z3="0.24973"
                           zFract="0.03018058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4501"
                           xFract="0.50344863"
                           y3="7.08887"
                           yFract="0.80197791"
                           z3="1.75122"
                           zFract="0.2116399"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61302"
                           xFract="0.29561613"
                           y3="5.8948"
                           yFract="0.6668904"
                           z3="2.98946"
                           zFract="0.36128471"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64942"
                           xFract="0.5259981"
                           y3="7.18934"
                           yFract="0.81334428"
                           z3="4.25946"
                           zFract="0.51476781"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76805"
                           xFract="0.31315498"
                           y3="6.10044"
                           yFract="0.69015486"
                           z3="5.40393"
                           zFract="0.65308026"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62028"
                           xFract="0.52270143"
                           y3="7.40546"
                           yFract="0.83779436"
                           z3="7.0423"
                           zFract="0.85108191"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.69438"
                           xFract="0.64421649"
                           y3="8.83233"
                           yFract="0.99921899"
                           z3="0.28507"
                           zFract="0.03445152"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26478"
                           xFract="0.82187896"
                           y3="1.9642"
                           yFract="0.22221384"
                           z3="1.32098"
                           zFract="0.15964418"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92705"
                           xFract="0.67053891"
                           y3="8.75345"
                           yFract="0.99029514"
                           z3="2.61793"
                           zFract="0.31638426"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1007"
                           xFract="0.80331626"
                           y3="1.54755"
                           yFract="0.1750774"
                           z3="4.08822"
                           zFract="0.49407297"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0211"
                           xFract="0.68117897"
                           y3="8.80016"
                           yFract="0.99557954"
                           z3="5.46615"
                           zFract="0.66059972"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15668"
                           xFract="0.80964939"
                           y3="1.53541"
                           yFract="0.17370398"
                           z3="6.99681"
                           zFract="0.84558432"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58777"
                           xFract="0.63215549"
                           y3="3.25034"
                           yFract="0.3677174"
                           z3="8.01114"
                           zFract="0.96816897"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41019"
                           xFract="0.83832948"
                           y3="4.3966"
                           yFract="0.49739607"
                           z3="1.26711"
                           zFract="0.15313383"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96183"
                           xFract="0.67447364"
                           y3="3.26331"
                           yFract="0.36918473"
                           z3="2.75228"
                           zFract="0.33262084"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36443"
                           xFract="0.83315256"
                           y3="4.40765"
                           yFract="0.49864618"
                           z3="4.39617"
                           zFract="0.5312896"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64722"
                           xFract="0.63888119"
                           y3="3.09883"
                           yFract="0.35057678"
                           z3="5.57826"
                           zFract="0.67414853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54483"
                           xFract="0.85356157"
                           y3="4.26996"
                           yFract="0.48306904"
                           z3="6.80368"
                           zFract="0.82224401"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88683"
                           xFract="0.66598874"
                           y3="5.7610"
                           yFract="0.65175334"
                           z3="0.08249"
                           zFract="0.00996915"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37496"
                           xFract="0.83434384"
                           y3="7.10802"
                           yFract="0.80414439"
                           z3="1.4465"
                           zFract="0.17481362"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07283"
                           xFract="0.68703129"
                           y3="5.6378"
                           yFract="0.63781548"
                           z3="2.7775"
                           zFract="0.33566875"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49545"
                           xFract="0.84797511"
                           y3="7.46758"
                           yFract="0.84482212"
                           z3="4.11159"
                           zFract="0.4968973"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98485"
                           xFract="0.67707794"
                           y3="5.91657"
                           yFract="0.66935329"
                           z3="5.75767"
                           zFract="0.69583074"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44482"
                           xFract="0.84224724"
                           y3="7.40641"
                           yFract="0.83790184"
                           z3="7.12081"
                           zFract="0.86057007"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;s3;;s9;s7s10;s8;s13;s8s10s13s14;s14;s10s16;s17;s6;;s2s4s20;s21;s16s18;s19s22;s6s12s19s24;s8s20;s2s4s8s10s20s26;s26s27;s6s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.718">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73109"
                           xFract="0.98776551"
                           y3="0.10956"
                           yFract="0.01239474"
                           z3="0.08061"
                           zFract="0.00974195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4737"
                           xFract="0.1667226"
                           y3="1.39216"
                           yFract="0.15749782"
                           z3="1.40466"
                           zFract="0.16975714"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54091"
                           xFract="0.96625007"
                           y3="0.28699"
                           yFract="0.03246775"
                           z3="2.60426"
                           zFract="0.3147322"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37271"
                           xFract="0.1552974"
                           y3="1.17869"
                           yFract="0.13334754"
                           z3="4.03434"
                           zFract="0.48756142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67224"
                           xFract="0.98110769"
                           y3="8.70779"
                           yFract="0.98512954"
                           z3="5.57748"
                           zFract="0.67405427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43512"
                           xFract="0.16235797"
                           y3="1.28469"
                           yFract="0.14533953"
                           z3="6.71523"
                           zFract="0.81155458"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14165"
                           xFract="0.01602515"
                           y3="3.0360"
                           yFract="0.3434687"
                           z3="8.08823"
                           zFract="0.97748552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76474"
                           xFract="0.19964853"
                           y3="4.20117"
                           yFract="0.47528669"
                           z3="1.20608"
                           zFract="0.14575819"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83396"
                           xFract="0.9994034"
                           y3="2.9332"
                           yFract="0.33183873"
                           z3="3.01195"
                           zFract="0.36400269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34384"
                           xFract="0.15203128"
                           y3="4.24358"
                           yFract="0.48008461"
                           z3="4.58419"
                           zFract="0.55401235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66378"
                           xFract="0.9801506"
                           y3="2.61928"
                           yFract="0.29632434"
                           z3="5.47183"
                           zFract="0.66128616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67367"
                           xFract="0.1893456"
                           y3="4.25461"
                           yFract="0.48133246"
                           z3="6.8232"
                           zFract="0.82460306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2898"
                           xFract="0.03278565"
                           y3="5.85601"
                           yFract="0.66250201"
                           z3="0.02317"
                           zFract="0.00280016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31052"
                           xFract="0.14826172"
                           y3="7.48978"
                           yFract="0.84733365"
                           z3="1.52825"
                           zFract="0.18469334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17793"
                           xFract="0.02012957"
                           y3="5.48447"
                           yFract="0.62046896"
                           z3="2.61308"
                           zFract="0.31579812"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.10502"
                           xFract="0.1250131"
                           y3="7.66901"
                           yFract="0.8676103"
                           z3="3.93709"
                           zFract="0.47580848"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1123"
                           xFract="0.01270472"
                           y3="5.97042"
                           yFract="0.67544544"
                           z3="5.4289"
                           zFract="0.65609795"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57717"
                           xFract="0.17842837"
                           y3="7.53299"
                           yFract="0.85222208"
                           z3="6.88445"
                           zFract="0.83200529"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17739"
                           xFract="0.35946443"
                           y3="0.12683"
                           yFract="0.01434853"
                           z3="8.24472"
                           zFract="0.99639778"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35526"
                           xFract="0.49271919"
                           y3="1.88425"
                           yFract="0.21316894"
                           z3="1.30453"
                           zFract="0.15765615"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2001"
                           xFract="0.36203365"
                           y3="0.08598"
                           yFract="0.00972709"
                           z3="2.56416"
                           zFract="0.309886"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6424"
                           xFract="0.52520391"
                           y3="1.26176"
                           yFract="0.14274541"
                           z3="4.06926"
                           zFract="0.4917816"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10393"
                           xFract="0.35115375"
                           y3="8.53934"
                           yFract="0.96607245"
                           z3="5.23218"
                           zFract="0.63232378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78128"
                           xFract="0.54091568"
                           y3="1.19442"
                           yFract="0.1351271"
                           z3="6.77542"
                           zFract="0.81882871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.91922"
                           xFract="0.33025714"
                           y3="2.68552"
                           yFract="0.3038182"
                           z3="7.80649"
                           zFract="0.94343644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25346"
                           xFract="0.48120236"
                           y3="4.51183"
                           yFract="0.51043227"
                           z3="1.48007"
                           zFract="0.17887065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87209"
                           xFract="0.32492523"
                           y3="2.97147"
                           yFract="0.33616829"
                           z3="2.92138"
                           zFract="0.35305705"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40265"
                           xFract="0.49808052"
                           y3="4.60664"
                           yFract="0.52115831"
                           z3="4.09646"
                           zFract="0.4950688"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27767"
                           xFract="0.3708093"
                           y3="2.70515"
                           yFract="0.30603898"
                           z3="5.48988"
                           zFract="0.66346756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06685"
                           xFract="0.4600908"
                           y3="4.89814"
                           yFract="0.55413628"
                           z3="6.70701"
                           zFract="0.81056117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81262"
                           xFract="0.31819727"
                           y3="6.29326"
                           yFract="0.71196897"
                           z3="0.24247"
                           zFract="0.02930319"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4363"
                           xFract="0.50188741"
                           y3="7.08972"
                           yFract="0.80207407"
                           z3="1.74136"
                           zFract="0.21044829"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61794"
                           xFract="0.29617274"
                           y3="5.91633"
                           yFract="0.66932614"
                           z3="3.00411"
                           zFract="0.36305521"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65543"
                           xFract="0.52667802"
                           y3="7.18998"
                           yFract="0.81341668"
                           z3="4.25618"
                           zFract="0.51437142"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78178"
                           xFract="0.31470828"
                           y3="6.07757"
                           yFract="0.68756754"
                           z3="5.38919"
                           zFract="0.65129889"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60994"
                           xFract="0.52153165"
                           y3="7.3962"
                           yFract="0.83674676"
                           z3="7.03932"
                           zFract="0.85072177"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.70447"
                           xFract="0.64535799"
                           y3="8.8334"
                           yFract="0.99934004"
                           z3="0.27955"
                           zFract="0.03378441"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24668"
                           xFract="0.81983127"
                           y3="1.96304"
                           yFract="0.2220826"
                           z3="1.32925"
                           zFract="0.16064363"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92917"
                           xFract="0.67077875"
                           y3="8.74649"
                           yFract="0.98950774"
                           z3="2.6164"
                           zFract="0.31619936"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08406"
                           xFract="0.80143374"
                           y3="1.5400"
                           yFract="0.17422325"
                           z3="4.08831"
                           zFract="0.49408385"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02372"
                           xFract="0.68147538"
                           y3="8.79178"
                           yFract="0.99463149"
                           z3="5.46636"
                           zFract="0.6606251"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14829"
                           xFract="0.80870021"
                           y3="1.5473"
                           yFract="0.17504911"
                           z3="7.00329"
                           zFract="0.84636744"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57735"
                           xFract="0.63097666"
                           y3="3.25602"
                           yFract="0.36835999"
                           z3="8.01665"
                           zFract="0.96883487"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41459"
                           xFract="0.83882726"
                           y3="4.39422"
                           yFract="0.49712682"
                           z3="1.27004"
                           zFract="0.15348793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9520"
                           xFract="0.67336155"
                           y3="3.25671"
                           yFract="0.36843806"
                           z3="2.74902"
                           zFract="0.33222686"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36635"
                           xFract="0.83336977"
                           y3="4.4164"
                           yFract="0.49963608"
                           z3="4.39512"
                           zFract="0.53116271"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6464"
                           xFract="0.63878842"
                           y3="3.0974"
                           yFract="0.350415"
                           z3="5.58088"
                           zFract="0.67446516"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5416"
                           xFract="0.85319615"
                           y3="4.2666"
                           yFract="0.48268891"
                           z3="6.78516"
                           zFract="0.82000582"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88045"
                           xFract="0.66526696"
                           y3="5.74631"
                           yFract="0.65009144"
                           z3="0.0633"
                           zFract="0.00764998"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36914"
                           xFract="0.83368541"
                           y3="7.09974"
                           yFract="0.80320765"
                           z3="1.46119"
                           zFract="0.17658895"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08427"
                           xFract="0.68832552"
                           y3="5.63572"
                           yFract="0.63758017"
                           z3="2.78475"
                           zFract="0.33654493"/>
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                           id="a52"
                           x3="7.48913"
                           xFract="0.84726012"
                           y3="7.48966"
                           yFract="0.84732008"
                           z3="4.1290"
                           zFract="0.49900135"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99147"
                           xFract="0.67782687"
                           y3="5.90265"
                           yFract="0.66777849"
                           z3="5.75936"
                           zFract="0.69603498"/>
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                           id="a54"
                           x3="7.44332"
                           xFract="0.84207754"
                           y3="7.41073"
                           yFract="0.83839057"
                           z3="7.11613"
                           zFract="0.86000448"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s4;s6;;;;s9;s7s10;s8;s13;s8s10s13s14;s14;s10s16;s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s26;s26s27;s6s10s12s22s24s25s27s28;s12s28s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32;s10s12s17s18s23s28s30s33s34;s23s30;s32;s1s3s9;s32s34s37;s3s9s11s22;s5s34s36;s11s24;s24s30s42;s9s38;s20s26s28s38s40s44;s9s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.719">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71772"
                           xFract="0.98625294"
                           y3="0.10283"
                           yFract="0.01163336"
                           z3="0.07897"
                           zFract="0.00954375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47594"
                           xFract="0.16697602"
                           y3="1.40906"
                           yFract="0.15940975"
                           z3="1.39896"
                           zFract="0.16906828"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53138"
                           xFract="0.96517192"
                           y3="0.28441"
                           yFract="0.03217587"
                           z3="2.59041"
                           zFract="0.31305839"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36344"
                           xFract="0.15424867"
                           y3="1.18325"
                           yFract="0.13386342"
                           z3="4.03078"
                           zFract="0.48713119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6658"
                           xFract="0.98037912"
                           y3="8.70685"
                           yFract="0.98502319"
                           z3="5.57788"
                           zFract="0.67410261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4519"
                           xFract="0.16425632"
                           y3="1.28887"
                           yFract="0.14581242"
                           z3="6.71549"
                           zFract="0.811586"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14811"
                           xFract="0.01675598"
                           y3="3.03266"
                           yFract="0.34309083"
                           z3="8.09978"
                           zFract="0.97888137"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76695"
                           xFract="0.19989855"
                           y3="4.19314"
                           yFract="0.47437824"
                           z3="1.21803"
                           zFract="0.14720238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00778"
                           xFract="0.00088017"
                           y3="2.93667"
                           yFract="0.3322313"
                           z3="3.02072"
                           zFract="0.36506257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3518"
                           xFract="0.15293181"
                           y3="4.2381"
                           yFract="0.47946465"
                           z3="4.59312"
                           zFract="0.55509157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66336"
                           xFract="0.98010308"
                           y3="2.61874"
                           yFract="0.29626324"
                           z3="5.47468"
                           zFract="0.66163059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65789"
                           xFract="0.18756038"
                           y3="4.26401"
                           yFract="0.4823959"
                           z3="6.80788"
                           zFract="0.82275159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27896"
                           xFract="0.0315593"
                           y3="5.85181"
                           yFract="0.66202686"
                           z3="0.01651"
                           zFract="0.00199528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31435"
                           xFract="0.14869502"
                           y3="7.48849"
                           yFract="0.84718771"
                           z3="1.51715"
                           zFract="0.18335188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1766"
                           xFract="0.01997911"
                           y3="5.48395"
                           yFract="0.62041013"
                           z3="2.61363"
                           zFract="0.31586459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0956"
                           xFract="0.1239474"
                           y3="7.67001"
                           yFract="0.86772343"
                           z3="3.94513"
                           zFract="0.47678014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11916"
                           xFract="0.01348081"
                           y3="5.97281"
                           yFract="0.67571583"
                           z3="5.43994"
                           zFract="0.65743217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58837"
                           xFract="0.17969545"
                           y3="7.52872"
                           yFract="0.85173901"
                           z3="6.89895"
                           zFract="0.83375766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18678"
                           xFract="0.36052674"
                           y3="0.13223"
                           yFract="0.01495944"
                           z3="8.2303"
                           zFract="0.99465508"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36328"
                           xFract="0.49362651"
                           y3="1.89673"
                           yFract="0.21458082"
                           z3="1.31895"
                           zFract="0.15939885"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18943"
                           xFract="0.36082654"
                           y3="0.09446"
                           yFract="0.01068645"
                           z3="2.5682"
                           zFract="0.31037425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64824"
                           xFract="0.5258646"
                           y3="1.26966"
                           yFract="0.14363915"
                           z3="4.06235"
                           zFract="0.49094651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10706"
                           xFract="0.35150785"
                           y3="8.52023"
                           yFract="0.9639105"
                           z3="5.22043"
                           zFract="0.63090376"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78424"
                           xFract="0.54125055"
                           y3="1.1887"
                           yFract="0.13447999"
                           z3="6.79022"
                           zFract="0.82061733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.93671"
                           xFract="0.33223582"
                           y3="2.69651"
                           yFract="0.30506152"
                           z3="7.80248"
                           zFract="0.94295182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25326"
                           xFract="0.48117973"
                           y3="4.51353"
                           yFract="0.51062459"
                           z3="1.48718"
                           zFract="0.17972992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88445"
                           xFract="0.32632354"
                           y3="2.9819"
                           yFract="0.33734826"
                           z3="2.92211"
                           zFract="0.35314528"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40748"
                           xFract="0.49862695"
                           y3="4.61068"
                           yFract="0.52161536"
                           z3="4.07925"
                           zFract="0.49298892"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27754"
                           xFract="0.37079459"
                           y3="2.70431"
                           yFract="0.30594395"
                           z3="5.49453"
                           zFract="0.66402952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06732"
                           xFract="0.46014397"
                           y3="4.89614"
                           yFract="0.55391002"
                           z3="6.71275"
                           zFract="0.81125486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80922"
                           xFract="0.31781262"
                           y3="6.29112"
                           yFract="0.71172687"
                           z3="0.23429"
                           zFract="0.02831461"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42305"
                           xFract="0.50038841"
                           y3="7.09039"
                           yFract="0.80214987"
                           z3="1.73078"
                           zFract="0.20916967"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62302"
                           xFract="0.29674745"
                           y3="5.93751"
                           yFract="0.67172227"
                           z3="3.01786"
                           zFract="0.36471693"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66191"
                           xFract="0.52741112"
                           y3="7.19022"
                           yFract="0.81344384"
                           z3="4.25147"
                           zFract="0.5138022"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79406"
                           xFract="0.31609754"
                           y3="6.05592"
                           yFract="0.68511823"
                           z3="5.37386"
                           zFract="0.64944621"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5987"
                           xFract="0.52026004"
                           y3="7.38672"
                           yFract="0.83567427"
                           z3="7.03566"
                           zFract="0.85027945"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.71595"
                           xFract="0.64665675"
                           y3="8.83431"
                           yFract="0.99944299"
                           z3="0.27443"
                           zFract="0.03316564"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22869"
                           xFract="0.81779602"
                           y3="1.96038"
                           yFract="0.22178167"
                           z3="1.33652"
                           zFract="0.16152223"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93172"
                           xFract="0.67106724"
                           y3="8.73987"
                           yFract="0.98875881"
                           z3="2.61539"
                           zFract="0.31607729"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06782"
                           xFract="0.79959648"
                           y3="1.53269"
                           yFract="0.17339626"
                           z3="4.08824"
                           zFract="0.49407539"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02748"
                           xFract="0.68190076"
                           y3="8.78148"
                           yFract="0.99346623"
                           z3="5.46656"
                           zFract="0.66064927"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14059"
                           xFract="0.8078291"
                           y3="1.55895"
                           yFract="0.1763671"
                           z3="7.01022"
                           zFract="0.84720495"/>
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                           id="a43"
                           x3="5.56726"
                           xFract="0.62983515"
                           y3="3.26184"
                           yFract="0.36901842"
                           z3="8.02251"
                           zFract="0.96954307"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41987"
                           xFract="0.83942459"
                           y3="4.39145"
                           yFract="0.49681344"
                           z3="1.27184"
                           zFract="0.15370547"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94099"
                           xFract="0.67211597"
                           y3="3.24908"
                           yFract="0.36757486"
                           z3="2.74661"
                           zFract="0.3319356"/>
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                           id="a46"
                           x3="7.36884"
                           xFract="0.83365147"
                           y3="4.42508"
                           yFract="0.50061807"
                           z3="4.39328"
                           zFract="0.53094034"/>
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                           id="a47"
                           x3="5.64641"
                           xFract="0.63878955"
                           y3="3.09626"
                           yFract="0.35028603"
                           z3="5.58292"
                           zFract="0.6747117"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53778"
                           xFract="0.85276399"
                           y3="4.2646"
                           yFract="0.48246265"
                           z3="6.76755"
                           zFract="0.8178776"/>
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                           id="a49"
                           x3="5.8739"
                           xFract="0.66452595"
                           y3="5.73199"
                           yFract="0.64847139"
                           z3="0.04372"
                           zFract="0.00528369"/>
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                           id="a50"
                           x3="7.36433"
                           xFract="0.83314124"
                           y3="7.0923"
                           yFract="0.80236595"
                           z3="1.47525"
                           zFract="0.17828814"/>
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                           id="a51"
                           x3="6.09562"
                           xFract="0.68960957"
                           y3="5.63506"
                           yFract="0.6375055"
                           z3="2.7925"
                           zFract="0.33748154"/>
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                           id="a52"
                           x3="7.48147"
                           xFract="0.84639352"
                           y3="7.50945"
                           yFract="0.84955896"
                           z3="4.14466"
                           zFract="0.50089391"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99909"
                           xFract="0.67868894"
                           y3="5.88871"
                           yFract="0.66620143"
                           z3="5.76045"
                           zFract="0.69616671"/>
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                           id="a54"
                           x3="7.4410"
                           xFract="0.84181507"
                           y3="7.41409"
                           yFract="0.83877069"
                           z3="7.11161"
                           zFract="0.85945822"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.720">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70445"
                           xFract="0.98475168"
                           y3="0.09654"
                           yFract="0.01092176"
                           z3="0.07735"
                           zFract="0.00934797"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47861"
                           xFract="0.16727808"
                           y3="1.42684"
                           yFract="0.16142124"
                           z3="1.39293"
                           zFract="0.16833954"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52122"
                           xFract="0.9640225"
                           y3="0.28151"
                           yFract="0.03184778"
                           z3="2.57613"
                           zFract="0.31133261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35547"
                           xFract="0.15334701"
                           y3="1.18893"
                           yFract="0.13450601"
                           z3="4.02803"
                           zFract="0.48679884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65979"
                           xFract="0.9796992"
                           y3="8.70827"
                           yFract="0.98518384"
                           z3="5.57982"
                           zFract="0.67433706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46858"
                           xFract="0.16614337"
                           y3="1.29241"
                           yFract="0.1462129"
                           z3="6.71552"
                           zFract="0.81158962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15446"
                           xFract="0.01747437"
                           y3="3.02776"
                           yFract="0.34253649"
                           z3="8.11223"
                           zFract="0.98038599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76888"
                           xFract="0.2001169"
                           y3="4.18535"
                           yFract="0.47349694"
                           z3="1.22983"
                           zFract="0.14862844"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02087"
                           xFract="0.00236106"
                           y3="2.94029"
                           yFract="0.33264083"
                           z3="3.02805"
                           zFract="0.36594842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36069"
                           xFract="0.15393756"
                           y3="4.23189"
                           yFract="0.4787621"
                           z3="4.59921"
                           zFract="0.55582756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66377"
                           xFract="0.98014947"
                           y3="2.61796"
                           yFract="0.296175"
                           z3="5.47794"
                           zFract="0.66202457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64158"
                           xFract="0.1857152"
                           y3="4.2751"
                           yFract="0.48365053"
                           z3="6.79332"
                           zFract="0.82099197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26757"
                           xFract="0.03027072"
                           y3="5.84728"
                           yFract="0.66151437"
                           z3="0.00937"
                           zFract="0.00113239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31778"
                           xFract="0.14908306"
                           y3="7.48832"
                           yFract="0.84716848"
                           z3="1.50621"
                           zFract="0.18202975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17533"
                           xFract="0.01983543"
                           y3="5.48421"
                           yFract="0.62043954"
                           z3="2.61524"
                           zFract="0.31605917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.08756"
                           xFract="0.12303782"
                           y3="7.66962"
                           yFract="0.86767931"
                           z3="3.95276"
                           zFract="0.47770225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1254"
                           xFract="0.01418675"
                           y3="5.97612"
                           yFract="0.6760903"
                           z3="5.45215"
                           zFract="0.65890778"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5987"
                           xFract="0.1808641"
                           y3="7.52488"
                           yFract="0.85130458"
                           z3="6.91343"
                           zFract="0.83550761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19513"
                           xFract="0.36147139"
                           y3="0.13715"
                           yFract="0.01551605"
                           z3="8.21672"
                           zFract="0.9930139"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37172"
                           xFract="0.49458135"
                           y3="1.9084"
                           yFract="0.21590107"
                           z3="1.33383"
                           zFract="0.16119714"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17817"
                           xFract="0.35955267"
                           y3="0.10256"
                           yFract="0.01160282"
                           z3="2.57278"
                           zFract="0.31092775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65317"
                           xFract="0.52642234"
                           y3="1.27883"
                           yFract="0.14467657"
                           z3="4.0553"
                           zFract="0.4900945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10929"
                           xFract="0.35176014"
                           y3="8.50291"
                           yFract="0.96195106"
                           z3="5.20966"
                           zFract="0.62960218"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78473"
                           xFract="0.54130599"
                           y3="1.18431"
                           yFract="0.13398334"
                           z3="6.80524"
                           zFract="0.82243254"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95549"
                           xFract="0.33436044"
                           y3="2.70732"
                           yFract="0.30628448"
                           z3="7.80079"
                           zFract="0.94274758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25254"
                           xFract="0.48109828"
                           y3="4.51534"
                           yFract="0.51082936"
                           z3="1.49384"
                           zFract="0.1805348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89668"
                           xFract="0.32770715"
                           y3="2.99167"
                           yFract="0.33845355"
                           z3="2.92372"
                           zFract="0.35333985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41161"
                           xFract="0.49909418"
                           y3="4.61443"
                           yFract="0.52203961"
                           z3="4.06299"
                           zFract="0.49102386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2762"
                           xFract="0.370643"
                           y3="2.70363"
                           yFract="0.30586702"
                           z3="5.49802"
                           zFract="0.6644513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.06881"
                           xFract="0.46031254"
                           y3="4.8922"
                           yFract="0.55346428"
                           z3="6.72039"
                           zFract="0.81217818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80647"
                           xFract="0.31750151"
                           y3="6.28748"
                           yFract="0.71131507"
                           z3="0.22529"
                           zFract="0.02722693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41048"
                           xFract="0.49896634"
                           y3="7.09094"
                           yFract="0.80221209"
                           z3="1.71955"
                           zFract="0.20781249"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62817"
                           xFract="0.29733008"
                           y3="5.95831"
                           yFract="0.67407542"
                           z3="3.03049"
                           zFract="0.36624331"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66895"
                           xFract="0.52820756"
                           y3="7.18997"
                           yFract="0.81341555"
                           z3="4.2453"
                           zFract="0.51305654"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80483"
                           xFract="0.31731598"
                           y3="6.03568"
                           yFract="0.68282844"
                           z3="5.35816"
                           zFract="0.64754882"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58667"
                           xFract="0.51889907"
                           y3="7.37708"
                           yFract="0.83458368"
                           z3="7.03134"
                           zFract="0.84975737"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72877"
                           xFract="0.6481071"
                           y3="8.83494"
                           yFract="0.99951427"
                           z3="0.26977"
                           zFract="0.03260247"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21095"
                           xFract="0.81578906"
                           y3="1.95626"
                           yFract="0.22131557"
                           z3="1.34277"
                           zFract="0.16227756"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93455"
                           xFract="0.6713874"
                           y3="8.73357"
                           yFract="0.98804608"
                           z3="2.61483"
                           zFract="0.31600962"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05226"
                           xFract="0.79783615"
                           y3="1.52573"
                           yFract="0.17260886"
                           z3="4.08803"
                           zFract="0.49405001"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03209"
                           xFract="0.68242229"
                           y3="8.76957"
                           yFract="0.99211883"
                           z3="5.4670"
                           zFract="0.66070244"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13364"
                           xFract="0.80704283"
                           y3="1.57034"
                           yFract="0.17765568"
                           z3="7.01755"
                           zFract="0.84809081"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55757"
                           xFract="0.62873891"
                           y3="3.26778"
                           yFract="0.36969043"
                           z3="8.02866"
                           zFract="0.97028632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42591"
                           xFract="0.84010791"
                           y3="4.38828"
                           yFract="0.49645481"
                           z3="1.27252"
                           zFract="0.15378765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92895"
                           xFract="0.67075386"
                           y3="3.24061"
                           yFract="0.36661663"
                           z3="2.74515"
                           zFract="0.33175916"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37194"
                           xFract="0.83400218"
                           y3="4.43355"
                           yFract="0.5015763"
                           z3="4.39056"
                           zFract="0.53061162"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64718"
                           xFract="0.63887666"
                           y3="3.09541"
                           yFract="0.35018987"
                           z3="5.58435"
                           zFract="0.67488452"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53353"
                           xFract="0.85228318"
                           y3="4.2638"
                           yFract="0.48237214"
                           z3="6.75117"
                           zFract="0.81589803"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86731"
                           xFract="0.66378041"
                           y3="5.71815"
                           yFract="0.64690564"
                           z3="0.02397"
                           zFract="0.00289684"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36054"
                           xFract="0.83271247"
                           y3="7.08567"
                           yFract="0.80161589"
                           z3="1.48851"
                           zFract="0.17989065"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10677"
                           xFract="0.69087099"
                           y3="5.63582"
                           yFract="0.63759148"
                           z3="2.80063"
                           zFract="0.33846407"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47253"
                           xFract="0.84538212"
                           y3="7.52664"
                           yFract="0.8515037"
                           z3="4.15836"
                           zFract="0.50254959"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00752"
                           xFract="0.67964264"
                           y3="5.87493"
                           yFract="0.66464247"
                           z3="5.7609"
                           zFract="0.69622109"/>
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                           id="a54"
                           x3="7.43783"
                           xFract="0.84145645"
                           y3="7.41636"
                           yFract="0.8390275"
                           z3="7.10728"
                           zFract="0.85893493"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a45" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.721">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.69138"
                           xFract="0.98327304"
                           y3="0.09077"
                           yFract="0.01026899"
                           z3="0.07577"
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                     <atom elementType="Cu"
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                           xFract="0.16762426"
                           y3="1.44539"
                           yFract="0.16351983"
                           z3="1.38658"
                           zFract="0.16757212"/>
                     <atom elementType="Cu"
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                           x3="8.51059"
                           xFract="0.96281991"
                           y3="0.2783"
                           yFract="0.03148463"
                           z3="2.56153"
                           zFract="0.30956816"/>
                     <atom elementType="Cu"
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                           xFract="0.15259355"
                           y3="1.19559"
                           yFract="0.13525947"
                           z3="4.02607"
                           zFract="0.48656197"/>
                     <atom elementType="Cu"
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                           x3="8.65445"
                           xFract="0.97909508"
                           y3="8.71219"
                           yFract="0.98562732"
                           z3="5.58347"
                           zFract="0.67477817"/>
                     <atom elementType="Cu"
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                           x3="1.48507"
                           xFract="0.16800891"
                           y3="1.29528"
                           yFract="0.14653759"
                           z3="6.71532"
                           zFract="0.81156545"/>
                     <atom elementType="Cu"
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                           x3="0.16059"
                           xFract="0.01816786"
                           y3="3.0214"
                           yFract="0.34181697"
                           z3="8.12541"
                           zFract="0.98197883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77048"
                           xFract="0.20029791"
                           y3="4.17791"
                           yFract="0.47265524"
                           z3="1.24139"
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                     <atom elementType="Cu"
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                           x3="0.03384"
                           xFract="0.00382839"
                           y3="2.94402"
                           yFract="0.33306282"
                           z3="3.0339"
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                     <atom elementType="Cu"
                           id="a10"
                           x3="1.3704"
                           xFract="0.15503607"
                           y3="4.2250"
                           yFract="0.47798262"
                           z3="4.6022"
                           zFract="0.55618891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66497"
                           xFract="0.98028522"
                           y3="2.61686"
                           yFract="0.29605056"
                           z3="5.48159"
                           zFract="0.66246569"/>
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                           xFract="0.18382929"
                           y3="4.28763"
                           yFract="0.48506808"
                           z3="6.77996"
                           zFract="0.81937738"/>
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                           xFract="0.02892559"
                           y3="5.84243"
                           yFract="0.66096568"
                           z3="0.00182"
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                           xFract="0.14942133"
                           y3="7.48926"
                           yFract="0.84727482"
                           z3="1.4955"
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                           xFract="0.0197042"
                           y3="5.48527"
                           yFract="0.62055946"
                           z3="2.61794"
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                           yFract="0.86748472"
                           z3="3.95985"
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                           y3="5.98033"
                           yFract="0.67656658"
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                           xFract="0.18192415"
                           y3="7.52153"
                           yFract="0.85092559"
                           z3="6.9277"
                           zFract="0.83723218"/>
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                           xFract="0.36229046"
                           y3="0.14162"
                           yFract="0.01602175"
                           z3="8.20416"
                           zFract="0.99149599"/>
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                           xFract="0.49557578"
                           y3="1.91909"
                           yFract="0.21711045"
                           z3="1.34905"
                           zFract="0.16303652"/>
                     <atom elementType="Cu"
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                           x3="3.16639"
                           xFract="0.35821997"
                           y3="0.11026"
                           yFract="0.01247393"
                           z3="2.57784"
                           zFract="0.31153927"/>
                     <atom elementType="Cu"
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                           x3="4.65711"
                           xFract="0.52686808"
                           y3="1.28915"
                           yFract="0.14584409"
                           z3="4.0482"
                           zFract="0.48923644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11057"
                           xFract="0.35190495"
                           y3="8.48746"
                           yFract="0.96020317"
                           z3="5.19989"
                           zFract="0.62842144"/>
                     <atom elementType="Cu"
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                           xFract="0.54110009"
                           y3="1.18128"
                           yFract="0.13364055"
                           z3="6.82016"
                           zFract="0.82423567"/>
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                           y3="2.71812"
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                           z3="7.80136"
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                           y3="4.51736"
                           yFract="0.51105789"
                           z3="1.50001"
                           zFract="0.18128046"/>
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                           xFract="0.32906813"
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                           z3="2.92629"
                           zFract="0.35365044"/>
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                           y3="4.61787"
                           yFract="0.52242878"
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                           y3="2.70309"
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                           z3="5.50029"
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                           xFract="0.46058632"
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                           yFract="0.55279906"
                           z3="6.72982"
                           zFract="0.81331782"/>
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                           y3="6.28221"
                           yFract="0.71071886"
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                           yFract="0.80226866"
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4;s9;;s7s10;s8;s13;s8s9s10s13s14;s14;s10s12s16;s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s26;s26s27;s6s10s12s22s24s25s27s28;s12s25s29;s8s13s14s26;s26s31;s8s10s14s15s16s26s28s32;s23s28s32s33;s10s12s17s18s23s28s30s33s34;s23s30;s32;s3;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s5s39s41;s28s30s34s36s46s48;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.722">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67862"
                           xFract="0.98182948"
                           y3="0.08563"
                           yFract="0.00968749"
                           z3="0.07424"
                           zFract="0.00897211"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48508"
                           xFract="0.16801004"
                           y3="1.46454"
                           yFract="0.16568631"
                           z3="1.37995"
                           zFract="0.16677087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49966"
                           xFract="0.96158338"
                           y3="0.27485"
                           yFract="0.03109433"
                           z3="2.54671"
                           zFract="0.30777712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34342"
                           xFract="0.15198377"
                           y3="1.20308"
                           yFract="0.13610682"
                           z3="4.02489"
                           zFract="0.48641936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64996"
                           xFract="0.97858711"
                           y3="8.71872"
                           yFract="0.98636607"
                           z3="5.58894"
                           zFract="0.67543924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50132"
                           xFract="0.16984731"
                           y3="1.29747"
                           yFract="0.14678535"
                           z3="6.7149"
                           zFract="0.8115147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16642"
                           xFract="0.01882742"
                           y3="3.01372"
                           yFract="0.34094811"
                           z3="8.13915"
                           zFract="0.98363934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77173"
                           xFract="0.20043933"
                           y3="4.17094"
                           yFract="0.47186671"
                           z3="1.25262"
                           zFract="0.15138268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04654"
                           xFract="0.00526516"
                           y3="2.94784"
                           yFract="0.33349498"
                           z3="3.0382"
                           zFract="0.36717508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.38079"
                           xFract="0.15621151"
                           y3="4.21747"
                           yFract="0.47713074"
                           z3="4.6019"
                           zFract="0.55615266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66691"
                           xFract="0.9805047"
                           y3="2.61539"
                           yFract="0.29588425"
                           z3="5.48555"
                           zFract="0.66294426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60804"
                           xFract="0.18192075"
                           y3="4.30135"
                           yFract="0.48662025"
                           z3="6.76823"
                           zFract="0.81795978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24332"
                           xFract="0.02752727"
                           y3="5.83727"
                           yFract="0.66038192"
                           z3="8.26846"
                           zFract="0.99926682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32332"
                           xFract="0.14970981"
                           y3="7.4913"
                           yFract="0.84750561"
                           z3="1.4851"
                           zFract="0.17947854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1732"
                           xFract="0.01959446"
                           y3="5.48715"
                           yFract="0.62077215"
                           z3="2.6217"
                           zFract="0.31683988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.07544"
                           xFract="0.12166666"
                           y3="7.66496"
                           yFract="0.86715211"
                           z3="3.96629"
                           zFract="0.47933739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13604"
                           xFract="0.01539047"
                           y3="5.98538"
                           yFract="0.6771379"
                           z3="5.47977"
                           zFract="0.66224573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61644"
                           xFract="0.18287106"
                           y3="7.51873"
                           yFract="0.85060882"
                           z3="6.94154"
                           zFract="0.83890478"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20844"
                           xFract="0.36297717"
                           y3="0.14563"
                           yFract="0.01647541"
                           z3="8.19285"
                           zFract="0.99012914"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.38955"
                           xFract="0.49659849"
                           y3="1.9286"
                           yFract="0.21818634"
                           z3="1.3645"
                           zFract="0.16490369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15414"
                           xFract="0.35683411"
                           y3="0.11752"
                           yFract="0.01329527"
                           z3="2.58331"
                           zFract="0.31220033"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65998"
                           xFract="0.52719277"
                           y3="1.30046"
                           yFract="0.14712362"
                           z3="4.04112"
                           zFract="0.4883808"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11086"
                           xFract="0.35193776"
                           y3="8.47395"
                           yFract="0.95867475"
                           z3="5.19112"
                           zFract="0.62736156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77897"
                           xFract="0.54065435"
                           y3="1.1796"
                           yFract="0.13345049"
                           z3="6.83466"
                           zFract="0.82598803"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99606"
                           xFract="0.3389502"
                           y3="2.72903"
                           yFract="0.30874057"
                           z3="7.80412"
                           zFract="0.94315002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24958"
                           xFract="0.48076341"
                           y3="4.51969"
                           yFract="0.51132149"
                           z3="1.50563"
                           zFract="0.18195965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92046"
                           xFract="0.33039743"
                           y3="3.00883"
                           yFract="0.3403949"
                           z3="2.92989"
                           zFract="0.35408551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41782"
                           xFract="0.49979673"
                           y3="4.62094"
                           yFract="0.5227761"
                           z3="4.03396"
                           zFract="0.4875155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27021"
                           xFract="0.36996534"
                           y3="2.70268"
                           yFract="0.30575954"
                           z3="5.50131"
                           zFract="0.6648489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07446"
                           xFract="0.46095173"
                           y3="4.87857"
                           yFract="0.55192229"
                           z3="6.74093"
                           zFract="0.81466049"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80296"
                           xFract="0.31710442"
                           y3="6.27518"
                           yFract="0.70992355"
                           z3="0.20521"
                           zFract="0.02480021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38785"
                           xFract="0.49640616"
                           y3="7.09197"
                           yFract="0.80232862"
                           z3="1.69541"
                           zFract="0.2048951"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63827"
                           xFract="0.29847271"
                           y3="5.9986"
                           yFract="0.6786335"
                           z3="3.05153"
                           zFract="0.36878605"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.68496"
                           xFract="0.53001881"
                           y3="7.18772"
                           yFract="0.81316101"
                           z3="4.22864"
                           zFract="0.51104313"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82187"
                           xFract="0.31924374"
                           y3="5.99996"
                           yFract="0.67878736"
                           z3="5.3268"
                           zFract="0.64375888"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56072"
                           xFract="0.51596329"
                           y3="7.35756"
                           yFract="0.83237534"
                           z3="7.02076"
                           zFract="0.84847874"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75819"
                           xFract="0.65143544"
                           y3="8.83493"
                           yFract="0.99951314"
                           z3="0.26208"
                           zFract="0.03167311"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17663"
                           xFract="0.81190637"
                           y3="1.94377"
                           yFract="0.21990255"
                           z3="1.35198"
                           zFract="0.16339061"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94058"
                           xFract="0.67206959"
                           y3="8.72194"
                           yFract="0.98673035"
                           z3="2.61483"
                           zFract="0.31600962"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02422"
                           xFract="0.79466393"
                           y3="1.5133"
                           yFract="0.17120263"
                           z3="4.08719"
                           zFract="0.4939485"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04242"
                           xFract="0.68359095"
                           y3="8.74218"
                           yFract="0.98902015"
                           z3="5.4696"
                           zFract="0.66101666"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12213"
                           xFract="0.80574068"
                           y3="1.59228"
                           yFract="0.18013779"
                           z3="7.03327"
                           zFract="0.84999061"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53972"
                           xFract="0.6267195"
                           y3="3.27975"
                           yFract="0.37104462"
                           z3="8.04155"
                           zFract="0.97184411"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43978"
                           xFract="0.84167705"
                           y3="4.38074"
                           yFract="0.4956018"
                           z3="1.27069"
                           zFract="0.15356649"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90237"
                           xFract="0.66774681"
                           y3="3.22198"
                           yFract="0.36450898"
                           z3="2.74534"
                           zFract="0.33178212"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38025"
                           xFract="0.83494231"
                           y3="4.44926"
                           yFract="0.5033536"
                           z3="4.38226"
                           zFract="0.52960854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65073"
                           xFract="0.63927828"
                           y3="3.09459"
                           yFract="0.3500971"
                           z3="5.58535"
                           zFract="0.67500538"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52438"
                           xFract="0.85124802"
                           y3="4.2652"
                           yFract="0.48253053"
                           z3="6.72316"
                           zFract="0.81251294"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85458"
                           xFract="0.66234024"
                           y3="5.69228"
                           yFract="0.64397892"
                           z3="8.25932"
                           zFract="0.99816223"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35611"
                           xFract="0.8322113"
                           y3="7.0748"
                           yFract="0.80038614"
                           z3="1.51191"
                           zFract="0.18271861"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.12809"
                           xFract="0.69328296"
                           y3="5.64146"
                           yFract="0.63822955"
                           z3="2.81755"
                           zFract="0.3405089"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45132"
                           xFract="0.8429826"
                           y3="7.55235"
                           yFract="0.85441232"
                           z3="4.17906"
                           zFract="0.50505124"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02602"
                           xFract="0.68173558"
                           y3="5.84848"
                           yFract="0.66165013"
                           z3="5.75973"
                           zFract="0.69607969"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42878"
                           xFract="0.8404326"
                           y3="7.41737"
                           yFract="0.83914176"
                           z3="7.09929"
                           zFract="0.85796932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4;s9;;s7s10;s12;;s8s9s10s14;s14;s10s12s16;s13s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s12s22s24s25s27s28;s12s25s29;s8s14s26;s26s31;s10s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s39s41;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.723">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66626"
                           xFract="0.98043117"
                           y3="0.08117"
                           yFract="0.00918292"
                           z3="0.07276"
                           zFract="0.00879325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48881"
                           xFract="0.16843203"
                           y3="1.48417"
                           yFract="0.16790709"
                           z3="1.37304"
                           zFract="0.16593578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4886"
                           xFract="0.96033214"
                           y3="0.27116"
                           yFract="0.03067687"
                           z3="2.53182"
                           zFract="0.30597762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3393"
                           xFract="0.15151766"
                           y3="1.21125"
                           yFract="0.13703111"
                           z3="4.02448"
                           zFract="0.48636981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64642"
                           xFract="0.97818663"
                           y3="8.72784"
                           yFract="0.98739783"
                           z3="5.59623"
                           zFract="0.67632026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51726"
                           xFract="0.17165063"
                           y3="1.29902"
                           yFract="0.14696071"
                           z3="6.71428"
                           zFract="0.81143977"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17187"
                           xFract="0.01944399"
                           y3="3.00482"
                           yFract="0.33994124"
                           z3="8.15325"
                           zFract="0.98534337"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77257"
                           xFract="0.20053436"
                           y3="4.16452"
                           yFract="0.4711404"
                           z3="1.26349"
                           zFract="0.15269635"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05882"
                           xFract="0.00665442"
                           y3="2.95173"
                           yFract="0.33393506"
                           z3="3.0409"
                           zFract="0.36750138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39177"
                           xFract="0.1574537"
                           y3="4.20938"
                           yFract="0.4762155"
                           z3="4.59817"
                           zFract="0.55570188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66953"
                           xFract="0.98080111"
                           y3="2.61351"
                           yFract="0.29567156"
                           z3="5.4898"
                           zFract="0.66345789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5911"
                           xFract="0.1800043"
                           y3="4.31601"
                           yFract="0.48827876"
                           z3="6.75848"
                           zFract="0.81678146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23055"
                           xFract="0.02608258"
                           y3="5.83185"
                           yFract="0.65976875"
                           z3="8.26031"
                           zFract="0.99828187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32542"
                           xFract="0.14994739"
                           y3="7.49439"
                           yFract="0.84785519"
                           z3="1.47502"
                           zFract="0.17826035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17247"
                           xFract="0.01951187"
                           y3="5.48987"
                           yFract="0.62107987"
                           z3="2.62649"
                           zFract="0.31741876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.07118"
                           xFract="0.12118472"
                           y3="7.66095"
                           yFract="0.86669845"
                           z3="3.97202"
                           zFract="0.48002987"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14046"
                           xFract="0.01589052"
                           y3="5.9912"
                           yFract="0.67779633"
                           z3="5.49494"
                           zFract="0.66407907"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62373"
                           xFract="0.18369579"
                           y3="7.51655"
                           yFract="0.85036219"
                           z3="6.95479"
                           zFract="0.84050608"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21328"
                           xFract="0.36352473"
                           y3="0.14914"
                           yFract="0.0168725"
                           z3="8.18296"
                           zFract="0.98893391"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39875"
                           xFract="0.4976393"
                           y3="1.93673"
                           yFract="0.2191061"
                           z3="1.38003"
                           zFract="0.16678054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14148"
                           xFract="0.35540186"
                           y3="0.12431"
                           yFract="0.01406344"
                           z3="2.58914"
                           zFract="0.31290491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6617"
                           xFract="0.52738736"
                           y3="1.31262"
                           yFract="0.1484993"
                           z3="4.03414"
                           zFract="0.48753725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11017"
                           xFract="0.35185969"
                           y3="8.46238"
                           yFract="0.95736582"
                           z3="5.18336"
                           zFract="0.62642375"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77316"
                           xFract="0.53999705"
                           y3="1.17928"
                           yFract="0.13341428"
                           z3="6.84843"
                           zFract="0.82765217"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0174"
                           xFract="0.34136444"
                           y3="2.74018"
                           yFract="0.31000199"
                           z3="7.80897"
                           zFract="0.94373616"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24741"
                           xFract="0.48051791"
                           y3="4.52244"
                           yFract="0.5116326"
                           z3="1.51063"
                           zFract="0.18256392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93186"
                           xFract="0.33168713"
                           y3="3.01605"
                           yFract="0.34121171"
                           z3="2.93457"
                           zFract="0.3546511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41996"
                           xFract="0.50003883"
                           y3="4.62367"
                           yFract="0.52308495"
                           z3="4.02147"
                           zFract="0.48600605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26571"
                           xFract="0.36945624"
                           y3="2.70242"
                           yFract="0.30573013"
                           z3="5.50108"
                           zFract="0.66482111"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.07833"
                           xFract="0.46138955"
                           y3="4.86901"
                           yFract="0.55084075"
                           z3="6.75352"
                           zFract="0.81618203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80217"
                           xFract="0.31701504"
                           y3="6.26628"
                           yFract="0.70891667"
                           z3="0.19437"
                           zFract="0.02349017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37796"
                           xFract="0.49528729"
                           y3="7.09261"
                           yFract="0.80240102"
                           z3="1.68261"
                           zFract="0.20334819"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64308"
                           xFract="0.29901688"
                           y3="6.01806"
                           yFract="0.68083505"
                           z3="3.05947"
                           zFract="0.36974562"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.69397"
                           xFract="0.53103813"
                           y3="7.18564"
                           yFract="0.81292569"
                           z3="4.21823"
                           zFract="0.50978505"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82829"
                           xFract="0.31997005"
                           y3="5.98459"
                           yFract="0.67704852"
                           z3="5.31177"
                           zFract="0.64194246"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54704"
                           xFract="0.51441564"
                           y3="7.34777"
                           yFract="0.83126778"
                           z3="7.01452"
                           zFract="0.84772462"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77466"
                           xFract="0.65329873"
                           y3="8.83407"
                           yFract="0.99941584"
                           z3="0.25907"
                           zFract="0.03130934"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16021"
                           xFract="0.81004874"
                           y3="1.93554"
                           yFract="0.21897148"
                           z3="1.35492"
                           zFract="0.16374592"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9435"
                           xFract="0.67239993"
                           y3="8.7166"
                           yFract="0.98612623"
                           z3="2.61527"
                           zFract="0.31606279"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.01219"
                           xFract="0.79330295"
                           y3="1.50798"
                           yFract="0.17060077"
                           z3="4.08661"
                           zFract="0.4938784"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04739"
                           xFract="0.68415321"
                           y3="8.72743"
                           yFract="0.98735145"
                           z3="5.4723"
                           zFract="0.66134296"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11761"
                           xFract="0.80522932"
                           y3="1.60281"
                           yFract="0.18132907"
                           z3="7.04155"
                           zFract="0.85099127"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53173"
                           xFract="0.62581558"
                           y3="3.28562"
                           yFract="0.3717087"
                           z3="8.0482"
                           zFract="0.97264778"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44732"
                           xFract="0.84253007"
                           y3="4.37636"
                           yFract="0.49510628"
                           z3="1.26832"
                           zFract="0.15328007"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88819"
                           xFract="0.6661426"
                           y3="3.21228"
                           yFract="0.3634116"
                           z3="2.74709"
                           zFract="0.33199361"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38561"
                           xFract="0.83554869"
                           y3="4.45625"
                           yFract="0.50414439"
                           z3="4.3766"
                           zFract="0.52892451"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65336"
                           xFract="0.63957582"
                           y3="3.09459"
                           yFract="0.3500971"
                           z3="5.58492"
                           zFract="0.67495341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51981"
                           xFract="0.85073101"
                           y3="4.26706"
                           yFract="0.48274095"
                           z3="6.7120"
                           zFract="0.81116422"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8487"
                           xFract="0.66167502"
                           y3="5.68044"
                           yFract="0.64263943"
                           z3="8.2403"
                           zFract="0.99586361"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35549"
                           xFract="0.83214116"
                           y3="7.07051"
                           yFract="0.79990081"
                           z3="1.52174"
                           zFract="0.18390659"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.13809"
                           xFract="0.69441428"
                           y3="5.64618"
                           yFract="0.63876353"
                           z3="2.82613"
                           zFract="0.34154582"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43948"
                           xFract="0.84164311"
                           y3="7.56051"
                           yFract="0.85533548"
                           z3="4.18575"
                           zFract="0.50585975"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03566"
                           xFract="0.68282617"
                           y3="5.83614"
                           yFract="0.66025408"
                           z3="5.75802"
                           zFract="0.69587304"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42288"
                           xFract="0.83976512"
                           y3="7.41596"
                           yFract="0.83898225"
                           z3="7.09568"
                           zFract="0.85753304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s2s4;s9;;s7s10;s12;;s8s9s10s14;s14;s10s12s16;s13s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s12s22s24s25s27s28;s12s25s29;s8s14s26;s26s31;s10s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.724">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65436"
                           xFract="0.97908489"
                           y3="0.07746"
                           yFract="0.0087632"
                           z3="0.07132"
                           zFract="0.00861922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49286"
                           xFract="0.16889021"
                           y3="1.50413"
                           yFract="0.17016521"
                           z3="1.36593"
                           zFract="0.16507651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47759"
                           xFract="0.95908655"
                           y3="0.26729"
                           yFract="0.03023905"
                           z3="2.51699"
                           zFract="0.30418537"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33641"
                           xFract="0.15119071"
                           y3="1.21994"
                           yFract="0.13801423"
                           z3="4.02481"
                           zFract="0.4864097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64389"
                           xFract="0.9779004"
                           y3="8.73952"
                           yFract="0.98871921"
                           z3="5.60528"
                           zFract="0.67741397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53286"
                           xFract="0.17341549"
                           y3="1.29994"
                           yFract="0.14706479"
                           z3="6.7135"
                           zFract="0.8113455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17689"
                           xFract="0.02001192"
                           y3="2.99483"
                           yFract="0.33881105"
                           z3="8.16752"
                           zFract="0.98706794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77298"
                           xFract="0.20058074"
                           y3="4.15874"
                           yFract="0.4704865"
                           z3="1.27395"
                           zFract="0.15396047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07055"
                           xFract="0.00798146"
                           y3="2.95565"
                           yFract="0.33437854"
                           z3="3.04194"
                           zFract="0.36762707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.40321"
                           xFract="0.15874793"
                           y3="4.20081"
                           yFract="0.47524596"
                           z3="4.59098"
                           zFract="0.55483294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67278"
                           xFract="0.98116879"
                           y3="2.61121"
                           yFract="0.29541136"
                           z3="5.49428"
                           zFract="0.66399931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57422"
                           xFract="0.17809463"
                           y3="4.33141"
                           yFract="0.490021"
                           z3="6.75098"
                           zFract="0.81587507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21744"
                           xFract="0.02459942"
                           y3="5.8262"
                           yFract="0.65912955"
                           z3="8.25197"
                           zFract="0.99727396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32707"
                           xFract="0.15013406"
                           y3="7.49849"
                           yFract="0.84831903"
                           z3="1.46528"
                           zFract="0.17708324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17202"
                           xFract="0.01946096"
                           y3="5.49343"
                           yFract="0.62148262"
                           z3="2.63229"
                           zFract="0.31811971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06796"
                           xFract="0.12082043"
                           y3="7.65601"
                           yFract="0.86613958"
                           z3="3.97701"
                           zFract="0.48063293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14428"
                           xFract="0.01632268"
                           y3="5.99775"
                           yFract="0.67853734"
                           z3="5.51087"
                           zFract="0.66600426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62989"
                           xFract="0.18439269"
                           y3="7.51506"
                           yFract="0.85019363"
                           z3="6.96727"
                           zFract="0.84201433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21685"
                           xFract="0.36392861"
                           y3="0.15213"
                           yFract="0.01721077"
                           z3="8.17467"
                           zFract="0.98793204"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40799"
                           xFract="0.49868464"
                           y3="1.9433"
                           yFract="0.21984938"
                           z3="1.39553"
                           zFract="0.16865376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12846"
                           xFract="0.35392888"
                           y3="0.1306"
                           yFract="0.01477504"
                           z3="2.59526"
                           zFract="0.31364453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66222"
                           xFract="0.52744619"
                           y3="1.32547"
                           yFract="0.14995305"
                           z3="4.02734"
                           zFract="0.48671545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10853"
                           xFract="0.35167416"
                           y3="8.45275"
                           yFract="0.95627636"
                           z3="5.17659"
                           zFract="0.62560557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76573"
                           xFract="0.53915648"
                           y3="1.18032"
                           yFract="0.13353194"
                           z3="6.86118"
                           zFract="0.82919305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03913"
                           xFract="0.3438228"
                           y3="2.75165"
                           yFract="0.31129962"
                           z3="7.8158"
                           zFract="0.94456158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24482"
                           xFract="0.4802249"
                           y3="4.52567"
                           yFract="0.51199801"
                           z3="1.51496"
                           zFract="0.18308721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94285"
                           xFract="0.33293045"
                           y3="3.02225"
                           yFract="0.34191313"
                           z3="2.94037"
                           zFract="0.35535205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42149"
                           xFract="0.50021192"
                           y3="4.62604"
                           yFract="0.52335307"
                           z3="4.01047"
                           zFract="0.48467667"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26029"
                           xFract="0.36884307"
                           y3="2.70231"
                           yFract="0.30571768"
                           z3="5.49965"
                           zFract="0.66464829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.08266"
                           xFract="0.46187942"
                           y3="4.85776"
                           yFract="0.54956801"
                           z3="6.76736"
                           zFract="0.81785464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80197"
                           xFract="0.31699242"
                           y3="6.2554"
                           yFract="0.7076858"
                           z3="0.18318"
                           zFract="0.02213782"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36912"
                           xFract="0.4942872"
                           y3="7.09344"
                           yFract="0.80249492"
                           z3="1.66938"
                           zFract="0.2017493"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64767"
                           xFract="0.29953615"
                           y3="6.03707"
                           yFract="0.68298569"
                           z3="3.06539"
                           zFract="0.37046107"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.70362"
                           xFract="0.53212985"
                           y3="7.18292"
                           yFract="0.81261797"
                           z3="4.20652"
                           zFract="0.50836986"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83347"
                           xFract="0.32055608"
                           y3="5.97089"
                           yFract="0.67549862"
                           z3="5.29766"
                           zFract="0.64023723"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53303"
                           xFract="0.51283067"
                           y3="7.33805"
                           yFract="0.83016814"
                           z3="7.00767"
                           zFract="0.84689678"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79216"
                           xFract="0.65527854"
                           y3="8.83254"
                           yFract="0.99924275"
                           z3="0.25661"
                           zFract="0.03101205"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14435"
                           xFract="0.80825447"
                           y3="1.92608"
                           yFract="0.21790125"
                           z3="1.35673"
                           zFract="0.16396467"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94619"
                           xFract="0.67270426"
                           y3="8.7116"
                           yFract="0.98556057"
                           z3="2.61593"
                           zFract="0.31614255"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.00176"
                           xFract="0.79212298"
                           y3="1.50333"
                           yFract="0.1700747"
                           z3="4.08598"
                           zFract="0.49380226"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05176"
                           xFract="0.6846476"
                           y3="8.71246"
                           yFract="0.98565786"
                           z3="5.47627"
                           zFract="0.66182275"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11389"
                           xFract="0.80480847"
                           y3="1.61305"
                           yFract="0.18248754"
                           z3="7.05006"
                           zFract="0.85201973"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52449"
                           xFract="0.6249965"
                           y3="3.2913"
                           yFract="0.37235129"
                           z3="8.05493"
                           zFract="0.97346112"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45508"
                           xFract="0.84340797"
                           y3="4.37157"
                           yFract="0.49456438"
                           z3="1.26509"
                           zFract="0.15288971"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87368"
                           xFract="0.66450106"
                           y3="3.20261"
                           yFract="0.36231761"
                           z3="2.75001"
                           zFract="0.3323465"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3919"
                           xFract="0.83626029"
                           y3="4.46247"
                           yFract="0.50484807"
                           z3="4.36992"
                           zFract="0.52811722"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65645"
                           xFract="0.6399254"
                           y3="3.09484"
                           yFract="0.35012538"
                           z3="5.58389"
                           zFract="0.67482893"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51547"
                           xFract="0.85024001"
                           y3="4.26947"
                           yFract="0.4830136"
                           z3="6.7030"
                           zFract="0.81007655"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84333"
                           xFract="0.6610675"
                           y3="5.66949"
                           yFract="0.64140064"
                           z3="8.22191"
                           zFract="0.99364113"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35596"
                           xFract="0.83219433"
                           y3="7.06697"
                           yFract="0.79950032"
                           z3="1.53015"
                           zFract="0.18492296"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14754"
                           xFract="0.69548338"
                           y3="5.65203"
                           yFract="0.63942535"
                           z3="2.83464"
                           zFract="0.34257428"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42721"
                           xFract="0.84025498"
                           y3="7.56539"
                           yFract="0.85588756"
                           z3="4.18991"
                           zFract="0.5063625"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04526"
                           xFract="0.68391224"
                           y3="5.8246"
                           yFract="0.65894854"
                           z3="5.75547"
                           zFract="0.69556486"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41607"
                           xFract="0.83899469"
                           y3="7.41321"
                           yFract="0.83867114"
                           z3="7.09235"
                           zFract="0.8571306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s2s4;s9;;s7s10;s12;;s8s9s10s14;s14;s10s12s16;s13s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s12s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.725">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64299"
                           xFract="0.97779858"
                           y3="0.07454"
                           yFract="0.00843286"
                           z3="0.0699"
                           zFract="0.00844761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49723"
                           xFract="0.1693846"
                           y3="1.52425"
                           yFract="0.17244142"
                           z3="1.35865"
                           zFract="0.1641967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46679"
                           xFract="0.95786473"
                           y3="0.26327"
                           yFract="0.02978426"
                           z3="2.50239"
                           zFract="0.30242092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3347"
                           xFract="0.15099726"
                           y3="1.22899"
                           yFract="0.13903807"
                           z3="4.02587"
                           zFract="0.4865378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64237"
                           xFract="0.97772844"
                           y3="8.75361"
                           yFract="0.99031324"
                           z3="5.61596"
                           zFract="0.67870468"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54813"
                           xFract="0.17514301"
                           y3="1.30029"
                           yFract="0.14710438"
                           z3="6.7126"
                           zFract="0.81123673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18141"
                           xFract="0.02052327"
                           y3="2.98387"
                           yFract="0.33757113"
                           z3="8.18179"
                           zFract="0.98879251"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77294"
                           xFract="0.20057622"
                           y3="4.15369"
                           yFract="0.46991518"
                           z3="1.28398"
                           zFract="0.15517262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0816"
                           xFract="0.00923157"
                           y3="2.95961"
                           yFract="0.33482654"
                           z3="3.04129"
                           zFract="0.36754852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41503"
                           xFract="0.16008515"
                           y3="4.19183"
                           yFract="0.47423003"
                           z3="4.58041"
                           zFract="0.55355553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67663"
                           xFract="0.98160434"
                           y3="2.60851"
                           yFract="0.2951059"
                           z3="5.49897"
                           zFract="0.66456611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55751"
                           xFract="0.17620419"
                           y3="4.34734"
                           yFract="0.49182319"
                           z3="6.74587"
                           zFract="0.81525751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20403"
                           xFract="0.02308232"
                           y3="5.82038"
                           yFract="0.65847112"
                           z3="8.24352"
                           zFract="0.99625275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32829"
                           xFract="0.15027208"
                           y3="7.50353"
                           yFract="0.84888922"
                           z3="1.45588"
                           zFract="0.17594722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1719"
                           xFract="0.01944739"
                           y3="5.49785"
                           yFract="0.62198266"
                           z3="2.63904"
                           zFract="0.31893546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06563"
                           xFract="0.12055683"
                           y3="7.65032"
                           yFract="0.86549586"
                           z3="3.98125"
                           zFract="0.48114535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14752"
                           xFract="0.01668923"
                           y3="6.00494"
                           yFract="0.67935076"
                           z3="5.52743"
                           zFract="0.66800558"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63485"
                           xFract="0.18495382"
                           y3="7.51431"
                           yFract="0.85010878"
                           z3="6.97888"
                           zFract="0.84341743"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2191"
                           xFract="0.36418316"
                           y3="0.15456"
                           yFract="0.01748568"
                           z3="8.16817"
                           zFract="0.98714649"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41718"
                           xFract="0.49972433"
                           y3="1.94813"
                           yFract="0.22039581"
                           z3="1.41084"
                           zFract="0.17050401"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11512"
                           xFract="0.3524197"
                           y3="0.13636"
                           yFract="0.01542668"
                           z3="2.60163"
                           zFract="0.31441436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66149"
                           xFract="0.5273636"
                           y3="1.33884"
                           yFract="0.15146562"
                           z3="4.02079"
                           zFract="0.48592387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10599"
                           xFract="0.3513868"
                           y3="8.44501"
                           yFract="0.95540071"
                           z3="5.17077"
                           zFract="0.62490221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.75696"
                           xFract="0.53816431"
                           y3="1.18269"
                           yFract="0.13380006"
                           z3="6.87269"
                           zFract="0.83058406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06101"
                           xFract="0.34629813"
                           y3="2.7635"
                           yFract="0.31264023"
                           z3="7.82448"
                           zFract="0.94561058"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24185"
                           xFract="0.4798889"
                           y3="4.52948"
                           yFract="0.51242905"
                           z3="1.51858"
                           zFract="0.1835247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95337"
                           xFract="0.3341206"
                           y3="3.02738"
                           yFract="0.3424935"
                           z3="2.94727"
                           zFract="0.35618593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42245"
                           xFract="0.50032053"
                           y3="4.6281"
                           yFract="0.52358612"
                           z3="4.00107"
                           zFract="0.48354065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25402"
                           xFract="0.36813373"
                           y3="2.70235"
                           yFract="0.30572221"
                           z3="5.49709"
                           zFract="0.66433891"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.08724"
                           xFract="0.46239756"
                           y3="4.84495"
                           yFract="0.54811879"
                           z3="6.78215"
                           zFract="0.81964205"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80232"
                           xFract="0.31703201"
                           y3="6.24248"
                           yFract="0.70622413"
                           z3="0.17176"
                           zFract="0.02075768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.36137"
                           xFract="0.49341043"
                           y3="7.09455"
                           yFract="0.8026205"
                           z3="1.65576"
                           zFract="0.20010329"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65198"
                           xFract="0.30002375"
                           y3="6.05563"
                           yFract="0.68508542"
                           z3="3.06906"
                           zFract="0.3709046"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.71384"
                           xFract="0.53328606"
                           y3="7.17958"
                           yFract="0.81224011"
                           z3="4.19361"
                           zFract="0.50680965"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83755"
                           xFract="0.32101765"
                           y3="5.95882"
                           yFract="0.67413311"
                           z3="5.28481"
                           zFract="0.63868427"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51878"
                           xFract="0.51121853"
                           y3="7.32842"
                           yFract="0.82907868"
                           z3="7.00021"
                           zFract="0.84599522"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81059"
                           xFract="0.65736356"
                           y3="8.83026"
                           yFract="0.99898481"
                           z3="0.25464"
                           zFract="0.03077397"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12908"
                           xFract="0.80652695"
                           y3="1.91552"
                           yFract="0.21670657"
                           z3="1.35745"
                           zFract="0.16405168"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9485"
                           xFract="0.67296559"
                           y3="8.70694"
                           yFract="0.98503337"
                           z3="2.61677"
                           zFract="0.31624407"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.99309"
                           xFract="0.79114213"
                           y3="1.49938"
                           yFract="0.16962783"
                           z3="4.08535"
                           zFract="0.49372613"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05521"
                           xFract="0.68503791"
                           y3="8.69762"
                           yFract="0.98397898"
                           z3="5.48171"
                           zFract="0.66248019"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11094"
                           xFract="0.80447473"
                           y3="1.62299"
                           yFract="0.18361207"
                           z3="7.05873"
                           zFract="0.85306753"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51809"
                           xFract="0.62427246"
                           y3="3.29667"
                           yFract="0.37295881"
                           z3="8.06174"
                           zFract="0.97428413"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46294"
                           xFract="0.84429719"
                           y3="4.36636"
                           yFract="0.49397496"
                           z3="1.26112"
                           zFract="0.15240993"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85907"
                           xFract="0.6628482"
                           y3="3.19322"
                           yFract="0.36125531"
                           z3="2.75413"
                           zFract="0.33284442"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39919"
                           xFract="0.83708503"
                           y3="4.46781"
                           yFract="0.5054522"
                           z3="4.36223"
                           zFract="0.52718786"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65995"
                           xFract="0.64032136"
                           y3="3.09531"
                           yFract="0.35017855"
                           z3="5.58226"
                           zFract="0.67463194"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51151"
                           xFract="0.84979201"
                           y3="4.27227"
                           yFract="0.48333037"
                           z3="6.69629"
                           zFract="0.80926562"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83858"
                           xFract="0.66053012"
                           y3="5.65953"
                           yFract="0.64027384"
                           z3="8.20435"
                           zFract="0.99151895"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35754"
                           xFract="0.83237308"
                           y3="7.06414"
                           yFract="0.79918016"
                           z3="1.5370"
                           zFract="0.18575081"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15637"
                           xFract="0.69648234"
                           y3="5.65889"
                           yFract="0.64020144"
                           z3="2.84298"
                           zFract="0.34358219"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41487"
                           xFract="0.83885893"
                           y3="7.56696"
                           yFract="0.85606518"
                           z3="4.19151"
                           zFract="0.50655586"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05459"
                           xFract="0.68496776"
                           y3="5.8140"
                           yFract="0.65774934"
                           z3="5.75204"
                           zFract="0.69515034"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4084"
                           xFract="0.83812697"
                           y3="7.40911"
                           yFract="0.83820729"
                           z3="7.08931"
                           zFract="0.85676321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a25" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s2s4;s9;;s7s10;s12;;s8s9s10s14;s14s15;s10s12s16;s13s17;s6;;s2s4s20;s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s12s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.726">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63219"
                           xFract="0.97657676"
                           y3="0.07244"
                           yFract="0.00819528"
                           z3="0.06846"
                           zFract="0.00827359"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50195"
                           xFract="0.16991858"
                           y3="1.54439"
                           yFract="0.1747199"
                           z3="1.35129"
                           zFract="0.16330723"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45637"
                           xFract="0.95668589"
                           y3="0.25913"
                           yFract="0.02931589"
                           z3="2.48814"
                           zFract="0.30069877"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33414"
                           xFract="0.1509339"
                           y3="1.23824"
                           yFract="0.14008454"
                           z3="4.02763"
                           zFract="0.4867505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64178"
                           xFract="0.97766169"
                           y3="8.76995"
                           yFract="0.99216182"
                           z3="5.62807"
                           zFract="0.68016821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56305"
                           xFract="0.17683094"
                           y3="1.30011"
                           yFract="0.14708402"
                           z3="6.71164"
                           zFract="0.81112072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18538"
                           xFract="0.02097241"
                           y3="2.97205"
                           yFract="0.33623391"
                           z3="8.19586"
                           zFract="0.99049291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77241"
                           xFract="0.20051626"
                           y3="4.14943"
                           yFract="0.46943324"
                           z3="1.29356"
                           zFract="0.15633039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09184"
                           xFract="0.01039004"
                           y3="2.96355"
                           yFract="0.33527228"
                           z3="3.03889"
                           zFract="0.36725847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42714"
                           xFract="0.16145518"
                           y3="4.18257"
                           yFract="0.47318243"
                           z3="4.5666"
                           zFract="0.55188655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68104"
                           xFract="0.98210326"
                           y3="2.60545"
                           yFract="0.29475972"
                           z3="5.50382"
                           zFract="0.66515225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54107"
                           xFract="0.1743443"
                           y3="4.3636"
                           yFract="0.49366271"
                           z3="6.74322"
                           zFract="0.81493725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19035"
                           xFract="0.02153467"
                           y3="5.81445"
                           yFract="0.65780025"
                           z3="8.23505"
                           zFract="0.99522913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32913"
                           xFract="0.15036711"
                           y3="7.50942"
                           yFract="0.84955556"
                           z3="1.44678"
                           zFract="0.17484746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1721"
                           xFract="0.01947001"
                           y3="5.50312"
                           yFract="0.62257887"
                           z3="2.6467"
                           zFract="0.3198612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06405"
                           xFract="0.12037808"
                           y3="7.64403"
                           yFract="0.86478426"
                           z3="3.98476"
                           zFract="0.48156954"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15019"
                           xFract="0.01699129"
                           y3="6.01273"
                           yFract="0.68023206"
                           z3="5.54448"
                           zFract="0.67006612"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63856"
                           xFract="0.18537354"
                           y3="7.51435"
                           yFract="0.8501133"
                           z3="6.98951"
                           zFract="0.84470209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22001"
                           xFract="0.36428611"
                           y3="0.15635"
                           yFract="0.01768819"
                           z3="8.16361"
                           zFract="0.9865954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4262"
                           xFract="0.50074478"
                           y3="1.95104"
                           yFract="0.22072502"
                           z3="1.42583"
                           zFract="0.1723156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10151"
                           xFract="0.35087997"
                           y3="0.14157"
                           yFract="0.01601609"
                           z3="2.6082"
                           zFract="0.31520836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65949"
                           xFract="0.52713734"
                           y3="1.35255"
                           yFract="0.15301666"
                           z3="4.01457"
                           zFract="0.48517216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10261"
                           xFract="0.35100442"
                           y3="8.43914"
                           yFract="0.95473663"
                           z3="5.16586"
                           zFract="0.62430882"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74711"
                           xFract="0.53704996"
                           y3="1.18636"
                           yFract="0.13421526"
                           z3="6.88277"
                           zFract="0.83180226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0828"
                           xFract="0.34876327"
                           y3="2.77574"
                           yFract="0.31402497"
                           z3="7.83489"
                           zFract="0.94686866"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23855"
                           xFract="0.47951556"
                           y3="4.53392"
                           yFract="0.51293135"
                           z3="1.52145"
                           zFract="0.18387154"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96336"
                           xFract="0.33525079"
                           y3="3.03136"
                           yFract="0.34294376"
                           z3="2.95524"
                           zFract="0.35714913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42289"
                           xFract="0.50037031"
                           y3="4.62988"
                           yFract="0.5237875"
                           z3="3.99335"
                           zFract="0.48260767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24697"
                           xFract="0.36733615"
                           y3="2.70257"
                           yFract="0.3057471"
                           z3="5.49349"
                           zFract="0.66390384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.09187"
                           xFract="0.46292136"
                           y3="4.83071"
                           yFract="0.54650779"
                           z3="6.79761"
                           zFract="0.82151043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80312"
                           xFract="0.31712252"
                           y3="6.22745"
                           yFract="0.70452376"
                           z3="0.16023"
                           zFract="0.01936425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35476"
                           xFract="0.49266263"
                           y3="7.09602"
                           yFract="0.8027868"
                           z3="1.64176"
                           zFract="0.19841135"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6560"
                           xFract="0.30047854"
                           y3="6.07373"
                           yFract="0.68713311"
                           z3="3.07029"
                           zFract="0.37105325"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.72453"
                           xFract="0.53449544"
                           y3="7.17567"
                           yFract="0.81179776"
                           z3="4.17962"
                           zFract="0.50511892"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84069"
                           xFract="0.32137289"
                           y3="5.94833"
                           yFract="0.67294636"
                           z3="5.27358"
                           zFract="0.63732709"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50438"
                           xFract="0.50958943"
                           y3="7.31894"
                           yFract="0.82800618"
                           z3="6.99216"
                           zFract="0.84502235"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82985"
                           xFract="0.65954248"
                           y3="8.82718"
                           yFract="0.99863636"
                           z3="0.25308"
                           zFract="0.03058544"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11442"
                           xFract="0.80486843"
                           y3="1.90396"
                           yFract="0.21539877"
                           z3="1.35711"
                           zFract="0.16401059"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95033"
                           xFract="0.67317262"
                           y3="8.70266"
                           yFract="0.98454917"
                           z3="2.61773"
                           zFract="0.31636009"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.98631"
                           xFract="0.79037509"
                           y3="1.49611"
                           yFract="0.16925789"
                           z3="4.08477"
                           zFract="0.49365603"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05747"
                           xFract="0.68529358"
                           y3="8.68322"
                           yFract="0.98234988"
                           z3="5.4888"
                           zFract="0.66333704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10872"
                           xFract="0.80422358"
                           y3="1.63263"
                           yFract="0.18470267"
                           z3="7.06751"
                           zFract="0.85412861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51266"
                           xFract="0.62365815"
                           y3="3.30162"
                           yFract="0.37351881"
                           z3="8.06861"
                           zFract="0.97511439"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47077"
                           xFract="0.84518301"
                           y3="4.36076"
                           yFract="0.49334142"
                           z3="1.25652"
                           zFract="0.151854"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84461"
                           xFract="0.66121231"
                           y3="3.18433"
                           yFract="0.36024956"
                           z3="2.75948"
                           zFract="0.33349098"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40756"
                           xFract="0.83803194"
                           y3="4.47215"
                           yFract="0.50594319"
                           z3="4.35358"
                           zFract="0.52614248"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66378"
                           xFract="0.64075465"
                           y3="3.09599"
                           yFract="0.35025548"
                           z3="5.58006"
                           zFract="0.67436607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5081"
                           xFract="0.84940623"
                           y3="4.2753"
                           yFract="0.48367316"
                           z3="6.69197"
                           zFract="0.80874354"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83458"
                           xFract="0.6600776"
                           y3="5.65069"
                           yFract="0.63927376"
                           z3="8.18779"
                           zFract="0.98951763"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36024"
                           xFract="0.83267853"
                           y3="7.06199"
                           yFract="0.79893692"
                           z3="1.54218"
                           zFract="0.18637682"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16454"
                           xFract="0.69740662"
                           y3="5.66661"
                           yFract="0.64107482"
                           z3="2.85104"
                           zFract="0.34455626"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40282"
                           xFract="0.83749569"
                           y3="7.56522"
                           yFract="0.85586833"
                           z3="4.19061"
                           zFract="0.5064471"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06344"
                           xFract="0.68596898"
                           y3="5.80446"
                           yFract="0.65667006"
                           z3="5.74764"
                           zFract="0.69461858"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39992"
                           xFract="0.83716761"
                           y3="7.40363"
                           yFract="0.83758733"
                           z3="7.08657"
                           zFract="0.85643207"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s6;s2;s2s4;s9;;s7s10;s12;;s8s9s10s14;s14s15;s10s12s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s12s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3s20;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s39s41s51;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.727">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6220"
                           xFract="0.97542394"
                           y3="0.07118"
                           yFract="0.00805273"
                           z3="0.06695"
                           zFract="0.0080911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50705"
                           xFract="0.17049555"
                           y3="1.56435"
                           yFract="0.17697802"
                           z3="1.34395"
                           zFract="0.16242017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44648"
                           xFract="0.95556702"
                           y3="0.25491"
                           yFract="0.02883847"
                           z3="2.47441"
                           zFract="0.29903946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33468"
                           xFract="0.15099499"
                           y3="1.24755"
                           yFract="0.1411378"
                           z3="4.03008"
                           zFract="0.48704659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64203"
                           xFract="0.97768998"
                           y3="8.78832"
                           yFract="0.99424005"
                           z3="5.6414"
                           zFract="0.68177918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57766"
                           xFract="0.1784838"
                           y3="1.29949"
                           yFract="0.14701388"
                           z3="6.71065"
                           zFract="0.81100107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18873"
                           xFract="0.0213514"
                           y3="2.9595"
                           yFract="0.3348141"
                           z3="8.20956"
                           zFract="0.99214859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77138"
                           xFract="0.20039973"
                           y3="4.14604"
                           yFract="0.46904972"
                           z3="1.30269"
                           zFract="0.15743378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10117"
                           xFract="0.01144556"
                           y3="2.96746"
                           yFract="0.33571463"
                           z3="3.0347"
                           zFract="0.3667521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43945"
                           xFract="0.16284783"
                           y3="4.17316"
                           yFract="0.47211786"
                           z3="4.54985"
                           zFract="0.54986227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68596"
                           xFract="0.98265987"
                           y3="2.60208"
                           yFract="0.29437847"
                           z3="5.50883"
                           zFract="0.66575772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52498"
                           xFract="0.17252401"
                           y3="4.37998"
                           yFract="0.49551582"
                           z3="6.74295"
                           zFract="0.81490462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17647"
                           xFract="0.0199644"
                           y3="5.80848"
                           yFract="0.65712485"
                           z3="8.22664"
                           zFract="0.99421276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32964"
                           xFract="0.15042481"
                           y3="7.5161"
                           yFract="0.85031129"
                           z3="1.43795"
                           zFract="0.17378033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17266"
                           xFract="0.01953337"
                           y3="5.50925"
                           yFract="0.62327237"
                           z3="2.6552"
                           zFract="0.32088845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06304"
                           xFract="0.12026382"
                           y3="7.63732"
                           yFract="0.86402514"
                           z3="3.98759"
                           zFract="0.48191155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15227"
                           xFract="0.01722661"
                           y3="6.02105"
                           yFract="0.68117332"
                           z3="5.5619"
                           zFract="0.67217138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64099"
                           xFract="0.18564845"
                           y3="7.51522"
                           yFract="0.85021173"
                           z3="6.99909"
                           zFract="0.84585986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21954"
                           xFract="0.36423294"
                           y3="0.15746"
                           yFract="0.01781376"
                           z3="8.16114"
                           zFract="0.9862969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43493"
                           xFract="0.50173242"
                           y3="1.95185"
                           yFract="0.22081666"
                           z3="1.44034"
                           zFract="0.17406917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08767"
                           xFract="0.34931423"
                           y3="0.14618"
                           yFract="0.01653763"
                           z3="2.61491"
                           zFract="0.31601928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6562"
                           xFract="0.52676513"
                           y3="1.36642"
                           yFract="0.1545858"
                           z3="4.00873"
                           zFract="0.48446638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0985"
                           xFract="0.35053944"
                           y3="8.43507"
                           yFract="0.95427618"
                           z3="5.16182"
                           zFract="0.62382058"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.73648"
                           xFract="0.53584737"
                           y3="1.19129"
                           yFract="0.134773"
                           z3="6.89126"
                           zFract="0.8328283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10424"
                           xFract="0.35118882"
                           y3="2.78839"
                           yFract="0.31545609"
                           z3="7.84688"
                           zFract="0.94831769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23495"
                           xFract="0.47910828"
                           y3="4.53902"
                           yFract="0.51350833"
                           z3="1.52356"
                           zFract="0.18412654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97279"
                           xFract="0.33631762"
                           y3="3.03416"
                           yFract="0.34326053"
                           z3="2.96421"
                           zFract="0.35823318"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42283"
                           xFract="0.50036352"
                           y3="4.63142"
                           yFract="0.52396172"
                           z3="3.98738"
                           zFract="0.48188617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23921"
                           xFract="0.36645825"
                           y3="2.70298"
                           yFract="0.30579348"
                           z3="5.48898"
                           zFract="0.66335879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.09636"
                           xFract="0.46342932"
                           y3="4.81521"
                           yFract="0.54475425"
                           z3="6.81341"
                           zFract="0.82341991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80431"
                           xFract="0.31725715"
                           y3="6.21031"
                           yFract="0.70258468"
                           z3="0.1487"
                           zFract="0.01797082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34929"
                           xFract="0.4920438"
                           y3="7.09794"
                           yFract="0.80300402"
                           z3="1.62739"
                           zFract="0.19667469"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65972"
                           xFract="0.30089939"
                           y3="6.09139"
                           yFract="0.68913102"
                           z3="3.06893"
                           zFract="0.37088889"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.73554"
                           xFract="0.53574102"
                           y3="7.17127"
                           yFract="0.81129998"
                           z3="4.16468"
                           zFract="0.50331338"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8430"
                           xFract="0.32163422"
                           y3="5.93938"
                           yFract="0.67193383"
                           z3="5.26424"
                           zFract="0.63619832"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48989"
                           xFract="0.50795015"
                           y3="7.30965"
                           yFract="0.82695519"
                           z3="6.98353"
                           zFract="0.84397939"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84977"
                           xFract="0.66179607"
                           y3="8.82328"
                           yFract="0.99819515"
                           z3="0.25184"
                           zFract="0.03043558"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10038"
                           xFract="0.80328006"
                           y3="1.89155"
                           yFract="0.2139948"
                           z3="1.35577"
                           zFract="0.16384865"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95157"
                           xFract="0.67331291"
                           y3="8.69879"
                           yFract="0.98411135"
                           z3="2.61876"
                           zFract="0.31648457"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.9815"
                           xFract="0.78983093"
                           y3="1.4935"
                           yFract="0.16896261"
                           z3="4.0843"
                           zFract="0.49359923"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05831"
                           xFract="0.68538861"
                           y3="8.66955"
                           yFract="0.98080337"
                           z3="5.49765"
                           zFract="0.66440658"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10717"
                           xFract="0.80404822"
                           y3="1.64197"
                           yFract="0.18575932"
                           z3="7.07633"
                           zFract="0.85519454"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50831"
                           xFract="0.62316602"
                           y3="3.30603"
                           yFract="0.37401772"
                           z3="8.07555"
                           zFract="0.9759531"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47846"
                           xFract="0.846053"
                           y3="4.35478"
                           yFract="0.49266489"
                           z3="1.25142"
                           zFract="0.15123765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83057"
                           xFract="0.65962394"
                           y3="3.17617"
                           yFract="0.35932641"
                           z3="2.76606"
                           zFract="0.33428619"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41709"
                           xFract="0.83911009"
                           y3="4.4754"
                           yFract="0.50631087"
                           z3="4.34405"
                           zFract="0.52499075"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66788"
                           xFract="0.64121849"
                           y3="3.09686"
                           yFract="0.35035391"
                           z3="5.5773"
                           zFract="0.67403251"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50535"
                           xFract="0.84909512"
                           y3="4.2784"
                           yFract="0.48402387"
                           z3="6.6901"
                           zFract="0.80851755"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83147"
                           xFract="0.65972576"
                           y3="5.64308"
                           yFract="0.63841282"
                           z3="8.1724"
                           zFract="0.9876577"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36406"
                           xFract="0.8331107"
                           y3="7.06051"
                           yFract="0.79876949"
                           z3="1.54561"
                           zFract="0.18679135"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17199"
                           xFract="0.69824946"
                           y3="5.67505"
                           yFract="0.64202965"
                           z3="2.85872"
                           zFract="0.34548441"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39142"
                           xFract="0.83620599"
                           y3="7.56028"
                           yFract="0.85530946"
                           z3="4.18733"
                           zFract="0.5060507"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07161"
                           xFract="0.68689327"
                           y3="5.79609"
                           yFract="0.65572315"
                           z3="5.74222"
                           zFract="0.69396356"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39071"
                           xFract="0.83612567"
                           y3="7.39679"
                           yFract="0.83681351"
                           z3="7.08414"
                           zFract="0.8561384"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s6;s2;s2s4s8;s9;;s7s10;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3s20;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s34s39s41s50s51;s28s30s34s36s46s48s49;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.728">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61246"
                           xFract="0.97434466"
                           y3="0.07077"
                           yFract="0.00800635"
                           z3="0.06531"
                           zFract="0.0078929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51261"
                           xFract="0.17112457"
                           y3="1.58396"
                           yFract="0.17919653"
                           z3="1.33671"
                           zFract="0.16154519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43728"
                           xFract="0.9545262"
                           y3="0.25065"
                           yFract="0.02835653"
                           z3="2.46136"
                           zFract="0.29746233"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33627"
                           xFract="0.15117487"
                           y3="1.25681"
                           yFract="0.14218541"
                           z3="4.03319"
                           zFract="0.48742244"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64297"
                           xFract="0.97779632"
                           y3="8.80844"
                           yFract="0.99651627"
                           z3="5.6557"
                           zFract="0.68350737"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59198"
                           xFract="0.18010385"
                           y3="1.29849"
                           yFract="0.14690075"
                           z3="6.70971"
                           zFract="0.81088747"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19141"
                           xFract="0.02165459"
                           y3="2.94633"
                           yFract="0.33332415"
                           z3="8.22271"
                           zFract="0.99373781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76983"
                           xFract="0.20022437"
                           y3="4.14357"
                           yFract="0.46877028"
                           z3="1.31138"
                           zFract="0.15848399"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10946"
                           xFract="0.01238343"
                           y3="2.97128"
                           yFract="0.33614679"
                           z3="3.02868"
                           zFract="0.36602456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45188"
                           xFract="0.16425406"
                           y3="4.16374"
                           yFract="0.47105216"
                           z3="4.53049"
                           zFract="0.54752256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.69136"
                           xFract="0.98327078"
                           y3="2.59849"
                           yFract="0.29397232"
                           z3="5.51395"
                           zFract="0.66637648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50937"
                           xFract="0.17075802"
                           y3="4.39629"
                           yFract="0.497361"
                           z3="6.74492"
                           zFract="0.8151427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16241"
                           xFract="0.01837377"
                           y3="5.80255"
                           yFract="0.65645398"
                           z3="8.21839"
                           zFract="0.99321572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32986"
                           xFract="0.1504497"
                           y3="7.52345"
                           yFract="0.85114281"
                           z3="1.42935"
                           zFract="0.172741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17357"
                           xFract="0.01963632"
                           y3="5.51623"
                           yFract="0.62406203"
                           z3="2.66446"
                           zFract="0.32200754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06245"
                           xFract="0.12019707"
                           y3="7.63036"
                           yFract="0.86323775"
                           z3="3.98977"
                           zFract="0.48217501"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15377"
                           xFract="0.0173963"
                           y3="6.02985"
                           yFract="0.68216888"
                           z3="5.57953"
                           zFract="0.67430201"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64211"
                           xFract="0.18577516"
                           y3="7.51694"
                           yFract="0.85040632"
                           z3="7.00758"
                           zFract="0.8468859"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21771"
                           xFract="0.36402591"
                           y3="0.15781"
                           yFract="0.01785336"
                           z3="8.16088"
                           zFract="0.98626548"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44324"
                           xFract="0.50267255"
                           y3="1.95042"
                           yFract="0.22065488"
                           z3="1.45419"
                           zFract="0.17574298"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07366"
                           xFract="0.34772925"
                           y3="0.15018"
                           yFract="0.01699016"
                           z3="2.6217"
                           zFract="0.31683988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65163"
                           xFract="0.52624812"
                           y3="1.38027"
                           yFract="0.15615268"
                           z3="4.00337"
                           zFract="0.48381861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09376"
                           xFract="0.3500032"
                           y3="8.43271"
                           yFract="0.95400919"
                           z3="5.15859"
                           zFract="0.62343022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7253"
                           xFract="0.53458255"
                           y3="1.19744"
                           yFract="0.13546876"
                           z3="6.89809"
                           zFract="0.83365373"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12507"
                           xFract="0.35354536"
                           y3="2.80138"
                           yFract="0.31692567"
                           z3="7.86032"
                           zFract="0.94994195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23111"
                           xFract="0.47867386"
                           y3="4.54479"
                           yFract="0.5141611"
                           z3="1.52489"
                           zFract="0.18428728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98161"
                           xFract="0.33731545"
                           y3="3.03572"
                           yFract="0.34343702"
                           z3="2.97407"
                           zFract="0.35942479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42232"
                           xFract="0.50030582"
                           y3="4.6328"
                           yFract="0.52411784"
                           z3="3.98322"
                           zFract="0.48138343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23081"
                           xFract="0.36550794"
                           y3="2.7036"
                           yFract="0.30586362"
                           z3="5.48372"
                           zFract="0.6627231"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10053"
                           xFract="0.46390108"
                           y3="4.79861"
                           yFract="0.54287626"
                           z3="6.82922"
                           zFract="0.82533059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80576"
                           xFract="0.31742119"
                           y3="6.19107"
                           yFract="0.70040802"
                           z3="0.13731"
                           zFract="0.0165943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34498"
                           xFract="0.4915562"
                           y3="7.10036"
                           yFract="0.8032778"
                           z3="1.61264"
                           zFract="0.19489211"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66314"
                           xFract="0.3012863"
                           y3="6.1086"
                           yFract="0.69107802"
                           z3="3.0649"
                           zFract="0.37040185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.74671"
                           xFract="0.53700471"
                           y3="7.16645"
                           yFract="0.81075469"
                           z3="4.14893"
                           zFract="0.50140995"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8446"
                           xFract="0.32181523"
                           y3="5.93189"
                           yFract="0.67108647"
                           z3="5.25703"
                           zFract="0.63532697"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47536"
                           xFract="0.50630634"
                           y3="7.30059"
                           yFract="0.82593021"
                           z3="6.97432"
                           zFract="0.84286634"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87021"
                           xFract="0.66410849"
                           y3="8.81853"
                           yFract="0.99765777"
                           z3="0.2508"
                           zFract="0.03030989"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08696"
                           xFract="0.80176183"
                           y3="1.87847"
                           yFract="0.21251503"
                           z3="1.35349"
                           zFract="0.1635731"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95211"
                           xFract="0.673374"
                           y3="8.69537"
                           yFract="0.98372444"
                           z3="2.61985"
                           zFract="0.3166163"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.97872"
                           xFract="0.78951642"
                           y3="1.49151"
                           yFract="0.16873748"
                           z3="4.0840"
                           zFract="0.49356297"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.05761"
                           xFract="0.68530942"
                           y3="8.65683"
                           yFract="0.97936433"
                           z3="5.50828"
                           zFract="0.66569125"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10622"
                           xFract="0.80394075"
                           y3="1.65103"
                           yFract="0.1867843"
                           z3="7.08514"
                           zFract="0.85625925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50518"
                           xFract="0.62281192"
                           y3="3.30978"
                           yFract="0.37444197"
                           z3="8.08259"
                           zFract="0.97680391"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4859"
                           xFract="0.8468947"
                           y3="4.34841"
                           yFract="0.49194424"
                           z3="1.24595"
                           zFract="0.15057659"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81722"
                           xFract="0.65811362"
                           y3="3.16895"
                           yFract="0.35850959"
                           z3="2.77385"
                           zFract="0.33522763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.42782"
                           xFract="0.84032399"
                           y3="4.47745"
                           yFract="0.50654279"
                           z3="4.33374"
                           zFract="0.52374476"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67222"
                           xFract="0.64170949"
                           y3="3.09789"
                           yFract="0.35047043"
                           z3="5.57402"
                           zFract="0.67363611"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50338"
                           xFract="0.84887225"
                           y3="4.28143"
                           yFract="0.48436666"
                           z3="6.6907"
                           zFract="0.80859006"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82933"
                           xFract="0.65948365"
                           y3="5.63683"
                           yFract="0.63770575"
                           z3="8.15835"
                           zFract="0.98595972"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36901"
                           xFract="0.8336707"
                           y3="7.05963"
                           yFract="0.79866993"
                           z3="1.54719"
                           zFract="0.1869823"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17868"
                           xFract="0.69900631"
                           y3="5.68405"
                           yFract="0.64304784"
                           z3="2.8659"
                           zFract="0.34635214"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3810"
                           xFract="0.83502715"
                           y3="7.55228"
                           yFract="0.8544044"
                           z3="4.18186"
                           zFract="0.50538963"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07891"
                           xFract="0.68771913"
                           y3="5.78896"
                           yFract="0.65491652"
                           z3="5.73571"
                           zFract="0.69317681"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38087"
                           xFract="0.83501245"
                           y3="7.38862"
                           yFract="0.83588922"
                           z3="7.08202"
                           zFract="0.85588219"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a54" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;s2;s2s4s8;s9;;s7s10;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s3s20;s32s34s37;s3s11s22;s5s34s36;s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s5s34s39s41s50s51;s28s30s34s36s46s48s49s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.729">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60361"
                           xFract="0.97334345"
                           y3="0.07119"
                           yFract="0.00805387"
                           z3="0.06348"
                           zFract="0.00767174"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51869"
                           xFract="0.17181241"
                           y3="1.60302"
                           yFract="0.18135283"
                           z3="1.32969"
                           zFract="0.1606968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.42891"
                           xFract="0.95357929"
                           y3="0.2464"
                           yFract="0.02787572"
                           z3="2.44913"
                           zFract="0.2959843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33887"
                           xFract="0.15146902"
                           y3="1.2659"
                           yFract="0.14321378"
                           z3="4.03694"
                           zFract="0.48787564"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64445"
                           xFract="0.97796376"
                           y3="8.83002"
                           yFract="0.99895766"
                           z3="5.67073"
                           zFract="0.68532379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60604"
                           xFract="0.18169449"
                           y3="1.29717"
                           yFract="0.14675141"
                           z3="6.70888"
                           zFract="0.81078716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19334"
                           xFract="0.02187294"
                           y3="2.93267"
                           yFract="0.33177877"
                           z3="8.23511"
                           zFract="0.99523638"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76776"
                           xFract="0.19999019"
                           y3="4.14208"
                           yFract="0.46860172"
                           z3="1.31965"
                           zFract="0.15948344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11661"
                           xFract="0.01319232"
                           y3="2.97495"
                           yFract="0.33656199"
                           z3="3.0208"
                           zFract="0.36507224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46435"
                           xFract="0.16566482"
                           y3="4.15448"
                           yFract="0.47000455"
                           z3="4.50895"
                           zFract="0.54491939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.69722"
                           xFract="0.98393373"
                           y3="2.59478"
                           yFract="0.2935526"
                           z3="5.51915"
                           zFract="0.66700492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49431"
                           xFract="0.16905425"
                           y3="4.41232"
                           yFract="0.4991745"
                           z3="6.74894"
                           zFract="0.81562853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14822"
                           xFract="0.01676842"
                           y3="5.79674"
                           yFract="0.65579668"
                           z3="8.21043"
                           zFract="0.99225373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32985"
                           xFract="0.15044857"
                           y3="7.53139"
                           yFract="0.85204107"
                           z3="1.42091"
                           zFract="0.171721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17482"
                           xFract="0.01977773"
                           y3="5.52406"
                           yFract="0.62494785"
                           z3="2.6744"
                           zFract="0.32320882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06212"
                           xFract="0.12015974"
                           y3="7.62331"
                           yFract="0.86244017"
                           z3="3.99138"
                           zFract="0.48236958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15466"
                           xFract="0.01749699"
                           y3="6.03909"
                           yFract="0.68321422"
                           z3="5.59721"
                           zFract="0.67643869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64192"
                           xFract="0.18575366"
                           y3="7.5195"
                           yFract="0.85069593"
                           z3="7.01497"
                           zFract="0.84777901"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21454"
                           xFract="0.36366728"
                           y3="0.15737"
                           yFract="0.01780358"
                           z3="8.16293"
                           zFract="0.98651323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4510"
                           xFract="0.50355045"
                           y3="1.94661"
                           yFract="0.22022385"
                           z3="1.46723"
                           zFract="0.1773189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05952"
                           xFract="0.34612956"
                           y3="0.15351"
                           yFract="0.01736689"
                           z3="2.62854"
                           zFract="0.31766651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64582"
                           xFract="0.52559082"
                           y3="1.3939"
                           yFract="0.15769467"
                           z3="3.99857"
                           zFract="0.48323852"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0885"
                           xFract="0.34940812"
                           y3="8.4320"
                           yFract="0.95392887"
                           z3="5.15611"
                           zFract="0.62313051"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71381"
                           xFract="0.53328267"
                           y3="1.20473"
                           yFract="0.13629349"
                           z3="6.90319"
                           zFract="0.83427008"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14503"
                           xFract="0.35580348"
                           y3="2.81466"
                           yFract="0.31842806"
                           z3="7.8751"
                           zFract="0.95172815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22706"
                           xFract="0.47821567"
                           y3="4.55124"
                           yFract="0.5148908"
                           z3="1.52546"
                           zFract="0.18435616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98979"
                           xFract="0.33824087"
                           y3="3.03601"
                           yFract="0.34346983"
                           z3="2.98466"
                           zFract="0.36070462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42139"
                           xFract="0.50020061"
                           y3="4.63407"
                           yFract="0.52426152"
                           z3="3.98091"
                           zFract="0.48110426"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22183"
                           xFract="0.36449201"
                           y3="2.70447"
                           yFract="0.30596205"
                           z3="5.47787"
                           zFract="0.66201611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10423"
                           xFract="0.46431967"
                           y3="4.78108"
                           yFract="0.54089305"
                           z3="6.8447"
                           zFract="0.82720139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80735"
                           xFract="0.31760107"
                           y3="6.16981"
                           yFract="0.69800283"
                           z3="0.12613"
                           zFract="0.01524317"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34183"
                           xFract="0.49119983"
                           y3="7.10337"
                           yFract="0.80361832"
                           z3="1.59749"
                           zFract="0.19306119"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66628"
                           xFract="0.30164154"
                           y3="6.12535"
                           yFract="0.69297298"
                           z3="3.05815"
                           zFract="0.36958609"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.75783"
                           xFract="0.53826274"
                           y3="7.16134"
                           yFract="0.81017658"
                           z3="4.13256"
                           zFract="0.49943159"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84559"
                           xFract="0.32192723"
                           y3="5.92581"
                           yFract="0.67039863"
                           z3="5.2521"
                           zFract="0.63473117"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46086"
                           xFract="0.50466593"
                           y3="7.29177"
                           yFract="0.82493239"
                           z3="6.96458"
                           zFract="0.84168923"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89096"
                           xFract="0.66645598"
                           y3="8.81293"
                           yFract="0.99702423"
                           z3="0.24983"
                           zFract="0.03019266"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07415"
                           xFract="0.80031261"
                           y3="1.86488"
                           yFract="0.21097757"
                           z3="1.35035"
                           zFract="0.16319362"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95186"
                           xFract="0.67334571"
                           y3="8.69244"
                           yFract="0.98339296"
                           z3="2.62095"
                           zFract="0.31674924"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.9780"
                           xFract="0.78943497"
                           y3="1.49008"
                           yFract="0.1685757"
                           z3="4.08394"
                           zFract="0.49355572"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0553"
                           xFract="0.68504809"
                           y3="8.64522"
                           yFract="0.97805087"
                           z3="5.52066"
                           zFract="0.66718741"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10582"
                           xFract="0.8038955"
                           y3="1.65981"
                           yFract="0.18777759"
                           z3="7.09386"
                           zFract="0.85731309"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50342"
                           xFract="0.62261281"
                           y3="3.31273"
                           yFract="0.37477571"
                           z3="8.08977"
                           zFract="0.97767163"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49299"
                           xFract="0.84769681"
                           y3="4.3417"
                           yFract="0.49118512"
                           z3="1.24025"
                           zFract="0.14988773"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80483"
                           xFract="0.65671192"
                           y3="3.16288"
                           yFract="0.35782288"
                           z3="2.78284"
                           zFract="0.3363141"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43979"
                           xFract="0.84167818"
                           y3="4.47824"
                           yFract="0.50663216"
                           z3="4.32279"
                           zFract="0.52242142"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67675"
                           xFract="0.64222198"
                           y3="3.0991"
                           yFract="0.35060732"
                           z3="5.57023"
                           zFract="0.67317808"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50228"
                           xFract="0.8487478"
                           y3="4.28426"
                           yFract="0.48468682"
                           z3="6.69374"
                           zFract="0.80895745"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82828"
                           xFract="0.65936486"
                           y3="5.63205"
                           yFract="0.63716498"
                           z3="8.14576"
                           zFract="0.98443818"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37507"
                           xFract="0.83435628"
                           y3="7.05932"
                           yFract="0.79863486"
                           z3="1.54686"
                           zFract="0.18694241"/>
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                           id="a51"
                           x3="6.1846"
                           xFract="0.69967605"
                           y3="5.69345"
                           yFract="0.64411128"
                           z3="2.87248"
                           zFract="0.34714735"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37182"
                           xFract="0.8339886"
                           y3="7.54141"
                           yFract="0.85317466"
                           z3="4.17441"
                           zFract="0.50448928"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08519"
                           xFract="0.6884296"
                           y3="5.78311"
                           yFract="0.65425469"
                           z3="5.72807"
                           zFract="0.69225349"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37052"
                           xFract="0.83384153"
                           y3="7.37917"
                           yFract="0.83482012"
                           z3="7.08023"
                           zFract="0.85566586"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
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                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.730">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.59547"
                           xFract="0.97242255"
                           y3="0.07243"
                           yFract="0.00819415"
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                     <atom elementType="Cu"
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                           y3="1.62131"
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                           z3="1.32303"
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                     <atom elementType="Cu"
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                           xFract="0.95273985"
                           y3="0.24219"
                           yFract="0.02739943"
                           z3="2.43788"
                           zFract="0.29462471"/>
                     <atom elementType="Cu"
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                           yFract="0.14421273"
                           z3="4.0413"
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                     <atom elementType="Cu"
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                           x3="8.64629"
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                           y3="0.01354"
                           yFract="0.00153181"
                           z3="5.68623"
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                     <atom elementType="Cu"
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                           xFract="0.1832591"
                           y3="1.29563"
                           yFract="0.14657719"
                           z3="6.70823"
                           zFract="0.81070861"/>
                     <atom elementType="Cu"
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                           xFract="0.02199965"
                           y3="2.91864"
                           yFract="0.33019153"
                           z3="8.24659"
                           zFract="0.99662377"/>
                     <atom elementType="Cu"
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                           x3="1.76517"
                           xFract="0.19969718"
                           y3="4.14161"
                           yFract="0.46854855"
                           z3="1.32751"
                           zFract="0.16043335"/>
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                           xFract="0.01386206"
                           y3="2.9784"
                           yFract="0.33695229"
                           z3="3.01104"
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                     <atom elementType="Cu"
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                           x3="1.47677"
                           xFract="0.16706992"
                           y3="4.14557"
                           yFract="0.46899655"
                           z3="4.48568"
                           zFract="0.54210714"/>
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                           x3="8.70351"
                           xFract="0.98464533"
                           y3="2.59104"
                           yFract="0.29312949"
                           z3="5.52442"
                           zFract="0.66764181"/>
                     <atom elementType="Cu"
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                           y3="4.42783"
                           yFract="0.50092918"
                           z3="6.75473"
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                           yFract="0.65516541"
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                           zFract="0.99133888"/>
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                           xFract="0.15042707"
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                           yFract="0.85299478"
                           z3="1.4126"
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                           y3="5.53272"
                           yFract="0.62592758"
                           z3="2.68493"
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                           y3="0.15608"
                           yFract="0.01765764"
                           z3="8.16736"
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                           y3="1.94031"
                           yFract="0.21951111"
                           z3="1.47931"
                           zFract="0.17877881"/>
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                           y3="0.15616"
                           yFract="0.01766669"
                           z3="2.63536"
                           zFract="0.31849072"/>
                     <atom elementType="Cu"
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                           xFract="0.52480342"
                           y3="1.4071"
                           yFract="0.15918801"
                           z3="3.99442"
                           zFract="0.48273698"/>
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                           xFract="0.3487678"
                           y3="8.43286"
                           yFract="0.95402616"
                           z3="5.15434"
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                           yFract="0.13723814"
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                           zFract="0.95366059"/>
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                           zFract="0.66126078"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;s2;s2s4s8;s9;s5;s7s10;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s19s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.731">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58807"
                           xFract="0.97158538"
                           y3="0.07446"
                           yFract="0.00842381"
                           z3="0.05895"
                           zFract="0.00712427"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53285"
                           xFract="0.17341436"
                           y3="1.63862"
                           yFract="0.18538033"
                           z3="1.31684"
                           zFract="0.15914385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.41515"
                           xFract="0.95202259"
                           y3="0.23808"
                           yFract="0.02693446"
                           z3="2.42776"
                           zFract="0.29340168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34682"
                           xFract="0.15236842"
                           y3="1.28323"
                           yFract="0.14517435"
                           z3="4.04624"
                           zFract="0.48899957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64831"
                           xFract="0.97840045"
                           y3="0.03714"
                           yFract="0.00420172"
                           z3="5.7020"
                           zFract="0.68910286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6335"
                           xFract="0.18480109"
                           y3="1.29392"
                           yFract="0.14638373"
                           z3="6.70781"
                           zFract="0.81065785"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19469"
                           xFract="0.02202567"
                           y3="2.90438"
                           yFract="0.32857826"
                           z3="8.25697"
                           zFract="0.99787823"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76206"
                           xFract="0.19934534"
                           y3="4.14222"
                           yFract="0.46861756"
                           z3="1.33501"
                           zFract="0.16133974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12713"
                           xFract="0.01438247"
                           y3="2.98154"
                           yFract="0.33730753"
                           z3="2.99939"
                           zFract="0.36248478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48905"
                           xFract="0.16845918"
                           y3="4.13722"
                           yFract="0.4680519"
                           z3="4.46115"
                           zFract="0.53914262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71021"
                           xFract="0.98540332"
                           y3="2.58742"
                           yFract="0.29271995"
                           z3="5.52973"
                           zFract="0.66828354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46637"
                           xFract="0.16589334"
                           y3="4.44264"
                           yFract="0.50260467"
                           z3="6.76203"
                           zFract="0.81721049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11968"
                           xFract="0.01353964"
                           y3="5.78592"
                           yFract="0.65457259"
                           z3="8.19582"
                           zFract="0.99048807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32936"
                           xFract="0.15039313"
                           y3="7.54864"
                           yFract="0.8539926"
                           z3="1.40435"
                           zFract="0.16971968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17836"
                           xFract="0.02017822"
                           y3="5.54218"
                           yFract="0.6269978"
                           z3="2.69595"
                           zFract="0.3258132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06171"
                           xFract="0.12011336"
                           y3="7.60956"
                           yFract="0.8608846"
                           z3="3.99313"
                           zFract="0.48258108"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15455"
                           xFract="0.01748455"
                           y3="6.05875"
                           yFract="0.68543839"
                           z3="5.63206"
                           zFract="0.68065041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63769"
                           xFract="0.18527511"
                           y3="7.52708"
                           yFract="0.85155347"
                           z3="7.02651"
                           zFract="0.84917365"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20443"
                           xFract="0.36252352"
                           y3="0.15395"
                           yFract="0.01741667"
                           z3="8.17419"
                           zFract="0.98787403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46449"
                           xFract="0.5050766"
                           y3="1.93145"
                           yFract="0.21850877"
                           z3="1.49031"
                           zFract="0.18010819"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03111"
                           xFract="0.34291548"
                           y3="0.15809"
                           yFract="0.01788503"
                           z3="2.64212"
                           zFract="0.31930769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63082"
                           xFract="0.52389384"
                           y3="1.41968"
                           yFract="0.16061121"
                           z3="3.99102"
                           zFract="0.48232608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0769"
                           xFract="0.34809579"
                           y3="8.43518"
                           yFract="0.95428863"
                           z3="5.15322"
                           zFract="0.62278124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69065"
                           xFract="0.53066253"
                           y3="1.22237"
                           yFract="0.13828914"
                           z3="6.90823"
                           zFract="0.83487917"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18125"
                           xFract="0.35990112"
                           y3="2.84159"
                           yFract="0.32147471"
                           z3="7.9082"
                           zFract="0.95572838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21858"
                           xFract="0.47725631"
                           y3="4.5660"
                           yFract="0.51656063"
                           z3="1.52444"
                           zFract="0.18423289"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0042"
                           xFract="0.3398711"
                           y3="3.03267"
                           yFract="0.34309197"
                           z3="3.00716"
                           zFract="0.36342381"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41836"
                           xFract="0.49985782"
                           y3="4.63664"
                           yFract="0.52455227"
                           z3="3.98192"
                           zFract="0.48122632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20242"
                           xFract="0.36229612"
                           y3="2.70701"
                           yFract="0.3062494"
                           z3="5.46517"
                           zFract="0.66048128"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.10974"
                           xFract="0.46494303"
                           y3="4.74401"
                           yFract="0.53669925"
                           z3="6.87328"
                           zFract="0.83065537"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81039"
                           xFract="0.31794499"
                           y3="6.1217"
                           yFract="0.69256005"
                           z3="0.10475"
                           zFract="0.01265933"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.33896"
                           xFract="0.49087514"
                           y3="7.11135"
                           yFract="0.80452112"
                           z3="1.56595"
                           zFract="0.1892495"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6719"
                           xFract="0.30227734"
                           y3="6.15733"
                           yFract="0.69659094"
                           z3="3.03674"
                           zFract="0.36699864"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.77907"
                           xFract="0.54066566"
                           y3="7.15074"
                           yFract="0.80897738"
                           z3="4.09867"
                           zFract="0.49533589"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84595"
                           xFract="0.32196796"
                           y3="5.91765"
                           yFract="0.66947547"
                           z3="5.2493"
                           zFract="0.63439278"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4321"
                           xFract="0.50141225"
                           y3="7.2750"
                           yFract="0.82303516"
                           z3="6.94357"
                           zFract="0.83915011"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93266"
                           xFract="0.67117358"
                           y3="8.7992"
                           yFract="0.99547093"
                           z3="0.24755"
                           zFract="0.02991712"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.05028"
                           xFract="0.79761215"
                           y3="1.83696"
                           yFract="0.20781892"
                           z3="1.34193"
                           zFract="0.16217604"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94881"
                           xFract="0.67300066"
                           y3="8.68827"
                           yFract="0.9829212"
                           z3="2.62307"
                           zFract="0.31700544"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.98263"
                           xFract="0.78995877"
                           y3="1.48857"
                           yFract="0.16840487"
                           z3="4.08471"
                           zFract="0.49364878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04595"
                           xFract="0.6839903"
                           y3="8.62572"
                           yFract="0.97584479"
                           z3="5.55012"
                           zFract="0.67074773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10633"
                           xFract="0.80395319"
                           y3="1.67658"
                           yFract="0.18967482"
                           z3="7.11073"
                           zFract="0.85935187"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50459"
                           xFract="0.62274517"
                           y3="3.31582"
                           yFract="0.37512529"
                           z3="8.10479"
                           zFract="0.97948684"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5058"
                           xFract="0.84914603"
                           y3="4.32737"
                           yFract="0.48956394"
                           z3="1.22871"
                           zFract="0.14849309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7839"
                           xFract="0.65434407"
                           y3="3.15482"
                           yFract="0.35691104"
                           z3="2.8041"
                           zFract="0.33888343"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46739"
                           xFract="0.84480063"
                           y3="4.47584"
                           yFract="0.50636065"
                           z3="4.29963"
                           zFract="0.51962247"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.68628"
                           xFract="0.64330012"
                           y3="3.10198"
                           yFract="0.35093314"
                           z3="5.56133"
                           zFract="0.67210249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50292"
                           xFract="0.84882021"
                           y3="4.28892"
                           yFract="0.48521402"
                           z3="6.70681"
                           zFract="0.810537"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.82967"
                           xFract="0.65952212"
                           y3="5.62724"
                           yFract="0.63662081"
                           z3="8.12543"
                           zFract="0.98198124"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39045"
                           xFract="0.83609625"
                           y3="7.06018"
                           yFract="0.79873215"
                           z3="1.54033"
                           zFract="0.18615325"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19407"
                           xFract="0.70074741"
                           y3="5.71265"
                           yFract="0.64628341"
                           z3="2.88326"
                           zFract="0.34845014"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35797"
                           xFract="0.83242173"
                           y3="7.51213"
                           yFract="0.84986215"
                           z3="4.15477"
                           zFract="0.50211573"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09427"
                           xFract="0.68945684"
                           y3="5.77528"
                           yFract="0.65336887"
                           z3="5.7092"
                           zFract="0.689973"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34883"
                           xFract="0.8313877"
                           y3="7.35674"
                           yFract="0.83228257"
                           z3="7.0776"
                           zFract="0.85534802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;s2;s2s4s8;s9;s5;s7s10;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.732">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58146"
                           xFract="0.97083757"
                           y3="0.07726"
                           yFract="0.00874058"
                           z3="0.05612"
                           zFract="0.00678226"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54113"
                           xFract="0.17435109"
                           y3="1.65473"
                           yFract="0.18720288"
                           z3="1.31126"
                           zFract="0.15846949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.40999"
                           xFract="0.95143883"
                           y3="0.23411"
                           yFract="0.02648533"
                           z3="2.41892"
                           zFract="0.29233334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35202"
                           xFract="0.1529567"
                           y3="1.29135"
                           yFract="0.14609298"
                           z3="4.05172"
                           zFract="0.48966184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65036"
                           xFract="0.97863237"
                           y3="0.06128"
                           yFract="0.00693273"
                           z3="5.71782"
                           zFract="0.69101475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64696"
                           xFract="0.18632385"
                           y3="1.29213"
                           yFract="0.14618123"
                           z3="6.70771"
                           zFract="0.81064576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19396"
                           xFract="0.02194308"
                           y3="2.89003"
                           yFract="0.32695482"
                           z3="8.26608"
                           zFract="0.99897919"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75842"
                           xFract="0.19893354"
                           y3="4.14393"
                           yFract="0.46881101"
                           z3="1.34215"
                           zFract="0.16220263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13033"
                           xFract="0.01474449"
                           y3="2.98427"
                           yFract="0.33761638"
                           z3="2.98586"
                           zFract="0.36084964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50106"
                           xFract="0.16981789"
                           y3="4.12965"
                           yFract="0.46719549"
                           z3="4.4358"
                           zFract="0.536079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7173"
                           xFract="0.98620542"
                           y3="2.58404"
                           yFract="0.29233757"
                           z3="5.53505"
                           zFract="0.66892648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4537"
                           xFract="0.16445996"
                           y3="4.4565"
                           yFract="0.50417268"
                           z3="6.77055"
                           zFract="0.81824016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10544"
                           xFract="0.01192864"
                           y3="5.78112"
                           yFract="0.65402956"
                           z3="8.18944"
                           zFract="0.98971703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32898"
                           xFract="0.15035014"
                           y3="7.55775"
                           yFract="0.85502323"
                           z3="1.39612"
                           zFract="0.16872506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18059"
                           xFract="0.0204305"
                           y3="5.55244"
                           yFract="0.62815854"
                           z3="2.70733"
                           zFract="0.3271885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06139"
                           xFract="0.12007715"
                           y3="7.60316"
                           yFract="0.86016056"
                           z3="3.99344"
                           zFract="0.48261854"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15348"
                           xFract="0.0173635"
                           y3="6.06912"
                           yFract="0.68661157"
                           z3="5.64889"
                           zFract="0.68268437"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63376"
                           xFract="0.18483051"
                           y3="7.53199"
                           yFract="0.85210895"
                           z3="7.03077"
                           zFract="0.84968848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19771"
                           xFract="0.36176327"
                           y3="0.15095"
                           yFract="0.01707727"
                           z3="8.18341"
                           zFract="0.98898829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47007"
                           xFract="0.50570788"
                           y3="1.9200"
                           yFract="0.2172134"
                           z3="1.50011"
                           zFract="0.18129254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01695"
                           xFract="0.34131353"
                           y3="0.15927"
                           yFract="0.01801853"
                           z3="2.64877"
                           zFract="0.32011136"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62182"
                           xFract="0.52287565"
                           y3="1.43141"
                           yFract="0.16193825"
                           z3="3.98845"
                           zFract="0.48201549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07078"
                           xFract="0.34740343"
                           y3="8.43889"
                           yFract="0.95470835"
                           z3="5.1527"
                           zFract="0.6227184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67925"
                           xFract="0.52937282"
                           y3="1.2325"
                           yFract="0.13943517"
                           z3="6.90827"
                           zFract="0.83488401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.19697"
                           xFract="0.36167955"
                           y3="2.85495"
                           yFract="0.32298615"
                           z3="7.92636"
                           zFract="0.95792307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21427"
                           xFract="0.47676872"
                           y3="4.57419"
                           yFract="0.51748718"
                           z3="1.52298"
                           zFract="0.18405645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01045"
                           xFract="0.34057817"
                           y3="3.02902"
                           yFract="0.34267903"
                           z3="3.01855"
                           zFract="0.36480032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41629"
                           xFract="0.49962364"
                           y3="4.6381"
                           yFract="0.52471744"
                           z3="3.98522"
                           zFract="0.48162513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19215"
                           xFract="0.36113425"
                           y3="2.70876"
                           yFract="0.30644739"
                           z3="5.45874"
                           zFract="0.6597042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11146"
                           xFract="0.46513762"
                           y3="4.7249"
                           yFract="0.5345373"
                           z3="6.88573"
                           zFract="0.83215999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81155"
                           xFract="0.31807622"
                           y3="6.09523"
                           yFract="0.68956545"
                           z3="0.09467"
                           zFract="0.01144114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3392"
                           xFract="0.49090229"
                           y3="7.1164"
                           yFract="0.80509243"
                           z3="1.54952"
                           zFract="0.18726388"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67447"
                           xFract="0.30256809"
                           y3="6.17247"
                           yFract="0.69830376"
                           z3="3.02237"
                           zFract="0.36526198"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.78871"
                           xFract="0.54175625"
                           y3="7.14554"
                           yFract="0.8083891"
                           z3="4.08157"
                           zFract="0.4932693"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84539"
                           xFract="0.32190461"
                           y3="5.91548"
                           yFract="0.66922997"
                           z3="5.25137"
                           zFract="0.63464295"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41791"
                           xFract="0.49980691"
                           y3="7.26707"
                           yFract="0.82213803"
                           z3="6.93243"
                           zFract="0.83780381"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95318"
                           xFract="0.67349505"
                           y3="8.79109"
                           yFract="0.99455343"
                           z3="0.24597"
                           zFract="0.02972617"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.03921"
                           xFract="0.79635977"
                           y3="1.82303"
                           yFract="0.206243"
                           z3="1.33689"
                           zFract="0.16156695"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94594"
                           xFract="0.67267597"
                           y3="8.68713"
                           yFract="0.98279223"
                           z3="2.62405"
                           zFract="0.31712388"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.98786"
                           xFract="0.79055045"
                           y3="1.48833"
                           yFract="0.16837772"
                           z3="4.08564"
                           zFract="0.49376117"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03913"
                           xFract="0.68321874"
                           y3="8.61791"
                           yFract="0.97496123"
                           z3="5.56676"
                           zFract="0.67275872"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10709"
                           xFract="0.80403917"
                           y3="1.68456"
                           yFract="0.19057761"
                           z3="7.11869"
                           zFract="0.86031386"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50781"
                           xFract="0.62310946"
                           y3="3.31579"
                           yFract="0.37512189"
                           z3="8.11276"
                           zFract="0.98045004"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51137"
                           xFract="0.84977617"
                           y3="4.31982"
                           yFract="0.4887098"
                           z3="1.22315"
                           zFract="0.14782114"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77578"
                           xFract="0.65342544"
                           y3="3.15308"
                           yFract="0.35671419"
                           z3="2.81617"
                           zFract="0.34034213"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48295"
                           xFract="0.84656096"
                           y3="4.4726"
                           yFract="0.5059941"
                           z3="4.28776"
                           zFract="0.51818795"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.69123"
                           xFract="0.64386013"
                           y3="3.10365"
                           yFract="0.35112207"
                           z3="5.55629"
                           zFract="0.67149339"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50468"
                           xFract="0.84901932"
                           y3="4.29061"
                           yFract="0.48540521"
                           z3="6.71657"
                           zFract="0.81171652"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83218"
                           xFract="0.65980608"
                           y3="5.62735"
                           yFract="0.63663326"
                           z3="8.11785"
                           zFract="0.98106518"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39968"
                           xFract="0.83714046"
                           y3="7.06121"
                           yFract="0.79884868"
                           z3="1.53411"
                           zFract="0.18540154"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19765"
                           xFract="0.70115242"
                           y3="5.72203"
                           yFract="0.64734459"
                           z3="2.88719"
                           zFract="0.34892509"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35351"
                           xFract="0.83191716"
                           y3="7.49437"
                           yFract="0.84785293"
                           z3="4.14323"
                           zFract="0.50072109"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09692"
                           xFract="0.68975664"
                           y3="5.77319"
                           yFract="0.65313242"
                           z3="5.69796"
                           zFract="0.68861461"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33779"
                           xFract="0.83013872"
                           y3="7.34395"
                           yFract="0.83083561"
                           z3="7.07677"
                           zFract="0.85524771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;s2;s2s4s8;s9;s5;s7s10;s12;;s8s9s10s14;s14s15;s10s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.733">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57567"
                           xFract="0.97018254"
                           y3="0.08079"
                           yFract="0.00913993"
                           z3="0.05283"
                           zFract="0.00638466"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55035"
                           xFract="0.17539417"
                           y3="1.66945"
                           yFract="0.18886819"
                           z3="1.30641"
                           zFract="0.15788335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4061"
                           xFract="0.95099875"
                           y3="0.23033"
                           yFract="0.02605769"
                           z3="2.41147"
                           zFract="0.29143298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35792"
                           xFract="0.15362418"
                           y3="1.29904"
                           yFract="0.14696297"
                           z3="4.0577"
                           zFract="0.49038454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65228"
                           xFract="0.97884958"
                           y3="0.08564"
                           yFract="0.00968862"
                           z3="5.73352"
                           zFract="0.69291214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66028"
                           xFract="0.18783077"
                           y3="1.29032"
                           yFract="0.14597646"
                           z3="6.70797"
                           zFract="0.81067719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19222"
                           xFract="0.02174623"
                           y3="2.87572"
                           yFract="0.3253359"
                           z3="8.27377"
                           zFract="0.99990855"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75427"
                           xFract="0.19846404"
                           y3="4.14675"
                           yFract="0.46913004"
                           z3="1.34897"
                           zFract="0.16302685"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13207"
                           xFract="0.01494134"
                           y3="2.9865"
                           yFract="0.33786866"
                           z3="2.97048"
                           zFract="0.35899093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51267"
                           xFract="0.17113135"
                           y3="4.12309"
                           yFract="0.46645334"
                           z3="4.41008"
                           zFract="0.53297067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.72477"
                           xFract="0.98705052"
                           y3="2.58106"
                           yFract="0.29200043"
                           z3="5.54036"
                           zFract="0.66956821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44208"
                           xFract="0.16314537"
                           y3="4.46919"
                           yFract="0.50560832"
                           z3="6.78001"
                           zFract="0.81938342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09129"
                           xFract="0.01032782"
                           y3="5.77688"
                           yFract="0.65354988"
                           z3="8.18386"
                           zFract="0.98904267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32858"
                           xFract="0.15030489"
                           y3="7.56706"
                           yFract="0.85607649"
                           z3="1.38788"
                           zFract="0.16772923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18311"
                           xFract="0.0207156"
                           y3="5.56345"
                           yFract="0.62940412"
                           z3="2.71895"
                           zFract="0.32859281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06089"
                           xFract="0.12002059"
                           y3="7.59726"
                           yFract="0.85949308"
                           z3="3.99346"
                           zFract="0.48262096"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15172"
                           xFract="0.01716438"
                           y3="6.0798"
                           yFract="0.68781982"
                           z3="5.66505"
                           zFract="0.68463735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62869"
                           xFract="0.18425693"
                           y3="7.53754"
                           yFract="0.85273684"
                           z3="7.03411"
                           zFract="0.85009213"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19005"
                           xFract="0.36089668"
                           y3="0.14713"
                           yFract="0.01664511"
                           z3="8.19498"
                           zFract="0.99038656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47482"
                           xFract="0.50624525"
                           y3="1.90597"
                           yFract="0.21562616"
                           z3="1.50864"
                           zFract="0.18232342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00291"
                           xFract="0.33972516"
                           y3="0.15966"
                           yFract="0.01806265"
                           z3="2.65525"
                           zFract="0.32089449"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61203"
                           xFract="0.52176809"
                           y3="1.44207"
                           yFract="0.16314424"
                           z3="3.98684"
                           zFract="0.48182091"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0646"
                           xFract="0.34670427"
                           y3="8.44389"
                           yFract="0.95527401"
                           z3="5.15273"
                           zFract="0.62272202"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.66806"
                           xFract="0.52810688"
                           y3="1.24332"
                           yFract="0.14065926"
                           z3="6.90679"
                           zFract="0.83470515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.21074"
                           xFract="0.36323738"
                           y3="2.86799"
                           yFract="0.32446139"
                           z3="7.94547"
                           zFract="0.96023257"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21001"
                           xFract="0.47628677"
                           y3="4.5828"
                           yFract="0.51846124"
                           z3="1.5210"
                           zFract="0.18381716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01613"
                           xFract="0.34122076"
                           y3="3.02404"
                           yFract="0.34211564"
                           z3="3.02961"
                           zFract="0.36613695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41384"
                           xFract="0.49934646"
                           y3="4.63979"
                           yFract="0.52490864"
                           z3="3.99034"
                           zFract="0.4822439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18161"
                           xFract="0.35994184"
                           y3="2.71086"
                           yFract="0.30668496"
                           z3="5.45254"
                           zFract="0.65895491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11251"
                           xFract="0.4652564"
                           y3="4.70571"
                           yFract="0.5323663"
                           z3="6.89652"
                           zFract="0.83346399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81227"
                           xFract="0.31815768"
                           y3="6.06747"
                           yFract="0.6864249"
                           z3="0.08504"
                           zFract="0.01027733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34052"
                           xFract="0.49105163"
                           y3="7.12219"
                           yFract="0.80574747"
                           z3="1.53263"
                           zFract="0.18522268"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67695"
                           xFract="0.30284866"
                           y3="6.18696"
                           yFract="0.69994304"
                           z3="3.00582"
                           zFract="0.36326187"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.79736"
                           xFract="0.54273484"
                           y3="7.14063"
                           yFract="0.80783362"
                           z3="4.06466"
                           zFract="0.49122568"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84434"
                           xFract="0.32178582"
                           y3="5.91456"
                           yFract="0.66912589"
                           z3="5.25558"
                           zFract="0.63515174"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40389"
                           xFract="0.4982208"
                           y3="7.25947"
                           yFract="0.82127822"
                           z3="6.92096"
                           zFract="0.83641763"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97316"
                           xFract="0.67575543"
                           y3="8.78218"
                           yFract="0.99354542"
                           z3="0.24394"
                           zFract="0.02948084"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.02872"
                           xFract="0.79517302"
                           y3="1.80937"
                           yFract="0.20469761"
                           z3="1.3315"
                           zFract="0.16091555"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94219"
                           xFract="0.67225173"
                           y3="8.68668"
                           yFract="0.98274132"
                           z3="2.62496"
                           zFract="0.31723386"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.99491"
                           xFract="0.79134803"
                           y3="1.48833"
                           yFract="0.16837772"
                           z3="4.08697"
                           zFract="0.49392191"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03106"
                           xFract="0.68230577"
                           y3="8.6114"
                           yFract="0.97422474"
                           z3="5.58429"
                           zFract="0.67487727"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10809"
                           xFract="0.80415231"
                           y3="1.69228"
                           yFract="0.19145099"
                           z3="7.1262"
                           zFract="0.86122147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51293"
                           xFract="0.62368869"
                           y3="3.31463"
                           yFract="0.37499066"
                           z3="8.12113"
                           zFract="0.98146158"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51629"
                           xFract="0.85033278"
                           y3="4.31207"
                           yFract="0.48783302"
                           z3="1.2179"
                           zFract="0.14718667"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76943"
                           xFract="0.65270705"
                           y3="3.15299"
                           yFract="0.35670401"
                           z3="2.82899"
                           zFract="0.34189146"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49957"
                           xFract="0.84844121"
                           y3="4.46802"
                           yFract="0.50547596"
                           z3="4.27596"
                           zFract="0.51676188"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.69631"
                           xFract="0.64443484"
                           y3="3.10547"
                           yFract="0.35132797"
                           z3="5.55093"
                           zFract="0.67084562"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50735"
                           xFract="0.84932138"
                           y3="4.29182"
                           yFract="0.4855421"
                           z3="6.72824"
                           zFract="0.81312687"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83587"
                           xFract="0.66022354"
                           y3="5.62915"
                           yFract="0.63683689"
                           z3="8.11206"
                           zFract="0.98036544"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40983"
                           xFract="0.83828875"
                           y3="7.06255"
                           yFract="0.79900028"
                           z3="1.52596"
                           zFract="0.18441659"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20051"
                           xFract="0.70147598"
                           y3="5.73096"
                           yFract="0.64835486"
                           z3="2.88995"
                           zFract="0.34925865"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35077"
                           xFract="0.83160717"
                           y3="7.4750"
                           yFract="0.84566156"
                           z3="4.13099"
                           zFract="0.49924185"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09829"
                           xFract="0.68991163"
                           y3="5.77219"
                           yFract="0.65301929"
                           z3="5.68554"
                           zFract="0.68711362"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32684"
                           xFract="0.82889993"
                           y3="7.33026"
                           yFract="0.82928684"
                           z3="7.07625"
                           zFract="0.85518487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s6;s2;s2s4s8;s9;s5;s7s10;s12;;s8s9s10s14;s14s15;s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s24;s8s20;s2s4s8s10s20s22s26;s26s27;s6s10s22s24s25s27;s12s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.734">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57073"
                           xFract="0.96962367"
                           y3="0.08499"
                           yFract="0.00961509"
                           z3="0.04903"
                           zFract="0.00592541"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56062"
                           xFract="0.17655603"
                           y3="1.68257"
                           yFract="0.19035248"
                           z3="1.30241"
                           zFract="0.15739994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.40354"
                           xFract="0.95070913"
                           y3="0.22678"
                           yFract="0.02565607"
                           z3="2.40552"
                           zFract="0.29071391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36441"
                           xFract="0.15435841"
                           y3="1.30629"
                           yFract="0.14778318"
                           z3="4.06415"
                           zFract="0.49116405"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65391"
                           xFract="0.97903399"
                           y3="0.1099"
                           yFract="0.0124332"
                           z3="5.74891"
                           zFract="0.69477207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6735"
                           xFract="0.18932637"
                           y3="1.28854"
                           yFract="0.14577508"
                           z3="6.70868"
                           zFract="0.81076299"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18942"
                           xFract="0.02142946"
                           y3="2.86159"
                           yFract="0.32373735"
                           z3="0.0054"
                           zFract="0.00065261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74961"
                           xFract="0.19793685"
                           y3="4.15069"
                           yFract="0.46957578"
                           z3="1.3555"
                           zFract="0.16381602"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13232"
                           xFract="0.01496962"
                           y3="2.98811"
                           yFract="0.3380508"
                           z3="2.9533"
                           zFract="0.35691467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52374"
                           xFract="0.17238373"
                           y3="4.11774"
                           yFract="0.46584809"
                           z3="4.38438"
                           zFract="0.52986475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73258"
                           xFract="0.98793408"
                           y3="2.57861"
                           yFract="0.29172326"
                           z3="5.54562"
                           zFract="0.67020389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4316"
                           xFract="0.16195974"
                           y3="4.4805"
                           yFract="0.50688784"
                           z3="6.79014"
                           zFract="0.82060766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0773"
                           xFract="0.0087451"
                           y3="5.77332"
                           yFract="0.65314713"
                           z3="8.17922"
                           zFract="0.98848192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32818"
                           xFract="0.15025964"
                           y3="7.57647"
                           yFract="0.85714106"
                           z3="1.37957"
                           zFract="0.16672494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18589"
                           xFract="0.0210301"
                           y3="5.57516"
                           yFract="0.6307289"
                           z3="2.73068"
                           zFract="0.33001042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06013"
                           xFract="0.11993461"
                           y3="7.59197"
                           yFract="0.85889461"
                           z3="3.99328"
                           zFract="0.48259921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14923"
                           xFract="0.01688269"
                           y3="6.09076"
                           yFract="0.68905975"
                           z3="5.68039"
                           zFract="0.68649123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6226"
                           xFract="0.18356795"
                           y3="7.54366"
                           yFract="0.8534292"
                           z3="7.03661"
                           zFract="0.85039426"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18165"
                           xFract="0.35994637"
                           y3="0.1425"
                           yFract="0.01612131"
                           z3="8.20879"
                           zFract="0.99205554"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47874"
                           xFract="0.50668873"
                           y3="1.88943"
                           yFract="0.21375496"
                           z3="1.51587"
                           zFract="0.18319719"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98907"
                           xFract="0.33815941"
                           y3="0.15924"
                           yFract="0.01801514"
                           z3="2.66152"
                           zFract="0.32165224"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6016"
                           xFract="0.52058813"
                           y3="1.45147"
                           yFract="0.16420768"
                           z3="3.98626"
                           zFract="0.48175082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05845"
                           xFract="0.34600851"
                           y3="8.4501"
                           yFract="0.95597656"
                           z3="5.15327"
                           zFract="0.62278728"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65711"
                           xFract="0.52686808"
                           y3="1.25469"
                           yFract="0.14194557"
                           z3="6.90391"
                           zFract="0.83435709"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.22233"
                           xFract="0.36454858"
                           y3="2.88052"
                           yFract="0.32587894"
                           z3="7.96551"
                           zFract="0.96265446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20588"
                           xFract="0.47581954"
                           y3="4.59171"
                           yFract="0.51946925"
                           z3="1.51862"
                           zFract="0.18352953"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02128"
                           xFract="0.34180339"
                           y3="3.01775"
                           yFract="0.34140404"
                           z3="3.04002"
                           zFract="0.36739503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41102"
                           xFract="0.49902743"
                           y3="4.64177"
                           yFract="0.52513264"
                           z3="3.99724"
                           zFract="0.48307778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1709"
                           xFract="0.3587302"
                           y3="2.71334"
                           yFract="0.30696553"
                           z3="5.44678"
                           zFract="0.6582588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11298"
                           xFract="0.46530958"
                           y3="4.68668"
                           yFract="0.53021339"
                           z3="6.9054"
                           zFract="0.83453716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8124"
                           xFract="0.31817238"
                           y3="6.03874"
                           yFract="0.68317462"
                           z3="0.07592"
                           zFract="0.00917515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34286"
                           xFract="0.49131636"
                           y3="7.12872"
                           yFract="0.80648622"
                           z3="1.51524"
                           zFract="0.18312105"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67939"
                           xFract="0.3031247"
                           y3="6.20074"
                           yFract="0.701502"
                           z3="2.98736"
                           zFract="0.36103092"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.80477"
                           xFract="0.54357315"
                           y3="7.13616"
                           yFract="0.80732792"
                           z3="4.04816"
                           zFract="0.48923161"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84279"
                           xFract="0.32161047"
                           y3="5.91484"
                           yFract="0.66915757"
                           z3="5.26176"
                           zFract="0.63589861"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39004"
                           xFract="0.49665392"
                           y3="7.25217"
                           yFract="0.82045236"
                           z3="6.90924"
                           zFract="0.83500124"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99239"
                           xFract="0.67793095"
                           y3="8.77251"
                           yFract="0.99245144"
                           z3="0.24133"
                           zFract="0.02916541"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.01882"
                           xFract="0.79405301"
                           y3="1.79619"
                           yFract="0.20320653"
                           z3="1.32592"
                           zFract="0.16024119"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93759"
                           xFract="0.67173132"
                           y3="8.68695"
                           yFract="0.98277187"
                           z3="2.62578"
                           zFract="0.31733295"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.00365"
                           xFract="0.7923368"
                           y3="1.48848"
                           yFract="0.16839469"
                           z3="4.08872"
                           zFract="0.4941334"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02195"
                           xFract="0.68127514"
                           y3="8.60613"
                           yFract="0.97362854"
                           z3="5.6024"
                           zFract="0.67706592"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10924"
                           xFract="0.80428241"
                           y3="1.69972"
                           yFract="0.19229269"
                           z3="7.13315"
                           zFract="0.86206139"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52002"
                           xFract="0.6244908"
                           y3="3.31233"
                           yFract="0.37473046"
                           z3="8.12996"
                           zFract="0.98252871"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52052"
                           xFract="0.85081133"
                           y3="4.30418"
                           yFract="0.48694041"
                           z3="1.2131"
                           zFract="0.14660657"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76494"
                           xFract="0.65219908"
                           y3="3.15453"
                           yFract="0.35687823"
                           z3="2.84237"
                           zFract="0.34350847"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51712"
                           xFract="0.85042668"
                           y3="4.46215"
                           yFract="0.50481187"
                           z3="4.26443"
                           zFract="0.51536845"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7015"
                           xFract="0.64502199"
                           y3="3.10745"
                           yFract="0.35155198"
                           z3="5.5453"
                           zFract="0.67016522"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51086"
                           xFract="0.84971847"
                           y3="4.29253"
                           yFract="0.48562242"
                           z3="6.74159"
                           zFract="0.81474026"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84068"
                           xFract="0.6607677"
                           y3="5.63262"
                           yFract="0.63722946"
                           z3="8.10807"
                           zFract="0.97988324"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42081"
                           xFract="0.83953094"
                           y3="7.06413"
                           yFract="0.79917902"
                           z3="1.51594"
                           zFract="0.18320565"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2027"
                           xFract="0.70172374"
                           y3="5.73917"
                           yFract="0.64928367"
                           z3="2.89138"
                           zFract="0.34943147"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34976"
                           xFract="0.83149291"
                           y3="7.45441"
                           yFract="0.84333217"
                           z3="4.1184"
                           zFract="0.49772031"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09839"
                           xFract="0.68992294"
                           y3="5.77214"
                           yFract="0.65301364"
                           z3="5.67199"
                           zFract="0.68547607"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31616"
                           xFract="0.82769168"
                           y3="7.31583"
                           yFract="0.82765434"
                           z3="7.07601"
                           zFract="0.85515586"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.735">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56667"
                           xFract="0.96916435"
                           y3="0.08982"
                           yFract="0.01016151"
                           z3="0.0447"
                           zFract="0.00540212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57198"
                           xFract="0.17784121"
                           y3="1.69395"
                           yFract="0.19163992"
                           z3="1.29936"
                           zFract="0.15703134"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.40236"
                           xFract="0.95057564"
                           y3="0.22352"
                           yFract="0.02528726"
                           z3="2.40117"
                           zFract="0.2901882"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37137"
                           xFract="0.15514581"
                           y3="1.31308"
                           yFract="0.14855134"
                           z3="4.0710"
                           zFract="0.49199189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65515"
                           xFract="0.97917427"
                           y3="0.13376"
                           yFract="0.01513253"
                           z3="5.76383"
                           zFract="0.69657519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68664"
                           xFract="0.19081293"
                           y3="1.28687"
                           yFract="0.14558615"
                           z3="6.7099"
                           zFract="0.81091043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18555"
                           xFract="0.02099164"
                           y3="2.84774"
                           yFract="0.32217047"
                           z3="0.00994"
                           zFract="0.00120128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74445"
                           xFract="0.19735308"
                           y3="4.15574"
                           yFract="0.4701471"
                           z3="1.36179"
                           zFract="0.16457618"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13108"
                           xFract="0.01482934"
                           y3="2.98901"
                           yFract="0.33815262"
                           z3="2.93442"
                           zFract="0.35463297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5341"
                           xFract="0.17355577"
                           y3="4.11383"
                           yFract="0.46540574"
                           z3="4.35908"
                           zFract="0.52680717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74073"
                           xFract="0.9888561"
                           y3="2.57687"
                           yFract="0.29152641"
                           z3="5.55081"
                           zFract="0.67083112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42236"
                           xFract="0.16091441"
                           y3="4.49025"
                           yFract="0.50799088"
                           z3="6.8007"
                           zFract="0.82188387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06356"
                           xFract="0.00719067"
                           y3="5.77055"
                           yFract="0.65283376"
                           z3="8.17565"
                           zFract="0.98805047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32783"
                           xFract="0.15022004"
                           y3="7.58588"
                           yFract="0.85820564"
                           z3="1.37117"
                           zFract="0.16570978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1889"
                           xFract="0.02137063"
                           y3="5.58753"
                           yFract="0.63212834"
                           z3="2.74239"
                           zFract="0.3314256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0591"
                           xFract="0.11981808"
                           y3="7.58738"
                           yFract="0.85837533"
                           z3="3.99298"
                           zFract="0.48256295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14601"
                           xFract="0.0165184"
                           y3="6.10195"
                           yFract="0.69032569"
                           z3="5.69473"
                           zFract="0.68822426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6156"
                           xFract="0.18277603"
                           y3="7.55024"
                           yFract="0.85417361"
                           z3="7.03837"
                           zFract="0.85060696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17268"
                           xFract="0.35893157"
                           y3="0.13714"
                           yFract="0.01551492"
                           z3="8.22471"
                           zFract="0.99397951"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48187"
                           xFract="0.50704283"
                           y3="1.87049"
                           yFract="0.21161224"
                           z3="1.52178"
                           zFract="0.18391143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97552"
                           xFract="0.33662647"
                           y3="0.15796"
                           yFract="0.01787033"
                           z3="2.66754"
                           zFract="0.32237977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59074"
                           xFract="0.51935951"
                           y3="1.45941"
                           yFract="0.16510594"
                           z3="3.9868"
                           zFract="0.48181608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05242"
                           xFract="0.34532632"
                           y3="8.45742"
                           yFract="0.95680468"
                           z3="5.15428"
                           zFract="0.62290935"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64641"
                           xFract="0.52565757"
                           y3="1.26646"
                           yFract="0.14327713"
                           z3="6.89979"
                           zFract="0.83385918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23154"
                           xFract="0.36559052"
                           y3="2.89235"
                           yFract="0.32721729"
                           z3="7.98642"
                           zFract="0.96518149"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20196"
                           xFract="0.47537606"
                           y3="4.60083"
                           yFract="0.52050101"
                           z3="1.51597"
                           zFract="0.18320927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0260"
                           xFract="0.34233738"
                           y3="3.01021"
                           yFract="0.34055102"
                           z3="3.04941"
                           zFract="0.36852984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40781"
                           xFract="0.49866428"
                           y3="4.64411"
                           yFract="0.52539737"
                           z3="4.00582"
                           zFract="0.4841147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16009"
                           xFract="0.35750724"
                           y3="2.71624"
                           yFract="0.30729361"
                           z3="5.44167"
                           zFract="0.65764124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11301"
                           xFract="0.46531297"
                           y3="4.66802"
                           yFract="0.52810235"
                           z3="6.9121"
                           zFract="0.83534687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81183"
                           xFract="0.3181079"
                           y3="6.00937"
                           yFract="0.67985194"
                           z3="0.06731"
                           zFract="0.0081346"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.34619"
                           xFract="0.49169309"
                           y3="7.1360"
                           yFract="0.80730982"
                           z3="1.49737"
                           zFract="0.18096141"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68184"
                           xFract="0.30340187"
                           y3="6.21374"
                           yFract="0.70297272"
                           z3="2.96726"
                           zFract="0.35860178"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81071"
                           xFract="0.54424515"
                           y3="7.13228"
                           yFract="0.80688897"
                           z3="4.03228"
                           zFract="0.48731247"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84071"
                           xFract="0.32137515"
                           y3="5.91631"
                           yFract="0.66932387"
                           z3="5.26968"
                           zFract="0.63685576"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37639"
                           xFract="0.49510967"
                           y3="7.24518"
                           yFract="0.81966157"
                           z3="6.89738"
                           zFract="0.83356792"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01063"
                           xFract="0.67999448"
                           y3="8.76211"
                           yFract="0.99127487"
                           z3="0.23806"
                           zFract="0.02877023"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.00951"
                           xFract="0.79299975"
                           y3="1.78368"
                           yFract="0.20179125"
                           z3="1.32031"
                           zFract="0.15956321"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93222"
                           xFract="0.6711238"
                           y3="8.68798"
                           yFract="0.98288839"
                           z3="2.62652"
                           zFract="0.31742239"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.01394"
                           xFract="0.79350093"
                           y3="1.4887"
                           yFract="0.16841958"
                           z3="4.0909"
                           zFract="0.49439686"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01198"
                           xFract="0.68014721"
                           y3="8.60206"
                           yFract="0.97316809"
                           z3="5.62077"
                           zFract="0.67928598"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11047"
                           xFract="0.80442156"
                           y3="1.70687"
                           yFract="0.19310159"
                           z3="7.13942"
                           zFract="0.86281914"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5291"
                           xFract="0.62551804"
                           y3="3.30891"
                           yFract="0.37434354"
                           z3="8.13928"
                           zFract="0.98365506"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52401"
                           xFract="0.85120616"
                           y3="4.29619"
                           yFract="0.48603649"
                           z3="1.20886"
                           zFract="0.14609416"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76236"
                           xFract="0.6519072"
                           y3="3.15768"
                           yFract="0.3572346"
                           z3="2.8561"
                           zFract="0.34516778"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53545"
                           xFract="0.85250039"
                           y3="4.45505"
                           yFract="0.50400863"
                           z3="4.25335"
                           zFract="0.5140294"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7068"
                           xFract="0.64562159"
                           y3="3.10958"
                           yFract="0.35179295"
                           z3="5.53947"
                           zFract="0.66946065"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51511"
                           xFract="0.85019928"
                           y3="4.29274"
                           yFract="0.48564618"
                           z3="6.75636"
                           zFract="0.81652525"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84648"
                           xFract="0.66142387"
                           y3="5.63768"
                           yFract="0.63780191"
                           z3="8.10586"
                           zFract="0.97961615"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43252"
                           xFract="0.84085571"
                           y3="7.06587"
                           yFract="0.79937587"
                           z3="1.50417"
                           zFract="0.18178321"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20429"
                           xFract="0.70190362"
                           y3="5.74642"
                           yFract="0.65010388"
                           z3="2.89133"
                           zFract="0.34942542"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35047"
                           xFract="0.83157324"
                           y3="7.43297"
                           yFract="0.84090662"
                           z3="4.10575"
                           zFract="0.49619152"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0973"
                           xFract="0.68979963"
                           y3="5.77288"
                           yFract="0.65309735"
                           z3="5.6574"
                           zFract="0.68371282"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3059"
                           xFract="0.82653094"
                           y3="7.30083"
                           yFract="0.82595736"
                           z3="7.07603"
                           zFract="0.85515828"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s45s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.736">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56354"
                           xFract="0.96881025"
                           y3="0.09523"
                           yFract="0.01077356"
                           z3="0.03984"
                           zFract="0.00481478"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5845"
                           xFract="0.17925762"
                           y3="1.70347"
                           yFract="0.19271694"
                           z3="1.29731"
                           zFract="0.15678359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.40259"
                           xFract="0.95060166"
                           y3="0.22058"
                           yFract="0.02495465"
                           z3="2.39847"
                           zFract="0.2898619"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37868"
                           xFract="0.1559728"
                           y3="1.31942"
                           yFract="0.1492686"
                           z3="4.07819"
                           zFract="0.49286082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65588"
                           xFract="0.97925686"
                           y3="0.15693"
                           yFract="0.0177538"
                           z3="5.77815"
                           zFract="0.6983058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69971"
                           xFract="0.19229156"
                           y3="1.28533"
                           yFract="0.14541193"
                           z3="6.71168"
                           zFract="0.81112555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18064"
                           xFract="0.02043616"
                           y3="2.83425"
                           yFract="0.32064432"
                           z3="0.01283"
                           zFract="0.00155054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73878"
                           xFract="0.19671163"
                           y3="4.16187"
                           yFract="0.4708406"
                           z3="1.36787"
                           zFract="0.16531097"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12837"
                           xFract="0.01452275"
                           y3="2.98909"
                           yFract="0.33816167"
                           z3="2.91395"
                           zFract="0.35215912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54357"
                           xFract="0.17462713"
                           y3="4.11154"
                           yFract="0.46514667"
                           z3="4.33446"
                           zFract="0.52383178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.74921"
                           xFract="0.98981546"
                           y3="2.57598"
                           yFract="0.29142572"
                           z3="5.55591"
                           zFract="0.67144747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41443"
                           xFract="0.16001727"
                           y3="4.49824"
                           yFract="0.5088948"
                           z3="6.81144"
                           zFract="0.82318183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05015"
                           xFract="0.00567357"
                           y3="5.76865"
                           yFract="0.6526188"
                           z3="8.1733"
                           zFract="0.98776647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32753"
                           xFract="0.1501861"
                           y3="7.59519"
                           yFract="0.85925889"
                           z3="1.36267"
                           zFract="0.16468253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19211"
                           xFract="0.02173378"
                           y3="5.60049"
                           yFract="0.63359453"
                           z3="2.75392"
                           zFract="0.33281904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.05778"
                           xFract="0.11966875"
                           y3="7.5836"
                           yFract="0.85794769"
                           z3="3.99261"
                           zFract="0.48251823"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14207"
                           xFract="0.01607266"
                           y3="6.1133"
                           yFract="0.69160974"
                           z3="5.70792"
                           zFract="0.68981831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60779"
                           xFract="0.18189247"
                           y3="7.55719"
                           yFract="0.85495988"
                           z3="7.03948"
                           zFract="0.85074111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16334"
                           xFract="0.35787492"
                           y3="0.1311"
                           yFract="0.0148316"
                           z3="8.24256"
                           zFract="0.99613674"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48427"
                           xFract="0.50731435"
                           y3="1.84932"
                           yFract="0.20921724"
                           z3="1.52642"
                           zFract="0.18447218"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96234"
                           xFract="0.33513539"
                           y3="0.15581"
                           yFract="0.01762709"
                           z3="2.67327"
                           zFract="0.32307226"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57963"
                           xFract="0.51810262"
                           y3="1.46571"
                           yFract="0.16581868"
                           z3="3.98853"
                           zFract="0.48202515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04659"
                           xFract="0.34466676"
                           y3="8.46578"
                           yFract="0.95775047"
                           z3="5.15573"
                           zFract="0.62308458"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63593"
                           xFract="0.52447195"
                           y3="1.27848"
                           yFract="0.14463698"
                           z3="6.8946"
                           zFract="0.83323195"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23825"
                           xFract="0.36634964"
                           y3="2.90329"
                           yFract="0.32845495"
                           z3="8.00817"
                           zFract="0.96781004"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19836"
                           xFract="0.47496879"
                           y3="4.61002"
                           yFract="0.5215407"
                           z3="1.51317"
                           zFract="0.18287088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03037"
                           xFract="0.34283176"
                           y3="3.00147"
                           yFract="0.33956225"
                           z3="3.05744"
                           zFract="0.36950029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40418"
                           xFract="0.49825361"
                           y3="4.64683"
                           yFract="0.52570509"
                           z3="4.01597"
                           zFract="0.48534136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14928"
                           xFract="0.35628429"
                           y3="2.71958"
                           yFract="0.30767147"
                           z3="5.43739"
                           zFract="0.65712399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11278"
                           xFract="0.46528695"
                           y3="4.64997"
                           yFract="0.52606032"
                           z3="6.91643"
                           zFract="0.83587017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81044"
                           xFract="0.31795065"
                           y3="5.97975"
                           yFract="0.67650097"
                           z3="0.05923"
                           zFract="0.00715811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35043"
                           xFract="0.49217277"
                           y3="7.14398"
                           yFract="0.80821261"
                           z3="1.4790"
                           zFract="0.17874134"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68434"
                           xFract="0.3036847"
                           y3="6.22589"
                           yFract="0.70434727"
                           z3="2.94583"
                           zFract="0.3560119"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81496"
                           xFract="0.54472597"
                           y3="7.12914"
                           yFract="0.80653373"
                           z3="4.01724"
                           zFract="0.48549484"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83806"
                           xFract="0.32107535"
                           y3="5.91893"
                           yFract="0.66962028"
                           z3="5.27911"
                           zFract="0.63799541"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36294"
                           xFract="0.49358805"
                           y3="7.2385"
                           yFract="0.81890585"
                           z3="6.88549"
                           zFract="0.83213098"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02768"
                           xFract="0.68192338"
                           y3="8.75105"
                           yFract="0.99002363"
                           z3="0.23406"
                           zFract="0.02828681"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.00081"
                           xFract="0.79201551"
                           y3="1.7720"
                           yFract="0.20046987"
                           z3="1.31483"
                           zFract="0.15890093"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92619"
                           xFract="0.67044162"
                           y3="8.68978"
                           yFract="0.98309203"
                           z3="2.62716"
                           zFract="0.31749973"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02562"
                           xFract="0.79482231"
                           y3="1.48894"
                           yFract="0.16844673"
                           z3="4.09351"
                           zFract="0.49471228"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00135"
                           xFract="0.67894462"
                           y3="8.59912"
                           yFract="0.97283548"
                           z3="5.63909"
                           zFract="0.68150001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11168"
                           xFract="0.80455845"
                           y3="1.7137"
                           yFract="0.19387428"
                           z3="7.14491"
                           zFract="0.86348262"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54012"
                           xFract="0.62676475"
                           y3="3.30442"
                           yFract="0.37383558"
                           z3="8.14911"
                           zFract="0.98484304"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52672"
                           xFract="0.85151275"
                           y3="4.28818"
                           yFract="0.4851303"
                           z3="1.20529"
                           zFract="0.14566271"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76168"
                           xFract="0.65183027"
                           y3="3.16234"
                           yFract="0.35776179"
                           z3="2.86993"
                           zFract="0.34683917"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55437"
                           xFract="0.85464085"
                           y3="4.44681"
                           yFract="0.50307643"
                           z3="4.2429"
                           zFract="0.51276649"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71223"
                           xFract="0.6462359"
                           y3="3.11187"
                           yFract="0.35205202"
                           z3="5.53351"
                           zFract="0.66874037"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51997"
                           xFract="0.85074911"
                           y3="4.29247"
                           yFract="0.48561564"
                           z3="6.77227"
                           zFract="0.81844802"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85311"
                           xFract="0.66217393"
                           y3="5.6442"
                           yFract="0.63853953"
                           z3="8.10537"
                           zFract="0.97955694"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44482"
                           xFract="0.84224724"
                           y3="7.06772"
                           yFract="0.79958517"
                           z3="1.49079"
                           zFract="0.1801662"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20533"
                           xFract="0.70202128"
                           y3="5.75243"
                           yFract="0.6507838"
                           z3="2.88966"
                           zFract="0.3492236"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35286"
                           xFract="0.83184362"
                           y3="7.41107"
                           yFract="0.83842903"
                           z3="4.09334"
                           zFract="0.49469174"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09506"
                           xFract="0.68954621"
                           y3="5.77423"
                           yFract="0.65325008"
                           z3="5.64188"
                           zFract="0.68183719"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29622"
                           xFract="0.82543583"
                           y3="7.28543"
                           yFract="0.82421513"
                           z3="7.07627"
                           zFract="0.85518728"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s12s13s16;s13s17;s6;;s2s4s20;s20s21;s16s18;s19;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s45s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.737">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56137"
                           xFract="0.96856475"
                           y3="0.10115"
                           yFract="0.0114433"
                           z3="0.03447"
                           zFract="0.0041658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59815"
                           xFract="0.18080188"
                           y3="1.71107"
                           yFract="0.19357674"
                           z3="1.2963"
                           zFract="0.15666153"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.40423"
                           xFract="0.95078719"
                           y3="0.21801"
                           yFract="0.0246639"
                           z3="2.39747"
                           zFract="0.28974104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38622"
                           xFract="0.15682582"
                           y3="1.32532"
                           yFract="0.14993608"
                           z3="4.08568"
                           zFract="0.49376601"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65602"
                           xFract="0.97927269"
                           y3="0.17913"
                           yFract="0.02026533"
                           z3="5.79173"
                           zFract="0.69994698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71273"
                           xFract="0.19376454"
                           y3="1.28397"
                           yFract="0.14525807"
                           z3="6.7141"
                           zFract="0.81141801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17476"
                           xFract="0.01977095"
                           y3="2.82118"
                           yFract="0.31916568"
                           z3="0.01406"
                           zFract="0.00169919"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73261"
                           xFract="0.1960136"
                           y3="4.1690"
                           yFract="0.47164723"
                           z3="1.37378"
                           zFract="0.16602521"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12426"
                           xFract="0.01405778"
                           y3="2.98826"
                           yFract="0.33806777"
                           z3="2.89203"
                           zFract="0.34951002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5520"
                           xFract="0.17558084"
                           y3="4.11104"
                           yFract="0.4650901"
                           z3="4.31079"
                           zFract="0.52097119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75798"
                           xFract="0.99080763"
                           y3="2.5761"
                           yFract="0.2914393"
                           z3="5.5609"
                           zFract="0.67205053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40785"
                           xFract="0.15927286"
                           y3="4.50436"
                           yFract="0.50958717"
                           z3="6.82216"
                           zFract="0.82447737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0372"
                           xFract="0.00420851"
                           y3="5.76769"
                           yFract="0.6525102"
                           z3="8.17225"
                           zFract="0.98763957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32728"
                           xFract="0.15015782"
                           y3="7.60431"
                           yFract="0.86029066"
                           z3="1.35404"
                           zFract="0.16363957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19549"
                           xFract="0.02211617"
                           y3="5.61399"
                           yFract="0.63512181"
                           z3="2.76515"
                           zFract="0.33417621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0562"
                           xFract="0.11949"
                           y3="7.58069"
                           yFract="0.85761848"
                           z3="3.99225"
                           zFract="0.48247473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13743"
                           xFract="0.01554773"
                           y3="6.12473"
                           yFract="0.69290284"
                           z3="5.71981"
                           zFract="0.69125525"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.59931"
                           xFract="0.18093311"
                           y3="7.56439"
                           yFract="0.85577443"
                           z3="7.04003"
                           zFract="0.85080758"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15384"
                           xFract="0.35680017"
                           y3="0.12447"
                           yFract="0.01408154"
                           z3="8.26215"
                           zFract="0.99850424"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48604"
                           xFract="0.50751459"
                           y3="1.82612"
                           yFract="0.20659257"
                           z3="1.52984"
                           zFract="0.1848855"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94961"
                           xFract="0.33369522"
                           y3="0.15274"
                           yFract="0.01727978"
                           z3="2.67867"
                           zFract="0.32372486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56853"
                           xFract="0.51684685"
                           y3="1.47025"
                           yFract="0.1663323"
                           z3="3.99151"
                           zFract="0.4823853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04102"
                           xFract="0.34403662"
                           y3="8.47508"
                           yFract="0.95880259"
                           z3="5.15758"
                           zFract="0.62330816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62562"
                           xFract="0.52330556"
                           y3="1.29065"
                           yFract="0.14601379"
                           z3="6.88853"
                           zFract="0.83249837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.24236"
                           xFract="0.36681461"
                           y3="2.91316"
                           yFract="0.32957156"
                           z3="8.03071"
                           zFract="0.97053406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19518"
                           xFract="0.47460903"
                           y3="4.61917"
                           yFract="0.52257585"
                           z3="1.51037"
                           zFract="0.1825325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03449"
                           xFract="0.34329787"
                           y3="2.9916"
                           yFract="0.33844564"
                           z3="3.06378"
                           zFract="0.3702665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40011"
                           xFract="0.49779316"
                           y3="4.64997"
                           yFract="0.52606032"
                           z3="4.02755"
                           zFract="0.48674083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13855"
                           xFract="0.35507038"
                           y3="2.72339"
                           yFract="0.30810251"
                           z3="5.43413"
                           zFract="0.65673001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11252"
                           xFract="0.46525754"
                           y3="4.63269"
                           yFract="0.5241054"
                           z3="6.91823"
                           zFract="0.8360877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80814"
                           xFract="0.31769044"
                           y3="5.95025"
                           yFract="0.67316357"
                           z3="0.05168"
                           zFract="0.00624567"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.35553"
                           xFract="0.49274974"
                           y3="7.15262"
                           yFract="0.80919007"
                           z3="1.46016"
                           zFract="0.17646447"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68692"
                           xFract="0.30397658"
                           y3="6.23712"
                           yFract="0.70561774"
                           z3="2.92339"
                           zFract="0.35329997"/>
                     <atom elementType="Cu"
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                           x3="4.81734"
                           xFract="0.54499522"
                           y3="7.12689"
                           yFract="0.80627919"
                           z3="4.0032"
                           zFract="0.48379807"/>
                     <atom elementType="Cu"
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                           xFract="0.32070767"
                           y3="5.92267"
                           yFract="0.67004339"
                           z3="5.2898"
                           zFract="0.63928732"/>
                     <atom elementType="Cu"
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                           xFract="0.49209244"
                           y3="7.23211"
                           yFract="0.81818293"
                           z3="6.8737"
                           zFract="0.83070613"/>
                     <atom elementType="Cu"
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                           xFract="0.6836939"
                           y3="8.73937"
                           yFract="0.98870224"
                           z3="0.22926"
                           zFract="0.02770672"/>
                     <atom elementType="Cu"
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                           xFract="0.79110366"
                           y3="1.76129"
                           yFract="0.19925823"
                           z3="1.30967"
                           zFract="0.15827733"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.66969608"
                           y3="8.69237"
                           yFract="0.98338504"
                           z3="2.62771"
                           zFract="0.3175662"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.79628058"
                           y3="1.48914"
                           yFract="0.16846936"
                           z3="4.09653"
                           zFract="0.49507726"/>
                     <atom elementType="Cu"
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                           xFract="0.67768885"
                           y3="8.59726"
                           yFract="0.97262506"
                           z3="5.65707"
                           zFract="0.68367294"/>
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                           xFract="0.80468516"
                           y3="1.72018"
                           yFract="0.19460737"
                           z3="7.14949"
                           zFract="0.86403613"/>
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                           xFract="0.62821624"
                           y3="3.29897"
                           yFract="0.37321901"
                           z3="8.15946"
                           zFract="0.98609387"/>
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                           xFract="0.85172996"
                           y3="4.28021"
                           yFract="0.48422864"
                           z3="1.20249"
                           zFract="0.14532432"/>
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                           xFract="0.65196038"
                           y3="3.16838"
                           yFract="0.35844511"
                           z3="2.88365"
                           zFract="0.34849728"/>
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                           xFract="0.85682656"
                           y3="4.43755"
                           yFract="0.50202882"
                           z3="4.23325"
                           zFract="0.51160026"/>
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                           xFract="0.64686491"
                           y3="3.11432"
                           yFract="0.35232919"
                           z3="5.52748"
                           zFract="0.66801162"/>
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                           xFract="0.8513521"
                           y3="4.29174"
                           yFract="0.48553305"
                           z3="6.78905"
                           zFract="0.82047593"/>
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                           xFract="0.66299753"
                           y3="5.65202"
                           yFract="0.63942422"
                           z3="8.10655"
                           zFract="0.97969954"/>
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                           xFract="0.84369193"
                           y3="7.06961"
                           yFract="0.79979899"
                           z3="1.47597"
                           zFract="0.17837516"/>
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                           xFract="0.70208576"
                           y3="5.75697"
                           yFract="0.65129742"
                           z3="2.88623"
                           zFract="0.34880908"/>
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                           x3="7.35689"
                           xFract="0.83229954"
                           y3="7.38909"
                           yFract="0.83594239"
                           z3="4.08142"
                           zFract="0.49325117"/>
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                           id="a53"
                           x3="6.0918"
                           xFract="0.6891774"
                           y3="5.77603"
                           yFract="0.65345372"
                           z3="5.62559"
                           zFract="0.67986849"/>
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                           x3="7.28727"
                           xFract="0.82442329"
                           y3="7.26983"
                           yFract="0.82245027"
                           z3="7.07664"
                           zFract="0.855232"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10;s14s15;s12s13s16;s13s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s5s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s45s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.739">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55996"
                           xFract="0.96840524"
                           y3="0.11431"
                           yFract="0.01293212"
                           z3="0.02237"
                           zFract="0.00270348"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62855"
                           xFract="0.18424109"
                           y3="1.72047"
                           yFract="0.19464018"
                           z3="1.29738"
                           zFract="0.15679205"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.41158"
                           xFract="0.95161871"
                           y3="0.21406"
                           yFract="0.02421703"
                           z3="2.40051"
                           zFract="0.29010844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40142"
                           xFract="0.15854542"
                           y3="1.33588"
                           yFract="0.15113075"
                           z3="4.10124"
                           zFract="0.49564648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65425"
                           xFract="0.97907245"
                           y3="0.21964"
                           yFract="0.02484831"
                           z3="5.81623"
                           zFract="0.70290788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73853"
                           xFract="0.19668334"
                           y3="1.28191"
                           yFract="0.14502502"
                           z3="6.72106"
                           zFract="0.81225915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16055"
                           xFract="0.01816334"
                           y3="2.79647"
                           yFract="0.31637019"
                           z3="0.01181"
                           zFract="0.00142727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71871"
                           xFract="0.19444107"
                           y3="4.1860"
                           yFract="0.47357047"
                           z3="1.38522"
                           zFract="0.16740776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11219"
                           xFract="0.01269228"
                           y3="2.98353"
                           yFract="0.33753266"
                           z3="2.84456"
                           zFract="0.34377314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56514"
                           xFract="0.17706739"
                           y3="4.11583"
                           yFract="0.465632"
                           z3="4.26703"
                           zFract="0.51568267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77637"
                           xFract="0.99288813"
                           y3="2.57989"
                           yFract="0.29186807"
                           z3="5.57049"
                           zFract="0.6732095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39874"
                           xFract="0.15824223"
                           y3="4.51059"
                           yFract="0.51029198"
                           z3="6.84276"
                           zFract="0.82696694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01322"
                           xFract="0.0014956"
                           y3="5.76882"
                           yFract="0.65263804"
                           z3="8.1744"
                           zFract="0.98789941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32695"
                           xFract="0.15012048"
                           y3="7.62162"
                           yFract="0.86224897"
                           z3="1.33646"
                           zFract="0.16151498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2026"
                           xFract="0.02292054"
                           y3="5.64224"
                           yFract="0.63831779"
                           z3="2.78614"
                           zFract="0.33671292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.05242"
                           xFract="0.11906236"
                           y3="7.57777"
                           yFract="0.85728813"
                           z3="3.99181"
                           zFract="0.48242155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12622"
                           xFract="0.01427952"
                           y3="6.14734"
                           yFract="0.69546075"
                           z3="5.73927"
                           zFract="0.69360705"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58085"
                           xFract="0.17884469"
                           y3="7.57922"
                           yFract="0.85745218"
                           z3="7.03979"
                           zFract="0.85077857"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13504"
                           xFract="0.35467329"
                           y3="0.10978"
                           yFract="0.01241963"
                           z3="0.03098"
                           zFract="0.00374402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48806"
                           xFract="0.50774312"
                           y3="1.77452"
                           yFract="0.20075496"
                           z3="1.53338"
                           zFract="0.18531332"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92586"
                           xFract="0.33100834"
                           y3="0.14381"
                           yFract="0.01626951"
                           z3="2.68842"
                           zFract="0.32490318"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54721"
                           xFract="0.51443488"
                           y3="1.47362"
                           yFract="0.16671355"
                           z3="4.00132"
                           zFract="0.48357086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03087"
                           xFract="0.34288833"
                           y3="8.49611"
                           yFract="0.96118176"
                           z3="5.16239"
                           zFract="0.62388946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60527"
                           xFract="0.52100332"
                           y3="1.31494"
                           yFract="0.14876177"
                           z3="6.87448"
                           zFract="0.83080039"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.24287"
                           xFract="0.36687231"
                           y3="2.92929"
                           yFract="0.33139638"
                           z3="8.07796"
                           zFract="0.97624436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19044"
                           xFract="0.47407278"
                           y3="4.63684"
                           yFract="0.5245749"
                           z3="1.5053"
                           zFract="0.18191977"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04232"
                           xFract="0.34418369"
                           y3="2.96897"
                           yFract="0.33588546"
                           z3="3.07027"
                           zFract="0.37105083"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39052"
                           xFract="0.49670823"
                           y3="4.65743"
                           yFract="0.52690428"
                           z3="4.05442"
                           zFract="0.48998815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11759"
                           xFract="0.35269913"
                           y3="2.7326"
                           yFract="0.30914445"
                           z3="5.43114"
                           zFract="0.65636866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11279"
                           xFract="0.46528808"
                           y3="4.6010"
                           yFract="0.52052025"
                           z3="6.91394"
                           zFract="0.83556924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80067"
                           xFract="0.31684535"
                           y3="5.89319"
                           yFract="0.66670826"
                           z3="0.03816"
                           zFract="0.00461174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3680"
                           xFract="0.49416049"
                           y3="7.17159"
                           yFract="0.81133619"
                           z3="1.42117"
                           zFract="0.17175242"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69237"
                           xFract="0.30459315"
                           y3="6.25661"
                           yFract="0.70782269"
                           z3="2.8766"
                           zFract="0.34764526"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81595"
                           xFract="0.54483797"
                           y3="7.12542"
                           yFract="0.80611288"
                           z3="3.9787"
                           zFract="0.48083717"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82628"
                           xFract="0.31974266"
                           y3="5.93332"
                           yFract="0.67124825"
                           z3="5.31395"
                           zFract="0.64220592"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3241"
                           xFract="0.489194"
                           y3="7.22018"
                           yFract="0.81683327"
                           z3="6.85094"
                           zFract="0.82795552"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06978"
                           xFract="0.68668624"
                           y3="8.71455"
                           yFract="0.98589431"
                           z3="0.21723"
                           zFract="0.02625286"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97868"
                           xFract="0.7895119"
                           y3="1.74311"
                           yFract="0.19720149"
                           z3="1.30089"
                           zFract="0.15721624"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90536"
                           xFract="0.66808508"
                           y3="8.69985"
                           yFract="0.98423127"
                           z3="2.62857"
                           zFract="0.31767013"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06721"
                           xFract="0.79952747"
                           y3="1.48922"
                           yFract="0.16847841"
                           z3="4.1037"
                           zFract="0.49594378"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96738"
                           xFract="0.67510152"
                           y3="8.59645"
                           yFract="0.97253342"
                           z3="5.69097"
                           zFract="0.68776985"/>
                     <atom elementType="Cu"
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                           x3="7.11441"
                           xFract="0.8048673"
                           y3="1.73194"
                           yFract="0.1959378"
                           z3="7.1555"
                           zFract="0.86476245"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58318"
                           xFract="0.63163622"
                           y3="3.28573"
                           yFract="0.37172115"
                           z3="8.18157"
                           zFract="0.98876592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53007"
                           xFract="0.85189174"
                           y3="4.26472"
                           yFract="0.48247622"
                           z3="1.1995"
                           zFract="0.14496297"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77016"
                           xFract="0.65278963"
                           y3="3.18389"
                           yFract="0.36019978"
                           z3="2.90984"
                           zFract="0.35166241"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61275"
                           xFract="0.86124549"
                           y3="4.41649"
                           yFract="0.49964626"
                           z3="4.21687"
                           zFract="0.50962069"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72936"
                           xFract="0.64817385"
                           y3="3.11966"
                           yFract="0.35293332"
                           z3="5.5155"
                           zFract="0.66656381"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53674"
                           xFract="0.85264633"
                           y3="4.2891"
                           yFract="0.48523438"
                           z3="6.82398"
                           zFract="0.82469732"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87601"
                           xFract="0.66476465"
                           y3="5.67066"
                           yFract="0.641533"
                           z3="8.11358"
                           zFract="0.98054914"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48397"
                           xFract="0.84667635"
                           y3="7.07338"
                           yFract="0.80022549"
                           z3="1.44289"
                           zFract="0.17437735"/>
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                           xFract="0.70207898"
                           y3="5.76085"
                           yFract="0.65173638"
                           z3="2.87372"
                           zFract="0.34729721"/>
                     <atom elementType="Cu"
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                           x3="7.36957"
                           xFract="0.83373406"
                           y3="7.34621"
                           yFract="0.83109129"
                           z3="4.05984"
                           zFract="0.49064317"/>
                     <atom elementType="Cu"
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                           x3="6.08267"
                           xFract="0.68814451"
                           y3="5.78024"
                           yFract="0.65393"
                           z3="5.59134"
                           zFract="0.67572929"/>
                     <atom elementType="Cu"
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                           x3="7.27207"
                           xFract="0.82270369"
                           y3="7.23884"
                           yFract="0.81894431"
                           z3="7.07745"
                           zFract="0.85532989"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10;s14s15;s12s13s16;s13s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s5s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s43s45s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.740">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56075"
                           xFract="0.96849461"
                           y3="0.12145"
                           yFract="0.01373988"
                           z3="0.01578"
                           zFract="0.00190706"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6450"
                           xFract="0.18610211"
                           y3="1.72236"
                           yFract="0.194854"
                           z3="1.29937"
                           zFract="0.15703255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.41718"
                           xFract="0.95225225"
                           y3="0.21273"
                           yFract="0.02406657"
                           z3="2.40447"
                           zFract="0.29058701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.40883"
                           xFract="0.15938373"
                           y3="1.34058"
                           yFract="0.15166247"
                           z3="4.10916"
                           zFract="0.49660363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6523"
                           xFract="0.97885184"
                           y3="0.23751"
                           yFract="0.02686998"
                           z3="5.82696"
                           zFract="0.70420463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75128"
                           xFract="0.19812578"
                           y3="1.28124"
                           yFract="0.14494922"
                           z3="6.72568"
                           zFract="0.81281749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15259"
                           xFract="0.01726281"
                           y3="2.78485"
                           yFract="0.3150556"
                           z3="0.00856"
                           zFract="0.0010345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71098"
                           xFract="0.19356656"
                           y3="4.19565"
                           yFract="0.4746622"
                           z3="1.39083"
                           zFract="0.16808575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10451"
                           xFract="0.01182342"
                           y3="2.9795"
                           yFract="0.33707674"
                           z3="2.8194"
                           zFract="0.34073248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56963"
                           xFract="0.17757535"
                           y3="4.1212"
                           yFract="0.46623952"
                           z3="4.24717"
                           zFract="0.51328253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78597"
                           xFract="0.99397419"
                           y3="2.58377"
                           yFract="0.29230702"
                           z3="5.57506"
                           zFract="0.6737618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39611"
                           xFract="0.15794469"
                           y3="4.5106"
                           yFract="0.51029312"
                           z3="6.8523"
                           zFract="0.82811988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00251"
                           xFract="0.00028396"
                           y3="5.7709"
                           yFract="0.65287335"
                           z3="8.17765"
                           zFract="0.98829218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3268"
                           xFract="0.15010351"
                           y3="7.62963"
                           yFract="0.86315516"
                           z3="1.32753"
                           zFract="0.16043576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20623"
                           xFract="0.02333121"
                           y3="5.65682"
                           yFract="0.63996726"
                           z3="2.79563"
                           zFract="0.33785981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.05038"
                           xFract="0.11883157"
                           y3="7.57784"
                           yFract="0.85729605"
                           z3="3.99184"
                           zFract="0.48242518"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11979"
                           xFract="0.01355208"
                           y3="6.15827"
                           yFract="0.69669729"
                           z3="5.74667"
                           zFract="0.69450136"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57113"
                           xFract="0.17774505"
                           y3="7.58667"
                           yFract="0.85829501"
                           z3="7.03916"
                           zFract="0.85070244"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12607"
                           xFract="0.35365849"
                           y3="0.1019"
                           yFract="0.01152815"
                           z3="0.0542"
                           zFract="0.00655022"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48853"
                           xFract="0.50779629"
                           y3="1.74664"
                           yFract="0.19760084"
                           z3="1.5337"
                           zFract="0.18535199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9150"
                           xFract="0.32977973"
                           y3="0.13793"
                           yFract="0.01560429"
                           z3="2.69276"
                           zFract="0.32542768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53746"
                           xFract="0.51333184"
                           y3="1.47236"
                           yFract="0.166571"
                           z3="4.00814"
                           zFract="0.48439508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02638"
                           xFract="0.34238037"
                           y3="8.50763"
                           yFract="0.96248504"
                           z3="5.16533"
                           zFract="0.62424477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59512"
                           xFract="0.51985503"
                           y3="1.32689"
                           yFract="0.15011369"
                           z3="6.86688"
                           zFract="0.82988191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23945"
                           xFract="0.3664854"
                           y3="2.93544"
                           yFract="0.33209214"
                           z3="8.10248"
                           zFract="0.97920767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1891"
                           xFract="0.47392118"
                           y3="4.64515"
                           yFract="0.52551502"
                           z3="1.5033"
                           zFract="0.18167807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04618"
                           xFract="0.34462038"
                           y3="2.95649"
                           yFract="0.33447357"
                           z3="3.07002"
                           zFract="0.37102062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38492"
                           xFract="0.49607469"
                           y3="4.66168"
                           yFract="0.5273851"
                           z3="4.06934"
                           zFract="0.49179127"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10747"
                           xFract="0.35155424"
                           y3="2.73808"
                           yFract="0.30976442"
                           z3="5.43157"
                           zFract="0.65642063"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11378"
                           xFract="0.46540008"
                           y3="4.5867"
                           yFract="0.51890246"
                           z3="6.90787"
                           zFract="0.83483567"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7955"
                           xFract="0.31626045"
                           y3="5.86639"
                           yFract="0.66367632"
                           z3="0.03215"
                           zFract="0.00388542"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37521"
                           xFract="0.49497618"
                           y3="7.18174"
                           yFract="0.81248448"
                           z3="1.40114"
                           zFract="0.16933174"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69524"
                           xFract="0.30491784"
                           y3="6.26482"
                           yFract="0.7087515"
                           z3="2.85279"
                           zFract="0.34476776"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.81207"
                           xFract="0.54439901"
                           y3="7.12633"
                           yFract="0.80621583"
                           z3="3.96842"
                           zFract="0.4795948"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82091"
                           xFract="0.31913514"
                           y3="5.94013"
                           yFract="0.67201868"
                           z3="5.32692"
                           zFract="0.64377338"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31176"
                           xFract="0.48779795"
                           y3="7.21462"
                           yFract="0.81620426"
                           z3="6.84024"
                           zFract="0.82666239"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08029"
                           xFract="0.68787526"
                           y3="8.70163"
                           yFract="0.98443264"
                           z3="0.21002"
                           zFract="0.02538151"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97275"
                           xFract="0.78884102"
                           y3="1.73573"
                           yFract="0.19636657"
                           z3="1.29756"
                           zFract="0.1568138"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89804"
                           xFract="0.66725695"
                           y3="8.70466"
                           yFract="0.98477543"
                           z3="2.6289"
                           zFract="0.31771002"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08265"
                           xFract="0.80127423"
                           y3="1.48906"
                           yFract="0.16846031"
                           z3="4.10778"
                           zFract="0.49643685"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95592"
                           xFract="0.67380503"
                           y3="8.59735"
                           yFract="0.97263524"
                           z3="5.70647"
                           zFract="0.68964307"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11474"
                           xFract="0.80490463"
                           y3="1.73711"
                           yFract="0.1965227"
                           z3="7.15672"
                           zFract="0.86490989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.59996"
                           xFract="0.63353457"
                           y3="3.27827"
                           yFract="0.37087718"
                           z3="8.19325"
                           zFract="0.99017748"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52961"
                           xFract="0.8518397"
                           y3="4.25736"
                           yFract="0.48164357"
                           z3="1.19944"
                           zFract="0.14495572"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77602"
                           xFract="0.65345259"
                           y3="3.19294"
                           yFract="0.36122363"
                           z3="2.92194"
                           zFract="0.35312473"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63209"
                           xFract="0.86343346"
                           y3="4.40499"
                           yFract="0.49834525"
                           z3="4.21037"
                           zFract="0.50883515"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.73538"
                           xFract="0.6488549"
                           y3="3.12252"
                           yFract="0.35325687"
                           z3="5.50968"
                           zFract="0.66586044"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54254"
                           xFract="0.85330249"
                           y3="4.28727"
                           yFract="0.48502735"
                           z3="6.84155"
                           zFract="0.82682071"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88386"
                           xFract="0.66565274"
                           y3="5.6810"
                           yFract="0.64270279"
                           z3="8.11927"
                           zFract="0.98123679"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.49731"
                           xFract="0.84818554"
                           y3="7.07523"
                           yFract="0.80043479"
                           z3="1.42513"
                           zFract="0.172231"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20529"
                           xFract="0.70201675"
                           y3="5.75994"
                           yFract="0.65163342"
                           z3="2.86454"
                           zFract="0.34618778"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37802"
                           xFract="0.83469002"
                           y3="7.32591"
                           yFract="0.82879471"
                           z3="4.05045"
                           zFract="0.48950836"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07708"
                           xFract="0.6875121"
                           y3="5.78236"
                           yFract="0.65416984"
                           z3="5.57374"
                           zFract="0.67360228"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26601"
                           xFract="0.82201811"
                           y3="7.22387"
                           yFract="0.81725073"
                           z3="7.07765"
                           zFract="0.85535406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;s12;;s8s9s10;s14s15;s12s13s16;s13s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33s34;s23s30s35;s32;s1s3s20;s32s34s37;s3s5s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.741">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5625"
                           xFract="0.96869259"
                           y3="0.12888"
                           yFract="0.01458045"
                           z3="0.00897"
                           zFract="0.00108405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66202"
                           xFract="0.18802762"
                           y3="1.72252"
                           yFract="0.1948721"
                           z3="1.30225"
                           zFract="0.1573806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.42397"
                           xFract="0.95302042"
                           y3="0.21185"
                           yFract="0.02396701"
                           z3="2.40995"
                           zFract="0.29124929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41594"
                           xFract="0.1601881"
                           y3="1.34494"
                           yFract="0.15215573"
                           z3="4.11709"
                           zFract="0.49756199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64965"
                           xFract="0.97855204"
                           y3="0.25356"
                           yFract="0.02868575"
                           z3="5.83656"
                           zFract="0.70536482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76387"
                           xFract="0.19955011"
                           y3="1.28081"
                           yFract="0.14490057"
                           z3="6.7311"
                           zFract="0.81347251"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14434"
                           xFract="0.01632947"
                           y3="2.77372"
                           yFract="0.31379644"
                           z3="0.00412"
                           zFract="0.00049791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70273"
                           xFract="0.19263322"
                           y3="4.2059"
                           yFract="0.4758218"
                           z3="1.39642"
                           zFract="0.16876131"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09592"
                           xFract="0.01085162"
                           y3="2.9743"
                           yFract="0.33648845"
                           z3="2.79357"
                           zFract="0.33761085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57268"
                           xFract="0.1779204"
                           y3="4.12853"
                           yFract="0.46706878"
                           z3="4.22873"
                           zFract="0.51105401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79582"
                           xFract="0.99508854"
                           y3="2.58909"
                           yFract="0.29290888"
                           z3="5.5795"
                           zFract="0.67429839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39463"
                           xFract="0.15777726"
                           y3="4.50854"
                           yFract="0.51006006"
                           z3="6.86113"
                           zFract="0.82918701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83214"
                           xFract="0.9991975"
                           y3="5.77395"
                           yFract="0.6532184"
                           z3="8.1823"
                           zFract="0.98885414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32662"
                           xFract="0.15008315"
                           y3="7.63711"
                           yFract="0.86400139"
                           z3="1.31855"
                           zFract="0.1593505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20984"
                           xFract="0.02373961"
                           y3="5.67156"
                           yFract="0.64163482"
                           z3="2.8043"
                           zFract="0.3389076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04835"
                           xFract="0.11860191"
                           y3="7.57899"
                           yFract="0.85742616"
                           z3="3.9921"
                           zFract="0.4824566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11294"
                           xFract="0.01277713"
                           y3="6.16876"
                           yFract="0.69788404"
                           z3="5.75245"
                           zFract="0.69519989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56126"
                           xFract="0.17662844"
                           y3="7.59405"
                           yFract="0.85912992"
                           z3="7.03827"
                           zFract="0.85059488"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11756"
                           xFract="0.35269574"
                           y3="0.09378"
                           yFract="0.01060952"
                           z3="0.07803"
                           zFract="0.00943015"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4888"
                           xFract="0.50782684"
                           y3="1.71774"
                           yFract="0.19433133"
                           z3="1.53319"
                           zFract="0.18529036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90493"
                           xFract="0.32864049"
                           y3="0.1311"
                           yFract="0.0148316"
                           z3="2.69676"
                           zFract="0.32591109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52858"
                           xFract="0.51232723"
                           y3="1.46915"
                           yFract="0.16620785"
                           z3="4.01622"
                           zFract="0.48537157"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02232"
                           xFract="0.34192105"
                           y3="8.51969"
                           yFract="0.96384941"
                           z3="5.16859"
                           zFract="0.62463875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58492"
                           xFract="0.51870108"
                           y3="1.33861"
                           yFract="0.1514396"
                           z3="6.85913"
                           zFract="0.8289453"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.23384"
                           xFract="0.36585073"
                           y3="2.94038"
                           yFract="0.33265102"
                           z3="8.12742"
                           zFract="0.98222174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18854"
                           xFract="0.47385783"
                           y3="4.65298"
                           yFract="0.52640085"
                           z3="1.5018"
                           zFract="0.18149679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05006"
                           xFract="0.34505933"
                           y3="2.94349"
                           yFract="0.33300286"
                           z3="3.06733"
                           zFract="0.37069552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37875"
                           xFract="0.49537666"
                           y3="4.66619"
                           yFract="0.52789532"
                           z3="4.08499"
                           zFract="0.49368262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09765"
                           xFract="0.35044328"
                           y3="2.74419"
                           yFract="0.31045565"
                           z3="5.43329"
                           zFract="0.65662849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11558"
                           xFract="0.46560372"
                           y3="4.57344"
                           yFract="0.51740233"
                           z3="6.89932"
                           zFract="0.83380238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78943"
                           xFract="0.31557374"
                           y3="5.84118"
                           yFract="0.66082427"
                           z3="0.0266"
                           zFract="0.00321469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38297"
                           xFract="0.49585408"
                           y3="7.19217"
                           yFract="0.81366444"
                           z3="1.38088"
                           zFract="0.16688326"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69819"
                           xFract="0.30525158"
                           y3="6.27198"
                           yFract="0.70956152"
                           z3="2.82905"
                           zFract="0.34189871"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.80609"
                           xFract="0.54372248"
                           y3="7.12835"
                           yFract="0.80644436"
                           z3="3.95951"
                           zFract="0.47851801"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81474"
                           xFract="0.31843711"
                           y3="5.94783"
                           yFract="0.67288979"
                           z3="5.3402"
                           zFract="0.6453783"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29978"
                           xFract="0.48644263"
                           y3="7.20931"
                           yFract="0.81560352"
                           z3="6.8302"
                           zFract="0.82544903"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08887"
                           xFract="0.68884593"
                           y3="8.68856"
                           yFract="0.98295401"
                           z3="0.20204"
                           zFract="0.02441711"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.9676"
                           xFract="0.78825839"
                           y3="1.72946"
                           yFract="0.19565724"
                           z3="1.29508"
                           zFract="0.15651409"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89081"
                           xFract="0.66643901"
                           y3="8.71011"
                           yFract="0.985392"
                           z3="2.62921"
                           zFract="0.31774748"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09858"
                           xFract="0.80307642"
                           y3="1.48875"
                           yFract="0.16842524"
                           z3="4.11213"
                           zFract="0.49696256"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94467"
                           xFract="0.6725323"
                           y3="8.59903"
                           yFract="0.9728253"
                           z3="5.72077"
                           zFract="0.69137127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11466"
                           xFract="0.80489558"
                           y3="1.74173"
                           yFract="0.19704537"
                           z3="7.15664"
                           zFract="0.86490023"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.61737"
                           xFract="0.6355042"
                           y3="3.27049"
                           yFract="0.36999701"
                           z3="8.20523"
                           zFract="0.9916253"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52839"
                           xFract="0.85170168"
                           y3="4.25036"
                           yFract="0.48085165"
                           z3="1.20037"
                           zFract="0.14506812"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78309"
                           xFract="0.65425243"
                           y3="3.20253"
                           yFract="0.36230856"
                           z3="2.93316"
                           zFract="0.3544807"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65106"
                           xFract="0.86557958"
                           y3="4.39304"
                           yFract="0.49699332"
                           z3="4.20511"
                           zFract="0.50819946"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74155"
                           xFract="0.64955293"
                           y3="3.12548"
                           yFract="0.35359175"
                           z3="5.50406"
                           zFract="0.66518125"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5482"
                           xFract="0.85394282"
                           y3="4.28518"
                           yFract="0.4847909"
                           z3="6.85883"
                           zFract="0.82890904"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89143"
                           xFract="0.66650915"
                           y3="5.69168"
                           yFract="0.64391104"
                           z3="8.12631"
                           zFract="0.98208759"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51054"
                           xFract="0.84968227"
                           y3="7.07707"
                           yFract="0.80064295"
                           z3="1.40694"
                           zFract="0.17003269"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2044"
                           xFract="0.70191607"
                           y3="5.75707"
                           yFract="0.65130874"
                           z3="2.85343"
                           zFract="0.3448451"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38768"
                           xFract="0.83578288"
                           y3="7.30669"
                           yFract="0.82662032"
                           z3="4.04211"
                           zFract="0.48850045"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07099"
                           xFract="0.68682313"
                           y3="5.78431"
                           yFract="0.65439045"
                           z3="5.5561"
                           zFract="0.67147043"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26109"
                           xFract="0.8214615"
                           y3="7.20954"
                           yFract="0.81562955"
                           z3="7.07755"
                           zFract="0.85534198"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s2;s2s7;s2s4s8;s9;s5;s10;;;s8s10;s14s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s29;s8s14s26;s26s31;s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33;s23s30s35;s32;s1s3s20;s32s34s37;s3s5s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.742">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5652"
                           xFract="0.96899805"
                           y3="0.13656"
                           yFract="0.0154493"
                           z3="0.00205"
                           zFract="0.00024775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67933"
                           xFract="0.18998593"
                           y3="1.72107"
                           yFract="0.19470806"
                           z3="1.30593"
                           zFract="0.15782534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43185"
                           xFract="0.9539119"
                           y3="0.2114"
                           yFract="0.0239161"
                           z3="2.41683"
                           zFract="0.29208076"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42263"
                           xFract="0.16094495"
                           y3="1.34899"
                           yFract="0.15261391"
                           z3="4.12494"
                           zFract="0.49851069"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64631"
                           xFract="0.97817418"
                           y3="0.26768"
                           yFract="0.03028317"
                           z3="5.84494"
                           zFract="0.70637756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77626"
                           xFract="0.20095181"
                           y3="1.28062"
                           yFract="0.14487908"
                           z3="6.73735"
                           zFract="0.81422784"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13605"
                           xFract="0.01539161"
                           y3="2.76305"
                           yFract="0.31258932"
                           z3="8.27322"
                           zFract="0.99984208"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69397"
                           xFract="0.19164218"
                           y3="4.2166"
                           yFract="0.47703231"
                           z3="1.40205"
                           zFract="0.16944172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0866"
                           xFract="0.00979723"
                           y3="2.96791"
                           yFract="0.33576554"
                           z3="2.76732"
                           zFract="0.33443846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57429"
                           xFract="0.17810255"
                           y3="4.13772"
                           yFract="0.46810846"
                           z3="4.21169"
                           zFract="0.50899467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80591"
                           xFract="0.99623005"
                           y3="2.59585"
                           yFract="0.29367365"
                           z3="5.58379"
                           zFract="0.67481685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39417"
                           xFract="0.15772521"
                           y3="4.50445"
                           yFract="0.50959735"
                           z3="6.86912"
                           zFract="0.83015262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82383"
                           xFract="0.99825737"
                           y3="5.77785"
                           yFract="0.65365962"
                           z3="8.18828"
                           zFract="0.98957684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32633"
                           xFract="0.15005034"
                           y3="7.64398"
                           yFract="0.8647786"
                           z3="1.30957"
                           zFract="0.15826525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21338"
                           xFract="0.0241401"
                           y3="5.68634"
                           yFract="0.64330691"
                           z3="2.81203"
                           zFract="0.3398418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04645"
                           xFract="0.11838696"
                           y3="7.58123"
                           yFract="0.85767957"
                           z3="3.99265"
                           zFract="0.48252307"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10576"
                           xFract="0.01196484"
                           y3="6.17864"
                           yFract="0.69900179"
                           z3="5.75662"
                           zFract="0.69570384"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55135"
                           xFract="0.1755073"
                           y3="7.60128"
                           yFract="0.85994787"
                           z3="7.03719"
                           zFract="0.85046436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10964"
                           xFract="0.35179973"
                           y3="0.0855"
                           yFract="0.00967278"
                           z3="0.10213"
                           zFract="0.0123427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48894"
                           xFract="0.50784268"
                           y3="1.68808"
                           yFract="0.19097584"
                           z3="1.53195"
                           zFract="0.1851405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8957"
                           xFract="0.32759628"
                           y3="0.12334"
                           yFract="0.0139537"
                           z3="2.70047"
                           zFract="0.32635945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52074"
                           xFract="0.51144027"
                           y3="1.46404"
                           yFract="0.16562975"
                           z3="4.02549"
                           zFract="0.48649188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01871"
                           xFract="0.34151264"
                           y3="8.53215"
                           yFract="0.96525904"
                           z3="5.17217"
                           zFract="0.6250714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57464"
                           xFract="0.51753809"
                           y3="1.35006"
                           yFract="0.15273496"
                           z3="6.85143"
                           zFract="0.82801473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.22629"
                           xFract="0.36499658"
                           y3="2.9442"
                           yFract="0.33308318"
                           z3="8.15262"
                           zFract="0.98526723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18885"
                           xFract="0.4738929"
                           y3="4.66026"
                           yFract="0.52722445"
                           z3="1.50088"
                           zFract="0.1813856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05398"
                           xFract="0.34550281"
                           y3="2.93015"
                           yFract="0.33149368"
                           z3="3.06219"
                           zFract="0.37007434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37197"
                           xFract="0.49460963"
                           y3="4.67088"
                           yFract="0.52842591"
                           z3="4.10115"
                           zFract="0.4956356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08816"
                           xFract="0.34936966"
                           y3="2.75099"
                           yFract="0.31122495"
                           z3="5.43625"
                           zFract="0.65698622"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11832"
                           xFract="0.4659137"
                           y3="4.56117"
                           yFract="0.5160142"
                           z3="6.88847"
                           zFract="0.83249112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78257"
                           xFract="0.31479766"
                           y3="5.81787"
                           yFract="0.65818716"
                           z3="0.02147"
                           zFract="0.00259471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39119"
                           xFract="0.49678403"
                           y3="7.20275"
                           yFract="0.81486138"
                           z3="1.36048"
                           zFract="0.16441786"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70122"
                           xFract="0.30559437"
                           y3="6.27809"
                           yFract="0.71025276"
                           z3="2.80559"
                           zFract="0.3390635"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.79808"
                           xFract="0.5428163"
                           y3="7.13145"
                           yFract="0.80679507"
                           z3="3.95196"
                           zFract="0.47760557"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80772"
                           xFract="0.31764293"
                           y3="5.95635"
                           yFract="0.67385368"
                           z3="5.35358"
                           zFract="0.64699532"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28821"
                           xFract="0.48513369"
                           y3="7.20426"
                           yFract="0.81503221"
                           z3="6.82093"
                           zFract="0.82432872"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09549"
                           xFract="0.68959486"
                           y3="8.67551"
                           yFract="0.98147764"
                           z3="0.19336"
                           zFract="0.0233681"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.96328"
                           xFract="0.78776966"
                           y3="1.72424"
                           yFract="0.19506669"
                           z3="1.29355"
                           zFract="0.15632918"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88384"
                           xFract="0.66565048"
                           y3="8.7161"
                           yFract="0.98606966"
                           z3="2.62949"
                           zFract="0.31778132"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11483"
                           xFract="0.80491482"
                           y3="1.48828"
                           yFract="0.16837207"
                           z3="4.11672"
                           zFract="0.49751728"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93376"
                           xFract="0.67129803"
                           y3="8.6014"
                           yFract="0.97309342"
                           z3="5.73374"
                           zFract="0.69293873"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11408"
                           xFract="0.80482997"
                           y3="1.74573"
                           yFract="0.19749789"
                           z3="7.15518"
                           zFract="0.86472378"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63501"
                           xFract="0.63749985"
                           y3="3.26258"
                           yFract="0.36910214"
                           z3="8.21744"
                           zFract="0.99310091"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52646"
                           xFract="0.85148333"
                           y3="4.24381"
                           yFract="0.48011063"
                           z3="1.20231"
                           zFract="0.14530257"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79115"
                           xFract="0.65516427"
                           y3="3.21246"
                           yFract="0.36343196"
                           z3="2.94339"
                           zFract="0.35571702"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6695"
                           xFract="0.86766573"
                           y3="4.38081"
                           yFract="0.49560972"
                           z3="4.20112"
                           zFract="0.50771726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74787"
                           xFract="0.65026792"
                           y3="3.12852"
                           yFract="0.35393567"
                           z3="5.4987"
                           zFract="0.66453348"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55358"
                           xFract="0.85455147"
                           y3="4.28289"
                           yFract="0.48453183"
                           z3="6.87555"
                           zFract="0.8309297"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89849"
                           xFract="0.66730786"
                           y3="5.70243"
                           yFract="0.6451272"
                           z3="8.13461"
                           zFract="0.98309067"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52352"
                           xFract="0.85115072"
                           y3="7.07897"
                           yFract="0.8008579"
                           z3="1.38865"
                           zFract="0.16782229"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20319"
                           xFract="0.70177918"
                           y3="5.75231"
                           yFract="0.65077023"
                           z3="2.84049"
                           zFract="0.34328127"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39839"
                           xFract="0.83699452"
                           y3="7.28876"
                           yFract="0.82459186"
                           z3="4.03483"
                           zFract="0.48762064"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06455"
                           xFract="0.68609456"
                           y3="5.78603"
                           yFract="0.65458504"
                           z3="5.53859"
                           zFract="0.6693543"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25735"
                           xFract="0.82103839"
                           y3="7.19606"
                           yFract="0.81410453"
                           z3="7.07699"
                           zFract="0.8552743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;;s2;s2s4s8;s9;s5;s7s10;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s29;s8s14s26;s26s31;s8s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33;s23s30s35;s32;s1s3s20;s32s34s37;s3s5s11s22;s34s36;s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s29s30s40s42s45s46;s11s13s42s43s46s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.743">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56879"
                           xFract="0.96940419"
                           y3="0.14443"
                           yFract="0.01633965"
                           z3="8.26969"
                           zFract="0.99941547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69664"
                           xFract="0.19194424"
                           y3="1.71815"
                           yFract="0.19437771"
                           z3="1.31032"
                           zFract="0.15835589"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44071"
                           xFract="0.95491425"
                           y3="0.21137"
                           yFract="0.02391271"
                           z3="2.42499"
                           zFract="0.29306691"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4288"
                           xFract="0.16164298"
                           y3="1.35276"
                           yFract="0.15304042"
                           z3="4.13265"
                           zFract="0.49944246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64234"
                           xFract="0.97772505"
                           y3="0.27978"
                           yFract="0.03165207"
                           z3="5.85206"
                           zFract="0.70723804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78836"
                           xFract="0.20232071"
                           y3="1.28065"
                           yFract="0.14488247"
                           z3="6.74444"
                           zFract="0.81508469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12796"
                           xFract="0.01447637"
                           y3="2.75282"
                           yFract="0.31143198"
                           z3="8.26702"
                           zFract="0.9990928"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68468"
                           xFract="0.19059119"
                           y3="4.2276"
                           yFract="0.47827676"
                           z3="1.40774"
                           zFract="0.17012937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07671"
                           xFract="0.00867835"
                           y3="2.96032"
                           yFract="0.33490687"
                           z3="2.74088"
                           zFract="0.33124312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57451"
                           xFract="0.17812744"
                           y3="4.14861"
                           yFract="0.46934047"
                           z3="4.19601"
                           zFract="0.5070997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81624"
                           xFract="0.9973987"
                           y3="2.60406"
                           yFract="0.29460247"
                           z3="5.58795"
                           zFract="0.67531959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39458"
                           xFract="0.1577716"
                           y3="4.49838"
                           yFract="0.50891064"
                           z3="6.87618"
                           zFract="0.83100584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81702"
                           xFract="0.99748694"
                           y3="5.78248"
                           yFract="0.65418342"
                           z3="8.19547"
                           zFract="0.99044578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32589"
                           xFract="0.15000056"
                           y3="7.65016"
                           yFract="0.86547776"
                           z3="1.30063"
                           zFract="0.15718482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21678"
                           xFract="0.02452475"
                           y3="5.70107"
                           yFract="0.64497335"
                           z3="2.81872"
                           zFract="0.3406503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04479"
                           xFract="0.11819916"
                           y3="7.58457"
                           yFract="0.85805743"
                           z3="3.99351"
                           zFract="0.482627"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09839"
                           xFract="0.01113106"
                           y3="6.18776"
                           yFract="0.70003355"
                           z3="5.75917"
                           zFract="0.69601202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5415"
                           xFract="0.17439295"
                           y3="7.60832"
                           yFract="0.86074432"
                           z3="7.03595"
                           zFract="0.8503145"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10237"
                           xFract="0.35097727"
                           y3="0.07713"
                           yFract="0.00872587"
                           z3="0.12617"
                           zFract="0.015248"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48905"
                           xFract="0.50785512"
                           y3="1.65796"
                           yFract="0.1875683"
                           z3="1.53006"
                           zFract="0.18491209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88738"
                           xFract="0.32665502"
                           y3="0.11467"
                           yFract="0.01297284"
                           z3="2.70393"
                           zFract="0.3267776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51408"
                           xFract="0.51068681"
                           y3="1.45714"
                           yFract="0.16484914"
                           z3="4.0359"
                           zFract="0.48774995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01558"
                           xFract="0.34115854"
                           y3="8.54491"
                           yFract="0.9667026"
                           z3="5.17607"
                           zFract="0.62554273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56426"
                           xFract="0.51636378"
                           y3="1.3612"
                           yFract="0.15399525"
                           z3="6.84393"
                           zFract="0.82710834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.2171"
                           xFract="0.3639569"
                           y3="2.94705"
                           yFract="0.33340561"
                           z3="8.17785"
                           zFract="0.98831635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19006"
                           xFract="0.47402979"
                           y3="4.66692"
                           yFract="0.52797791"
                           z3="1.50061"
                           zFract="0.18135297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05794"
                           xFract="0.34595081"
                           y3="2.91668"
                           yFract="0.32996979"
                           z3="3.05471"
                           zFract="0.36917036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36456"
                           xFract="0.49377132"
                           y3="4.67566"
                           yFract="0.52896668"
                           z3="4.11761"
                           zFract="0.49762484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07901"
                           xFract="0.3483345"
                           y3="2.75848"
                           yFract="0.31207231"
                           z3="5.44034"
                           zFract="0.65748051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12209"
                           xFract="0.46634021"
                           y3="4.54981"
                           yFract="0.51472902"
                           z3="6.87556"
                           zFract="0.83093091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77503"
                           xFract="0.31394464"
                           y3="5.7967"
                           yFract="0.65579216"
                           z3="0.0167"
                           zFract="0.00201824"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3998"
                           xFract="0.49775809"
                           y3="7.21335"
                           yFract="0.81606058"
                           z3="1.34007"
                           zFract="0.16195126"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70429"
                           xFract="0.30594169"
                           y3="6.28318"
                           yFract="0.7108286"
                           z3="2.7826"
                           zFract="0.3362851"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.78817"
                           xFract="0.54169516"
                           y3="7.13558"
                           yFract="0.8072623"
                           z3="3.94571"
                           zFract="0.47685024"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7998"
                           xFract="0.31674692"
                           y3="5.96559"
                           yFract="0.67489902"
                           z3="5.36685"
                           zFract="0.64859903"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27713"
                           xFract="0.48388019"
                           y3="7.19948"
                           yFract="0.81449144"
                           z3="6.81256"
                           zFract="0.82331718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10011"
                           xFract="0.69011753"
                           y3="8.66266"
                           yFract="0.98002389"
                           z3="0.18404"
                           zFract="0.02224176"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.95983"
                           xFract="0.78737936"
                           y3="1.71998"
                           yFract="0.19458475"
                           z3="1.29304"
                           zFract="0.15626755"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8773"
                           xFract="0.66491059"
                           y3="8.72254"
                           yFract="0.98679823"
                           z3="2.6298"
                           zFract="0.31781878"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13124"
                           xFract="0.80677131"
                           y3="1.48767"
                           yFract="0.16830305"
                           z3="4.1215"
                           zFract="0.49809496"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9233"
                           xFract="0.67011467"
                           y3="8.60438"
                           yFract="0.97343056"
                           z3="5.7453"
                           zFract="0.69433579"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11295"
                           xFract="0.80470213"
                           y3="1.74905"
                           yFract="0.19787349"
                           z3="7.15229"
                           zFract="0.86437452"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65248"
                           xFract="0.63947626"
                           y3="3.25472"
                           yFract="0.36821292"
                           z3="8.22979"
                           zFract="0.99459345"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52388"
                           xFract="0.85119145"
                           y3="4.23782"
                           yFract="0.47943297"
                           z3="1.20525"
                           zFract="0.14565788"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80001"
                           xFract="0.65616662"
                           y3="3.2225"
                           yFract="0.36456781"
                           z3="2.95255"
                           zFract="0.35682404"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.68728"
                           xFract="0.86967722"
                           y3="4.36847"
                           yFract="0.49421367"
                           z3="4.19841"
                           zFract="0.50738975"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75436"
                           xFract="0.65100215"
                           y3="3.13161"
                           yFract="0.35428524"
                           z3="5.49363"
                           zFract="0.66392076"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55856"
                           xFract="0.85511487"
                           y3="4.28047"
                           yFract="0.48425805"
                           z3="6.8915"
                           zFract="0.83285731"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90483"
                           xFract="0.66802512"
                           y3="5.71299"
                           yFract="0.64632188"
                           z3="8.14408"
                           zFract="0.98423515"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.53609"
                           xFract="0.85257279"
                           y3="7.08098"
                           yFract="0.8010853"
                           z3="1.37057"
                           zFract="0.16563727"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20165"
                           xFract="0.70160495"
                           y3="5.74579"
                           yFract="0.65003261"
                           z3="2.82584"
                           zFract="0.34151077"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40992"
                           xFract="0.83829893"
                           y3="7.27226"
                           yFract="0.82272518"
                           z3="4.02862"
                           zFract="0.48687014"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0579"
                           xFract="0.68534223"
                           y3="5.78743"
                           yFract="0.65474342"
                           z3="5.5214"
                           zFract="0.66727684"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25482"
                           xFract="0.82075216"
                           y3="7.1836"
                           yFract="0.8126949"
                           z3="7.07581"
                           zFract="0.85513169"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;;s2;s2s4s8;s9;s5;s7;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s29;s8s14s26;s26s31;s8s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33;s23s30s35;s32;s3s20;s32s34s37;s3s5s11s22;s34s36;s1s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s45s46;s11s13s42s43s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.744">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57321"
                           xFract="0.96990423"
                           y3="0.15244"
                           yFract="0.01724584"
                           z3="8.26294"
                           zFract="0.99859972"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71365"
                           xFract="0.19386862"
                           y3="1.7139"
                           yFract="0.1938969"
                           z3="1.31534"
                           zFract="0.15896257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45044"
                           xFract="0.95601502"
                           y3="0.21175"
                           yFract="0.0239557"
                           z3="2.43428"
                           zFract="0.29418964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43435"
                           xFract="0.16227086"
                           y3="1.35628"
                           yFract="0.15343864"
                           z3="4.14015"
                           zFract="0.50034886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63782"
                           xFract="0.97721369"
                           y3="0.28982"
                           yFract="0.03278791"
                           z3="5.85786"
                           zFract="0.70793898"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8001"
                           xFract="0.20364888"
                           y3="1.28089"
                           yFract="0.14490962"
                           z3="6.75237"
                           zFract="0.81604305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12032"
                           xFract="0.01361204"
                           y3="2.7430"
                           yFract="0.31032102"
                           z3="8.26025"
                           zFract="0.99827462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67488"
                           xFract="0.18948249"
                           y3="4.23877"
                           yFract="0.47954045"
                           z3="1.41354"
                           zFract="0.17083032"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06642"
                           xFract="0.00751423"
                           y3="2.95153"
                           yFract="0.33391244"
                           z3="2.71449"
                           zFract="0.32805381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57344"
                           xFract="0.17800638"
                           y3="4.16101"
                           yFract="0.47074331"
                           z3="4.18163"
                           zFract="0.50536184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82681"
                           xFract="0.9985945"
                           y3="2.61367"
                           yFract="0.29568967"
                           z3="5.59198"
                           zFract="0.67580663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3957"
                           xFract="0.15789831"
                           y3="4.49042"
                           yFract="0.50801011"
                           z3="6.88221"
                           zFract="0.83173458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81191"
                           xFract="0.99690884"
                           y3="5.78768"
                           yFract="0.65477171"
                           z3="8.20369"
                           zFract="0.99143919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32522"
                           xFract="0.14992476"
                           y3="7.65561"
                           yFract="0.86609433"
                           z3="1.29179"
                           zFract="0.15611648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2200"
                           xFract="0.02488904"
                           y3="5.71561"
                           yFract="0.64661828"
                           z3="2.8243"
                           zFract="0.34132466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04349"
                           xFract="0.11805209"
                           y3="7.5890"
                           yFract="0.85855861"
                           z3="3.99474"
                           zFract="0.48277565"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09094"
                           xFract="0.01028822"
                           y3="6.19596"
                           yFract="0.70096123"
                           z3="5.76016"
                           zFract="0.69613166"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53182"
                           xFract="0.17329783"
                           y3="7.61512"
                           yFract="0.86151361"
                           z3="7.03461"
                           zFract="0.85015256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09584"
                           xFract="0.35023851"
                           y3="0.06874"
                           yFract="0.00777669"
                           z3="0.14979"
                           zFract="0.01810255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48921"
                           xFract="0.50787322"
                           y3="1.62764"
                           yFract="0.18413814"
                           z3="1.52759"
                           zFract="0.18461358"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88004"
                           xFract="0.32582463"
                           y3="0.10511"
                           yFract="0.0118913"
                           z3="2.70722"
                           zFract="0.32717521"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50868"
                           xFract="0.5100759"
                           y3="1.44858"
                           yFract="0.16388073"
                           z3="4.04736"
                           zFract="0.48913493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01293"
                           xFract="0.34085874"
                           y3="8.55784"
                           yFract="0.9681654"
                           z3="5.18029"
                           zFract="0.62605273"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55376"
                           xFract="0.51517589"
                           y3="1.37201"
                           yFract="0.15521821"
                           z3="6.83678"
                           zFract="0.82624424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.20659"
                           xFract="0.36276788"
                           y3="2.94911"
                           yFract="0.33363866"
                           z3="8.20289"
                           zFract="0.9913425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1922"
                           xFract="0.47427189"
                           y3="4.67291"
                           yFract="0.52865557"
                           z3="1.50103"
                           zFract="0.18140373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06195"
                           xFract="0.34640447"
                           y3="2.9033"
                           yFract="0.32845608"
                           z3="3.04504"
                           zFract="0.36800171"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35651"
                           xFract="0.49286061"
                           y3="4.68043"
                           yFract="0.52950632"
                           z3="4.13414"
                           zFract="0.49962254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07021"
                           xFract="0.34733894"
                           y3="2.7667"
                           yFract="0.31300225"
                           z3="5.44541"
                           zFract="0.65809323"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1269"
                           xFract="0.46688437"
                           y3="4.53931"
                           yFract="0.51354113"
                           z3="6.86089"
                           zFract="0.829158"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76697"
                           xFract="0.3130328"
                           y3="5.77788"
                           yFract="0.65366301"
                           z3="0.01226"
                           zFract="0.00148166"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40873"
                           xFract="0.49876836"
                           y3="7.2238"
                           yFract="0.81724281"
                           z3="1.31979"
                           zFract="0.15950036"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70739"
                           xFract="0.3062924"
                           y3="6.28726"
                           yFract="0.71129018"
                           z3="2.76025"
                           zFract="0.33358404"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.77652"
                           xFract="0.54037717"
                           y3="7.14063"
                           yFract="0.80783362"
                           z3="3.94068"
                           zFract="0.47624235"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79096"
                           xFract="0.31574683"
                           y3="5.97545"
                           yFract="0.6760145"
                           z3="5.37986"
                           zFract="0.65017133"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2666"
                           xFract="0.48268891"
                           y3="7.19497"
                           yFract="0.81398121"
                           z3="6.8052"
                           zFract="0.82242771"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10277"
                           xFract="0.69041846"
                           y3="8.6502"
                           yFract="0.97861427"
                           z3="0.17416"
                           zFract="0.02104773"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.95728"
                           xFract="0.78709087"
                           y3="1.71656"
                           yFract="0.19419783"
                           z3="1.29356"
                           zFract="0.15633039"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87135"
                           xFract="0.66423746"
                           y3="8.72931"
                           yFract="0.98756414"
                           z3="2.63015"
                           zFract="0.31786108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14766"
                           xFract="0.80862894"
                           y3="1.48694"
                           yFract="0.16822047"
                           z3="4.12643"
                           zFract="0.49869076"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91339"
                           xFract="0.66899353"
                           y3="8.6079"
                           yFract="0.97382878"
                           z3="5.75536"
                           zFract="0.69555157"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11122"
                           xFract="0.80450641"
                           y3="1.75163"
                           yFract="0.19816537"
                           z3="7.14794"
                           zFract="0.86384881"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66937"
                           xFract="0.64138706"
                           y3="3.24709"
                           yFract="0.36734973"
                           z3="8.24216"
                           zFract="0.9960884"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52071"
                           xFract="0.85083282"
                           y3="4.23245"
                           yFract="0.47882545"
                           z3="1.20916"
                           zFract="0.14613041"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80944"
                           xFract="0.65723346"
                           y3="3.23245"
                           yFract="0.36569347"
                           z3="2.9606"
                           zFract="0.3577969"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70429"
                           xFract="0.87160159"
                           y3="4.35617"
                           yFract="0.49282214"
                           z3="4.19698"
                           zFract="0.50721693"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76098"
                           xFract="0.65175108"
                           y3="3.13473"
                           yFract="0.35463822"
                           z3="5.4889"
                           zFract="0.66334912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56306"
                           xFract="0.85562396"
                           y3="4.2780"
                           yFract="0.48397862"
                           z3="6.90649"
                           zFract="0.83466889"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91029"
                           xFract="0.66864282"
                           y3="5.72315"
                           yFract="0.6474713"
                           z3="8.15462"
                           zFract="0.98550894"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54812"
                           xFract="0.85393377"
                           y3="7.08321"
                           yFract="0.80133758"
                           z3="1.35302"
                           zFract="0.1635163"/>
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                           id="a51"
                           x3="6.19975"
                           xFract="0.70139"
                           y3="5.7377"
                           yFract="0.64911737"
                           z3="2.80968"
                           zFract="0.33955779"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42205"
                           xFract="0.83967122"
                           y3="7.25727"
                           yFract="0.82102933"
                           z3="4.02342"
                           zFract="0.48624171"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05119"
                           xFract="0.68458311"
                           y3="5.78849"
                           yFract="0.65486334"
                           z3="5.50468"
                           zFract="0.66525618"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25349"
                           xFract="0.8206017"
                           y3="7.17233"
                           yFract="0.8114199"
                           z3="7.0739"
                           zFract="0.85490086"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s2s4s8;s9;s5;s7;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s29;s8s26;s26s31;s8s14s15s16s26s28s32;s23s28s32s33;s10s12s18s23s28s30s33;s23s30s35;s32;s3s20;s32s34s37;s3s5s11s22;s34s36;s1s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s45s46;s11s13s42s43s47;s30s36s43s48;s37s39;s26s28s34s44s45s46s50;s34s39s41s50s51;s28s30s34s36s46s47s48s49s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.745">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57838"
                           xFract="0.97048913"
                           y3="0.16056"
                           yFract="0.01816447"
                           z3="8.25648"
                           zFract="0.99781901"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73004"
                           xFract="0.19572285"
                           y3="1.70844"
                           yFract="0.1932792"
                           z3="1.32092"
                           zFract="0.15963693"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46093"
                           xFract="0.95720178"
                           y3="0.21251"
                           yFract="0.02404168"
                           z3="2.44454"
                           zFract="0.29542959"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43923"
                           xFract="0.16282294"
                           y3="1.3596"
                           yFract="0.15381424"
                           z3="4.14737"
                           zFract="0.50122142"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63281"
                           xFract="0.9766469"
                           y3="0.29781"
                           yFract="0.03369184"
                           z3="5.86231"
                           zFract="0.70847678"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81139"
                           xFract="0.20492614"
                           y3="1.28132"
                           yFract="0.14495827"
                           z3="6.76112"
                           zFract="0.81710051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11332"
                           xFract="0.01282012"
                           y3="2.73358"
                           yFract="0.30925532"
                           z3="8.25313"
                           zFract="0.99741415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6646"
                           xFract="0.1883195"
                           y3="4.24997"
                           yFract="0.48080753"
                           z3="1.41948"
                           zFract="0.17154818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05591"
                           xFract="0.00632521"
                           y3="2.94153"
                           yFract="0.33278112"
                           z3="2.68836"
                           zFract="0.32489593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57122"
                           xFract="0.17775523"
                           y3="4.17472"
                           yFract="0.47229435"
                           z3="4.16845"
                           zFract="0.503769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.8376"
                           xFract="0.9998152"
                           y3="2.6246"
                           yFract="0.2969262"
                           z3="5.59592"
                           zFract="0.67628279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39735"
                           xFract="0.15808497"
                           y3="4.48068"
                           yFract="0.50690821"
                           z3="6.88714"
                           zFract="0.83233039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8087"
                           xFract="0.99654568"
                           y3="5.79324"
                           yFract="0.65540072"
                           z3="8.21276"
                           zFract="0.99253532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32424"
                           xFract="0.1498139"
                           y3="7.66024"
                           yFract="0.86661813"
                           z3="1.28312"
                           zFract="0.15506869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22297"
                           xFract="0.02522504"
                           y3="5.72987"
                           yFract="0.64823155"
                           z3="2.8287"
                           zFract="0.34185641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04265"
                           xFract="0.11795706"
                           y3="7.59452"
                           yFract="0.8591831"
                           z3="3.99636"
                           zFract="0.48297143"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08356"
                           xFract="0.00945331"
                           y3="6.2031"
                           yFract="0.70176899"
                           z3="5.75964"
                           zFract="0.69606882"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5224"
                           xFract="0.17223213"
                           y3="7.62164"
                           yFract="0.86225123"
                           z3="7.0332"
                           zFract="0.84998215"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09008"
                           xFract="0.34958687"
                           y3="0.0604"
                           yFract="0.00683317"
                           z3="0.17265"
                           zFract="0.02086524"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48947"
                           xFract="0.50790264"
                           y3="1.59737"
                           yFract="0.18071363"
                           z3="1.52462"
                           zFract="0.18425465"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87369"
                           xFract="0.32510624"
                           y3="0.09469"
                           yFract="0.01071247"
                           z3="2.71041"
                           zFract="0.32756073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5046"
                           xFract="0.50961432"
                           y3="1.43855"
                           yFract="0.16274601"
                           z3="4.05976"
                           zFract="0.4906335"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01077"
                           xFract="0.34061438"
                           y3="8.57084"
                           yFract="0.96963611"
                           z3="5.18482"
                           zFract="0.62660019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54317"
                           xFract="0.51397782"
                           y3="1.38247"
                           yFract="0.15640157"
                           z3="6.83012"
                           zFract="0.82543936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1951"
                           xFract="0.36146799"
                           y3="2.9506"
                           yFract="0.33380722"
                           z3="8.22749"
                           zFract="0.99431548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19526"
                           xFract="0.47461808"
                           y3="4.67819"
                           yFract="0.5292529"
                           z3="1.50214"
                           zFract="0.18153788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06598"
                           xFract="0.34686039"
                           y3="2.89023"
                           yFract="0.32697745"
                           z3="3.03343"
                           zFract="0.36659861"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34781"
                           xFract="0.49187636"
                           y3="4.68507"
                           yFract="0.53003125"
                           z3="4.15053"
                           zFract="0.50160331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06175"
                           xFract="0.34638184"
                           y3="2.77566"
                           yFract="0.31401592"
                           z3="5.45127"
                           zFract="0.65880143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13277"
                           xFract="0.46754846"
                           y3="4.52958"
                           yFract="0.51244036"
                           z3="6.8448"
                           zFract="0.82721348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75855"
                           xFract="0.31208023"
                           y3="5.76153"
                           yFract="0.6518133"
                           z3="0.00807"
                           zFract="0.00097528"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41789"
                           xFract="0.49980465"
                           y3="7.23396"
                           yFract="0.81839223"
                           z3="1.2998"
                           zFract="0.15708451"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71048"
                           xFract="0.30664197"
                           y3="6.29038"
                           yFract="0.71164315"
                           z3="2.73869"
                           zFract="0.33097845"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.76332"
                           xFract="0.53888383"
                           y3="7.14651"
                           yFract="0.80849884"
                           z3="3.93678"
                           zFract="0.47577102"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78114"
                           xFract="0.31463588"
                           y3="5.98583"
                           yFract="0.67718881"
                           z3="5.39246"
                           zFract="0.65169407"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2567"
                           xFract="0.48156891"
                           y3="7.19075"
                           yFract="0.8135038"
                           z3="6.79895"
                           zFract="0.82167238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10353"
                           xFract="0.69050444"
                           y3="8.63829"
                           yFract="0.97726686"
                           z3="0.16378"
                           zFract="0.01979328"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.95565"
                           xFract="0.78690647"
                           y3="1.71382"
                           yFract="0.19388785"
                           z3="1.29515"
                           zFract="0.15652255"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86613"
                           xFract="0.66364691"
                           y3="8.73628"
                           yFract="0.98835267"
                           z3="2.6306"
                           zFract="0.31791547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16394"
                           xFract="0.81047073"
                           y3="1.48612"
                           yFract="0.1681277"
                           z3="4.13148"
                           zFract="0.49930107"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90411"
                           xFract="0.66794366"
                           y3="8.61188"
                           yFract="0.97427905"
                           z3="5.76388"
                           zFract="0.69658123"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10884"
                           xFract="0.80423715"
                           y3="1.7534"
                           yFract="0.19836562"
                           z3="7.14213"
                           zFract="0.86314665"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68531"
                           xFract="0.64319039"
                           y3="3.23982"
                           yFract="0.36652726"
                           z3="8.25445"
                           zFract="0.99757368"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51704"
                           xFract="0.85041763"
                           y3="4.22778"
                           yFract="0.47829713"
                           z3="1.21396"
                           zFract="0.14671051"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81926"
                           xFract="0.65834441"
                           y3="3.24212"
                           yFract="0.36678746"
                           z3="2.96753"
                           zFract="0.35863441"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.72044"
                           xFract="0.87342867"
                           y3="4.34404"
                           yFract="0.49144985"
                           z3="4.19679"
                           zFract="0.50719397"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76775"
                           xFract="0.65251699"
                           y3="3.13783"
                           yFract="0.35498893"
                           z3="5.48453"
                           zFract="0.66282099"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56699"
                           xFract="0.85606857"
                           y3="4.27558"
                           yFract="0.48370484"
                           z3="6.92039"
                           zFract="0.83634874"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91471"
                           xFract="0.66914286"
                           y3="5.7327"
                           yFract="0.64855171"
                           z3="8.16615"
                           zFract="0.98690237"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55947"
                           xFract="0.85521782"
                           y3="7.0858"
                           yFract="0.80163059"
                           z3="1.33631"
                           zFract="0.16149685"/>
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                           id="a51"
                           x3="6.19748"
                           xFract="0.70113319"
                           y3="5.72829"
                           yFract="0.6480528"
                           z3="2.79224"
                           zFract="0.33745012"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43452"
                           xFract="0.84108198"
                           y3="7.24386"
                           yFract="0.81951223"
                           z3="4.01916"
                           zFract="0.48572688"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04456"
                           xFract="0.68383305"
                           y3="5.78918"
                           yFract="0.6549414"
                           z3="5.48857"
                           zFract="0.66330924"/>
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                           id="a54"
                           x3="7.25334"
                           xFract="0.82058473"
                           y3="7.16237"
                           yFract="0.81029311"
                           z3="7.07111"
                           zFract="0.85456368"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s2s4s8;s9;s5;s7;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s29;s8s26;s26s31;s8s14s15s16s26s32;s23s28s32s33;s10s12s18s23s28s30s33;s23s30s35;s32;s3s20;s32s34s37;s3s5s11s22;s34s36;s1s5s11s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s11s45;s22s24s28s30s40s42s45s46;s11s13s42s43s47;s30s36s43s48;s37;s26s28s34s44s45s46s50;s34s39s51;s28s30s34s36s46s47s48s49s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.746">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5842"
                           xFract="0.97114755"
                           y3="0.16873"
                           yFract="0.01908876"
                           z3="8.25041"
                           zFract="0.99708543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.74548"
                           xFract="0.19746961"
                           y3="1.70192"
                           yFract="0.19254158"
                           z3="1.32699"
                           zFract="0.1603705"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47209"
                           xFract="0.95846433"
                           y3="0.21363"
                           yFract="0.02416839"
                           z3="2.4556"
                           zFract="0.29676622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44339"
                           xFract="0.16329357"
                           y3="1.36273"
                           yFract="0.15416835"
                           z3="4.15425"
                           zFract="0.50205289"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62741"
                           xFract="0.97603599"
                           y3="0.30379"
                           yFract="0.03436836"
                           z3="5.86537"
                           zFract="0.70884659"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82214"
                           xFract="0.20614231"
                           y3="1.28191"
                           yFract="0.14502502"
                           z3="6.77067"
                           zFract="0.81825466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10716"
                           xFract="0.01212322"
                           y3="2.72453"
                           yFract="0.30823148"
                           z3="8.24586"
                           zFract="0.99653555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65384"
                           xFract="0.1871022"
                           y3="4.26107"
                           yFract="0.48206329"
                           z3="1.42557"
                           zFract="0.17228417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04534"
                           xFract="0.0051294"
                           y3="2.93035"
                           yFract="0.3315163"
                           z3="2.66274"
                           zFract="0.32179968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56799"
                           xFract="0.17738982"
                           y3="4.18948"
                           yFract="0.47396417"
                           z3="4.15639"
                           zFract="0.50231151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0094"
                           xFract="0.00106344"
                           y3="2.63671"
                           yFract="0.29829623"
                           z3="5.59979"
                           zFract="0.67675049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39937"
                           xFract="0.1583135"
                           y3="4.46928"
                           yFract="0.5056185"
                           z3="6.89093"
                           zFract="0.83278842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80753"
                           xFract="0.99641332"
                           y3="5.79895"
                           yFract="0.6560467"
                           z3="8.22244"
                           zFract="0.99370518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32288"
                           xFract="0.14966004"
                           y3="7.66402"
                           yFract="0.86704577"
                           z3="1.27468"
                           zFract="0.15404869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22563"
                           xFract="0.02552597"
                           y3="5.74375"
                           yFract="0.64980182"
                           z3="2.83188"
                           zFract="0.34224072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04239"
                           xFract="0.11792765"
                           y3="7.60107"
                           yFract="0.85992411"
                           z3="3.9984"
                           zFract="0.48321797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07637"
                           xFract="0.00863989"
                           y3="6.20902"
                           yFract="0.70243874"
                           z3="5.75769"
                           zFract="0.69583315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51333"
                           xFract="0.17120602"
                           y3="7.62786"
                           yFract="0.86295492"
                           z3="7.03172"
                           zFract="0.84980329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08511"
                           xFract="0.34902461"
                           y3="0.05215"
                           yFract="0.00589983"
                           z3="0.19442"
                           zFract="0.02349621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4899"
                           xFract="0.50795128"
                           y3="1.56742"
                           yFract="0.17732533"
                           z3="1.52119"
                           zFract="0.18384012"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86837"
                           xFract="0.32450438"
                           y3="0.08345"
                           yFract="0.00944086"
                           z3="2.7136"
                           zFract="0.32794625"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50185"
                           xFract="0.50930321"
                           y3="1.42724"
                           yFract="0.16146649"
                           z3="4.07302"
                           zFract="0.49223601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00909"
                           xFract="0.34042431"
                           y3="8.58379"
                           yFract="0.97110117"
                           z3="5.18969"
                           zFract="0.62718874"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53249"
                           xFract="0.51276957"
                           y3="1.39258"
                           yFract="0.15754533"
                           z3="6.82406"
                           zFract="0.82470699"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.18298"
                           xFract="0.36009683"
                           y3="2.95173"
                           yFract="0.33393506"
                           z3="8.25143"
                           zFract="0.9972087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19922"
                           xFract="0.47506608"
                           y3="4.68275"
                           yFract="0.52976879"
                           z3="1.50395"
                           zFract="0.18175662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07003"
                           xFract="0.34731858"
                           y3="2.87764"
                           yFract="0.32555311"
                           z3="3.02015"
                           zFract="0.36499369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33846"
                           xFract="0.49081858"
                           y3="4.6895"
                           yFract="0.53053243"
                           z3="4.16656"
                           zFract="0.50354058"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05361"
                           xFract="0.34546095"
                           y3="2.78533"
                           yFract="0.3151099"
                           z3="5.45772"
                           zFract="0.65958093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13963"
                           xFract="0.46832454"
                           y3="4.52057"
                           yFract="0.51142104"
                           z3="6.82765"
                           zFract="0.82514085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74998"
                           xFract="0.31111069"
                           y3="5.74775"
                           yFract="0.65025435"
                           z3="0.0041"
                           zFract="0.0004955"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42723"
                           xFract="0.5008613"
                           y3="7.24365"
                           yFract="0.81948848"
                           z3="1.28027"
                           zFract="0.15472426"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71355"
                           xFract="0.30698929"
                           y3="6.29258"
                           yFract="0.71189204"
                           z3="2.71801"
                           zFract="0.32847921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.74877"
                           xFract="0.53723776"
                           y3="7.15311"
                           yFract="0.80924551"
                           z3="3.93391"
                           zFract="0.47542417"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77032"
                           xFract="0.31341179"
                           y3="5.99663"
                           yFract="0.67841063"
                           z3="5.4045"
                           zFract="0.65314914"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2475"
                           xFract="0.48052809"
                           y3="7.18684"
                           yFract="0.81306145"
                           z3="6.79389"
                           zFract="0.82106086"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10247"
                           xFract="0.69038452"
                           y3="8.62713"
                           yFract="0.97600431"
                           z3="0.15298"
                           zFract="0.01848807"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.95498"
                           xFract="0.78683067"
                           y3="1.7116"
                           yFract="0.1936367"
                           z3="1.29777"
                           zFract="0.15683918"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86179"
                           xFract="0.66315592"
                           y3="8.74332"
                           yFract="0.98914912"
                           z3="2.63118"
                           zFract="0.31798556"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17995"
                           xFract="0.81228197"
                           y3="1.48523"
                           yFract="0.16802701"
                           z3="4.1366"
                           zFract="0.49991983"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89553"
                           xFract="0.66697299"
                           y3="8.61624"
                           yFract="0.9747723"
                           z3="5.77085"
                           zFract="0.69742358"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10579"
                           xFract="0.8038921"
                           y3="1.75432"
                           yFract="0.1984697"
                           z3="7.13487"
                           zFract="0.86226926"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69995"
                           xFract="0.64484664"
                           y3="3.23306"
                           yFract="0.36576248"
                           z3="8.26655"
                           zFract="0.999036"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51295"
                           xFract="0.84995492"
                           y3="4.22391"
                           yFract="0.47785931"
                           z3="1.21958"
                           zFract="0.1473897"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82926"
                           xFract="0.65947573"
                           y3="3.25133"
                           yFract="0.36782941"
                           z3="2.97335"
                           zFract="0.35933777"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.73569"
                           xFract="0.87515394"
                           y3="4.33224"
                           yFract="0.4901149"
                           z3="4.19776"
                           zFract="0.50731119"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.77464"
                           xFract="0.65329647"
                           y3="3.14089"
                           yFract="0.35533511"
                           z3="5.48055"
                           zFract="0.66234"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5703"
                           xFract="0.85644304"
                           y3="4.27329"
                           yFract="0.48344576"
                           z3="6.93309"
                           zFract="0.83788358"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9180"
                           xFract="0.66951507"
                           y3="5.74147"
                           yFract="0.64954388"
                           z3="8.17854"
                           zFract="0.98839974"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56999"
                           xFract="0.85640797"
                           y3="7.08887"
                           yFract="0.80197791"
                           z3="1.32075"
                           zFract="0.15961638"/>
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                           id="a51"
                           x3="6.19485"
                           xFract="0.70083565"
                           y3="5.71786"
                           yFract="0.64687283"
                           z3="2.77377"
                           zFract="0.33521797"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44708"
                           xFract="0.84250292"
                           y3="7.23206"
                           yFract="0.81817728"
                           z3="4.01577"
                           zFract="0.48531719"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03813"
                           xFract="0.68310561"
                           y3="5.78953"
                           yFract="0.654981"
                           z3="5.47319"
                           zFract="0.66145052"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.25432"
                           xFract="0.8206956"
                           y3="7.1538"
                           yFract="0.80932357"
                           z3="7.06735"
                           zFract="0.85410928"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s2s4s8;s9;s4s6s7s10;s7s11;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;;s6s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s27s28;s25s28s29;s8s26;s26s31;s8s14s15s16s26s32;s23s28s32s33;s10s12s18s23s28s30;s23s30s35;s32;s3s20;s32s34s37;s3s5s22;s34s36;s1s5s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s45;s22s24s28s30s40s42s45s46;s13s42s43s47;s30s36s43s48;s37;s26s28s34s44s45s46s50;s39s51;s28s30s34s36s46s47s48s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.747">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59058"
                           xFract="0.97186934"
                           y3="0.17694"
                           yFract="0.02001757"
                           z3="8.24485"
                           zFract="0.99641349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75968"
                           xFract="0.19907609"
                           y3="1.69441"
                           yFract="0.19169196"
                           z3="1.33351"
                           zFract="0.16115846"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4838"
                           xFract="0.9597891"
                           y3="0.21507"
                           yFract="0.0243313"
                           z3="2.46731"
                           zFract="0.29818141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44678"
                           xFract="0.16367709"
                           y3="1.36573"
                           yFract="0.15450774"
                           z3="4.16076"
                           zFract="0.50283964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62172"
                           xFract="0.97539227"
                           y3="0.30781"
                           yFract="0.03482316"
                           z3="5.86705"
                           zFract="0.70904962"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83225"
                           xFract="0.20728607"
                           y3="1.28266"
                           yFract="0.14510987"
                           z3="6.78098"
                           zFract="0.81950065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10197"
                           xFract="0.01153607"
                           y3="2.71586"
                           yFract="0.30725062"
                           z3="8.23862"
                           zFract="0.99566058"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64263"
                           xFract="0.18583399"
                           y3="4.27195"
                           yFract="0.48329417"
                           z3="1.43183"
                           zFract="0.17304071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03485"
                           xFract="0.00394265"
                           y3="2.91803"
                           yFract="0.33012252"
                           z3="2.63782"
                           zFract="0.31878802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56394"
                           xFract="0.17693163"
                           y3="4.20506"
                           yFract="0.47572677"
                           z3="4.14537"
                           zFract="0.50097971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02067"
                           xFract="0.00233844"
                           y3="2.64984"
                           yFract="0.29978165"
                           z3="5.60362"
                           zFract="0.67721336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40164"
                           xFract="0.15857031"
                           y3="4.45635"
                           yFract="0.50415571"
                           z3="6.89355"
                           zFract="0.83310505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80854"
                           xFract="0.99652758"
                           y3="5.8046"
                           yFract="0.6566859"
                           z3="8.2325"
                           zFract="0.99492096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32107"
                           xFract="0.14945527"
                           y3="7.66689"
                           yFract="0.86737046"
                           z3="1.26652"
                           zFract="0.15306253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22793"
                           xFract="0.02578617"
                           y3="5.75718"
                           yFract="0.65132118"
                           z3="2.8338"
                           zFract="0.34247276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0428"
                           xFract="0.11797403"
                           y3="7.60863"
                           yFract="0.86077939"
                           z3="4.00089"
                           zFract="0.4835189"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06951"
                           xFract="0.0078638"
                           y3="6.21362"
                           yFract="0.70295914"
                           z3="5.75437"
                           zFract="0.69543192"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50465"
                           xFract="0.17022404"
                           y3="7.63374"
                           yFract="0.86362013"
                           z3="7.03021"
                           zFract="0.8496208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08095"
                           xFract="0.34855398"
                           y3="0.04405"
                           yFract="0.00498346"
                           z3="0.21477"
                           zFract="0.02595556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49052"
                           xFract="0.50802143"
                           y3="1.53803"
                           yFract="0.17400038"
                           z3="1.51735"
                           zFract="0.18337605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8641"
                           xFract="0.32402131"
                           y3="0.07145"
                           yFract="0.00808328"
                           z3="2.71686"
                           zFract="0.32834023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50042"
                           xFract="0.50914143"
                           y3="1.41487"
                           yFract="0.16006705"
                           z3="4.0870"
                           zFract="0.49392553"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00787"
                           xFract="0.34028629"
                           y3="8.5966"
                           yFract="0.97255039"
                           z3="5.1949"
                           zFract="0.62781839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52175"
                           xFract="0.51155454"
                           y3="1.40236"
                           yFract="0.15865177"
                           z3="6.8187"
                           zFract="0.82405922"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.17054"
                           xFract="0.35868947"
                           y3="2.95271"
                           yFract="0.33404593"
                           z3="8.27446"
                           zFract="0.99999194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20402"
                           xFract="0.47560911"
                           y3="4.68657"
                           yFract="0.53020095"
                           z3="1.5064"
                           zFract="0.18205271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07411"
                           xFract="0.34778016"
                           y3="2.86569"
                           yFract="0.32420119"
                           z3="3.0055"
                           zFract="0.36322319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32845"
                           xFract="0.48968612"
                           y3="4.69364"
                           yFract="0.53100079"
                           z3="4.18202"
                           zFract="0.50540897"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04575"
                           xFract="0.34457173"
                           y3="2.79569"
                           yFract="0.31628195"
                           z3="5.46454"
                           zFract="0.66040515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14741"
                           xFract="0.46920471"
                           y3="4.51223"
                           yFract="0.51047752"
                           z3="6.8098"
                           zFract="0.82298363"/>
                     <atom elementType="Cu"
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                           xFract="0.31014228"
                           y3="5.73657"
                           yFract="0.64898953"
                           z3="0.00027"
                           zFract="0.00003263"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.50192927"
                           y3="7.25273"
                           yFract="0.82051572"
                           z3="1.26137"
                           zFract="0.15244014"/>
                     <atom elementType="Cu"
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                           xFract="0.30733095"
                           y3="6.2939"
                           yFract="0.71204138"
                           z3="2.69832"
                           zFract="0.32609962"/>
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                           xFract="0.53546385"
                           y3="7.16031"
                           yFract="0.81006006"
                           z3="3.93196"
                           zFract="0.47518851"/>
                     <atom elementType="Cu"
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                           xFract="0.31207231"
                           y3="6.00775"
                           yFract="0.67966866"
                           z3="5.41589"
                           zFract="0.65452566"/>
                     <atom elementType="Cu"
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                           xFract="0.47957439"
                           y3="7.18326"
                           yFract="0.81265644"
                           z3="6.79007"
                           zFract="0.8205992"/>
                     <atom elementType="Cu"
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                           xFract="0.69007228"
                           y3="8.61687"
                           yFract="0.97484358"
                           z3="0.14182"
                           zFract="0.01713935"/>
                     <atom elementType="Cu"
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                           y3="1.70975"
                           yFract="0.19342741"
                           z3="1.3014"
                           zFract="0.15727788"/>
                     <atom elementType="Cu"
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                           xFract="0.66277693"
                           y3="8.75028"
                           yFract="0.98993651"
                           z3="2.63194"
                           zFract="0.31807741"/>
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                           xFract="0.81405022"
                           y3="1.48432"
                           yFract="0.16792406"
                           z3="4.14178"
                           zFract="0.50054585"/>
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                           xFract="0.6660849"
                           y3="8.6209"
                           yFract="0.9752995"
                           z3="5.77626"
                           zFract="0.69807739"/>
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                           xFract="0.80346786"
                           y3="1.75437"
                           yFract="0.19847535"
                           z3="7.12621"
                           zFract="0.86122267"/>
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                           xFract="0.64632414"
                           y3="3.22691"
                           yFract="0.36506672"
                           z3="0.00385"
                           zFract="0.00046528"/>
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                           xFract="0.84945714"
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                           yFract="0.47751765"
                           z3="1.22593"
                           zFract="0.14815711"/>
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                           xFract="0.66060705"
                           y3="3.25994"
                           yFract="0.36880347"
                           z3="2.97809"
                           zFract="0.35991062"/>
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                           xFract="0.87677059"
                           y3="4.32088"
                           yFract="0.48882972"
                           z3="4.1998"
                           zFract="0.50755773"/>
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                           xFract="0.65408952"
                           y3="3.14388"
                           yFract="0.35567337"
                           z3="5.47695"
                           zFract="0.66190493"/>
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                           xFract="0.85674284"
                           y3="4.27123"
                           yFract="0.48321271"
                           z3="6.94449"
                           zFract="0.8392613"/>
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                           yFract="0.65043423"
                           z3="8.19169"
                           zFract="0.98998895"/>
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                           xFract="0.85749177"
                           y3="7.09258"
                           yFract="0.80239763"
                           z3="1.30661"
                           zFract="0.15790752"/>
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                           xFract="0.70049626"
                           y3="5.70672"
                           yFract="0.64561254"
                           z3="2.75453"
                           zFract="0.33289276"/>
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                           xFract="0.84390349"
                           y3="7.22184"
                           yFract="0.81702107"
                           z3="4.01314"
                           zFract="0.48499934"/>
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                           x3="6.03203"
                           xFract="0.68241551"
                           y3="5.78955"
                           yFract="0.65498326"
                           z3="5.45864"
                           zFract="0.65969211"/>
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                           xFract="0.82092412"
                           y3="7.14668"
                           yFract="0.80851807"
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                           zFract="0.85353281"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="8.59741"
                           xFract="0.97264203"
                           y3="0.18516"
                           yFract="0.02094752"
                           z3="8.23989"
                           zFract="0.99581406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.77234"
                           xFract="0.20050834"
                           y3="1.6860"
                           yFract="0.19074052"
                           z3="1.34043"
                           zFract="0.16199476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49599"
                           xFract="0.96116818"
                           y3="0.21681"
                           yFract="0.02452814"
                           z3="2.47951"
                           zFract="0.29965581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44942"
                           xFract="0.16397576"
                           y3="1.36864"
                           yFract="0.15483696"
                           z3="4.16684"
                           zFract="0.50357442"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61585"
                           xFract="0.97472818"
                           y3="0.30998"
                           yFract="0.03506865"
                           z3="5.86732"
                           zFract="0.70908225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84166"
                           xFract="0.20835064"
                           y3="1.28355"
                           yFract="0.14521055"
                           z3="6.79202"
                           zFract="0.82083487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09785"
                           xFract="0.01106996"
                           y3="2.70757"
                           yFract="0.30631276"
                           z3="8.23156"
                           zFract="0.99480736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6310"
                           xFract="0.18451826"
                           y3="4.28248"
                           yFract="0.48448545"
                           z3="1.43828"
                           zFract="0.17382021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02459"
                           xFract="0.00278192"
                           y3="2.90459"
                           yFract="0.32860202"
                           z3="2.61381"
                           zFract="0.31588635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55922"
                           xFract="0.17639765"
                           y3="4.22122"
                           yFract="0.47755498"
                           z3="4.13529"
                           zFract="0.49976152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03216"
                           xFract="0.00363832"
                           y3="2.66382"
                           yFract="0.30136323"
                           z3="5.60744"
                           zFract="0.67767502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40402"
                           xFract="0.15883956"
                           y3="4.44203"
                           yFract="0.50253566"
                           z3="6.89502"
                           zFract="0.83328271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81183"
                           xFract="0.99689979"
                           y3="5.80995"
                           yFract="0.65729116"
                           z3="8.2427"
                           zFract="0.99615366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31874"
                           xFract="0.14919167"
                           y3="7.66881"
                           yFract="0.86758767"
                           z3="1.25873"
                           zFract="0.15212109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22982"
                           xFract="0.02599999"
                           y3="5.7701"
                           yFract="0.65278285"
                           z3="2.83447"
                           zFract="0.34255373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04395"
                           xFract="0.11810413"
                           y3="7.61711"
                           yFract="0.86173875"
                           z3="4.00386"
                           zFract="0.48387783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06311"
                           xFract="0.00713976"
                           y3="6.21678"
                           yFract="0.70331664"
                           z3="5.7498"
                           zFract="0.69487963"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49641"
                           xFract="0.16929183"
                           y3="7.63926"
                           yFract="0.86424462"
                           z3="7.02865"
                           zFract="0.84943227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07758"
                           xFract="0.34817272"
                           y3="0.03612"
                           yFract="0.00408633"
                           z3="0.23342"
                           zFract="0.02820947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49137"
                           xFract="0.50811759"
                           y3="1.50942"
                           yFract="0.17076368"
                           z3="1.51312"
                           zFract="0.18286484"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8609"
                           xFract="0.32365929"
                           y3="0.05871"
                           yFract="0.00664198"
                           z3="2.7203"
                           zFract="0.32875596"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50025"
                           xFract="0.5091222"
                           y3="1.40168"
                           yFract="0.15857484"
                           z3="4.10159"
                           zFract="0.49568878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0071"
                           xFract="0.34019918"
                           y3="8.60918"
                           yFract="0.97397359"
                           z3="5.20047"
                           zFract="0.62849154"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51099"
                           xFract="0.51033724"
                           y3="1.41179"
                           yFract="0.1597186"
                           z3="6.81411"
                           zFract="0.82350451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.15809"
                           xFract="0.35728098"
                           y3="2.95376"
                           yFract="0.33416472"
                           z3="0.02187"
                           zFract="0.00264305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20957"
                           xFract="0.47623699"
                           y3="4.68964"
                           yFract="0.53054827"
                           z3="1.50946"
                           zFract="0.18242252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07822"
                           xFract="0.34824513"
                           y3="2.85454"
                           yFract="0.32293977"
                           z3="2.98979"
                           zFract="0.36132459"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31779"
                           xFract="0.48848014"
                           y3="4.6974"
                           yFract="0.53142617"
                           z3="4.19673"
                           zFract="0.50718671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03812"
                           xFract="0.34370854"
                           y3="2.80668"
                           yFract="0.31752527"
                           z3="5.4715"
                           zFract="0.66124628"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.47017991"
                           y3="4.50455"
                           yFract="0.50960867"
                           z3="6.79158"
                           zFract="0.82078169"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.30919423"
                           y3="5.72797"
                           yFract="0.6480166"
                           z3="8.27107"
                           zFract="0.99958225"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.50300063"
                           y3="7.26104"
                           yFract="0.82145584"
                           z3="1.24327"
                           zFract="0.1502527"/>
                     <atom elementType="Cu"
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                           xFract="0.30766469"
                           y3="6.29438"
                           yFract="0.71209568"
                           z3="2.67967"
                           zFract="0.32384571"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.5335836"
                           y3="7.1680"
                           yFract="0.81093004"
                           z3="3.9308"
                           zFract="0.47504832"/>
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                           xFract="0.3106163"
                           y3="6.01908"
                           yFract="0.68095045"
                           z3="5.42655"
                           zFract="0.65581395"/>
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                           xFract="0.47871572"
                           y3="7.18003"
                           yFract="0.81229102"
                           z3="6.78755"
                           zFract="0.82029465"/>
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                           xFract="0.68958468"
                           y3="8.60767"
                           yFract="0.97380276"
                           z3="0.13037"
                           zFract="0.01575558"/>
                     <atom elementType="Cu"
                           id="a38"
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                           xFract="0.78700715"
                           y3="1.70809"
                           yFract="0.19323961"
                           z3="1.30597"
                           zFract="0.15783018"/>
                     <atom elementType="Cu"
                           id="a39"
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                           xFract="0.66252238"
                           y3="8.75702"
                           yFract="0.99069902"
                           z3="2.63295"
                           zFract="0.31819947"/>
                     <atom elementType="Cu"
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                           x3="7.21075"
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                           y3="1.48342"
                           yFract="0.16782224"
                           z3="4.14697"
                           zFract="0.50117308"/>
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                           xFract="0.6652828"
                           y3="8.62579"
                           yFract="0.97585271"
                           z3="5.78013"
                           zFract="0.69854509"/>
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                           yFract="0.19838032"
                           z3="7.11621"
                           zFract="0.86001415"/>
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                           y3="3.22143"
                           yFract="0.36444676"
                           z3="0.01531"
                           zFract="0.00185026"/>
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                           xFract="0.84893447"
                           y3="4.21879"
                           yFract="0.47728007"
                           z3="1.2329"
                           zFract="0.14899946"/>
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                           x3="5.84911"
                           xFract="0.6617214"
                           y3="3.2678"
                           yFract="0.36969269"
                           z3="2.98182"
                           zFract="0.3603614"/>
                     <atom elementType="Cu"
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                           x3="7.7633"
                           xFract="0.87827751"
                           y3="4.31006"
                           yFract="0.48760563"
                           z3="4.20279"
                           zFract="0.50791908"/>
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                           xFract="0.65489502"
                           y3="3.14675"
                           yFract="0.35599806"
                           z3="5.47373"
                           zFract="0.66151578"/>
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                           xFract="0.85696231"
                           y3="4.2695"
                           yFract="0.48301699"
                           z3="6.95458"
                           zFract="0.8404807"/>
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                           xFract="0.66986012"
                           y3="5.75621"
                           yFract="0.65121144"
                           z3="8.20546"
                           zFract="0.9916531"/>
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                           xFract="0.85845226"
                           y3="7.09708"
                           yFract="0.80290672"
                           z3="1.29413"
                           zFract="0.15639928"/>
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                           id="a51"
                           x3="6.18849"
                           xFract="0.70011614"
                           y3="5.69519"
                           yFract="0.64430813"
                           z3="2.73479"
                           zFract="0.33050712"/>
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                           id="a52"
                           x3="7.47142"
                           xFract="0.84525655"
                           y3="7.21322"
                           yFract="0.81604587"
                           z3="4.01117"
                           zFract="0.48476126"/>
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                           x3="6.02636"
                           xFract="0.68177405"
                           y3="5.78929"
                           yFract="0.65495385"
                           z3="5.44498"
                           zFract="0.65804126"/>
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                           x3="7.2593"
                           xFract="0.82125899"
                           y3="7.14102"
                           yFract="0.80787774"
                           z3="7.05676"
                           zFract="0.85282945"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.749">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.60458"
                           xFract="0.97345318"
                           y3="0.19338"
                           yFract="0.02187746"
                           z3="8.23559"
                           zFract="0.99529439"/>
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                           xFract="0.20174034"
                           y3="1.67675"
                           yFract="0.18969405"
                           z3="1.34771"
                           zFract="0.16287457"/>
                     <atom elementType="Cu"
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                           x3="8.50856"
                           xFract="0.96259025"
                           y3="0.2188"
                           yFract="0.02475328"
                           z3="2.49205"
                           zFract="0.30117131"/>
                     <atom elementType="Cu"
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                           y3="1.37149"
                           yFract="0.15515938"
                           z3="4.17245"
                           zFract="0.50425241"/>
                     <atom elementType="Cu"
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                           x3="8.6099"
                           xFract="0.97405505"
                           y3="0.31037"
                           yFract="0.03511277"
                           z3="5.86623"
                           zFract="0.70895052"/>
                     <atom elementType="Cu"
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                           x3="1.85028"
                           xFract="0.20932584"
                           y3="1.28457"
                           yFract="0.14532595"
                           z3="6.80373"
                           zFract="0.82225005"/>
                     <atom elementType="Cu"
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                           x3="0.09486"
                           xFract="0.0107317"
                           y3="2.69965"
                           yFract="0.30541675"
                           z3="8.22482"
                           zFract="0.99399281"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6190"
                           xFract="0.18316068"
                           y3="4.2926"
                           yFract="0.48563034"
                           z3="1.4449"
                           zFract="0.17462026"/>
                     <atom elementType="Cu"
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                           x3="0.01467"
                           xFract="0.00165965"
                           y3="2.89009"
                           yFract="0.32696161"
                           z3="2.59088"
                           zFract="0.31311519"/>
                     <atom elementType="Cu"
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                           x3="1.55401"
                           xFract="0.17580823"
                           y3="4.23773"
                           yFract="0.47942279"
                           z3="4.12606"
                           zFract="0.49864604"/>
                     <atom elementType="Cu"
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                           x3="0.04389"
                           xFract="0.00496536"
                           y3="2.67844"
                           yFract="0.30301722"
                           z3="5.61129"
                           zFract="0.6781403"/>
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                           xFract="0.15911221"
                           y3="4.42647"
                           yFract="0.50077532"
                           z3="6.89535"
                           zFract="0.83332259"/>
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                           y3="5.81482"
                           yFract="0.65784211"
                           z3="8.25283"
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                           xFract="0.14886472"
                           y3="7.66976"
                           yFract="0.86769515"
                           z3="1.25137"
                           zFract="0.15123161"/>
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                           xFract="0.0261629"
                           y3="5.78246"
                           yFract="0.65418116"
                           z3="2.83386"
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                           yFract="0.86279653"
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                           y3="6.21841"
                           yFract="0.70350104"
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                           xFract="0.16841279"
                           y3="7.64443"
                           yFract="0.86482951"
                           z3="7.02705"
                           zFract="0.84923891"/>
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                           xFract="0.34787519"
                           y3="0.02838"
                           yFract="0.00321069"
                           z3="0.2501"
                           zFract="0.03022529"/>
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                           xFract="0.50824203"
                           y3="1.4818"
                           yFract="0.16763897"
                           z3="1.50854"
                           zFract="0.18231133"/>
                     <atom elementType="Cu"
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                           x3="2.85876"
                           xFract="0.32341718"
                           y3="0.04532"
                           yFract="0.00512714"
                           z3="2.7240"
                           zFract="0.32920312"/>
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                           x3="4.5013"
                           xFract="0.50924099"
                           y3="1.38789"
                           yFract="0.15701475"
                           z3="4.11664"
                           zFract="0.49750761"/>
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                           x3="3.00673"
                           xFract="0.34015732"
                           y3="8.62141"
                           yFract="0.9753572"
                           z3="5.20644"
                           zFract="0.62921303"/>
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                           xFract="0.50912333"
                           y3="1.4209"
                           yFract="0.16074923"
                           z3="6.81036"
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                           xFract="0.3559019"
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                           yFract="0.53081073"
                           z3="1.51305"
                           zFract="0.18285638"/>
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                           y3="2.84429"
                           yFract="0.32178016"
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                           zFract="0.35933536"/>
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                           yFract="0.5318029"
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                           yFract="0.31883421"
                           z3="5.47839"
                           zFract="0.66207896"/>
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                           yFract="0.50881561"
                           z3="6.77335"
                           zFract="0.81857854"/>
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                           y3="5.72192"
                           yFract="0.64733215"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s2s4s8;s8s9;s4s6s7s10;s7s11;;;s8s10;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;s6;s2s8s20;s8s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s26;s8s14s15s16s26s32;s23s28s33;s10s12s18s23s28s30;s23s30s31s35;s32;s3s20;s32s34s37;s3s5;s34s36;s1s5s24;s20s25s26s38;s38s43;s22s26s28s38s40s44;s45;s22s24s28s30s40s42s45s46;s13s42s47;s30s36s48;s37;s26s28s34s44s45s46s50;s39s51;s28s30s34s36s46s47s48s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.750">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61199"
                           xFract="0.97429149"
                           y3="0.20156"
                           yFract="0.02280288"
                           z3="8.23203"
                           zFract="0.99486416"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79211"
                           xFract="0.20274496"
                           y3="1.66667"
                           yFract="0.18855368"
                           z3="1.35532"
                           zFract="0.16379426"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52146"
                           xFract="0.96404965"
                           y3="0.22103"
                           yFract="0.02500556"
                           z3="2.50482"
                           zFract="0.3027146"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45245"
                           xFract="0.16431855"
                           y3="1.37432"
                           yFract="0.15547954"
                           z3="4.17757"
                           zFract="0.50487117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60396"
                           xFract="0.97338304"
                           y3="0.30911"
                           yFract="0.03497023"
                           z3="5.86378"
                           zFract="0.70865443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85806"
                           xFract="0.21020601"
                           y3="1.28571"
                           yFract="0.14545492"
                           z3="6.81608"
                           zFract="0.82374259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09302"
                           xFract="0.01052354"
                           y3="2.69212"
                           yFract="0.30456487"
                           z3="8.21849"
                           zFract="0.99322781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60667"
                           xFract="0.18176576"
                           y3="4.3022"
                           yFract="0.48671641"
                           z3="1.45168"
                           zFract="0.17543964"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00521"
                           xFract="0.00058942"
                           y3="2.87458"
                           yFract="0.32520693"
                           z3="2.5692"
                           zFract="0.3104951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54846"
                           xFract="0.17518035"
                           y3="4.2544"
                           yFract="0.4813087"
                           z3="4.1176"
                           zFract="0.49762363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05584"
                           xFract="0.00631729"
                           y3="2.69351"
                           yFract="0.30472212"
                           z3="5.61519"
                           zFract="0.67861163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40879"
                           xFract="0.1593792"
                           y3="4.40983"
                           yFract="0.49889281"
                           z3="6.89459"
                           zFract="0.83323074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82545"
                           xFract="0.99844065"
                           y3="5.81901"
                           yFract="0.65831613"
                           z3="8.26266"
                           zFract="0.99856588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31235"
                           xFract="0.14846876"
                           y3="7.66972"
                           yFract="0.86769062"
                           z3="1.24449"
                           zFract="0.15040014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23221"
                           xFract="0.02627038"
                           y3="5.79426"
                           yFract="0.65551611"
                           z3="2.83201"
                           zFract="0.34225643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.04873"
                           xFract="0.1186449"
                           y3="7.63657"
                           yFract="0.8639403"
                           z3="4.01132"
                           zFract="0.48477939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05219"
                           xFract="0.00590436"
                           y3="6.21843"
                           yFract="0.70350331"
                           z3="5.73723"
                           zFract="0.69336051"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48135"
                           xFract="0.16758806"
                           y3="7.64923"
                           yFract="0.86537255"
                           z3="7.02541"
                           zFract="0.84904071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07302"
                           xFract="0.34765684"
                           y3="0.02084"
                           yFract="0.00235767"
                           z3="0.26459"
                           zFract="0.03197645"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49383"
                           xFract="0.50839589"
                           y3="1.45535"
                           yFract="0.16464663"
                           z3="1.50362"
                           zFract="0.18171674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85768"
                           xFract="0.323295"
                           y3="0.03131"
                           yFract="0.00354216"
                           z3="2.72804"
                           zFract="0.32969137"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50347"
                           xFract="0.50948648"
                           y3="1.37373"
                           yFract="0.1554128"
                           z3="4.13201"
                           zFract="0.49936512"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00673"
                           xFract="0.34015732"
                           y3="8.63324"
                           yFract="0.97669555"
                           z3="5.21285"
                           zFract="0.6299877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48958"
                           xFract="0.50791508"
                           y3="1.42969"
                           yFract="0.16174366"
                           z3="6.8075"
                           zFract="0.82270567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13419"
                           xFract="0.35457712"
                           y3="2.95673"
                           yFract="0.33450072"
                           z3="0.06186"
                           zFract="0.00747596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22255"
                           xFract="0.47770545"
                           y3="4.69353"
                           yFract="0.53098835"
                           z3="1.51711"
                           zFract="0.18334704"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08673"
                           xFract="0.34920788"
                           y3="2.83503"
                           yFract="0.32073256"
                           z3="2.95642"
                           zFract="0.35729174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29455"
                           xFract="0.48585095"
                           y3="4.70359"
                           yFract="0.53212646"
                           z3="4.2232"
                           zFract="0.51038569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02331"
                           xFract="0.34203305"
                           y3="2.83029"
                           yFract="0.32019632"
                           z3="5.48502"
                           zFract="0.66288021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17535"
                           xFract="0.47236562"
                           y3="4.49121"
                           yFract="0.50809949"
                           z3="6.75542"
                           zFract="0.81641165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71744"
                           xFract="0.30742937"
                           y3="5.7183"
                           yFract="0.64692261"
                           z3="8.26375"
                           zFract="0.99869761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46495"
                           xFract="0.50512864"
                           y3="7.27486"
                           yFract="0.82301933"
                           z3="1.21015"
                           zFract="0.14625006"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72514"
                           xFract="0.30830049"
                           y3="6.29303"
                           yFract="0.71194295"
                           z3="2.64564"
                           zFract="0.31973309"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.68115"
                           xFract="0.52958777"
                           y3="7.18444"
                           yFract="0.81278993"
                           z3="3.9305"
                           zFract="0.47501206"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71682"
                           xFract="0.30735923"
                           y3="6.04201"
                           yFract="0.68354456"
                           z3="5.4454"
                           zFract="0.65809202"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21905"
                           xFract="0.47730949"
                           y3="7.17467"
                           yFract="0.81168463"
                           z3="6.78641"
                           zFract="0.82015688"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08276"
                           xFract="0.68815469"
                           y3="8.59301"
                           yFract="0.97214425"
                           z3="0.10669"
                           zFract="0.01289379"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.96189"
                           xFract="0.78761241"
                           y3="1.70477"
                           yFract="0.19286401"
                           z3="1.31758"
                           zFract="0.15923328"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85538"
                           xFract="0.66243074"
                           y3="8.76923"
                           yFract="0.99208037"
                           z3="2.6359"
                           zFract="0.31855599"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23935"
                           xFract="0.81900201"
                           y3="1.48187"
                           yFract="0.16764689"
                           z3="4.15736"
                           zFract="0.50242874"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86868"
                           xFract="0.6639354"
                           y3="8.63605"
                           yFract="0.97701345"
                           z3="5.78333"
                           zFract="0.69893182"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08665"
                           xFract="0.80172676"
                           y3="1.7492"
                           yFract="0.19789046"
                           z3="7.09257"
                           zFract="0.85715719"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74067"
                           xFract="0.64945337"
                           y3="3.21263"
                           yFract="0.3634512"
                           z3="0.03683"
                           zFract="0.00445101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49452"
                           xFract="0.8478699"
                           y3="4.21751"
                           yFract="0.47713526"
                           z3="1.24816"
                           zFract="0.15084367"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86779"
                           xFract="0.66383471"
                           y3="3.28085"
                           yFract="0.37116906"
                           z3="2.98652"
                           zFract="0.36092941"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.7870"
                           xFract="0.88095874"
                           y3="4.29042"
                           yFract="0.48538372"
                           z3="4.21113"
                           zFract="0.508927"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80331"
                           xFract="0.65653996"
                           y3="3.15202"
                           yFract="0.35659427"
                           z3="5.4683"
                           zFract="0.66085955"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57665"
                           xFract="0.85716143"
                           y3="4.26736"
                           yFract="0.48277489"
                           z3="6.9708"
                           zFract="0.84244094"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91958"
                           xFract="0.66969381"
                           y3="5.76682"
                           yFract="0.65241177"
                           z3="8.23426"
                           zFract="0.99513366"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60141"
                           xFract="0.85996257"
                           y3="7.10899"
                           yFract="0.80425412"
                           z3="1.27476"
                           zFract="0.15405836"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18075"
                           xFract="0.69924049"
                           y3="5.6722"
                           yFract="0.64170722"
                           z3="2.69485"
                           zFract="0.32568026"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49316"
                           xFract="0.84771604"
                           y3="7.20057"
                           yFract="0.81461475"
                           z3="4.00883"
                           zFract="0.48447847"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01669"
                           xFract="0.68068006"
                           y3="5.7881"
                           yFract="0.65481922"
                           z3="5.4205"
                           zFract="0.65508279"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26759"
                           xFract="0.82219686"
                           y3="7.13396"
                           yFract="0.80707903"
                           z3="7.04217"
                           zFract="0.8510662"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s2s4s8;s8s9;s4s6s7s10;s7s11;;;s8s10s14;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;s6s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s26;s8s14s15s16s26s32;s23s28s33;s10s12s17s18s23s28s30;s23s30s31s35;s32;s3s20;s32s34s37;s3s5;s34s36;s1s5s24;s20s25s26s38;s38s43;s22s26s28s38s40s44;s45;s22s24s28s30s40s42s45s46;s13s42s47;s30s36s48;s37;s26s28s34s44s45s46s50;s39s51;s28s30s34s36s46s47s48s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.751">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61954"
                           xFract="0.97514564"
                           y3="0.20971"
                           yFract="0.02372491"
                           z3="8.22921"
                           zFract="0.99452335"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79882"
                           xFract="0.20350407"
                           y3="1.65579"
                           yFract="0.1873228"
                           z3="1.36321"
                           zFract="0.16474779"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5346"
                           xFract="0.96553621"
                           y3="0.22346"
                           yFract="0.02528047"
                           z3="2.51767"
                           zFract="0.30426755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45292"
                           xFract="0.16437172"
                           y3="1.37718"
                           yFract="0.1558031"
                           z3="4.18217"
                           zFract="0.5054271"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59813"
                           xFract="0.97272348"
                           y3="0.30631"
                           yFract="0.03465346"
                           z3="5.86004"
                           zFract="0.70820244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86494"
                           xFract="0.21098436"
                           y3="1.28698"
                           yFract="0.1455986"
                           z3="6.82899"
                           zFract="0.8253028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09231"
                           xFract="0.01044321"
                           y3="2.68499"
                           yFract="0.30375824"
                           z3="8.21267"
                           zFract="0.99252445"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59407"
                           xFract="0.1803403"
                           y3="4.31122"
                           yFract="0.48773686"
                           z3="1.45859"
                           zFract="0.17627474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83551"
                           xFract="0.99957875"
                           y3="2.85814"
                           yFract="0.32334704"
                           z3="2.54888"
                           zFract="0.30803937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54272"
                           xFract="0.17453097"
                           y3="4.27107"
                           yFract="0.48319461"
                           z3="4.10985"
                           zFract="0.49668702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06802"
                           xFract="0.00769524"
                           y3="2.7088"
                           yFract="0.30645191"
                           z3="5.61918"
                           zFract="0.67909383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41108"
                           xFract="0.15963828"
                           y3="4.39225"
                           yFract="0.49690395"
                           z3="6.89281"
                           zFract="0.83301562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83574"
                           xFract="0.99960477"
                           y3="5.82241"
                           yFract="0.65870078"
                           z3="8.27204"
                           zFract="0.99969948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30822"
                           xFract="0.14800152"
                           y3="7.6687"
                           yFract="0.86757523"
                           z3="1.23815"
                           zFract="0.14963394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23265"
                           xFract="0.02632016"
                           y3="5.80551"
                           yFract="0.65678885"
                           z3="2.82893"
                           zFract="0.34188421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.05243"
                           xFract="0.11906349"
                           y3="7.64734"
                           yFract="0.86515873"
                           z3="4.01583"
                           zFract="0.48532444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04788"
                           xFract="0.00541676"
                           y3="6.21678"
                           yFract="0.70331664"
                           z3="5.72943"
                           zFract="0.69241785"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47454"
                           xFract="0.16681763"
                           y3="7.65365"
                           yFract="0.86587259"
                           z3="7.02371"
                           zFract="0.84883526"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07172"
                           xFract="0.34750977"
                           y3="0.01347"
                           yFract="0.00152389"
                           z3="0.27672"
                           zFract="0.0334424"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49547"
                           xFract="0.50858143"
                           y3="1.43023"
                           yFract="0.16180475"
                           z3="1.49836"
                           zFract="0.18108105"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85764"
                           xFract="0.32329048"
                           y3="0.01675"
                           yFract="0.00189496"
                           z3="2.73247"
                           zFract="0.33022674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5067"
                           xFract="0.5098519"
                           y3="1.35941"
                           yFract="0.15379275"
                           z3="4.14758"
                           zFract="0.5012468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00706"
                           xFract="0.34019466"
                           y3="8.6446"
                           yFract="0.97798073"
                           z3="5.21973"
                           zFract="0.63081916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4790"
                           xFract="0.50671814"
                           y3="1.43818"
                           yFract="0.16270415"
                           z3="6.80557"
                           zFract="0.82247242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12315"
                           xFract="0.35332815"
                           y3="2.95895"
                           yFract="0.33475188"
                           z3="0.07969"
                           zFract="0.00963076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22972"
                           xFract="0.4785166"
                           y3="4.69436"
                           yFract="0.53108225"
                           z3="1.52155"
                           zFract="0.18388363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0912"
                           xFract="0.34971358"
                           y3="2.8268"
                           yFract="0.31980149"
                           z3="2.93935"
                           zFract="0.35522878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28201"
                           xFract="0.48443228"
                           y3="4.70594"
                           yFract="0.53239232"
                           z3="4.23466"
                           zFract="0.51177066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01599"
                           xFract="0.34120492"
                           y3="2.84272"
                           yFract="0.32160255"
                           z3="5.4912"
                           zFract="0.66362708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18586"
                           xFract="0.47355464"
                           y3="4.48561"
                           yFract="0.50746595"
                           z3="6.73808"
                           zFract="0.81431606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71047"
                           xFract="0.30664084"
                           y3="5.71701"
                           yFract="0.64677667"
                           z3="8.26009"
                           zFract="0.99825529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47416"
                           xFract="0.50617059"
                           y3="7.28016"
                           yFract="0.82361893"
                           z3="1.19544"
                           zFract="0.14447231"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72777"
                           xFract="0.30859802"
                           y3="6.29131"
                           yFract="0.71174837"
                           z3="2.6303"
                           zFract="0.31787921"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66275"
                           xFract="0.52750615"
                           y3="7.19301"
                           yFract="0.81375947"
                           z3="3.93118"
                           zFract="0.47509424"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70096"
                           xFract="0.30556496"
                           y3="6.05344"
                           yFract="0.68483766"
                           z3="5.45353"
                           zFract="0.65907456"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21431"
                           xFract="0.47677324"
                           y3="7.17256"
                           yFract="0.81144592"
                           z3="6.78777"
                           zFract="0.82032124"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07476"
                           xFract="0.68724964"
                           y3="8.58775"
                           yFract="0.97154917"
                           z3="0.09451"
                           zFract="0.0114218"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.9659"
                           xFract="0.78806607"
                           y3="1.70286"
                           yFract="0.19264793"
                           z3="1.32443"
                           zFract="0.16006112"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85697"
                           xFract="0.66261062"
                           y3="8.77444"
                           yFract="0.99266978"
                           z3="2.63797"
                           zFract="0.31880615"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25267"
                           xFract="0.82050893"
                           y3="1.48131"
                           yFract="0.16758354"
                           z3="4.16251"
                           zFract="0.50305113"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86385"
                           xFract="0.66338897"
                           y3="8.6413"
                           yFract="0.97760739"
                           z3="5.78275"
                           zFract="0.69886173"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08019"
                           xFract="0.80099592"
                           y3="1.74579"
                           yFract="0.19750468"
                           z3="7.07915"
                           zFract="0.85553534"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74565"
                           xFract="0.65001677"
                           y3="3.2093"
                           yFract="0.36307447"
                           z3="0.04676"
                           zFract="0.00565108"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48996"
                           xFract="0.84735402"
                           y3="4.21838"
                           yFract="0.47723369"
                           z3="1.25619"
                           zFract="0.15181412"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87639"
                           xFract="0.66480764"
                           y3="3.28584"
                           yFract="0.37173359"
                           z3="2.98767"
                           zFract="0.36106839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.79738"
                           xFract="0.88213305"
                           y3="4.28175"
                           yFract="0.48440286"
                           z3="4.21619"
                           zFract="0.50953851"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8107"
                           xFract="0.657376"
                           y3="3.15437"
                           yFract="0.35686013"
                           z3="5.46603"
                           zFract="0.66058522"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57648"
                           xFract="0.85714219"
                           y3="4.26711"
                           yFract="0.48274661"
                           z3="6.97701"
                           zFract="0.84319143"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91739"
                           xFract="0.66944606"
                           y3="5.77055"
                           yFract="0.65283376"
                           z3="8.24896"
                           zFract="0.99691019"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60611"
                           xFract="0.8604943"
                           y3="7.11661"
                           yFract="0.80511619"
                           z3="1.26805"
                           zFract="0.15324744"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17643"
                           xFract="0.69875176"
                           y3="5.66135"
                           yFract="0.64047974"
                           z3="2.67515"
                           zFract="0.32329946"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50255"
                           xFract="0.84877835"
                           y3="7.19647"
                           yFract="0.81415091"
                           z3="4.00827"
                           zFract="0.48441079"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01282"
                           xFract="0.68024224"
                           y3="5.78728"
                           yFract="0.65472645"
                           z3="5.40968"
                           zFract="0.65377516"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27268"
                           xFract="0.8227727"
                           y3="7.13242"
                           yFract="0.80690481"
                           z3="7.03356"
                           zFract="0.85002566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;s4;s6;s2;s3;s8;s4s6s7s10;s7s11;;;s8s10s14;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;s6s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s26;s8s14s15s16s26s32;s23s28s33;s10s12s17s18s23s28s30;s23s30s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s22s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s13s42s47;s30s36s48;s37;s26s28s34s44s45s46s50;s39s51;s28s30s34s36s46s47s48s52;s13s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.752">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62712"
                           xFract="0.97600318"
                           y3="0.21781"
                           yFract="0.02464128"
                           z3="8.22717"
                           zFract="0.99427681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80321"
                           xFract="0.20400072"
                           y3="1.64408"
                           yFract="0.18599803"
                           z3="1.37137"
                           zFract="0.16573395"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54796"
                           xFract="0.96704765"
                           y3="0.22605"
                           yFract="0.02557348"
                           z3="2.53052"
                           zFract="0.30582051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45273"
                           xFract="0.16435022"
                           y3="1.3801"
                           yFract="0.15613345"
                           z3="4.18623"
                           zFract="0.50591776"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5925"
                           xFract="0.97208655"
                           y3="0.30206"
                           yFract="0.03417265"
                           z3="5.85506"
                           zFract="0.70760059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87089"
                           xFract="0.21165749"
                           y3="1.28839"
                           yFract="0.14575811"
                           z3="6.84243"
                           zFract="0.82692706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09269"
                           xFract="0.0104862"
                           y3="2.67825"
                           yFract="0.30299573"
                           z3="8.20739"
                           zFract="0.99188634"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58124"
                           xFract="0.17888881"
                           y3="4.31961"
                           yFract="0.48868604"
                           z3="1.46559"
                           zFract="0.17712071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8272"
                           xFract="0.99863863"
                           y3="2.84083"
                           yFract="0.32138873"
                           z3="2.53005"
                           zFract="0.30576371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53692"
                           xFract="0.1738748"
                           y3="4.28758"
                           yFract="0.48506242"
                           z3="4.10275"
                           zFract="0.49582897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0804"
                           xFract="0.00909581"
                           y3="2.72411"
                           yFract="0.30818396"
                           z3="5.62326"
                           zFract="0.67958691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4133"
                           xFract="0.15988943"
                           y3="4.37391"
                           yFract="0.4948291"
                           z3="6.89011"
                           zFract="0.83268932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00902"
                           xFract="0.00102045"
                           y3="5.8249"
                           yFract="0.65898248"
                           z3="0.0063"
                           zFract="0.00076137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30344"
                           xFract="0.14746075"
                           y3="7.6667"
                           yFract="0.86734896"
                           z3="1.2324"
                           zFract="0.14893903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23253"
                           xFract="0.02630658"
                           y3="5.81625"
                           yFract="0.65800389"
                           z3="2.82467"
                           zFract="0.34136937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.05702"
                           xFract="0.11958277"
                           y3="7.65868"
                           yFract="0.86644164"
                           z3="4.02089"
                           zFract="0.48593595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04448"
                           xFract="0.00503211"
                           y3="6.21339"
                           yFract="0.70293312"
                           z3="5.72074"
                           zFract="0.69136764"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46818"
                           xFract="0.16609811"
                           y3="7.6577"
                           yFract="0.86633077"
                           z3="7.02195"
                           zFract="0.84862256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07097"
                           xFract="0.34742492"
                           y3="0.00626"
                           yFract="0.00070821"
                           z3="0.28633"
                           zFract="0.03460379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49739"
                           xFract="0.50879864"
                           y3="1.40658"
                           yFract="0.15912918"
                           z3="1.49278"
                           zFract="0.18040669"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85865"
                           xFract="0.32340474"
                           y3="0.00172"
                           yFract="0.00019459"
                           z3="2.73735"
                           zFract="0.33081651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51091"
                           xFract="0.51032819"
                           y3="1.34517"
                           yFract="0.15218175"
                           z3="4.1632"
                           zFract="0.50313452"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00766"
                           xFract="0.34026254"
                           y3="8.65543"
                           yFract="0.97920595"
                           z3="5.22715"
                           zFract="0.63171589"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46857"
                           xFract="0.50553818"
                           y3="1.44639"
                           yFract="0.16363297"
                           z3="6.80457"
                           zFract="0.82235157"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11291"
                           xFract="0.35216968"
                           y3="2.9618"
                           yFract="0.3350743"
                           z3="0.09598"
                           zFract="0.01159946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23715"
                           xFract="0.47935717"
                           y3="4.69445"
                           yFract="0.53109243"
                           z3="1.52628"
                           zFract="0.18445526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09588"
                           xFract="0.35024304"
                           y3="2.81966"
                           yFract="0.31899372"
                           z3="2.92237"
                           zFract="0.3531767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26888"
                           xFract="0.48294685"
                           y3="4.70779"
                           yFract="0.53260161"
                           z3="4.24478"
                           zFract="0.51299369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00864"
                           xFract="0.3403734"
                           y3="2.85541"
                           yFract="0.32303819"
                           z3="5.49678"
                           zFract="0.66430144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19682"
                           xFract="0.47479456"
                           y3="4.48079"
                           yFract="0.50692065"
                           z3="6.72161"
                           zFract="0.81232562"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70414"
                           xFract="0.30592472"
                           y3="5.71788"
                           yFract="0.64687509"
                           z3="8.2564"
                           zFract="0.99780934"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48314"
                           xFract="0.50718651"
                           y3="7.28429"
                           yFract="0.82408616"
                           z3="1.18217"
                           zFract="0.14286859"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73026"
                           xFract="0.30887972"
                           y3="6.28893"
                           yFract="0.71147911"
                           z3="2.61608"
                           zFract="0.31616068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64402"
                           xFract="0.52538718"
                           y3="7.20171"
                           yFract="0.81474372"
                           z3="3.93234"
                           zFract="0.47523443"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68418"
                           xFract="0.3036666"
                           y3="6.06477"
                           yFract="0.68611945"
                           z3="5.4608"
                           zFract="0.65995316"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21058"
                           xFract="0.47635126"
                           y3="7.17083"
                           yFract="0.81125021"
                           z3="6.79036"
                           zFract="0.82063425"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06587"
                           xFract="0.68624389"
                           y3="8.58399"
                           yFract="0.9711238"
                           z3="0.08209"
                           zFract="0.00992081"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97074"
                           xFract="0.78861363"
                           y3="1.70063"
                           yFract="0.19239564"
                           z3="1.3318"
                           zFract="0.1609518"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85995"
                           xFract="0.66294775"
                           y3="8.77888"
                           yFract="0.99317209"
                           z3="2.64051"
                           zFract="0.31911312"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26527"
                           xFract="0.82193439"
                           y3="1.48097"
                           yFract="0.16754507"
                           z3="4.16763"
                           zFract="0.5036699"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85974"
                           xFract="0.662924"
                           y3="8.64657"
                           yFract="0.9782036"
                           z3="5.78078"
                           zFract="0.69862365"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07314"
                           xFract="0.80019834"
                           y3="1.74161"
                           yFract="0.19703179"
                           z3="7.06485"
                           zFract="0.85380714"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74844"
                           xFract="0.65033241"
                           y3="3.20664"
                           yFract="0.36277354"
                           z3="0.05607"
                           zFract="0.00677622"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48566"
                           xFract="0.84686755"
                           y3="4.22026"
                           yFract="0.47744638"
                           z3="1.26428"
                           zFract="0.15279182"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88438"
                           xFract="0.66571157"
                           y3="3.28971"
                           yFract="0.37217141"
                           z3="2.98815"
                           zFract="0.3611264"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.8068"
                           xFract="0.88319875"
                           y3="4.27391"
                           yFract="0.48351591"
                           z3="4.22164"
                           zFract="0.51019716"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81817"
                           xFract="0.6582211"
                           y3="3.15651"
                           yFract="0.35710223"
                           z3="5.46397"
                           zFract="0.66033626"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57561"
                           xFract="0.85704377"
                           y3="4.26749"
                           yFract="0.4827896"
                           z3="6.98204"
                           zFract="0.84379932"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91442"
                           xFract="0.66911005"
                           y3="5.77325"
                           yFract="0.65313921"
                           z3="8.26363"
                           zFract="0.99868311"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60943"
                           xFract="0.86086989"
                           y3="7.12543"
                           yFract="0.80611401"
                           z3="1.26335"
                           zFract="0.15267943"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17183"
                           xFract="0.69823136"
                           y3="5.65131"
                           yFract="0.6393439"
                           z3="2.65596"
                           zFract="0.32098029"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51075"
                           xFract="0.84970603"
                           y3="7.19381"
                           yFract="0.81384998"
                           z3="4.00799"
                           zFract="0.48437695"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00965"
                           xFract="0.67988361"
                           y3="5.78638"
                           yFract="0.65462463"
                           z3="5.39977"
                           zFract="0.65257751"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27824"
                           xFract="0.82340171"
                           y3="7.13209"
                           yFract="0.80686747"
                           z3="7.02425"
                           zFract="0.84890052"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;s2;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s2;s19;s2s4s19s20;s20s21;s16s18;s6s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s26;s8s14s15s16s26s32;s23s28s33;s10s12s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s22s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s37;s26s28s34s44s45s46s50;s39s51;s28s30s34s36s46s47s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.753">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63467"
                           xFract="0.97685733"
                           y3="0.22585"
                           yFract="0.02555086"
                           z3="8.22589"
                           zFract="0.99412212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80522"
                           xFract="0.20422812"
                           y3="1.63152"
                           yFract="0.18457709"
                           z3="1.37973"
                           zFract="0.16674428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56147"
                           xFract="0.96857606"
                           y3="0.22878"
                           yFract="0.02588233"
                           z3="2.54326"
                           zFract="0.30736018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45196"
                           xFract="0.16426311"
                           y3="1.38311"
                           yFract="0.15647397"
                           z3="4.18974"
                           zFract="0.50634195"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58714"
                           xFract="0.97148016"
                           y3="0.29648"
                           yFract="0.03354137"
                           z3="5.84891"
                           zFract="0.70685735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87586"
                           xFract="0.21221976"
                           y3="1.28995"
                           yFract="0.1459346"
                           z3="6.85633"
                           zFract="0.82860691"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09408"
                           xFract="0.01064346"
                           y3="2.67195"
                           yFract="0.302283"
                           z3="8.20268"
                           zFract="0.99131713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56826"
                           xFract="0.17742036"
                           y3="4.32732"
                           yFract="0.48955829"
                           z3="1.47263"
                           zFract="0.17797151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81957"
                           xFract="0.99777543"
                           y3="2.82274"
                           yFract="0.31934217"
                           z3="2.51282"
                           zFract="0.30368142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53118"
                           xFract="0.17322543"
                           y3="4.30381"
                           yFract="0.48689855"
                           z3="4.09625"
                           zFract="0.49504342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09297"
                           xFract="0.01051788"
                           y3="2.73922"
                           yFract="0.30989339"
                           z3="5.62746"
                           zFract="0.68009449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41548"
                           xFract="0.16013606"
                           y3="4.3550"
                           yFract="0.49268978"
                           z3="6.8866"
                           zFract="0.83226513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02362"
                           xFract="0.00267218"
                           y3="5.82646"
                           yFract="0.65915896"
                           z3="0.01441"
                           zFract="0.00174149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29805"
                           xFract="0.14685097"
                           y3="7.66377"
                           yFract="0.86701749"
                           z3="1.22728"
                           zFract="0.14832027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23185"
                           xFract="0.02622965"
                           y3="5.82655"
                           yFract="0.65916915"
                           z3="2.81929"
                           zFract="0.34071919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0625"
                           xFract="0.12020273"
                           y3="7.67044"
                           yFract="0.86777208"
                           z3="4.02651"
                           zFract="0.48661515"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04204"
                           xFract="0.00475607"
                           y3="6.20823"
                           yFract="0.70234936"
                           z3="5.71123"
                           zFract="0.69021833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46226"
                           xFract="0.16542837"
                           y3="7.66138"
                           yFract="0.8667471"
                           z3="7.02011"
                           zFract="0.84840019"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07068"
                           xFract="0.34739211"
                           y3="8.8384"
                           yFract="0.9999057"
                           z3="0.29332"
                           zFract="0.03544855"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4996"
                           xFract="0.50904866"
                           y3="1.38449"
                           yFract="0.1566301"
                           z3="1.48689"
                           zFract="0.17969487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86069"
                           xFract="0.32363553"
                           y3="8.82552"
                           yFract="0.99844856"
                           z3="2.74269"
                           zFract="0.33146186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51601"
                           xFract="0.51090516"
                           y3="1.33118"
                           yFract="0.15059903"
                           z3="4.17874"
                           zFract="0.50501257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00847"
                           xFract="0.34035417"
                           y3="8.6657"
                           yFract="0.98036781"
                           z3="5.23516"
                           zFract="0.63268392"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45834"
                           xFract="0.50438084"
                           y3="1.45432"
                           yFract="0.1645301"
                           z3="6.80454"
                           zFract="0.82234794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10356"
                           xFract="0.35111189"
                           y3="2.96537"
                           yFract="0.33547818"
                           z3="0.11074"
                           zFract="0.01338324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2447"
                           xFract="0.48021132"
                           y3="4.69378"
                           yFract="0.53101663"
                           z3="1.53122"
                           zFract="0.18505228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10084"
                           xFract="0.35080417"
                           y3="2.81364"
                           yFract="0.31831267"
                           z3="2.90569"
                           zFract="0.35116087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25517"
                           xFract="0.48139581"
                           y3="4.70913"
                           yFract="0.53275321"
                           z3="4.25343"
                           zFract="0.51403907"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00118"
                           xFract="0.33952944"
                           y3="2.86825"
                           yFract="0.32449081"
                           z3="5.50162"
                           zFract="0.66488637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20813"
                           xFract="0.47607408"
                           y3="4.47681"
                           yFract="0.50647039"
                           z3="6.70624"
                           zFract="0.81046811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69853"
                           xFract="0.30529005"
                           y3="5.72077"
                           yFract="0.64720205"
                           z3="8.25265"
                           zFract="0.99735614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49184"
                           xFract="0.50817076"
                           y3="7.28719"
                           yFract="0.82441424"
                           z3="1.17049"
                           zFract="0.14145703"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73261"
                           xFract="0.30914558"
                           y3="6.28595"
                           yFract="0.71114198"
                           z3="2.60295"
                           zFract="0.31457388"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62509"
                           xFract="0.5232456"
                           y3="7.21047"
                           yFract="0.81573476"
                           z3="3.93392"
                           zFract="0.47542538"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66656"
                           xFract="0.30167322"
                           y3="6.07593"
                           yFract="0.687382"
                           z3="5.46722"
                           zFract="0.66072903"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20789"
                           xFract="0.47604693"
                           y3="7.16946"
                           yFract="0.81109522"
                           z3="6.79413"
                           zFract="0.82108987"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05627"
                           xFract="0.68515782"
                           y3="8.58178"
                           yFract="0.97087378"
                           z3="0.06942"
                           zFract="0.0083896"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97633"
                           xFract="0.78924604"
                           y3="1.6980"
                           yFract="0.1920981"
                           z3="1.33956"
                           zFract="0.16188962"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86438"
                           xFract="0.66344893"
                           y3="8.78245"
                           yFract="0.99357597"
                           z3="2.64358"
                           zFract="0.31948414"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27712"
                           xFract="0.823275"
                           y3="1.48089"
                           yFract="0.16753602"
                           z3="4.17269"
                           zFract="0.50428141"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85631"
                           xFract="0.66253595"
                           y3="8.65179"
                           yFract="0.97879415"
                           z3="5.77746"
                           zFract="0.69822241"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06555"
                           xFract="0.79933967"
                           y3="1.73673"
                           yFract="0.19647971"
                           z3="7.04979"
                           zFract="0.8519871"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74905"
                           xFract="0.65040142"
                           y3="3.20459"
                           yFract="0.36254162"
                           z3="0.06473"
                           zFract="0.0078228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48175"
                           xFract="0.8464252"
                           y3="4.2231"
                           yFract="0.47776767"
                           z3="1.27231"
                           zFract="0.15376227"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89169"
                           xFract="0.66653856"
                           y3="3.29239"
                           yFract="0.3724746"
                           z3="2.98804"
                           zFract="0.3611131"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.81524"
                           xFract="0.88415359"
                           y3="4.26697"
                           yFract="0.48273077"
                           z3="4.22735"
                           zFract="0.51088723"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82569"
                           xFract="0.65907185"
                           y3="3.15842"
                           yFract="0.35731831"
                           z3="5.46209"
                           zFract="0.66010906"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57408"
                           xFract="0.85687068"
                           y3="4.26854"
                           yFract="0.48290839"
                           z3="6.98597"
                           zFract="0.84427427"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91085"
                           xFract="0.66870617"
                           y3="5.77496"
                           yFract="0.65333267"
                           z3="0.00354"
                           zFract="0.00042782"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61137"
                           xFract="0.86108937"
                           y3="7.13547"
                           yFract="0.80724986"
                           z3="1.2606"
                           zFract="0.15234708"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16699"
                           xFract="0.6976838"
                           y3="5.64233"
                           yFract="0.63832797"
                           z3="2.63748"
                           zFract="0.31874693"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51762"
                           xFract="0.85048325"
                           y3="7.19254"
                           yFract="0.8137063"
                           z3="4.00794"
                           zFract="0.48437091"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00721"
                           xFract="0.67960757"
                           y3="5.78545"
                           yFract="0.65451942"
                           z3="5.39074"
                           zFract="0.65148621"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28416"
                           xFract="0.82407145"
                           y3="7.13286"
                           yFract="0.80695458"
                           z3="7.01437"
                           zFract="0.84770649"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s22s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s28s34s44s45s46s49s50;s39s51;s28s30s34s36s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.754">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64209"
                           xFract="0.97769677"
                           y3="0.23383"
                           yFract="0.02645365"
                           z3="8.22535"
                           zFract="0.99405686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.8048"
                           xFract="0.2041806"
                           y3="1.61811"
                           yFract="0.18305999"
                           z3="1.38827"
                           zFract="0.16777636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57511"
                           xFract="0.97011918"
                           y3="0.23161"
                           yFract="0.0262025"
                           z3="2.55582"
                           zFract="0.30887809"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45065"
                           xFract="0.16411491"
                           y3="1.38624"
                           yFract="0.15682808"
                           z3="4.19268"
                           zFract="0.50669726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58212"
                           xFract="0.97091224"
                           y3="0.28964"
                           yFract="0.03276755"
                           z3="5.84166"
                           zFract="0.70598117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87983"
                           xFract="0.21266889"
                           y3="1.29168"
                           yFract="0.14613032"
                           z3="6.87062"
                           zFract="0.8303339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09638"
                           xFract="0.01090366"
                           y3="2.66609"
                           yFract="0.30162004"
                           z3="8.19857"
                           zFract="0.99082042"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55518"
                           xFract="0.17594059"
                           y3="4.33429"
                           yFract="0.49034682"
                           z3="1.47965"
                           zFract="0.1788199"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81268"
                           xFract="0.99699595"
                           y3="2.80399"
                           yFract="0.31722094"
                           z3="2.49728"
                           zFract="0.30180337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5256"
                           xFract="0.17259415"
                           y3="4.31965"
                           yFract="0.48869056"
                           z3="4.09031"
                           zFract="0.49432556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10568"
                           xFract="0.01195579"
                           y3="2.7539"
                           yFract="0.31155416"
                           z3="5.63177"
                           zFract="0.68061537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41766"
                           xFract="0.16038268"
                           y3="4.33573"
                           yFract="0.49050973"
                           z3="6.88241"
                           zFract="0.83175875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04014"
                           xFract="0.00454112"
                           y3="5.82706"
                           yFract="0.65922684"
                           z3="0.02176"
                           zFract="0.00262976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29205"
                           xFract="0.14617218"
                           y3="7.65994"
                           yFract="0.86658419"
                           z3="1.22282"
                           zFract="0.14778126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23056"
                           xFract="0.02608371"
                           y3="5.83645"
                           yFract="0.66028915"
                           z3="2.81284"
                           zFract="0.33993969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.06883"
                           xFract="0.12091886"
                           y3="7.68249"
                           yFract="0.86913532"
                           z3="4.03269"
                           zFract="0.48736202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04063"
                           xFract="0.00459655"
                           y3="6.20127"
                           yFract="0.70156196"
                           z3="5.70097"
                           zFract="0.68897838"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45674"
                           xFract="0.16480388"
                           y3="7.6647"
                           yFract="0.8671227"
                           z3="7.01819"
                           zFract="0.84816815"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07075"
                           xFract="0.34740003"
                           y3="8.8314"
                           yFract="0.99911378"
                           z3="0.29762"
                           zFract="0.03596822"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50209"
                           xFract="0.50933036"
                           y3="1.36408"
                           yFract="0.15432107"
                           z3="1.48072"
                           zFract="0.17894921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.86374"
                           xFract="0.32398058"
                           y3="8.80974"
                           yFract="0.99666334"
                           z3="2.74851"
                           zFract="0.33216522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52195"
                           xFract="0.51157716"
                           y3="1.31763"
                           yFract="0.14906609"
                           z3="4.19407"
                           zFract="0.50686525"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00944"
                           xFract="0.34046391"
                           y3="8.67538"
                           yFract="0.98146293"
                           z3="5.2438"
                           zFract="0.63372809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44835"
                           xFract="0.50325065"
                           y3="1.4620"
                           yFract="0.16539896"
                           z3="6.80547"
                           zFract="0.82246034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09516"
                           xFract="0.35016158"
                           y3="2.96969"
                           yFract="0.33596691"
                           z3="0.12397"
                           zFract="0.01498213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25219"
                           xFract="0.48105868"
                           y3="4.69235"
                           yFract="0.53085485"
                           z3="1.5363"
                           zFract="0.18566621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10612"
                           xFract="0.35140151"
                           y3="2.80874"
                           yFract="0.31775832"
                           z3="2.88951"
                           zFract="0.34920547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24092"
                           xFract="0.47978368"
                           y3="4.7100"
                           yFract="0.53285163"
                           z3="4.26053"
                           zFract="0.51489713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99356"
                           xFract="0.33866737"
                           y3="2.88112"
                           yFract="0.32594681"
                           z3="5.50561"
                           zFract="0.66536857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21972"
                           xFract="0.47738528"
                           y3="4.47373"
                           yFract="0.50612194"
                           z3="6.69219"
                           zFract="0.80877013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69365"
                           xFract="0.30473796"
                           y3="5.72548"
                           yFract="0.6477349"
                           z3="8.24883"
                           zFract="0.99689448"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50017"
                           xFract="0.50911315"
                           y3="7.28882"
                           yFract="0.82459865"
                           z3="1.16053"
                           zFract="0.14025334"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7348"
                           xFract="0.30939334"
                           y3="6.28238"
                           yFract="0.7107381"
                           z3="2.59092"
                           zFract="0.31312002"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60605"
                           xFract="0.52109156"
                           y3="7.21922"
                           yFract="0.81672466"
                           z3="3.93589"
                           zFract="0.47566346"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64818"
                           xFract="0.29959385"
                           y3="6.08689"
                           yFract="0.68862193"
                           z3="5.47282"
                           zFract="0.66140581"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20624"
                           xFract="0.47586027"
                           y3="7.16844"
                           yFract="0.81097982"
                           z3="6.7990"
                           zFract="0.82167842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0461"
                           xFract="0.68400727"
                           y3="8.58116"
                           yFract="0.97080363"
                           z3="0.05646"
                           zFract="0.00682335"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.98256"
                           xFract="0.78995085"
                           y3="1.69492"
                           yFract="0.19174966"
                           z3="1.34756"
                           zFract="0.16285645"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87027"
                           xFract="0.66411528"
                           y3="8.78504"
                           yFract="0.99386898"
                           z3="2.6472"
                           zFract="0.31992162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28818"
                           xFract="0.82452624"
                           y3="1.48112"
                           yFract="0.16756204"
                           z3="4.17769"
                           zFract="0.50488568"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85353"
                           xFract="0.66222145"
                           y3="8.65692"
                           yFract="0.97937451"
                           z3="5.77285"
                           zFract="0.69766528"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05749"
                           xFract="0.79842783"
                           y3="1.73122"
                           yFract="0.19585635"
                           z3="7.03412"
                           zFract="0.85009334"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74756"
                           xFract="0.65023285"
                           y3="3.20307"
                           yFract="0.36236966"
                           z3="0.07271"
                           zFract="0.00878721"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47837"
                           xFract="0.84604282"
                           y3="4.22686"
                           yFract="0.47819305"
                           z3="1.28015"
                           zFract="0.15470976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89827"
                           xFract="0.66728297"
                           y3="3.29383"
                           yFract="0.37263751"
                           z3="2.98745"
                           zFract="0.3610418"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.82273"
                           xFract="0.88500094"
                           y3="4.26094"
                           yFract="0.48204858"
                           z3="4.23317"
                           zFract="0.51159059"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83326"
                           xFract="0.65992826"
                           y3="3.16009"
                           yFract="0.35750724"
                           z3="5.46032"
                           zFract="0.65989515"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57189"
                           xFract="0.85662292"
                           y3="4.2703"
                           yFract="0.4831075"
                           z3="6.98888"
                           zFract="0.84462596"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90683"
                           xFract="0.66825138"
                           y3="5.77574"
                           yFract="0.65342091"
                           z3="0.01758"
                           zFract="0.00212459"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61193"
                           xFract="0.86115272"
                           y3="7.14672"
                           yFract="0.80852259"
                           z3="1.2597"
                           zFract="0.15223832"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16193"
                           xFract="0.69711135"
                           y3="5.63465"
                           yFract="0.63745912"
                           z3="2.61992"
                           zFract="0.31662476"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52309"
                           xFract="0.85110208"
                           y3="7.19264"
                           yFract="0.81371761"
                           z3="4.00806"
                           zFract="0.48438541"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00551"
                           xFract="0.67941525"
                           y3="5.78453"
                           yFract="0.65441534"
                           z3="5.38254"
                           zFract="0.65049521"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29036"
                           xFract="0.82477287"
                           y3="7.13463"
                           yFract="0.80715483"
                           z3="7.0041"
                           zFract="0.84646534"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s34s44s45s49s50;s39s51;s28s30s34s36s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.755">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6493"
                           xFract="0.97851245"
                           y3="0.24173"
                           yFract="0.02734739"
                           z3="8.22551"
                           zFract="0.9940762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80199"
                           xFract="0.2038627"
                           y3="1.60382"
                           yFract="0.18144333"
                           z3="1.39692"
                           zFract="0.16882174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58885"
                           xFract="0.97167362"
                           y3="0.23451"
                           yFract="0.02653058"
                           z3="2.56813"
                           zFract="0.31036579"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44887"
                           xFract="0.16391353"
                           y3="1.38953"
                           yFract="0.15720028"
                           z3="4.19505"
                           zFract="0.50698368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57752"
                           xFract="0.97039183"
                           y3="0.28164"
                           yFract="0.03186249"
                           z3="5.83342"
                           zFract="0.70498534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88279"
                           xFract="0.21300376"
                           y3="1.2936"
                           yFract="0.14634753"
                           z3="6.88525"
                           zFract="0.83210198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0995"
                           xFract="0.01125663"
                           y3="2.66072"
                           yFract="0.30101253"
                           z3="8.19505"
                           zFract="0.99039502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54206"
                           xFract="0.1744563"
                           y3="4.3405"
                           yFract="0.49104937"
                           z3="1.48661"
                           zFract="0.17966103"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80658"
                           xFract="0.99630584"
                           y3="2.78471"
                           yFract="0.31503976"
                           z3="2.48351"
                           zFract="0.30013922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52025"
                           xFract="0.17198889"
                           y3="4.33502"
                           yFract="0.4904294"
                           z3="4.08489"
                           zFract="0.49367053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11851"
                           xFract="0.01340727"
                           y3="2.76796"
                           yFract="0.3131448"
                           z3="5.63616"
                           zFract="0.68114591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41992"
                           xFract="0.16063836"
                           y3="4.31632"
                           yFract="0.48831383"
                           z3="6.87769"
                           zFract="0.83118833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05835"
                           xFract="0.00660125"
                           y3="5.82675"
                           yFract="0.65919177"
                           z3="0.02833"
                           zFract="0.00342376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28551"
                           xFract="0.14543229"
                           y3="7.65527"
                           yFract="0.86605586"
                           z3="1.21906"
                           zFract="0.14732686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22864"
                           xFract="0.0258665"
                           y3="5.84604"
                           yFract="0.66137409"
                           z3="2.80542"
                           zFract="0.33904296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.07598"
                           xFract="0.12172775"
                           y3="7.6947"
                           yFract="0.87051666"
                           z3="4.03946"
                           zFract="0.48818019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04028"
                           xFract="0.00455696"
                           y3="6.19249"
                           yFract="0.70056866"
                           z3="5.69005"
                           zFract="0.68765867"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45157"
                           xFract="0.16421899"
                           y3="7.66767"
                           yFract="0.8674587"
                           z3="7.01617"
                           zFract="0.84792403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0711"
                           xFract="0.34743963"
                           y3="8.82442"
                           yFract="0.99832412"
                           z3="0.29922"
                           zFract="0.03616159"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50486"
                           xFract="0.50964374"
                           y3="1.34538"
                           yFract="0.15220551"
                           z3="1.47427"
                           zFract="0.17816971"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8678"
                           xFract="0.3244399"
                           y3="8.7937"
                           yFract="0.9948487"
                           z3="2.75479"
                           zFract="0.33292418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52866"
                           xFract="0.51233628"
                           y3="1.30468"
                           yFract="0.14760103"
                           z3="4.20908"
                           zFract="0.50867925"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01052"
                           xFract="0.34058609"
                           y3="8.68444"
                           yFract="0.9824879"
                           z3="5.25315"
                           zFract="0.63485807"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43863"
                           xFract="0.50215101"
                           y3="1.46944"
                           yFract="0.16624066"
                           z3="6.80735"
                           zFract="0.82268754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08772"
                           xFract="0.34931988"
                           y3="2.97478"
                           yFract="0.33654276"
                           z3="0.13573"
                           zFract="0.01640336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25948"
                           xFract="0.48188341"
                           y3="4.69014"
                           yFract="0.53060483"
                           z3="1.54143"
                           zFract="0.18628618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11177"
                           xFract="0.35204071"
                           y3="2.80495"
                           yFract="0.31732955"
                           z3="2.87397"
                           zFract="0.34732742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22617"
                           xFract="0.47811499"
                           y3="4.71042"
                           yFract="0.53289915"
                           z3="4.26598"
                           zFract="0.51555577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98574"
                           xFract="0.33778268"
                           y3="2.89389"
                           yFract="0.32739151"
                           z3="5.50867"
                           zFract="0.66573838"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23154"
                           xFract="0.4787225"
                           y3="4.47161"
                           yFract="0.5058821"
                           z3="6.67964"
                           zFract="0.80725342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68952"
                           xFract="0.30427073"
                           y3="5.73186"
                           yFract="0.64845668"
                           z3="8.24493"
                           zFract="0.99642316"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50808"
                           xFract="0.51000802"
                           y3="7.28919"
                           yFract="0.82464051"
                           z3="1.15242"
                           zFract="0.13927322"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73682"
                           xFract="0.30962187"
                           y3="6.27826"
                           yFract="0.71027199"
                           z3="2.57995"
                           zFract="0.31179427"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58699"
                           xFract="0.51893527"
                           y3="7.22792"
                           yFract="0.81770891"
                           z3="3.93823"
                           zFract="0.47594626"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62914"
                           xFract="0.29743982"
                           y3="6.09761"
                           yFract="0.6898347"
                           z3="5.47762"
                           zFract="0.6619859"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20562"
                           xFract="0.47579012"
                           y3="7.16774"
                           yFract="0.81090063"
                           z3="6.80489"
                           zFract="0.82239024"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03552"
                           xFract="0.68281034"
                           y3="8.58217"
                           yFract="0.9709179"
                           z3="0.04319"
                           zFract="0.00521963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.98934"
                           xFract="0.79071788"
                           y3="1.69132"
                           yFract="0.19134238"
                           z3="1.35565"
                           zFract="0.16383414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87762"
                           xFract="0.6649468"
                           y3="8.78658"
                           yFract="0.99404321"
                           z3="2.65143"
                           zFract="0.32043283"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29845"
                           xFract="0.82568811"
                           y3="1.48173"
                           yFract="0.16763105"
                           z3="4.18262"
                           zFract="0.50548148"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85138"
                           xFract="0.66197821"
                           y3="8.66192"
                           yFract="0.97994017"
                           z3="5.7670"
                           zFract="0.69695829"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04903"
                           xFract="0.79747073"
                           y3="1.72517"
                           yFract="0.1951719"
                           z3="7.01798"
                           zFract="0.84814277"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74404"
                           xFract="0.64983463"
                           y3="3.2020"
                           yFract="0.3622486"
                           z3="0.08001"
                           zFract="0.00966944"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47565"
                           xFract="0.8457351"
                           y3="4.23146"
                           yFract="0.47871345"
                           z3="1.28766"
                           zFract="0.15561736"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90406"
                           xFract="0.66793801"
                           y3="3.29399"
                           yFract="0.37265562"
                           z3="2.98647"
                           zFract="0.36092336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.82925"
                           xFract="0.88573857"
                           y3="4.25585"
                           yFract="0.48147274"
                           z3="4.23896"
                           zFract="0.51229033"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84086"
                           xFract="0.66078806"
                           y3="3.16152"
                           yFract="0.35766902"
                           z3="5.4586"
                           zFract="0.65968728"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56906"
                           xFract="0.85630276"
                           y3="4.27278"
                           yFract="0.48338807"
                           z3="6.99087"
                           zFract="0.84486645"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90255"
                           xFract="0.66776718"
                           y3="5.77562"
                           yFract="0.65340733"
                           z3="0.03102"
                           zFract="0.00374885"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61115"
                           xFract="0.86106448"
                           y3="7.15913"
                           yFract="0.80992656"
                           z3="1.26051"
                           zFract="0.15233621"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1567"
                           xFract="0.69651967"
                           y3="5.62849"
                           yFract="0.63676223"
                           z3="2.6035"
                           zFract="0.31464035"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52709"
                           xFract="0.85155461"
                           y3="7.19408"
                           yFract="0.81388052"
                           z3="4.00828"
                           zFract="0.484412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00454"
                           xFract="0.67930551"
                           y3="5.78366"
                           yFract="0.65431692"
                           z3="5.37511"
                           zFract="0.64959728"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29675"
                           xFract="0.82549579"
                           y3="7.13729"
                           yFract="0.80745576"
                           z3="6.99358"
                           zFract="0.84519396"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s34s44s45s49s50;s39s51;s28s30s34s36s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.756">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65625"
                           xFract="0.97929871"
                           y3="0.24953"
                           yFract="0.02822982"
                           z3="8.22632"
                           zFract="0.99417409"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79685"
                           xFract="0.2032812"
                           y3="1.58864"
                           yFract="0.17972599"
                           z3="1.40563"
                           zFract="0.16987437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60266"
                           xFract="0.97323597"
                           y3="0.23742"
                           yFract="0.0268598"
                           z3="2.58013"
                           zFract="0.31181602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4467"
                           xFract="0.16366804"
                           y3="1.3930"
                           yFract="0.15759285"
                           z3="4.19684"
                           zFract="0.50720001"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57337"
                           xFract="0.96992234"
                           y3="0.27253"
                           yFract="0.03083186"
                           z3="5.82427"
                           zFract="0.70387954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8847"
                           xFract="0.21321985"
                           y3="1.29577"
                           yFract="0.14659303"
                           z3="6.90015"
                           zFract="0.83390268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10331"
                           xFract="0.01168766"
                           y3="2.65587"
                           yFract="0.30046384"
                           z3="8.19212"
                           zFract="0.99004092"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52899"
                           xFract="0.17297767"
                           y3="4.34588"
                           yFract="0.49165802"
                           z3="1.49343"
                           zFract="0.18048525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8013"
                           xFract="0.99570851"
                           y3="2.76504"
                           yFract="0.31281445"
                           z3="2.47156"
                           zFract="0.29869503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51522"
                           xFract="0.17141984"
                           y3="4.34988"
                           yFract="0.49211054"
                           z3="4.07995"
                           zFract="0.49307352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13137"
                           xFract="0.01486215"
                           y3="2.78117"
                           yFract="0.31463927"
                           z3="5.6406"
                           zFract="0.6816825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42235"
                           xFract="0.16091327"
                           y3="4.29698"
                           yFract="0.48612586"
                           z3="6.87263"
                           zFract="0.83057681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07798"
                           xFract="0.00882203"
                           y3="5.82557"
                           yFract="0.65905828"
                           z3="0.03408"
                           zFract="0.00411866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27848"
                           xFract="0.14463698"
                           y3="7.64984"
                           yFract="0.86544156"
                           z3="1.21603"
                           zFract="0.14696067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22607"
                           xFract="0.02557575"
                           y3="5.85541"
                           yFract="0.66243414"
                           z3="2.7971"
                           zFract="0.33803746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0839"
                           xFract="0.12262375"
                           y3="7.70691"
                           yFract="0.871898"
                           z3="4.04684"
                           zFract="0.48907208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04101"
                           xFract="0.00463954"
                           y3="6.1819"
                           yFract="0.6993706"
                           z3="5.67851"
                           zFract="0.68626403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4467"
                           xFract="0.16366804"
                           y3="7.6703"
                           yFract="0.86775624"
                           z3="7.01405"
                           zFract="0.84766782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07163"
                           xFract="0.34749959"
                           y3="8.81743"
                           yFract="0.99753333"
                           z3="0.29814"
                           zFract="0.03603106"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50793"
                           xFract="0.50999105"
                           y3="1.32844"
                           yFract="0.15028905"
                           z3="1.46757"
                           zFract="0.17735999"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87287"
                           xFract="0.32501348"
                           y3="8.7775"
                           yFract="0.99301597"
                           z3="2.76148"
                           zFract="0.33373268"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53608"
                           xFract="0.51317572"
                           y3="1.29248"
                           yFract="0.14622082"
                           z3="4.22363"
                           zFract="0.51043766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01163"
                           xFract="0.34071167"
                           y3="8.69289"
                           yFract="0.98344387"
                           z3="5.26324"
                           zFract="0.63607747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42923"
                           xFract="0.50108757"
                           y3="1.47666"
                           yFract="0.16705747"
                           z3="6.81019"
                           zFract="0.82303076"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08122"
                           xFract="0.34858452"
                           y3="2.98061"
                           yFract="0.33720232"
                           z3="0.14607"
                           zFract="0.01765297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26639"
                           xFract="0.48266515"
                           y3="4.68714"
                           yFract="0.53026544"
                           z3="1.54655"
                           zFract="0.18690495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11783"
                           xFract="0.35272629"
                           y3="2.80226"
                           yFract="0.31702523"
                           z3="2.85919"
                           zFract="0.34554121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21095"
                           xFract="0.47639312"
                           y3="4.71044"
                           yFract="0.53290141"
                           z3="4.26974"
                           zFract="0.51601018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97767"
                           xFract="0.33686971"
                           y3="2.90642"
                           yFract="0.32880905"
                           z3="5.51071"
                           zFract="0.66598492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24353"
                           xFract="0.48007896"
                           y3="4.4705"
                           yFract="0.50575652"
                           z3="6.66875"
                           zFract="0.80593734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68615"
                           xFract="0.30388947"
                           y3="5.73971"
                           yFract="0.64934476"
                           z3="8.24095"
                           zFract="0.99594216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51551"
                           xFract="0.51084859"
                           y3="7.28831"
                           yFract="0.82454095"
                           z3="1.14627"
                           zFract="0.13852998"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73866"
                           xFract="0.30983003"
                           y3="6.27361"
                           yFract="0.70974593"
                           z3="2.57003"
                           zFract="0.31059541"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56798"
                           xFract="0.51678463"
                           y3="7.23648"
                           yFract="0.81867732"
                           z3="3.94092"
                           zFract="0.47627135"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.60957"
                           xFract="0.29522582"
                           y3="6.10805"
                           yFract="0.6910158"
                           z3="5.48167"
                           zFract="0.66247536"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20602"
                           xFract="0.47583538"
                           y3="7.16733"
                           yFract="0.81085424"
                           z3="6.8117"
                           zFract="0.82321325"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02464"
                           xFract="0.68157946"
                           y3="8.58479"
                           yFract="0.9712143"
                           z3="0.02958"
                           zFract="0.00357483"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.99654"
                           xFract="0.79153243"
                           y3="1.68717"
                           yFract="0.19087289"
                           z3="1.36367"
                           zFract="0.16480338"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88643"
                           xFract="0.66594349"
                           y3="8.78701"
                           yFract="0.99409185"
                           z3="2.65628"
                           zFract="0.32101897"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3079"
                           xFract="0.82675721"
                           y3="1.48277"
                           yFract="0.16774871"
                           z3="4.18747"
                           zFract="0.50606762"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84984"
                           xFract="0.66180399"
                           y3="8.66671"
                           yFract="0.98048207"
                           z3="5.75995"
                           zFract="0.69610628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04027"
                           xFract="0.79647969"
                           y3="1.71864"
                           yFract="0.19443315"
                           z3="7.0015"
                           zFract="0.84615112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73862"
                           xFract="0.64922145"
                           y3="3.20129"
                           yFract="0.36216828"
                           z3="0.08663"
                           zFract="0.01046948"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47371"
                           xFract="0.84551562"
                           y3="4.2368"
                           yFract="0.47931758"
                           z3="1.29473"
                           zFract="0.15647179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90905"
                           xFract="0.66850253"
                           y3="3.29287"
                           yFract="0.37252891"
                           z3="2.98516"
                           zFract="0.36076505"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.83481"
                           xFract="0.88636758"
                           y3="4.25173"
                           yFract="0.48100664"
                           z3="4.24459"
                           zFract="0.51297073"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84844"
                           xFract="0.66164561"
                           y3="3.16272"
                           yFract="0.35780478"
                           z3="5.45685"
                           zFract="0.65947579"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56564"
                           xFract="0.85591584"
                           y3="4.2760"
                           yFract="0.48375235"
                           z3="6.99205"
                           zFract="0.84500906"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89819"
                           xFract="0.66727392"
                           y3="5.77466"
                           yFract="0.65329873"
                           z3="0.04367"
                           zFract="0.00527764"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60909"
                           xFract="0.86083143"
                           y3="7.17262"
                           yFract="0.81145271"
                           z3="1.26285"
                           zFract="0.152619"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1513"
                           xFract="0.69590876"
                           y3="5.62402"
                           yFract="0.63625653"
                           z3="2.58843"
                           zFract="0.3128191"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52959"
                           xFract="0.85183744"
                           y3="7.19684"
                           yFract="0.81419277"
                           z3="4.00859"
                           zFract="0.48444946"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00429"
                           xFract="0.67927722"
                           y3="5.78287"
                           yFract="0.65422754"
                           z3="5.36838"
                           zFract="0.64878394"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30328"
                           xFract="0.82623454"
                           y3="7.14073"
                           yFract="0.80784493"
                           z3="6.98297"
                           zFract="0.84391171"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s34s44s45s49s50;s39s51;s28s30s34s36s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.757">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66285"
                           xFract="0.98004539"
                           y3="0.25721"
                           yFract="0.02909868"
                           z3="8.22772"
                           zFract="0.99434328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78952"
                           xFract="0.20245194"
                           y3="1.57258"
                           yFract="0.17790909"
                           z3="1.41432"
                           zFract="0.17092458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61649"
                           xFract="0.97480059"
                           y3="0.24031"
                           yFract="0.02718675"
                           z3="2.59178"
                           zFract="0.31322396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44422"
                           xFract="0.16338747"
                           y3="1.39668"
                           yFract="0.15800918"
                           z3="4.19805"
                           zFract="0.50734624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56972"
                           xFract="0.9695094"
                           y3="0.26237"
                           yFract="0.02968244"
                           z3="5.81431"
                           zFract="0.70267584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88556"
                           xFract="0.21331714"
                           y3="1.2982"
                           yFract="0.14686794"
                           z3="6.91526"
                           zFract="0.83572877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10768"
                           xFract="0.01218205"
                           y3="2.65158"
                           yFract="0.2999785"
                           z3="8.18977"
                           zFract="0.98975692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51604"
                           xFract="0.17151261"
                           y3="4.35039"
                           yFract="0.49216824"
                           z3="1.50005"
                           zFract="0.18128529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79689"
                           xFract="0.9952096"
                           y3="2.74517"
                           yFract="0.31056652"
                           z3="2.46151"
                           zFract="0.29748046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51054"
                           xFract="0.17089038"
                           y3="4.36416"
                           yFract="0.49372607"
                           z3="4.07546"
                           zFract="0.49253089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14417"
                           xFract="0.01631024"
                           y3="2.79335"
                           yFract="0.31601722"
                           z3="5.64504"
                           zFract="0.68221908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42506"
                           xFract="0.16121986"
                           y3="4.27797"
                           yFract="0.48397522"
                           z3="6.86741"
                           zFract="0.82994596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09876"
                           xFract="0.01117291"
                           y3="5.82362"
                           yFract="0.65883767"
                           z3="0.03903"
                           zFract="0.00471689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27106"
                           xFract="0.14379754"
                           y3="7.64374"
                           yFract="0.86475145"
                           z3="1.21374"
                           zFract="0.14668392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22281"
                           xFract="0.02520694"
                           y3="5.86464"
                           yFract="0.66347834"
                           z3="2.78799"
                           zFract="0.33693649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.0925"
                           xFract="0.12359669"
                           y3="7.71897"
                           yFract="0.87326237"
                           z3="4.05482"
                           zFract="0.49003649"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0428"
                           xFract="0.00484205"
                           y3="6.16951"
                           yFract="0.69796889"
                           z3="5.66644"
                           zFract="0.68480533"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44207"
                           xFract="0.16314424"
                           y3="7.67261"
                           yFract="0.86801757"
                           z3="7.01183"
                           zFract="0.84739953"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07227"
                           xFract="0.34757199"
                           y3="8.81036"
                           yFract="0.99673348"
                           z3="0.29443"
                           zFract="0.0355827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51128"
                           xFract="0.51037005"
                           y3="1.31327"
                           yFract="0.14857284"
                           z3="1.46065"
                           zFract="0.17652369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.87891"
                           xFract="0.32569679"
                           y3="8.76125"
                           yFract="0.99117757"
                           z3="2.76852"
                           zFract="0.33458349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54417"
                           xFract="0.51409096"
                           y3="1.28117"
                           yFract="0.1449413"
                           z3="4.2376"
                           zFract="0.51212597"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01273"
                           xFract="0.34083611"
                           y3="8.70072"
                           yFract="0.98432969"
                           z3="5.27416"
                           zFract="0.63739718"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42016"
                           xFract="0.50006146"
                           y3="1.48369"
                           yFract="0.16785279"
                           z3="6.81397"
                           zFract="0.82348759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07563"
                           xFract="0.34795212"
                           y3="2.98715"
                           yFract="0.3379422"
                           z3="0.1551"
                           zFract="0.01874427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27278"
                           xFract="0.48338807"
                           y3="4.68332"
                           yFract="0.52983327"
                           z3="1.5516"
                           zFract="0.18751526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12431"
                           xFract="0.35345938"
                           y3="2.80061"
                           yFract="0.31683856"
                           z3="2.84526"
                           zFract="0.34385773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1953"
                           xFract="0.4746226"
                           y3="4.71013"
                           yFract="0.53286634"
                           z3="4.27175"
                           zFract="0.51625309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96935"
                           xFract="0.33592845"
                           y3="2.91858"
                           yFract="0.33018474"
                           z3="5.5117"
                           zFract="0.66610457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25565"
                           xFract="0.48145012"
                           y3="4.47045"
                           yFract="0.50575087"
                           z3="6.65963"
                           zFract="0.80483516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68352"
                           xFract="0.30359193"
                           y3="5.74886"
                           yFract="0.65037992"
                           z3="8.2369"
                           zFract="0.99545271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52238"
                           xFract="0.51162581"
                           y3="7.28624"
                           yFract="0.82430677"
                           z3="1.1422"
                           zFract="0.13803811"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7403"
                           xFract="0.31001557"
                           y3="6.26843"
                           yFract="0.70915991"
                           z3="2.56113"
                           zFract="0.30951982"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5491"
                           xFract="0.5146487"
                           y3="7.24486"
                           yFract="0.81962537"
                           z3="3.94399"
                           zFract="0.47664237"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58961"
                           xFract="0.29296771"
                           y3="6.1182"
                           yFract="0.69216409"
                           z3="5.48503"
                           zFract="0.66288142"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20743"
                           xFract="0.47599489"
                           y3="7.16718"
                           yFract="0.81083727"
                           z3="6.81933"
                           zFract="0.82413536"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01358"
                           xFract="0.68032822"
                           y3="8.58903"
                           yFract="0.97169398"
                           z3="0.01558"
                           zFract="0.00188289"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.00402"
                           xFract="0.79237866"
                           y3="1.68245"
                           yFract="0.1903389"
                           z3="1.37145"
                           zFract="0.16574362"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89665"
                           xFract="0.6670997"
                           y3="8.7863"
                           yFract="0.99401153"
                           z3="2.66178"
                           zFract="0.32168366"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31652"
                           xFract="0.8277324"
                           y3="1.48429"
                           yFract="0.16792067"
                           z3="4.19223"
                           zFract="0.50664288"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84887"
                           xFract="0.66169425"
                           y3="8.67124"
                           yFract="0.98099456"
                           z3="5.75178"
                           zFract="0.69511891"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03129"
                           xFract="0.79546377"
                           y3="1.71171"
                           yFract="0.19364914"
                           z3="6.98483"
                           zFract="0.8441365"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73144"
                           xFract="0.64840916"
                           y3="3.20083"
                           yFract="0.36211624"
                           z3="0.09259"
                           zFract="0.01118976"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47269"
                           xFract="0.84540023"
                           y3="4.24279"
                           yFract="0.47999524"
                           z3="1.30126"
                           zFract="0.15726096"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91322"
                           xFract="0.6689743"
                           y3="3.29044"
                           yFract="0.372254"
                           z3="2.9836"
                           zFract="0.36057652"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.83941"
                           xFract="0.88688799"
                           y3="4.24857"
                           yFract="0.48064914"
                           z3="4.24994"
                           zFract="0.51361729"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85599"
                           xFract="0.66249975"
                           y3="3.16369"
                           yFract="0.35791452"
                           z3="5.45503"
                           zFract="0.65925584"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56163"
                           xFract="0.85546218"
                           y3="4.27995"
                           yFract="0.48419922"
                           z3="6.9925"
                           zFract="0.84506344"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89392"
                           xFract="0.66679085"
                           y3="5.7729"
                           yFract="0.65309962"
                           z3="0.05536"
                           zFract="0.00669041"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6058"
                           xFract="0.86045922"
                           y3="7.18712"
                           yFract="0.81309313"
                           z3="1.26652"
                           zFract="0.15306253"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14579"
                           xFract="0.6952854"
                           y3="5.62142"
                           yFract="0.63596238"
                           z3="2.57488"
                           zFract="0.31118155"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5306"
                           xFract="0.8519517"
                           y3="7.20089"
                           yFract="0.81465095"
                           z3="4.00895"
                           zFract="0.48449297"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00471"
                           xFract="0.67932474"
                           y3="5.78216"
                           yFract="0.65414722"
                           z3="5.36229"
                           zFract="0.64804794"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30993"
                           xFract="0.82698686"
                           y3="7.14485"
                           yFract="0.80831104"
                           z3="6.97241"
                           zFract="0.84263551"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s34s44s45s49s50;s39s51;s28s30s34s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.758">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66907"
                           xFract="0.98074907"
                           y3="0.26475"
                           yFract="0.02995169"
                           z3="8.22965"
                           zFract="0.99457653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78016"
                           xFract="0.20139303"
                           y3="1.55564"
                           yFract="0.17599264"
                           z3="1.42294"
                           zFract="0.17196633"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63032"
                           xFract="0.9763652"
                           y3="0.24309"
                           yFract="0.02750125"
                           z3="2.60303"
                           zFract="0.31458355"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4415"
                           xFract="0.16307975"
                           y3="1.40059"
                           yFract="0.15845152"
                           z3="4.19867"
                           zFract="0.50742117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56662"
                           xFract="0.96915869"
                           y3="0.25123"
                           yFract="0.02842215"
                           z3="5.80365"
                           zFract="0.70138755"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88537"
                           xFract="0.21329564"
                           y3="1.30094"
                           yFract="0.14717792"
                           z3="6.93052"
                           zFract="0.83757298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11248"
                           xFract="0.01272509"
                           y3="2.64791"
                           yFract="0.2995633"
                           z3="8.18799"
                           zFract="0.9895418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50327"
                           xFract="0.17006791"
                           y3="4.35396"
                           yFract="0.49257212"
                           z3="1.5064"
                           zFract="0.18205271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79338"
                           xFract="0.9948125"
                           y3="2.72528"
                           yFract="0.30831633"
                           z3="2.45341"
                           zFract="0.29650155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50625"
                           xFract="0.17040505"
                           y3="4.37784"
                           yFract="0.49527371"
                           z3="4.07138"
                           zFract="0.49203781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15679"
                           xFract="0.01773796"
                           y3="2.8043"
                           yFract="0.31725602"
                           z3="5.64942"
                           zFract="0.68274842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42817"
                           xFract="0.1615717"
                           y3="4.25956"
                           yFract="0.48189246"
                           z3="6.86224"
                           zFract="0.82932115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12039"
                           xFract="0.01361996"
                           y3="5.82098"
                           yFract="0.658539"
                           z3="0.04316"
                           zFract="0.00521601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26333"
                           xFract="0.14292303"
                           y3="7.63705"
                           yFract="0.8639946"
                           z3="1.21221"
                           zFract="0.14649901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21884"
                           xFract="0.0247578"
                           y3="5.87382"
                           yFract="0.66451689"
                           z3="2.77817"
                           zFract="0.33574972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.10173"
                           xFract="0.1246409"
                           y3="7.73074"
                           yFract="0.87459393"
                           z3="4.06341"
                           zFract="0.49107461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0456"
                           xFract="0.00515882"
                           y3="6.15534"
                           yFract="0.69636581"
                           z3="5.65386"
                           zFract="0.683285"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43761"
                           xFract="0.16263967"
                           y3="7.67462"
                           yFract="0.86824497"
                           z3="7.00951"
                           zFract="0.84711915"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07294"
                           xFract="0.34764779"
                           y3="8.80316"
                           yFract="0.99591893"
                           z3="0.28817"
                           zFract="0.03482616"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51492"
                           xFract="0.51078185"
                           y3="1.29986"
                           yFract="0.14705574"
                           z3="1.45355"
                           zFract="0.17566564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88591"
                           xFract="0.32648872"
                           y3="8.74506"
                           yFract="0.98934597"
                           z3="2.77581"
                           zFract="0.33546451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55285"
                           xFract="0.51507294"
                           y3="1.27087"
                           yFract="0.14377604"
                           z3="4.25088"
                           zFract="0.5137309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01378"
                           xFract="0.3409549"
                           y3="8.70797"
                           yFract="0.9851499"
                           z3="5.28594"
                           zFract="0.63882083"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41145"
                           xFract="0.49907608"
                           y3="1.49054"
                           yFract="0.16862774"
                           z3="6.81865"
                           zFract="0.82405318"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07088"
                           xFract="0.34741474"
                           y3="2.99434"
                           yFract="0.33875562"
                           z3="0.16291"
                           zFract="0.01968814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27848"
                           xFract="0.48403292"
                           y3="4.67867"
                           yFract="0.52930721"
                           z3="1.55652"
                           zFract="0.18810985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13119"
                           xFract="0.35423773"
                           y3="2.79998"
                           yFract="0.31676729"
                           z3="2.83223"
                           zFract="0.34228302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17929"
                           xFract="0.47281136"
                           y3="4.70954"
                           yFract="0.53279959"
                           z3="4.27199"
                           zFract="0.5162821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96078"
                           xFract="0.33495891"
                           y3="2.93024"
                           yFract="0.33150386"
                           z3="5.51158"
                           zFract="0.66609006"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26784"
                           xFract="0.4828292"
                           y3="4.47148"
                           yFract="0.50586739"
                           z3="6.65238"
                           zFract="0.80395898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68164"
                           xFract="0.30337925"
                           y3="5.75914"
                           yFract="0.65154292"
                           z3="8.2328"
                           zFract="0.99495721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52868"
                           xFract="0.51233854"
                           y3="7.28304"
                           yFract="0.82394475"
                           z3="1.14027"
                           zFract="0.13780486"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74174"
                           xFract="0.31017848"
                           y3="6.26272"
                           yFract="0.70851392"
                           z3="2.55322"
                           zFract="0.30856387"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53045"
                           xFract="0.51253879"
                           y3="7.25298"
                           yFract="0.820544"
                           z3="3.94744"
                           zFract="0.47705931"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.56943"
                           xFract="0.29068471"
                           y3="6.12802"
                           yFract="0.69327504"
                           z3="5.48773"
                           zFract="0.66320772"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.20981"
                           xFract="0.47626415"
                           y3="7.16726"
                           yFract="0.81084632"
                           z3="6.82766"
                           zFract="0.82514206"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00242"
                           xFract="0.67906567"
                           y3="8.59484"
                           yFract="0.97235128"
                           z3="0.00119"
                           zFract="0.00014381"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.01164"
                           xFract="0.79324073"
                           y3="1.67713"
                           yFract="0.18973704"
                           z3="1.37883"
                           zFract="0.16663551"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90823"
                           xFract="0.66840977"
                           y3="8.78441"
                           yFract="0.99379771"
                           z3="2.66793"
                           zFract="0.3224269"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32428"
                           xFract="0.82861031"
                           y3="1.48633"
                           yFract="0.16815146"
                           z3="4.1969"
                           zFract="0.50720726"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84848"
                           xFract="0.66165013"
                           y3="8.67543"
                           yFract="0.98146859"
                           z3="5.74253"
                           zFract="0.69400103"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.02221"
                           xFract="0.79443653"
                           y3="1.70447"
                           yFract="0.19283007"
                           z3="6.96809"
                           zFract="0.84211342"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72266"
                           xFract="0.64741586"
                           y3="3.20055"
                           yFract="0.36208456"
                           z3="0.09791"
                           zFract="0.0118327"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4727"
                           xFract="0.84540136"
                           y3="4.24929"
                           yFract="0.4807306"
                           z3="1.30716"
                           zFract="0.15797399"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91655"
                           xFract="0.66935102"
                           y3="3.28674"
                           yFract="0.37183541"
                           z3="2.98183"
                           zFract="0.36036261"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84304"
                           xFract="0.88729866"
                           y3="4.24637"
                           yFract="0.48040025"
                           z3="4.25488"
                           zFract="0.51421431"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86345"
                           xFract="0.66334372"
                           y3="3.16445"
                           yFract="0.3580005"
                           z3="5.45306"
                           zFract="0.65901776"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55707"
                           xFract="0.8549463"
                           y3="4.28461"
                           yFract="0.48472642"
                           z3="6.9923"
                           zFract="0.84503927"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8899"
                           xFract="0.66633606"
                           y3="5.77037"
                           yFract="0.65281339"
                           z3="0.06589"
                           zFract="0.00796299"/>
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                           id="a50"
                           x3="7.60135"
                           xFract="0.85995579"
                           y3="7.20252"
                           yFract="0.81483536"
                           z3="1.27134"
                           zFract="0.15364504"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1402"
                           xFract="0.69465299"
                           y3="5.62081"
                           yFract="0.63589337"
                           z3="2.56306"
                           zFract="0.30975306"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53012"
                           xFract="0.8518974"
                           y3="7.20622"
                           yFract="0.81525395"
                           z3="4.00937"
                           zFract="0.48454373"/>
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                           id="a53"
                           x3="6.00578"
                           xFract="0.67944579"
                           y3="5.78156"
                           yFract="0.65407934"
                           z3="5.35677"
                           zFract="0.64738084"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.31666"
                           xFract="0.82774824"
                           y3="7.14955"
                           yFract="0.80884276"
                           z3="6.96201"
                           zFract="0.84137864"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s27s28;s28s29;s12s18s30;s19s26;s8s14s15s16s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28s30;s23s31s35;s32;s3s9s20;s32s34s37;s3s5s9;s34s36;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s37s49;s26s34s44s45s49s50;s39s51;s28s30s34s46s47s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.759">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67483"
                           xFract="0.98140071"
                           y3="0.27212"
                           yFract="0.03078547"
                           z3="8.23204"
                           zFract="0.99486536"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76899"
                           xFract="0.20012934"
                           y3="1.53782"
                           yFract="0.17397662"
                           z3="1.43141"
                           zFract="0.17298996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64409"
                           xFract="0.97792303"
                           y3="0.24571"
                           yFract="0.02779766"
                           z3="2.61386"
                           zFract="0.31589239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43864"
                           xFract="0.16275619"
                           y3="1.40473"
                           yFract="0.15891989"
                           z3="4.19873"
                           zFract="0.50742842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5641"
                           xFract="0.9688736"
                           y3="0.23917"
                           yFract="0.02705778"
                           z3="5.7924"
                           zFract="0.70002796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88412"
                           xFract="0.21315423"
                           y3="1.30403"
                           yFract="0.1475275"
                           z3="6.94585"
                           zFract="0.83942566"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1176"
                           xFract="0.01330432"
                           y3="2.64492"
                           yFract="0.29922504"
                           z3="8.18677"
                           zFract="0.98939436"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49079"
                           xFract="0.16865603"
                           y3="4.35654"
                           yFract="0.492864"
                           z3="1.51244"
                           zFract="0.18278266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79079"
                           xFract="0.99451949"
                           y3="2.7056"
                           yFract="0.30608989"
                           z3="2.4473"
                           zFract="0.29576314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50239"
                           xFract="0.16996836"
                           y3="4.39089"
                           yFract="0.49675009"
                           z3="4.06767"
                           zFract="0.49158945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16909"
                           xFract="0.01912949"
                           y3="2.81382"
                           yFract="0.31833303"
                           z3="5.65363"
                           zFract="0.68325721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4318"
                           xFract="0.16198237"
                           y3="4.24203"
                           yFract="0.47990926"
                           z3="6.85734"
                           zFract="0.82872897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14258"
                           xFract="0.01613036"
                           y3="5.81774"
                           yFract="0.65817245"
                           z3="0.04647"
                           zFract="0.00561603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25542"
                           xFract="0.14202815"
                           y3="7.62989"
                           yFract="0.86318457"
                           z3="1.21146"
                           zFract="0.14640837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21411"
                           xFract="0.02422269"
                           y3="5.88303"
                           yFract="0.66555884"
                           z3="2.76778"
                           zFract="0.33449406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.1115"
                           xFract="0.1257462"
                           y3="7.74206"
                           yFract="0.87587459"
                           z3="4.0726"
                           zFract="0.49218525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04935"
                           xFract="0.00558306"
                           y3="6.13944"
                           yFract="0.69456701"
                           z3="5.64085"
                           zFract="0.68171271"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43325"
                           xFract="0.16214641"
                           y3="7.67634"
                           yFract="0.86843955"
                           z3="7.0071"
                           zFract="0.84682789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0736"
                           xFract="0.34772246"
                           y3="8.79577"
                           yFract="0.99508289"
                           z3="0.27949"
                           zFract="0.03377716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51885"
                           xFract="0.51122645"
                           y3="1.28818"
                           yFract="0.14573436"
                           z3="1.44631"
                           zFract="0.17479066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89384"
                           xFract="0.32738585"
                           y3="8.72904"
                           yFract="0.98753359"
                           z3="2.78326"
                           zFract="0.33636486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56205"
                           xFract="0.51611376"
                           y3="1.26171"
                           yFract="0.14273975"
                           z3="4.26334"
                           zFract="0.51523672"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01473"
                           xFract="0.34106238"
                           y3="8.71466"
                           yFract="0.98590675"
                           z3="5.29863"
                           zFract="0.64035445"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40314"
                           xFract="0.49813595"
                           y3="1.49724"
                           yFract="0.16938573"
                           z3="6.82422"
                           zFract="0.82472633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06689"
                           xFract="0.34696334"
                           y3="3.00209"
                           yFract="0.33963239"
                           z3="0.1696"
                           zFract="0.02049664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28336"
                           xFract="0.484585"
                           y3="4.67318"
                           yFract="0.52868611"
                           z3="1.56127"
                           zFract="0.1886839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13847"
                           xFract="0.35506133"
                           y3="2.80027"
                           yFract="0.31680009"
                           z3="2.82015"
                           zFract="0.34082312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16298"
                           xFract="0.47096618"
                           y3="4.70875"
                           yFract="0.53271022"
                           z3="4.27048"
                           zFract="0.51609961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95201"
                           xFract="0.33396674"
                           y3="2.94128"
                           yFract="0.33275283"
                           z3="5.51034"
                           zFract="0.66594021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28006"
                           xFract="0.48421167"
                           y3="4.47361"
                           yFract="0.50610836"
                           z3="6.64705"
                           zFract="0.80331483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68049"
                           xFract="0.30324914"
                           y3="5.77037"
                           yFract="0.65281339"
                           z3="8.22865"
                           zFract="0.99445567"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53434"
                           xFract="0.51297887"
                           y3="7.27882"
                           yFract="0.82346733"
                           z3="1.14056"
                           zFract="0.13783991"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.31031424"
                           y3="6.25648"
                           yFract="0.70780798"
                           z3="2.5463"
                           zFract="0.30772757"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.51046394"
                           y3="7.26077"
                           yFract="0.8214253"
                           z3="3.95129"
                           zFract="0.47752459"/>
                     <atom elementType="Cu"
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                           x3="2.5492"
                           xFract="0.28839605"
                           y3="6.13748"
                           yFract="0.69434527"
                           z3="5.48983"
                           zFract="0.66346151"/>
                     <atom elementType="Cu"
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                           xFract="0.47664314"
                           y3="7.16753"
                           yFract="0.81087687"
                           z3="6.83658"
                           zFract="0.82622007"/>
                     <atom elementType="Cu"
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                           x3="5.99123"
                           xFract="0.67779972"
                           y3="8.60219"
                           yFract="0.9731828"
                           z3="8.26093"
                           zFract="0.9983568"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.01924"
                           xFract="0.79410053"
                           y3="1.67121"
                           yFract="0.1890673"
                           z3="1.38566"
                           zFract="0.16746094"/>
                     <atom elementType="Cu"
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                           xFract="0.66986464"
                           y3="8.78135"
                           yFract="0.99345152"
                           z3="2.67472"
                           zFract="0.32324749"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33119"
                           xFract="0.82939205"
                           y3="1.48894"
                           yFract="0.16844673"
                           z3="4.20145"
                           zFract="0.50775714"/>
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                           id="a41"
                           x3="5.84863"
                           xFract="0.6616671"
                           y3="8.67921"
                           yFract="0.98189622"
                           z3="5.73227"
                           zFract="0.69276108"/>
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                           id="a42"
                           x3="7.01312"
                           xFract="0.79340816"
                           y3="1.69698"
                           yFract="0.19198271"
                           z3="6.95141"
                           zFract="0.8400976"/>
                     <atom elementType="Cu"
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                           x3="5.71244"
                           xFract="0.64625966"
                           y3="3.20034"
                           yFract="0.36206081"
                           z3="0.10261"
                           zFract="0.01240071"/>
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                           xFract="0.84552807"
                           y3="4.25619"
                           yFract="0.48151121"
                           z3="1.31237"
                           zFract="0.15860363"/>
                     <atom elementType="Cu"
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                           x3="5.91904"
                           xFract="0.66963272"
                           y3="3.28177"
                           yFract="0.37127314"
                           z3="2.97991"
                           zFract="0.36013057"/>
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                           x3="7.84569"
                           xFract="0.88759846"
                           y3="4.24512"
                           yFract="0.48025884"
                           z3="4.25931"
                           zFract="0.51474968"/>
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                           xFract="0.66417411"
                           y3="3.16504"
                           yFract="0.35806725"
                           z3="5.45089"
                           zFract="0.6587555"/>
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                           xFract="0.85437159"
                           y3="4.28997"
                           yFract="0.48533281"
                           z3="6.99156"
                           zFract="0.84494984"/>
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                           x3="5.88627"
                           xFract="0.66592539"
                           y3="5.76712"
                           yFract="0.65244571"
                           z3="0.07511"
                           zFract="0.00907726"/>
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                           xFract="0.85932904"
                           y3="7.21872"
                           yFract="0.8166681"
                           z3="1.27709"
                           zFract="0.15433995"/>
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                           x3="6.13454"
                           xFract="0.69401267"
                           y3="5.62229"
                           yFract="0.63606081"
                           z3="2.55315"
                           zFract="0.30855541"/>
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                           xFract="0.85168244"
                           y3="7.21279"
                           yFract="0.81599722"
                           z3="4.00985"
                           zFract="0.48460174"/>
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                           id="a53"
                           x3="6.00744"
                           xFract="0.67963359"
                           y3="5.78107"
                           yFract="0.6540239"
                           z3="5.35175"
                           zFract="0.64677415"/>
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                           id="a54"
                           x3="7.32347"
                           xFract="0.82851867"
                           y3="7.15474"
                           yFract="0.80942991"
                           z3="6.95188"
                           zFract="0.8401544"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.760">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68008"
                           xFract="0.98199465"
                           y3="0.27929"
                           yFract="0.03159663"
                           z3="8.23483"
                           zFract="0.99520254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75625"
                           xFract="0.19868804"
                           y3="1.51914"
                           yFract="0.17186332"
                           z3="1.43968"
                           zFract="0.17398941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65776"
                           xFract="0.97946954"
                           y3="0.24808"
                           yFract="0.02806578"
                           z3="2.62425"
                           zFract="0.31714805"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43573"
                           xFract="0.16242698"
                           y3="1.40913"
                           yFract="0.15941767"
                           z3="4.19821"
                           zFract="0.50736558"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56218"
                           xFract="0.96865639"
                           y3="0.22625"
                           yFract="0.02559611"
                           z3="5.78065"
                           zFract="0.69860794"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88183"
                           xFract="0.21289516"
                           y3="1.3075"
                           yFract="0.14792007"
                           z3="6.96117"
                           zFract="0.84127712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1229"
                           xFract="0.01390392"
                           y3="2.64267"
                           yFract="0.29897049"
                           z3="8.1861"
                           zFract="0.98931339"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47866"
                           xFract="0.16728374"
                           y3="4.35806"
                           yFract="0.49303596"
                           z3="1.51811"
                           zFract="0.1834679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78914"
                           xFract="0.99433282"
                           y3="2.68637"
                           yFract="0.30391436"
                           z3="2.44325"
                           zFract="0.29527369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49897"
                           xFract="0.16958145"
                           y3="4.40328"
                           yFract="0.49815179"
                           z3="4.06429"
                           zFract="0.49118097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1809"
                           xFract="0.02046558"
                           y3="2.82173"
                           yFract="0.31922791"
                           z3="5.65758"
                           zFract="0.68373458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43608"
                           xFract="0.16246658"
                           y3="4.22567"
                           yFract="0.47805842"
                           z3="6.85292"
                           zFract="0.8281948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16501"
                           xFract="0.01866791"
                           y3="5.8140"
                           yFract="0.65774934"
                           z3="0.04894"
                           zFract="0.00591454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24743"
                           xFract="0.14112423"
                           y3="7.62237"
                           yFract="0.86233382"
                           z3="1.2115"
                           zFract="0.14641321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20859"
                           xFract="0.0235982"
                           y3="5.89234"
                           yFract="0.6666121"
                           z3="2.75693"
                           zFract="0.3331828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.12172"
                           xFract="0.12690241"
                           y3="7.75279"
                           yFract="0.87708849"
                           z3="4.0824"
                           zFract="0.49336961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05395"
                           xFract="0.00610347"
                           y3="6.12188"
                           yFract="0.69258041"
                           z3="5.62747"
                           zFract="0.6800957"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4289"
                           xFract="0.16165429"
                           y3="7.67779"
                           yFract="0.8686036"
                           z3="7.00459"
                           zFract="0.84652455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07421"
                           xFract="0.34779147"
                           y3="8.78816"
                           yFract="0.99422195"
                           z3="0.26853"
                           zFract="0.03245261"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52306"
                           xFract="0.51170274"
                           y3="1.27818"
                           yFract="0.14460304"
                           z3="1.43898"
                           zFract="0.17390481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90266"
                           xFract="0.32838368"
                           y3="8.71334"
                           yFract="0.98575742"
                           z3="2.79074"
                           zFract="0.33726884"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57171"
                           xFract="0.51720661"
                           y3="1.25379"
                           yFract="0.14184375"
                           z3="4.27488"
                           zFract="0.51663136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01556"
                           xFract="0.34115628"
                           y3="8.72085"
                           yFract="0.98660704"
                           z3="5.31228"
                           zFract="0.64200409"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39523"
                           xFract="0.49724108"
                           y3="1.5038"
                           yFract="0.17012787"
                           z3="6.83064"
                           zFract="0.8255022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06358"
                           xFract="0.34658888"
                           y3="3.01031"
                           yFract="0.34056233"
                           z3="0.17526"
                           zFract="0.02118067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28731"
                           xFract="0.48503188"
                           y3="4.66685"
                           yFract="0.52796999"
                           z3="1.56579"
                           zFract="0.18923016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14611"
                           xFract="0.35592566"
                           y3="2.8014"
                           yFract="0.31692793"
                           z3="2.80901"
                           zFract="0.33947682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14645"
                           xFract="0.4690961"
                           y3="4.70783"
                           yFract="0.53260614"
                           z3="4.26723"
                           zFract="0.51570684"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94308"
                           xFract="0.33295647"
                           y3="2.95157"
                           yFract="0.33391696"
                           z3="5.50796"
                           zFract="0.66565258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29226"
                           xFract="0.48559188"
                           y3="4.47684"
                           yFract="0.50647378"
                           z3="6.64364"
                           zFract="0.80290272"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68008"
                           xFract="0.30320276"
                           y3="5.78241"
                           yFract="0.6541755"
                           z3="8.22449"
                           zFract="0.99395293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53936"
                           xFract="0.51354679"
                           y3="7.2737"
                           yFract="0.82288809"
                           z3="1.14311"
                           zFract="0.13814808"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74389"
                           xFract="0.31042171"
                           y3="6.24972"
                           yFract="0.70704321"
                           z3="2.54035"
                           zFract="0.3070085"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49418"
                           xFract="0.50843549"
                           y3="7.26816"
                           yFract="0.82226134"
                           z3="3.9556"
                           zFract="0.47804547"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.52912"
                           xFract="0.28612436"
                           y3="6.14657"
                           yFract="0.69537364"
                           z3="5.49138"
                           zFract="0.66364884"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.21744"
                           xFract="0.47712734"
                           y3="7.16796"
                           yFract="0.81092552"
                           z3="6.84596"
                           zFract="0.82735367"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98006"
                           xFract="0.67653604"
                           y3="8.61101"
                           yFract="0.97418062"
                           z3="8.24574"
                           zFract="0.99652105"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.02668"
                           xFract="0.79494223"
                           y3="1.66469"
                           yFract="0.18832968"
                           z3="1.39178"
                           zFract="0.16820056"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93513"
                           xFract="0.67145302"
                           y3="8.77714"
                           yFract="0.99297524"
                           z3="2.68214"
                           zFract="0.32414422"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33723"
                           xFract="0.83007537"
                           y3="1.49215"
                           yFract="0.16880989"
                           z3="4.20587"
                           zFract="0.50829131"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84932"
                           xFract="0.66174516"
                           y3="8.68248"
                           yFract="0.98226617"
                           z3="5.72107"
                           zFract="0.69140752"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.00416"
                           xFract="0.7923945"
                           y3="1.68932"
                           yFract="0.19111612"
                           z3="6.93492"
                           zFract="0.83810474"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70097"
                           xFract="0.64496203"
                           y3="3.20011"
                           yFract="0.36203478"
                           z3="0.10673"
                           zFract="0.01289862"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47614"
                           xFract="0.84579053"
                           y3="4.26336"
                           yFract="0.48232236"
                           z3="1.31682"
                           zFract="0.15914143"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92068"
                           xFract="0.66981826"
                           y3="3.27558"
                           yFract="0.37057286"
                           z3="2.97786"
                           zFract="0.35988282"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84734"
                           xFract="0.88778512"
                           y3="4.24477"
                           yFract="0.48021924"
                           z3="4.26312"
                           zFract="0.51521013"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87795"
                           xFract="0.66498413"
                           y3="3.16548"
                           yFract="0.35811702"
                           z3="5.44847"
                           zFract="0.65846304"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54643"
                           xFract="0.85374258"
                           y3="4.29599"
                           yFract="0.48601386"
                           z3="6.99034"
                           zFract="0.8448024"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88319"
                           xFract="0.66557694"
                           y3="5.76318"
                           yFract="0.65199997"
                           z3="0.08285"
                           zFract="0.01001266"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58924"
                           xFract="0.85858576"
                           y3="7.23562"
                           yFract="0.81858003"
                           z3="1.28357"
                           zFract="0.15512307"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.12886"
                           xFract="0.69337008"
                           y3="5.62592"
                           yFract="0.63647148"
                           z3="2.54528"
                           zFract="0.3076043"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52494"
                           xFract="0.85131137"
                           y3="7.22057"
                           yFract="0.81687739"
                           z3="4.0104"
                           zFract="0.48466821"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00962"
                           xFract="0.67988022"
                           y3="5.78071"
                           yFract="0.65398318"
                           z3="5.34716"
                           zFract="0.64621944"/>
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                           id="a54"
                           x3="7.33036"
                           xFract="0.82929815"
                           y3="7.16033"
                           yFract="0.81006232"
                           z3="6.94211"
                           zFract="0.83897367"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.761">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.68477"
                           xFract="0.98252524"
                           y3="0.28619"
                           yFract="0.03237724"
                           z3="8.23794"
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                           y3="1.49963"
                           yFract="0.16965611"
                           z3="1.44766"
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                     <atom elementType="Cu"
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                           xFract="0.98099796"
                           y3="0.25009"
                           yFract="0.02829318"
                           z3="2.6342"
                           zFract="0.31835054"/>
                     <atom elementType="Cu"
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                           y3="1.41378"
                           yFract="0.15994373"
                           z3="4.19713"
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                     <atom elementType="Cu"
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                           x3="8.56088"
                           xFract="0.96850932"
                           y3="0.21252"
                           yFract="0.02404281"
                           z3="5.76849"
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                     <atom elementType="Cu"
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                           xFract="0.21251843"
                           y3="1.31141"
                           yFract="0.14836241"
                           z3="6.97641"
                           zFract="0.84311892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12824"
                           xFract="0.01450805"
                           y3="2.64124"
                           yFract="0.29880871"
                           z3="8.18597"
                           zFract="0.98929767"/>
                     <atom elementType="Cu"
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                           x3="1.46696"
                           xFract="0.16596009"
                           y3="4.35845"
                           yFract="0.49308008"
                           z3="1.52337"
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                     <atom elementType="Cu"
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                           xFract="0.99425363"
                           y3="2.66783"
                           yFract="0.30181689"
                           z3="2.44128"
                           zFract="0.29503561"/>
                     <atom elementType="Cu"
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                           x3="1.49597"
                           xFract="0.16924205"
                           y3="4.41499"
                           yFract="0.49947657"
                           z3="4.06121"
                           zFract="0.49080874"/>
                     <atom elementType="Cu"
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                           x3="0.19205"
                           xFract="0.021727"
                           y3="2.82786"
                           yFract="0.3199214"
                           z3="5.66115"
                           zFract="0.68416602"/>
                     <atom elementType="Cu"
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                           y3="4.21076"
                           yFract="0.47637162"
                           z3="6.84923"
                           zFract="0.82774886"/>
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                           y3="5.80984"
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                           xFract="0.14022596"
                           y3="7.61464"
                           yFract="0.86145931"
                           z3="1.21233"
                           zFract="0.14651352"/>
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                           xFract="0.02288434"
                           y3="5.90182"
                           yFract="0.66768459"
                           z3="2.74574"
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                           yFract="0.86874162"
                           z3="7.00201"
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                           xFract="0.34785482"
                           y3="8.78028"
                           yFract="0.99333047"
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                           zFract="0.03087306"/>
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                           y3="1.26979"
                           yFract="0.14365386"
                           z3="1.43161"
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                           y3="8.6981"
                           yFract="0.98403329"
                           z3="2.7981"
                           zFract="0.33815832"/>
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                           xFract="0.51834019"
                           y3="1.24721"
                           yFract="0.14109934"
                           z3="4.28537"
                           zFract="0.51789911"/>
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                           xFract="0.34123321"
                           y3="8.72658"
                           yFract="0.98725529"
                           z3="5.32692"
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                     <atom elementType="Cu"
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                           z3="6.83786"
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                           zFract="0.18974741"/>
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                           xFract="0.35682393"
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                           yFract="0.31713836"
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                           yFract="0.532493"
                           z3="4.2623"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s14;s15;s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s22s24s28;s28s29;s12s18s30;s19s26;s8s10s14s15s21s26s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s42s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.762">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68886"
                           xFract="0.98298795"
                           y3="0.29278"
                           yFract="0.03312278"
                           z3="8.2413"
                           zFract="0.99598446"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72722"
                           xFract="0.19540382"
                           y3="1.47932"
                           yFract="0.1673584"
                           z3="1.4553"
                           zFract="0.17587713"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68457"
                           xFract="0.98250261"
                           y3="0.25164"
                           yFract="0.02846853"
                           z3="2.64369"
                           zFract="0.31949743"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43015"
                           xFract="0.1617957"
                           y3="1.41868"
                           yFract="0.16049808"
                           z3="4.1955"
                           zFract="0.50703807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5602"
                           xFract="0.96843239"
                           y3="0.19808"
                           yFract="0.02240918"
                           z3="5.75602"
                           zFract="0.69563133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87414"
                           xFract="0.21202517"
                           y3="1.3158"
                           yFract="0.14885906"
                           z3="6.99148"
                           zFract="0.84494017"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13351"
                           xFract="0.01510425"
                           y3="2.6407"
                           yFract="0.29874762"
                           z3="8.18639"
                           zFract="0.98934843"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45576"
                           xFract="0.16469301"
                           y3="4.35766"
                           yFract="0.49299071"
                           z3="1.52821"
                           zFract="0.18468851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78868"
                           xFract="0.99428078"
                           y3="2.65024"
                           yFract="0.2998269"
                           z3="2.44144"
                           zFract="0.29505494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49339"
                           xFract="0.16895017"
                           y3="4.42602"
                           yFract="0.50072441"
                           z3="4.05836"
                           zFract="0.49046431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20235"
                           xFract="0.02289226"
                           y3="2.8321"
                           yFract="0.32040108"
                           z3="5.66422"
                           zFract="0.68453704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44707"
                           xFract="0.1637099"
                           y3="4.19756"
                           yFract="0.47487828"
                           z3="6.84649"
                           zFract="0.82741772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20941"
                           xFract="0.02369097"
                           y3="5.80531"
                           yFract="0.65676622"
                           z3="0.05127"
                           zFract="0.00619612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23174"
                           xFract="0.13934919"
                           y3="7.60683"
                           yFract="0.86057575"
                           z3="1.21394"
                           zFract="0.14670809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19513"
                           xFract="0.02207544"
                           y3="5.91152"
                           yFract="0.66878197"
                           z3="2.73434"
                           zFract="0.33045274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.14317"
                           xFract="0.12932909"
                           y3="7.77195"
                           yFract="0.8792561"
                           z3="4.10376"
                           zFract="0.49595103"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0652"
                           xFract="0.00737621"
                           y3="6.08214"
                           yFract="0.68808455"
                           z3="5.59982"
                           zFract="0.67675412"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41994"
                           xFract="0.16064063"
                           y3="7.68001"
                           yFract="0.86885475"
                           z3="6.99937"
                           zFract="0.8458937"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07528"
                           xFract="0.34791252"
                           y3="8.77208"
                           yFract="0.99240279"
                           z3="0.24048"
                           zFract="0.02906269"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53226"
                           xFract="0.51274355"
                           y3="1.26293"
                           yFract="0.14287777"
                           z3="1.42426"
                           zFract="0.17212586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92276"
                           xFract="0.33065763"
                           y3="8.68348"
                           yFract="0.9823793"
                           z3="2.80521"
                           zFract="0.33901758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59202"
                           xFract="0.51950432"
                           y3="1.24206"
                           yFract="0.14051671"
                           z3="4.29472"
                           zFract="0.51902908"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01679"
                           xFract="0.34129543"
                           y3="8.73193"
                           yFract="0.98786054"
                           z3="5.34255"
                           zFract="0.64566231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38073"
                           xFract="0.49560066"
                           y3="1.51661"
                           yFract="0.17157709"
                           z3="6.84582"
                           zFract="0.82733675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05862"
                           xFract="0.34602774"
                           y3="3.02775"
                           yFract="0.34253536"
                           z3="0.18394"
                           zFract="0.02222967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29212"
                           xFract="0.48557604"
                           y3="4.65178"
                           yFract="0.52626509"
                           z3="1.57406"
                           zFract="0.19022961"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16221"
                           xFract="0.35774708"
                           y3="2.80573"
                           yFract="0.31741779"
                           z3="2.7896"
                           zFract="0.33713107"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11301"
                           xFract="0.46531297"
                           y3="4.70584"
                           yFract="0.532381"
                           z3="4.25575"
                           zFract="0.51431945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92512"
                           xFract="0.33092462"
                           y3="2.96954"
                           yFract="0.33594994"
                           z3="5.49978"
                           zFract="0.664664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31634"
                           xFract="0.4883161"
                           y3="4.48652"
                           yFract="0.5075689"
                           z3="6.64251"
                           zFract="0.80276616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68151"
                           xFract="0.30336454"
                           y3="5.8083"
                           yFract="0.65710449"
                           z3="8.21627"
                           zFract="0.99295952"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54747"
                           xFract="0.51446429"
                           y3="7.26133"
                           yFract="0.82148865"
                           z3="1.15503"
                           zFract="0.13958865"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74492"
                           xFract="0.31053824"
                           y3="6.23458"
                           yFract="0.70533039"
                           z3="2.53133"
                           zFract="0.3059184"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45998"
                           xFract="0.50456637"
                           y3="7.28134"
                           yFract="0.82375242"
                           z3="3.96576"
                           zFract="0.47927334"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.49033"
                           xFract="0.28173597"
                           y3="6.16347"
                           yFract="0.69728557"
                           z3="5.49307"
                           zFract="0.66385308"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.22876"
                           xFract="0.478408"
                           y3="7.1691"
                           yFract="0.81105449"
                           z3="6.86561"
                           zFract="0.82972843"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95778"
                           xFract="0.67401546"
                           y3="8.63263"
                           yFract="0.97662654"
                           z3="8.2143"
                           zFract="0.99272144"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04042"
                           xFract="0.79649666"
                           y3="1.64983"
                           yFract="0.18664854"
                           z3="1.40135"
                           zFract="0.16935712"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96626"
                           xFract="0.67497482"
                           y3="8.76542"
                           yFract="0.99164933"
                           z3="2.69877"
                           zFract="0.326154"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34671"
                           xFract="0.83114786"
                           y3="1.50052"
                           yFract="0.1697568"
                           z3="4.21429"
                           zFract="0.50930889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85234"
                           xFract="0.66208682"
                           y3="8.6871"
                           yFract="0.98278884"
                           z3="5.69613"
                           zFract="0.68839345"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.98703"
                           xFract="0.79045655"
                           y3="1.67372"
                           yFract="0.18935126"
                           z3="6.90294"
                           zFract="0.83423986"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6750"
                           xFract="0.64202399"
                           y3="3.19931"
                           yFract="0.36194428"
                           z3="0.11331"
                           zFract="0.01369383"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48451"
                           xFract="0.84673745"
                           y3="4.27804"
                           yFract="0.48398314"
                           z3="1.32337"
                           zFract="0.15993302"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92151"
                           xFract="0.66991216"
                           y3="3.2598"
                           yFract="0.36878763"
                           z3="2.97338"
                           zFract="0.3593414"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84764"
                           xFract="0.88781906"
                           y3="4.24666"
                           yFract="0.48043306"
                           z3="4.26857"
                           zFract="0.51586878"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89143"
                           xFract="0.66650915"
                           y3="3.16614"
                           yFract="0.35819169"
                           z3="5.4427"
                           zFract="0.65776572"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53401"
                           xFract="0.85233748"
                           y3="4.30985"
                           yFract="0.48758187"
                           z3="6.98677"
                           zFract="0.84437096"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87905"
                           xFract="0.66510858"
                           y3="5.7534"
                           yFract="0.65089354"
                           z3="0.09341"
                           zFract="0.01128886"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57325"
                           xFract="0.85677678"
                           y3="7.27111"
                           yFract="0.82259508"
                           z3="1.29795"
                           zFract="0.15686094"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.11757"
                           xFract="0.69209282"
                           y3="5.63972"
                           yFract="0.6380327"
                           z3="2.53623"
                           zFract="0.30651058"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51466"
                           xFract="0.85014838"
                           y3="7.23953"
                           yFract="0.81902237"
                           z3="4.01188"
                           zFract="0.48484707"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01533"
                           xFract="0.6805262"
                           y3="5.78035"
                           yFract="0.65394245"
                           z3="5.33904"
                           zFract="0.64523812"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34449"
                           xFract="0.83089671"
                           y3="7.17232"
                           yFract="0.81141877"
                           z3="6.92393"
                           zFract="0.83677656"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s28;s28s29;s12s18s30;s19s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.763">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69229"
                           xFract="0.98337599"
                           y3="0.29902"
                           yFract="0.03382873"
                           z3="8.24484"
                           zFract="0.99641228"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71154"
                           xFract="0.19362991"
                           y3="1.45825"
                           yFract="0.16497471"
                           z3="1.46254"
                           zFract="0.1767521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69755"
                           xFract="0.98397106"
                           y3="0.25263"
                           yFract="0.02858053"
                           z3="2.65276"
                           zFract="0.32059356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42768"
                           xFract="0.16151627"
                           y3="1.4238"
                           yFract="0.16107732"
                           z3="4.19334"
                           zFract="0.50677702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56014"
                           xFract="0.9684256"
                           y3="0.1830"
                           yFract="0.02070315"
                           z3="5.74332"
                           zFract="0.6940965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86878"
                           xFract="0.21141878"
                           y3="1.32071"
                           yFract="0.14941454"
                           z3="7.00629"
                           zFract="0.84673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13859"
                           xFract="0.01567896"
                           y3="2.64113"
                           yFract="0.29879627"
                           z3="8.18736"
                           zFract="0.98946566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44513"
                           xFract="0.16349042"
                           y3="4.35563"
                           yFract="0.49276105"
                           z3="1.53259"
                           zFract="0.18521785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.78984"
                           xFract="0.99441202"
                           y3="2.63387"
                           yFract="0.29797493"
                           z3="2.44373"
                           zFract="0.2953317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49119"
                           xFract="0.16870128"
                           y3="4.43634"
                           yFract="0.50189193"
                           z3="4.0557"
                           zFract="0.49014284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21162"
                           xFract="0.02394099"
                           y3="2.83433"
                           yFract="0.32065337"
                           z3="5.6667"
                           zFract="0.68483675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45397"
                           xFract="0.16449051"
                           y3="4.18634"
                           yFract="0.47360894"
                           z3="6.8449"
                           zFract="0.82722556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2308"
                           xFract="0.02611086"
                           y3="5.80049"
                           yFract="0.65622093"
                           z3="0.05106"
                           zFract="0.00617075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2243"
                           xFract="0.13850748"
                           y3="7.59909"
                           yFract="0.85970011"
                           z3="1.21634"
                           zFract="0.14699814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18714"
                           xFract="0.02117152"
                           y3="5.92145"
                           yFract="0.66990537"
                           z3="2.72286"
                           zFract="0.32906535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.15421"
                           xFract="0.13057806"
                           y3="7.78013"
                           yFract="0.88018152"
                           z3="4.11524"
                           zFract="0.49733842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07153"
                           xFract="0.00809233"
                           y3="6.06021"
                           yFract="0.68560356"
                           z3="5.58567"
                           zFract="0.67504405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41513"
                           xFract="0.16009646"
                           y3="7.68083"
                           yFract="0.86894752"
                           z3="6.99669"
                           zFract="0.84556982"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07575"
                           xFract="0.34796569"
                           y3="8.76354"
                           yFract="0.99143664"
                           z3="0.22379"
                           zFract="0.02704566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5372"
                           xFract="0.51330243"
                           y3="1.25751"
                           yFract="0.1422646"
                           z3="1.41699"
                           zFract="0.17124726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93391"
                           xFract="0.33191905"
                           y3="8.66965"
                           yFract="0.98081468"
                           z3="2.81192"
                           zFract="0.3398285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60246"
                           xFract="0.52068542"
                           y3="1.23843"
                           yFract="0.14010604"
                           z3="4.30282"
                           zFract="0.52000799"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0172"
                           xFract="0.34134181"
                           y3="8.73697"
                           yFract="0.98843073"
                           z3="5.35917"
                           zFract="0.64767088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37415"
                           xFract="0.49485626"
                           y3="1.52288"
                           yFract="0.17228643"
                           z3="6.85446"
                           zFract="0.82838092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05678"
                           xFract="0.34581958"
                           y3="3.03677"
                           yFract="0.34355581"
                           z3="0.18712"
                           zFract="0.02261398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2929"
                           xFract="0.48566428"
                           y3="4.64313"
                           yFract="0.5252865"
                           z3="1.57776"
                           zFract="0.19067677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17051"
                           xFract="0.35868608"
                           y3="2.80867"
                           yFract="0.3177504"
                           z3="2.78129"
                           zFract="0.33612678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09629"
                           xFract="0.4634214"
                           y3="4.70493"
                           yFract="0.53227805"
                           z3="4.24768"
                           zFract="0.51334417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91631"
                           xFract="0.32992793"
                           y3="2.97701"
                           yFract="0.33679504"
                           z3="5.49402"
                           zFract="0.66396789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3281"
                           xFract="0.48964653"
                           y3="4.4929"
                           yFract="0.50829068"
                           z3="6.64464"
                           zFract="0.80302358"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68337"
                           xFract="0.30357496"
                           y3="5.8219"
                           yFract="0.65864308"
                           z3="8.21228"
                           zFract="0.99247731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55061"
                           xFract="0.51481953"
                           y3="7.2544"
                           yFract="0.82070465"
                           z3="1.16435"
                           zFract="0.140715"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74496"
                           xFract="0.31054276"
                           y3="6.2262"
                           yFract="0.70438234"
                           z3="2.52823"
                           zFract="0.30554376"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44394"
                           xFract="0.50275174"
                           y3="7.28694"
                           yFract="0.82438596"
                           z3="3.97174"
                           zFract="0.47999604"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.47211"
                           xFract="0.2796747"
                           y3="6.17122"
                           yFract="0.69816235"
                           z3="5.4933"
                           zFract="0.66388087"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.23577"
                           xFract="0.47920105"
                           y3="7.16975"
                           yFract="0.81112802"
                           z3="6.8756"
                           zFract="0.83093575"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94669"
                           xFract="0.67276082"
                           y3="8.6452"
                           yFract="0.97804861"
                           z3="8.19814"
                           zFract="0.99076845"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04646"
                           xFract="0.79717998"
                           y3="1.64151"
                           yFract="0.18570728"
                           z3="1.40454"
                           zFract="0.16974264"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98303"
                           xFract="0.67687204"
                           y3="8.75802"
                           yFract="0.99081216"
                           z3="2.70791"
                           zFract="0.3272586"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35016"
                           xFract="0.83153816"
                           y3="1.50571"
                           yFract="0.17034396"
                           z3="4.21826"
                           zFract="0.50978868"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85468"
                           xFract="0.66235155"
                           y3="8.68824"
                           yFract="0.98291781"
                           z3="5.68255"
                           zFract="0.68675227"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.97911"
                           xFract="0.78956054"
                           y3="1.6659"
                           yFract="0.18846657"
                           z3="6.88765"
                           zFract="0.83239202"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66089"
                           xFract="0.6404277"
                           y3="3.19859"
                           yFract="0.36186282"
                           z3="0.11586"
                           zFract="0.01400201"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49056"
                           xFract="0.84742189"
                           y3="4.28534"
                           yFract="0.48480901"
                           z3="1.32548"
                           zFract="0.16018801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.92073"
                           xFract="0.66982392"
                           y3="3.25036"
                           yFract="0.36771967"
                           z3="2.97094"
                           zFract="0.35904652"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84628"
                           xFract="0.8876652"
                           y3="4.24876"
                           yFract="0.48067064"
                           z3="4.27002"
                           zFract="0.51604402"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89759"
                           xFract="0.66720604"
                           y3="3.16647"
                           yFract="0.35822903"
                           z3="5.43929"
                           zFract="0.65735361"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52724"
                           xFract="0.85157158"
                           y3="4.31758"
                           yFract="0.48845638"
                           z3="6.98454"
                           zFract="0.84410145"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87817"
                           xFract="0.66500902"
                           y3="5.74765"
                           yFract="0.65024303"
                           z3="0.09605"
                           zFract="0.01160791"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56393"
                           xFract="0.85572239"
                           y3="7.28954"
                           yFract="0.8246801"
                           z3="1.30549"
                           zFract="0.15777217"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.11201"
                           xFract="0.6914638"
                           y3="5.64979"
                           yFract="0.63917194"
                           z3="2.53521"
                           zFract="0.30638731"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50787"
                           xFract="0.84938021"
                           y3="7.25059"
                           yFract="0.82027361"
                           z3="4.01291"
                           zFract="0.48497155"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01873"
                           xFract="0.68091085"
                           y3="5.78034"
                           yFract="0.65394132"
                           z3="5.3354"
                           zFract="0.64479821"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35178"
                           xFract="0.83172144"
                           y3="7.17854"
                           yFract="0.81212245"
                           z3="6.91564"
                           zFract="0.83577469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s24s28;s28s29;s12s18s30;s19s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24;s20s25s26s38;s9s38s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.764">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69503"
                           xFract="0.98368597"
                           y3="0.30481"
                           yFract="0.03448376"
                           z3="8.24848"
                           zFract="0.99685219"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69554"
                           xFract="0.1918198"
                           y3="1.43647"
                           yFract="0.1625107"
                           z3="1.46929"
                           zFract="0.17756786"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71013"
                           xFract="0.98539427"
                           y3="0.25292"
                           yFract="0.02861334"
                           z3="2.66141"
                           zFract="0.32163894"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42557"
                           xFract="0.16127756"
                           y3="1.42913"
                           yFract="0.16168031"
                           z3="4.19065"
                           zFract="0.50645193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56069"
                           xFract="0.96848782"
                           y3="0.1674"
                           yFract="0.01893829"
                           z3="5.73046"
                           zFract="0.69254233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86244"
                           xFract="0.21070153"
                           y3="1.32617"
                           yFract="0.15003224"
                           z3="7.02077"
                           zFract="0.84847995"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14336"
                           xFract="0.0162186"
                           y3="2.64259"
                           yFract="0.29896144"
                           z3="8.18891"
                           zFract="0.98965298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43513"
                           xFract="0.1623591"
                           y3="4.35231"
                           yFract="0.49238545"
                           z3="1.53652"
                           zFract="0.1856928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79185"
                           xFract="0.99463941"
                           y3="2.61897"
                           yFract="0.29628927"
                           z3="2.44818"
                           zFract="0.29586949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48934"
                           xFract="0.16849199"
                           y3="4.44593"
                           yFract="0.50297687"
                           z3="4.05316"
                           zFract="0.48983587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21968"
                           xFract="0.02485283"
                           y3="2.8345"
                           yFract="0.3206726"
                           z3="5.6685"
                           zFract="0.68505429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4619"
                           xFract="0.16538764"
                           y3="4.17729"
                           yFract="0.47258509"
                           z3="6.84462"
                           zFract="0.82719173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25128"
                           xFract="0.0284278"
                           y3="5.79542"
                           yFract="0.65564735"
                           z3="0.04985"
                           zFract="0.00602451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2173"
                           xFract="0.13771556"
                           y3="7.59157"
                           yFract="0.85884936"
                           z3="1.2195"
                           zFract="0.14738003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17829"
                           xFract="0.0201703"
                           y3="5.93164"
                           yFract="0.67105819"
                           z3="2.71144"
                           zFract="0.32768521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.16535"
                           xFract="0.13183835"
                           y3="7.78723"
                           yFract="0.88098476"
                           z3="4.12721"
                           zFract="0.49878503"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07809"
                           xFract="0.00883448"
                           y3="6.03708"
                           yFract="0.68298682"
                           z3="5.57141"
                           zFract="0.67332069"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4100"
                           xFract="0.15951609"
                           y3="7.68147"
                           yFract="0.86901992"
                           z3="6.99401"
                           zFract="0.84524593"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07623"
                           xFract="0.34802"
                           y3="8.75462"
                           yFract="0.99042751"
                           z3="0.20561"
                           zFract="0.02484855"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54232"
                           xFract="0.51388166"
                           y3="1.2534"
                           yFract="0.14179963"
                           z3="1.40986"
                           zFract="0.17038558"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94565"
                           xFract="0.33324722"
                           y3="8.65678"
                           yFract="0.97935867"
                           z3="2.81807"
                           zFract="0.34057175"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61292"
                           xFract="0.52186878"
                           y3="1.2364"
                           yFract="0.13987638"
                           z3="4.30958"
                           zFract="0.52082496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01752"
                           xFract="0.34137802"
                           y3="8.74179"
                           yFract="0.98897602"
                           z3="5.37678"
                           zFract="0.6497991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36804"
                           xFract="0.49416502"
                           y3="1.5291"
                           yFract="0.17299011"
                           z3="6.8637"
                           zFract="0.8294976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05524"
                           xFract="0.34564535"
                           y3="3.04583"
                           yFract="0.34458078"
                           z3="0.18961"
                           zFract="0.02291491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29262"
                           xFract="0.48563261"
                           y3="4.63385"
                           yFract="0.52423663"
                           z3="1.58115"
                           zFract="0.19108646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17886"
                           xFract="0.35963073"
                           y3="2.81195"
                           yFract="0.31812148"
                           z3="2.77388"
                           zFract="0.33523126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07971"
                           xFract="0.46154568"
                           y3="4.70415"
                           yFract="0.53218981"
                           z3="4.23821"
                           zFract="0.51219969"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90781"
                           xFract="0.32896631"
                           y3="2.98336"
                           yFract="0.33751343"
                           z3="5.48717"
                           zFract="0.66314005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33958"
                           xFract="0.49094528"
                           y3="4.50024"
                           yFract="0.50912107"
                           z3="6.64841"
                           zFract="0.80347919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68604"
                           xFract="0.30387703"
                           y3="5.83577"
                           yFract="0.66021222"
                           z3="8.20843"
                           zFract="0.99201203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5532"
                           xFract="0.51511254"
                           y3="7.24716"
                           yFract="0.81988557"
                           z3="1.17582"
                           zFract="0.14210118"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74462"
                           xFract="0.3105043"
                           y3="6.2173"
                           yFract="0.70337547"
                           z3="2.52607"
                           zFract="0.30528272"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4288"
                           xFract="0.50103892"
                           y3="7.29173"
                           yFract="0.82492786"
                           z3="3.97842"
                           zFract="0.48080333"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.45501"
                           xFract="0.27774015"
                           y3="6.17844"
                           yFract="0.69897916"
                           z3="5.4932"
                           zFract="0.66386879"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.2437"
                           xFract="0.48009819"
                           y3="7.17039"
                           yFract="0.81120043"
                           z3="6.88554"
                           zFract="0.83213702"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93562"
                           xFract="0.67150845"
                           y3="8.65875"
                           yFract="0.97958154"
                           z3="8.18178"
                           zFract="0.9887913"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0518"
                           xFract="0.79778411"
                           y3="1.63262"
                           yFract="0.18470154"
                           z3="1.40655"
                           zFract="0.16998555"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00038"
                           xFract="0.67883488"
                           y3="8.74973"
                           yFract="0.98987429"
                           z3="2.71754"
                           zFract="0.32842241"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35277"
                           xFract="0.83183344"
                           y3="1.51157"
                           yFract="0.17100691"
                           z3="4.22205"
                           zFract="0.51024671"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85758"
                           xFract="0.66267963"
                           y3="8.68845"
                           yFract="0.98294156"
                           z3="5.66834"
                           zFract="0.68503495"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.97177"
                           xFract="0.78873015"
                           y3="1.65814"
                           yFract="0.18758866"
                           z3="6.87294"
                           zFract="0.83061428"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6463"
                           xFract="0.63877711"
                           y3="3.19759"
                           yFract="0.36174969"
                           z3="0.11795"
                           zFract="0.01425459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49782"
                           xFract="0.84824323"
                           y3="4.29251"
                           yFract="0.48562016"
                           z3="1.32685"
                           zFract="0.16035358"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91918"
                           xFract="0.66964856"
                           y3="3.2400"
                           yFract="0.36654762"
                           z3="2.96832"
                           zFract="0.35872988"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84392"
                           xFract="0.88739821"
                           y3="4.25154"
                           yFract="0.48098514"
                           z3="4.27054"
                           zFract="0.51610686"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90326"
                           xFract="0.6678475"
                           y3="3.16689"
                           yFract="0.35827654"
                           z3="5.4355"
                           zFract="0.65689558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52016"
                           xFract="0.8507706"
                           y3="4.32578"
                           yFract="0.48938406"
                           z3="6.98208"
                           zFract="0.84380416"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87816"
                           xFract="0.66500789"
                           y3="5.74141"
                           yFract="0.64953709"
                           z3="0.09689"
                           zFract="0.01170943"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55378"
                           xFract="0.8545741"
                           y3="7.30831"
                           yFract="0.82680359"
                           z3="1.31302"
                           zFract="0.15868219"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10655"
                           xFract="0.6908461"
                           y3="5.66186"
                           yFract="0.64053744"
                           z3="2.53657"
                           zFract="0.30655167"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50017"
                           xFract="0.84850909"
                           y3="7.26258"
                           yFract="0.82163007"
                           z3="4.01422"
                           zFract="0.48512986"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02239"
                           xFract="0.68132491"
                           y3="5.78044"
                           yFract="0.65395263"
                           z3="5.33197"
                           zFract="0.64438369"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35925"
                           xFract="0.83256653"
                           y3="7.1848"
                           yFract="0.81283066"
                           z3="6.90794"
                           zFract="0.83484413"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s24s28;s28s29;s12s18s30;s19s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.765">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69703"
                           xFract="0.98391224"
                           y3="0.31012"
                           yFract="0.03508449"
                           z3="8.25216"
                           zFract="0.99729692"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67954"
                           xFract="0.19000969"
                           y3="1.41405"
                           yFract="0.15997428"
                           z3="1.47549"
                           zFract="0.17831715"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72218"
                           xFract="0.98675751"
                           y3="0.2524"
                           yFract="0.02855451"
                           z3="2.66969"
                           zFract="0.3226396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42393"
                           xFract="0.16109202"
                           y3="1.43463"
                           yFract="0.16230253"
                           z3="4.18745"
                           zFract="0.5060652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56182"
                           xFract="0.96861566"
                           y3="0.15139"
                           yFract="0.01712705"
                           z3="5.71752"
                           zFract="0.6909785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85516"
                           xFract="0.20987793"
                           y3="1.33221"
                           yFract="0.15071556"
                           z3="7.03483"
                           zFract="0.85017914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14771"
                           xFract="0.01671072"
                           y3="2.64515"
                           yFract="0.29925106"
                           z3="8.19103"
                           zFract="0.98990919"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4258"
                           xFract="0.16130358"
                           y3="4.34769"
                           yFract="0.49186278"
                           z3="1.54002"
                           zFract="0.18611578"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79466"
                           xFract="0.99495731"
                           y3="2.60578"
                           yFract="0.29479705"
                           z3="2.45475"
                           zFract="0.29666349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48779"
                           xFract="0.16831663"
                           y3="4.45478"
                           yFract="0.50397809"
                           z3="4.05069"
                           zFract="0.48953737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22638"
                           xFract="0.02561082"
                           y3="2.8326"
                           yFract="0.32045765"
                           z3="5.66958"
                           zFract="0.68518481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47091"
                           xFract="0.16640696"
                           y3="4.17058"
                           yFract="0.47182598"
                           z3="6.84578"
                           zFract="0.82733191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27061"
                           xFract="0.03061465"
                           y3="5.79013"
                           yFract="0.65504888"
                           z3="0.0476"
                           zFract="0.00575259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21088"
                           xFract="0.13698925"
                           y3="7.58441"
                           yFract="0.85803933"
                           z3="1.22338"
                           zFract="0.14784894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16857"
                           xFract="0.01907066"
                           y3="5.94205"
                           yFract="0.67223589"
                           z3="2.70022"
                           zFract="0.32632924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.17652"
                           xFract="0.13310204"
                           y3="7.79318"
                           yFract="0.88165789"
                           z3="4.13956"
                           zFract="0.50027756"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0847"
                           xFract="0.00958228"
                           y3="6.01295"
                           yFract="0.68025695"
                           z3="5.55711"
                           zFract="0.67159249"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40442"
                           xFract="0.15888482"
                           y3="7.68196"
                           yFract="0.86907536"
                           z3="6.99136"
                           zFract="0.84492567"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07676"
                           xFract="0.34807996"
                           y3="8.74531"
                           yFract="0.98937425"
                           z3="0.18619"
                           zFract="0.02250159"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54756"
                           xFract="0.51447447"
                           y3="1.25051"
                           yFract="0.14147267"
                           z3="1.40293"
                           zFract="0.16954807"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9579"
                           xFract="0.33463309"
                           y3="8.64504"
                           yFract="0.9780305"
                           z3="2.82352"
                           zFract="0.34123039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62329"
                           xFract="0.52304196"
                           y3="1.23602"
                           yFract="0.13983339"
                           z3="4.31493"
                           zFract="0.52147152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01777"
                           xFract="0.3414063"
                           y3="8.74648"
                           yFract="0.98950661"
                           z3="5.39534"
                           zFract="0.65204213"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.36239"
                           xFract="0.49352582"
                           y3="1.53528"
                           yFract="0.17368927"
                           z3="6.87347"
                           zFract="0.83067833"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0539"
                           xFract="0.34549376"
                           y3="3.05485"
                           yFract="0.34560123"
                           z3="0.19149"
                           zFract="0.02314211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29134"
                           xFract="0.4854878"
                           y3="4.62405"
                           yFract="0.52312794"
                           z3="1.58422"
                           zFract="0.19145748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18713"
                           xFract="0.36056633"
                           y3="2.81541"
                           yFract="0.31851291"
                           z3="2.76737"
                           zFract="0.33444451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06338"
                           xFract="0.45969823"
                           y3="4.70358"
                           yFract="0.53212533"
                           z3="4.22746"
                           zFract="0.51090052"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89975"
                           xFract="0.32805446"
                           y3="2.98851"
                           yFract="0.33809606"
                           z3="5.47928"
                           zFract="0.66218652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3507"
                           xFract="0.49220331"
                           y3="4.50847"
                           yFract="0.51005214"
                           z3="6.6537"
                           zFract="0.8041185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68953"
                           xFract="0.30427186"
                           y3="5.84983"
                           yFract="0.66180286"
                           z3="8.20479"
                           zFract="0.99157212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55528"
                           xFract="0.51534785"
                           y3="7.2398"
                           yFract="0.81905292"
                           z3="1.18934"
                           zFract="0.14373511"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74389"
                           xFract="0.31042171"
                           y3="6.20789"
                           yFract="0.7023109"
                           z3="2.52485"
                           zFract="0.30513528"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41468"
                           xFract="0.4994415"
                           y3="7.29558"
                           yFract="0.82536342"
                           z3="3.98591"
                           zFract="0.48170852"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.4393"
                           xFract="0.27596284"
                           y3="6.1851"
                           yFract="0.69973262"
                           z3="5.4928"
                           zFract="0.66382045"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.25256"
                           xFract="0.48110054"
                           y3="7.17098"
                           yFract="0.81126718"
                           z3="6.89528"
                           zFract="0.83331413"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92455"
                           xFract="0.67025608"
                           y3="8.67313"
                           yFract="0.98120838"
                           z3="8.16529"
                           zFract="0.98679844"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.05636"
                           xFract="0.79829999"
                           y3="1.62321"
                           yFract="0.18363696"
                           z3="1.40728"
                           zFract="0.17007378"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01808"
                           xFract="0.68083731"
                           y3="8.74065"
                           yFract="0.98884705"
                           z3="2.72763"
                           zFract="0.32964182"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35459"
                           xFract="0.83203934"
                           y3="1.51809"
                           yFract="0.17174453"
                           z3="4.22566"
                           zFract="0.51068299"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86105"
                           xFract="0.6630722"
                           y3="8.68761"
                           yFract="0.98284653"
                           z3="5.65359"
                           zFract="0.68325237"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.96513"
                           xFract="0.78797896"
                           y3="1.6505"
                           yFract="0.18672434"
                           z3="6.85889"
                           zFract="0.8289163"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63144"
                           xFract="0.63709597"
                           y3="3.19625"
                           yFract="0.3615981"
                           z3="0.11961"
                           zFract="0.01445521"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50619"
                           xFract="0.84919015"
                           y3="4.29948"
                           yFract="0.48640869"
                           z3="1.32753"
                           zFract="0.16043576"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.9169"
                           xFract="0.66939062"
                           y3="3.22884"
                           yFract="0.36528507"
                           z3="2.9655"
                           zFract="0.35838908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.84055"
                           xFract="0.88701696"
                           y3="4.2549"
                           yFract="0.48136527"
                           z3="4.27005"
                           zFract="0.51604764"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90835"
                           xFract="0.66842334"
                           y3="3.16748"
                           yFract="0.35834329"
                           z3="5.43134"
                           zFract="0.65639283"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51281"
                           xFract="0.84993908"
                           y3="4.33437"
                           yFract="0.49035587"
                           z3="6.97944"
                           zFract="0.8434851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87904"
                           xFract="0.66510744"
                           y3="5.73474"
                           yFract="0.6487825"
                           z3="0.09593"
                           zFract="0.01159341"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54287"
                           xFract="0.85333983"
                           y3="7.32734"
                           yFract="0.82895649"
                           z3="1.32038"
                           zFract="0.15957167"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10119"
                           xFract="0.69023971"
                           y3="5.67578"
                           yFract="0.64211224"
                           z3="2.5403"
                           zFract="0.30700245"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.49171"
                           xFract="0.847552"
                           y3="7.27538"
                           yFract="0.82307815"
                           z3="4.01588"
                           zFract="0.48533048"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02625"
                           xFract="0.6817616"
                           y3="5.78064"
                           yFract="0.65397526"
                           z3="5.32872"
                           zFract="0.64399091"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36693"
                           xFract="0.83343539"
                           y3="7.19101"
                           yFract="0.81353321"
                           z3="6.90088"
                           zFract="0.83399091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s26s28s38s40s44;s9s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.766">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69824"
                           xFract="0.98404913"
                           y3="0.31487"
                           yFract="0.03562187"
                           z3="8.25579"
                           zFract="0.99773562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66387"
                           xFract="0.18823691"
                           y3="1.39106"
                           yFract="0.15737337"
                           z3="1.48104"
                           zFract="0.17898788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73358"
                           xFract="0.98804721"
                           y3="0.25093"
                           yFract="0.02838821"
                           z3="2.67766"
                           zFract="0.3236028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42286"
                           xFract="0.16097097"
                           y3="1.44025"
                           yFract="0.16293834"
                           z3="4.18376"
                           zFract="0.50561925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56351"
                           xFract="0.96880685"
                           y3="0.13511"
                           yFract="0.01528526"
                           z3="5.70457"
                           zFract="0.68941345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84698"
                           xFract="0.20895251"
                           y3="1.33885"
                           yFract="0.15146675"
                           z3="7.04837"
                           zFract="0.85181549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15153"
                           xFract="0.01714289"
                           y3="2.64889"
                           yFract="0.29967417"
                           z3="8.19376"
                           zFract="0.99023912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41719"
                           xFract="0.16032951"
                           y3="4.34176"
                           yFract="0.49119191"
                           z3="1.54308"
                           zFract="0.18648559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79818"
                           xFract="0.99535554"
                           y3="2.59452"
                           yFract="0.29352319"
                           z3="2.46343"
                           zFract="0.2977125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48649"
                           xFract="0.16816956"
                           y3="4.46285"
                           yFract="0.50489106"
                           z3="4.0482"
                           zFract="0.48923644"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23161"
                           xFract="0.0262025"
                           y3="2.82869"
                           yFract="0.3200153"
                           z3="5.66992"
                           zFract="0.6852259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48097"
                           xFract="0.16754507"
                           y3="4.1663"
                           yFract="0.47134177"
                           z3="6.84845"
                           zFract="0.82765459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28857"
                           xFract="0.0326465"
                           y3="5.78468"
                           yFract="0.65443231"
                           z3="0.04427"
                           zFract="0.00535015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20513"
                           xFract="0.13633874"
                           y3="7.57774"
                           yFract="0.85728474"
                           z3="1.22794"
                           zFract="0.14840003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15799"
                           xFract="0.01787372"
                           y3="5.95266"
                           yFract="0.67343622"
                           z3="2.68932"
                           zFract="0.32501194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.18765"
                           xFract="0.1343612"
                           y3="7.7979"
                           yFract="0.88219188"
                           z3="4.15223"
                           zFract="0.50180876"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09115"
                           xFract="0.01031198"
                           y3="5.98798"
                           yFract="0.67743204"
                           z3="5.54286"
                           zFract="0.66987034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39832"
                           xFract="0.15819471"
                           y3="7.68231"
                           yFract="0.86911495"
                           z3="6.98876"
                           zFract="0.84461145"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0774"
                           xFract="0.34815236"
                           y3="8.7356"
                           yFract="0.98827574"
                           z3="0.16577"
                           zFract="0.02003377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55288"
                           xFract="0.51507634"
                           y3="1.24872"
                           yFract="0.14127017"
                           z3="1.39625"
                           zFract="0.16874077"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97051"
                           xFract="0.33605968"
                           y3="8.6346"
                           yFract="0.97684941"
                           z3="2.82812"
                           zFract="0.34178632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63343"
                           xFract="0.52418912"
                           y3="1.23734"
                           yFract="0.13998273"
                           z3="4.31881"
                           zFract="0.52194043"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01801"
                           xFract="0.34143345"
                           y3="8.75114"
                           yFract="0.99003381"
                           z3="5.41481"
                           zFract="0.65439513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3572"
                           xFract="0.49293867"
                           y3="1.54144"
                           yFract="0.17438616"
                           z3="6.88366"
                           zFract="0.83190982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05269"
                           xFract="0.34535687"
                           y3="3.0637"
                           yFract="0.34660245"
                           z3="0.19279"
                           zFract="0.02329922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28914"
                           xFract="0.48523891"
                           y3="4.61387"
                           yFract="0.52197626"
                           z3="1.58697"
                           zFract="0.19178982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19523"
                           xFract="0.3614827"
                           y3="2.81888"
                           yFract="0.31890548"
                           z3="2.76172"
                           zFract="0.33376169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04743"
                           xFract="0.45789378"
                           y3="4.70328"
                           yFract="0.53209139"
                           z3="4.21556"
                           zFract="0.50946237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89228"
                           xFract="0.32720937"
                           y3="2.9924"
                           yFract="0.33853614"
                           z3="5.47039"
                           zFract="0.66111214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36137"
                           xFract="0.49341043"
                           y3="4.51754"
                           yFract="0.51107825"
                           z3="6.66033"
                           zFract="0.80491976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69388"
                           xFract="0.30476398"
                           y3="5.86396"
                           yFract="0.66340141"
                           z3="8.2014"
                           zFract="0.99116243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55692"
                           xFract="0.51553339"
                           y3="7.23246"
                           yFract="0.81822253"
                           z3="1.20476"
                           zFract="0.14559866"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7427"
                           xFract="0.31028709"
                           y3="6.19799"
                           yFract="0.70119089"
                           z3="2.52454"
                           zFract="0.30509781"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40171"
                           xFract="0.49797417"
                           y3="7.29838"
                           yFract="0.82568019"
                           z3="3.9943"
                           zFract="0.48272248"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.42527"
                           xFract="0.2743756"
                           y3="6.19115"
                           yFract="0.70041707"
                           z3="5.49218"
                           zFract="0.66374552"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.26235"
                           xFract="0.4822081"
                           y3="7.17149"
                           yFract="0.81132487"
                           z3="6.90472"
                           zFract="0.83445498"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91349"
                           xFract="0.66900484"
                           y3="8.68816"
                           yFract="0.98290876"
                           z3="8.14877"
                           zFract="0.98480195"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06011"
                           xFract="0.79872423"
                           y3="1.61333"
                           yFract="0.18251922"
                           z3="1.4067"
                           zFract="0.17000368"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0359"
                           xFract="0.68285333"
                           y3="8.73095"
                           yFract="0.98774967"
                           z3="2.73812"
                           zFract="0.33090956"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35563"
                           xFract="0.832157"
                           y3="1.52524"
                           yFract="0.17255342"
                           z3="4.22907"
                           zFract="0.5110951"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8651"
                           xFract="0.66353038"
                           y3="8.68563"
                           yFract="0.98262253"
                           z3="5.63839"
                           zFract="0.68141541"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.9593"
                           xFract="0.7873194"
                           y3="1.64303"
                           yFract="0.18587924"
                           z3="6.84557"
                           zFract="0.82730654"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6165"
                           xFract="0.63540577"
                           y3="3.19453"
                           yFract="0.36140351"
                           z3="0.12089"
                           zFract="0.0146099"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51557"
                           xFract="0.85025133"
                           y3="4.3062"
                           yFract="0.48716894"
                           z3="1.32759"
                           zFract="0.16044301"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91392"
                           xFract="0.66905349"
                           y3="3.21696"
                           yFract="0.36394106"
                           z3="2.96242"
                           zFract="0.35801685"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.83618"
                           xFract="0.88652257"
                           y3="4.25874"
                           yFract="0.48179969"
                           z3="4.26847"
                           zFract="0.5158567"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91275"
                           xFract="0.66892112"
                           y3="3.16829"
                           yFract="0.35843493"
                           z3="5.42679"
                           zFract="0.65584295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50526"
                           xFract="0.84908493"
                           y3="4.34332"
                           yFract="0.4913684"
                           z3="6.97664"
                           zFract="0.84314672"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88082"
                           xFract="0.66530882"
                           y3="5.72773"
                           yFract="0.64798944"
                           z3="0.09323"
                           zFract="0.01126711"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.53123"
                           xFract="0.85202297"
                           y3="7.34654"
                           yFract="0.83112863"
                           z3="1.3274"
                           zFract="0.16042005"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09597"
                           xFract="0.68964916"
                           y3="5.69138"
                           yFract="0.6438771"
                           z3="2.54636"
                           zFract="0.30773482"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48267"
                           xFract="0.84652928"
                           y3="7.28885"
                           yFract="0.82460204"
                           z3="4.01799"
                           zFract="0.48558548"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03025"
                           xFract="0.68221413"
                           y3="5.78095"
                           yFract="0.65401033"
                           z3="5.32561"
                           zFract="0.64361506"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37484"
                           xFract="0.83433026"
                           y3="7.19707"
                           yFract="0.81421879"
                           z3="6.89448"
                           zFract="0.83321745"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16s19;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s26s38s40s44;s9s45;s22s24s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s41s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.767">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69862"
                           xFract="0.98409212"
                           y3="0.3190"
                           yFract="0.0360891"
                           z3="8.2593"
                           zFract="0.99815981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64887"
                           xFract="0.18653993"
                           y3="1.3676"
                           yFract="0.1547193"
                           z3="1.48587"
                           zFract="0.1795716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7442"
                           xFract="0.98924867"
                           y3="0.24842"
                           yFract="0.02810425"
                           z3="2.68538"
                           zFract="0.32453578"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42249"
                           xFract="0.16092911"
                           y3="1.44593"
                           yFract="0.16358093"
                           z3="4.1796"
                           zFract="0.50511651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5657"
                           xFract="0.96905461"
                           y3="0.11873"
                           yFract="0.01343216"
                           z3="5.69167"
                           zFract="0.68785445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83796"
                           xFract="0.20793206"
                           y3="1.34611"
                           yFract="0.15228809"
                           z3="7.0613"
                           zFract="0.85337812"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15474"
                           xFract="0.01750604"
                           y3="2.65385"
                           yFract="0.30023531"
                           z3="8.19711"
                           zFract="0.99064397"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40934"
                           xFract="0.15944143"
                           y3="4.33454"
                           yFract="0.4903751"
                           z3="1.54574"
                           zFract="0.18680706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8023"
                           xFract="0.99582164"
                           y3="2.58536"
                           yFract="0.2924869"
                           z3="2.47414"
                           zFract="0.29900683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48538"
                           xFract="0.16804398"
                           y3="4.47009"
                           yFract="0.50571014"
                           z3="4.04564"
                           zFract="0.48892706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23528"
                           xFract="0.02661769"
                           y3="2.82289"
                           yFract="0.31935914"
                           z3="5.66955"
                           zFract="0.68518119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49205"
                           xFract="0.16879857"
                           y3="4.16448"
                           yFract="0.47113587"
                           z3="6.85262"
                           zFract="0.82815855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30495"
                           xFract="0.0344996"
                           y3="5.7791"
                           yFract="0.65380103"
                           z3="0.03981"
                           zFract="0.00481115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20017"
                           xFract="0.13577761"
                           y3="7.57168"
                           yFract="0.85659916"
                           z3="1.23313"
                           zFract="0.14902726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14656"
                           xFract="0.01658062"
                           y3="5.96341"
                           yFract="0.67465239"
                           z3="2.67887"
                           zFract="0.32374903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.19869"
                           xFract="0.13561017"
                           y3="7.80134"
                           yFract="0.88258105"
                           z3="4.1651"
                           zFract="0.50336414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09725"
                           xFract="0.01100209"
                           y3="5.9624"
                           yFract="0.67453813"
                           z3="5.52877"
                           zFract="0.66816752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3916"
                           xFract="0.15743447"
                           y3="7.68252"
                           yFract="0.86913871"
                           z3="6.98625"
                           zFract="0.84430811"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0782"
                           xFract="0.34824287"
                           y3="8.7255"
                           yFract="0.9871331"
                           z3="0.14458"
                           zFract="0.0174729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55821"
                           xFract="0.51567933"
                           y3="1.24791"
                           yFract="0.14117853"
                           z3="1.38989"
                           zFract="0.16797215"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98336"
                           xFract="0.33751343"
                           y3="8.62562"
                           yFract="0.97583348"
                           z3="2.83173"
                           zFract="0.3422226"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64319"
                           xFract="0.52529328"
                           y3="1.24038"
                           yFract="0.14032665"
                           z3="4.32117"
                           zFract="0.52222564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0183"
                           xFract="0.34146626"
                           y3="8.75585"
                           yFract="0.99056666"
                           z3="5.43513"
                           zFract="0.65685086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.35246"
                           xFract="0.49240242"
                           y3="1.54758"
                           yFract="0.17508079"
                           z3="6.89416"
                           zFract="0.83317877"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05153"
                           xFract="0.34522564"
                           y3="3.0723"
                           yFract="0.34757539"
                           z3="0.19355"
                           zFract="0.02339107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28617"
                           xFract="0.4849029"
                           y3="4.60348"
                           yFract="0.52080081"
                           z3="1.58941"
                           zFract="0.1920847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20301"
                           xFract="0.36236287"
                           y3="2.82218"
                           yFract="0.31927882"
                           z3="2.75695"
                           zFract="0.33318522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03197"
                           xFract="0.45614476"
                           y3="4.70329"
                           yFract="0.53209252"
                           z3="4.20267"
                           zFract="0.50790458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88553"
                           xFract="0.32644573"
                           y3="2.99499"
                           yFract="0.33882915"
                           z3="5.46057"
                           zFract="0.65992536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37152"
                           xFract="0.49455872"
                           y3="4.52736"
                           yFract="0.51218921"
                           z3="6.66814"
                           zFract="0.80586362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69911"
                           xFract="0.30535566"
                           y3="5.8781"
                           yFract="0.6650011"
                           z3="8.19832"
                           zFract="0.99079021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55819"
                           xFract="0.51567707"
                           y3="7.22527"
                           yFract="0.81740911"
                           z3="1.22194"
                           zFract="0.14767491"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74102"
                           xFract="0.31009702"
                           y3="6.18764"
                           yFract="0.70001997"
                           z3="2.52515"
                           zFract="0.30517153"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39002"
                           xFract="0.49665166"
                           y3="7.30001"
                           yFract="0.8258646"
                           z3="4.00367"
                           zFract="0.48385487"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.41317"
                           xFract="0.2730067"
                           y3="6.19654"
                           yFract="0.70102685"
                           z3="5.49139"
                           zFract="0.66365004"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.27311"
                           xFract="0.4834254"
                           y3="7.17186"
                           yFract="0.81136673"
                           z3="6.91371"
                           zFract="0.83554145"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90242"
                           xFract="0.66775247"
                           y3="8.70366"
                           yFract="0.9846623"
                           z3="8.1323"
                           zFract="0.9828115"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06305"
                           xFract="0.79905684"
                           y3="1.60305"
                           yFract="0.18135622"
                           z3="1.40479"
                           zFract="0.16977285"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05357"
                           xFract="0.68485237"
                           y3="8.72078"
                           yFract="0.98659912"
                           z3="2.74895"
                           zFract="0.3322184"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35594"
                           xFract="0.83219207"
                           y3="1.53295"
                           yFract="0.17342567"
                           z3="4.23226"
                           zFract="0.51148062"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86973"
                           xFract="0.66405419"
                           y3="8.6824"
                           yFract="0.98225712"
                           z3="5.62283"
                           zFract="0.67953494"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95438"
                           xFract="0.78676279"
                           y3="1.63578"
                           yFract="0.18505903"
                           z3="6.83303"
                           zFract="0.82579104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.60169"
                           xFract="0.63373029"
                           y3="3.19241"
                           yFract="0.36116367"
                           z3="0.1218"
                           zFract="0.01471988"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52583"
                           xFract="0.85141206"
                           y3="4.31263"
                           yFract="0.48789638"
                           z3="1.32711"
                           zFract="0.160385"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.91026"
                           xFract="0.66863942"
                           y3="3.20447"
                           yFract="0.36252804"
                           z3="2.95905"
                           zFract="0.35760958"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.83081"
                           xFract="0.88591505"
                           y3="4.26295"
                           yFract="0.48227598"
                           z3="4.26574"
                           zFract="0.51552677"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91639"
                           xFract="0.66933292"
                           y3="3.16941"
                           yFract="0.35856163"
                           z3="5.42189"
                           zFract="0.65525077"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49755"
                           xFract="0.84821269"
                           y3="4.35253"
                           yFract="0.49241034"
                           z3="6.97372"
                           zFract="0.84279383"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88349"
                           xFract="0.66561088"
                           y3="5.72046"
                           yFract="0.64716697"
                           z3="0.08888"
                           zFract="0.0107414"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51893"
                           xFract="0.85063145"
                           y3="7.36582"
                           yFract="0.83330981"
                           z3="1.33392"
                           zFract="0.16120801"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09089"
                           xFract="0.68907445"
                           y3="5.70845"
                           yFract="0.64580826"
                           z3="2.55467"
                           zFract="0.30873911"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47324"
                           xFract="0.84546245"
                           y3="7.30285"
                           yFract="0.82618589"
                           z3="4.02062"
                           zFract="0.48590332"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03432"
                           xFract="0.68267458"
                           y3="5.78136"
                           yFract="0.65405671"
                           z3="5.32261"
                           zFract="0.6432525"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38299"
                           xFract="0.83525229"
                           y3="7.20291"
                           yFract="0.81487948"
                           z3="6.88879"
                           zFract="0.8325298"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s26s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s41s50s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.768">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69815"
                           xFract="0.98403894"
                           y3="0.32247"
                           yFract="0.03648167"
                           z3="8.26262"
                           zFract="0.99856104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63481"
                           xFract="0.18494929"
                           y3="1.34377"
                           yFract="0.15202336"
                           z3="1.48988"
                           zFract="0.18005622"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75388"
                           xFract="0.99034379"
                           y3="0.24477"
                           yFract="0.02769132"
                           z3="2.69293"
                           zFract="0.32544822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42291"
                           xFract="0.16097663"
                           y3="1.45159"
                           yFract="0.16422125"
                           z3="4.17499"
                           zFract="0.50455937"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56836"
                           xFract="0.96935554"
                           y3="0.10242"
                           yFract="0.01158698"
                           z3="5.67886"
                           zFract="0.68630633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82816"
                           xFract="0.20682336"
                           y3="1.35397"
                           yFract="0.15317731"
                           z3="7.07357"
                           zFract="0.85486098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15723"
                           xFract="0.01778774"
                           y3="2.66006"
                           yFract="0.30093786"
                           z3="8.20111"
                           zFract="0.99112739"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40225"
                           xFract="0.15863932"
                           y3="4.32606"
                           yFract="0.48941574"
                           z3="1.54801"
                           zFract="0.1870814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8069"
                           xFract="0.99634205"
                           y3="2.57844"
                           yFract="0.29170403"
                           z3="2.4868"
                           zFract="0.30053683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48441"
                           xFract="0.16793424"
                           y3="4.47647"
                           yFract="0.50643192"
                           z3="4.04292"
                           zFract="0.48859834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23737"
                           xFract="0.02685414"
                           y3="2.81537"
                           yFract="0.31850839"
                           z3="5.66854"
                           zFract="0.68505912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50408"
                           xFract="0.17015955"
                           y3="4.16507"
                           yFract="0.47120262"
                           z3="6.85824"
                           zFract="0.82883774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3196"
                           xFract="0.03615698"
                           y3="5.77343"
                           yFract="0.65315958"
                           z3="0.03423"
                           zFract="0.00413679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19609"
                           xFract="0.13531603"
                           y3="7.56633"
                           yFract="0.8559939"
                           z3="1.23887"
                           zFract="0.14972095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13432"
                           xFract="0.01519589"
                           y3="5.97421"
                           yFract="0.67587421"
                           z3="2.6690"
                           zFract="0.32255621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.20963"
                           xFract="0.13684784"
                           y3="7.80346"
                           yFract="0.88282089"
                           z3="4.17804"
                           zFract="0.50492797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10283"
                           xFract="0.01163336"
                           y3="5.9364"
                           yFract="0.67159669"
                           z3="5.51494"
                           zFract="0.66649613"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38418"
                           xFract="0.15659503"
                           y3="7.68259"
                           yFract="0.86914663"
                           z3="6.98387"
                           zFract="0.84402048"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07922"
                           xFract="0.34835826"
                           y3="8.71501"
                           yFract="0.98594635"
                           z3="0.12286"
                           zFract="0.01484798"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56347"
                           xFract="0.5162744"
                           y3="1.24798"
                           yFract="0.14118645"
                           z3="1.38391"
                           zFract="0.16724945"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99631"
                           xFract="0.33897849"
                           y3="8.61823"
                           yFract="0.97499744"
                           z3="2.83425"
                           zFract="0.34252715"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65243"
                           xFract="0.52633862"
                           y3="1.24516"
                           yFract="0.14086742"
                           z3="4.32198"
                           zFract="0.52232353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0187"
                           xFract="0.34151151"
                           y3="8.7607"
                           yFract="0.99111535"
                           z3="5.45624"
                           zFract="0.65940207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34817"
                           xFract="0.49191709"
                           y3="1.55373"
                           yFract="0.17577655"
                           z3="6.90487"
                           zFract="0.83447311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05034"
                           xFract="0.34509101"
                           y3="3.08053"
                           yFract="0.34850646"
                           z3="0.19382"
                           zFract="0.0234237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28258"
                           xFract="0.48449676"
                           y3="4.59307"
                           yFract="0.51962311"
                           z3="1.59153"
                           zFract="0.19234091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21036"
                           xFract="0.36319439"
                           y3="2.82515"
                           yFract="0.31961482"
                           z3="2.75303"
                           zFract="0.33271148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01714"
                           xFract="0.45446701"
                           y3="4.70367"
                           yFract="0.53213551"
                           z3="4.18896"
                           zFract="0.50624769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87962"
                           xFract="0.32577712"
                           y3="2.99626"
                           yFract="0.33897283"
                           z3="5.44989"
                           zFract="0.65863465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38106"
                           xFract="0.495638"
                           y3="4.53785"
                           yFract="0.51337596"
                           z3="6.67695"
                           zFract="0.80692833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70522"
                           xFract="0.3060469"
                           y3="5.89216"
                           yFract="0.66659174"
                           z3="8.19563"
                           zFract="0.99046511"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55916"
                           xFract="0.5157868"
                           y3="7.21836"
                           yFract="0.81662737"
                           z3="1.24067"
                           zFract="0.14993849"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7388"
                           xFract="0.30984587"
                           y3="6.17689"
                           yFract="0.6988038"
                           z3="2.52666"
                           zFract="0.30535402"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37972"
                           xFract="0.4954864"
                           y3="7.30036"
                           yFract="0.82590419"
                           z3="4.01413"
                           zFract="0.48511899"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.40327"
                           xFract="0.2718867"
                           y3="6.20122"
                           yFract="0.70155631"
                           z3="5.4905"
                           zFract="0.66354249"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.28486"
                           xFract="0.4847547"
                           y3="7.17207"
                           yFract="0.81139049"
                           z3="6.92214"
                           zFract="0.83656024"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89134"
                           xFract="0.66649897"
                           y3="8.71946"
                           yFract="0.98644979"
                           z3="8.11599"
                           zFract="0.98084039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06518"
                           xFract="0.79929781"
                           y3="1.59244"
                           yFract="0.18015589"
                           z3="1.40155"
                           zFract="0.16938129"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07079"
                           xFract="0.6868005"
                           y3="8.71038"
                           yFract="0.98542255"
                           z3="2.76008"
                           zFract="0.33356349"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35556"
                           xFract="0.83214908"
                           y3="1.54117"
                           yFract="0.17435562"
                           z3="4.23524"
                           zFract="0.51184076"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87493"
                           xFract="0.66464247"
                           y3="8.67788"
                           yFract="0.98174576"
                           z3="5.60699"
                           zFract="0.67762063"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95046"
                           xFract="0.78631931"
                           y3="1.62883"
                           yFract="0.18427277"
                           z3="6.82132"
                           zFract="0.82437585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58721"
                           xFract="0.63209214"
                           y3="3.18986"
                           yFract="0.36087518"
                           z3="0.12237"
                           zFract="0.01478876"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53682"
                           xFract="0.85265538"
                           y3="4.31876"
                           yFract="0.48858988"
                           z3="1.32616"
                           zFract="0.16027019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90598"
                           xFract="0.66815522"
                           y3="3.19147"
                           yFract="0.36105732"
                           z3="2.95531"
                           zFract="0.35715759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.82444"
                           xFract="0.8851944"
                           y3="4.2674"
                           yFract="0.48277942"
                           z3="4.26178"
                           zFract="0.51504819"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91916"
                           xFract="0.6696463"
                           y3="3.17091"
                           yFract="0.35873133"
                           z3="5.41668"
                           zFract="0.65462113"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48975"
                           xFract="0.84733026"
                           y3="4.36194"
                           yFract="0.49347491"
                           z3="6.97069"
                           zFract="0.84242764"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88702"
                           xFract="0.66601024"
                           y3="5.71303"
                           yFract="0.6463264"
                           z3="0.08304"
                           zFract="0.01003562"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50603"
                           xFract="0.84917205"
                           y3="7.3851"
                           yFract="0.835491"
                           z3="1.33977"
                           zFract="0.161915"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08597"
                           xFract="0.68851784"
                           y3="5.72678"
                           yFract="0.64788197"
                           z3="2.5651"
                           zFract="0.3099996"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46364"
                           xFract="0.84437638"
                           y3="7.31716"
                           yFract="0.82780481"
                           z3="4.02391"
                           zFract="0.48630093"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0384"
                           xFract="0.68313616"
                           y3="5.78187"
                           yFract="0.65411441"
                           z3="5.31973"
                           zFract="0.64290445"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39139"
                           xFract="0.8362026"
                           y3="7.20843"
                           yFract="0.81550397"
                           z3="6.88383"
                           zFract="0.83193036"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s41s50s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.769">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69679"
                           xFract="0.98388508"
                           y3="0.32522"
                           yFract="0.03679278"
                           z3="8.26567"
                           zFract="0.99892965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62198"
                           xFract="0.18349781"
                           y3="1.31971"
                           yFract="0.14930141"
                           z3="1.49299"
                           zFract="0.18043207"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76249"
                           xFract="0.99131786"
                           y3="0.2399"
                           yFract="0.02714036"
                           z3="2.70039"
                           zFract="0.32634978"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42424"
                           xFract="0.16112709"
                           y3="1.45714"
                           yFract="0.16484914"
                           z3="4.16995"
                           zFract="0.50395028"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57141"
                           xFract="0.9697006"
                           y3="0.08639"
                           yFract="0.00977347"
                           z3="5.66621"
                           zFract="0.68477754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81766"
                           xFract="0.20563548"
                           y3="1.36244"
                           yFract="0.15413554"
                           z3="7.08509"
                           zFract="0.85625321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15892"
                           xFract="0.01797893"
                           y3="2.66756"
                           yFract="0.30178635"
                           z3="8.20577"
                           zFract="0.99169056"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39595"
                           xFract="0.15792659"
                           y3="4.3164"
                           yFract="0.48832288"
                           z3="1.54994"
                           zFract="0.18731464"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81183"
                           xFract="0.99689979"
                           y3="2.57386"
                           yFract="0.29118588"
                           z3="2.50128"
                           zFract="0.30228678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48353"
                           xFract="0.16783469"
                           y3="4.48191"
                           yFract="0.50704736"
                           z3="4.03998"
                           zFract="0.48824303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23789"
                           xFract="0.02691297"
                           y3="2.80635"
                           yFract="0.31748794"
                           z3="5.66701"
                           zFract="0.68487422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51696"
                           xFract="0.17161669"
                           y3="4.16798"
                           yFract="0.47153184"
                           z3="6.86519"
                           zFract="0.82967767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33238"
                           xFract="0.03760281"
                           y3="5.76772"
                           yFract="0.65251359"
                           z3="0.02751"
                           zFract="0.00332466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19296"
                           xFract="0.13496193"
                           y3="7.56177"
                           yFract="0.85547802"
                           z3="1.24506"
                           zFract="0.15046903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12129"
                           xFract="0.01372178"
                           y3="5.98498"
                           yFract="0.67709265"
                           z3="2.65981"
                           zFract="0.32144558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22044"
                           xFract="0.1380708"
                           y3="7.80427"
                           yFract="0.88291253"
                           z3="4.19089"
                           zFract="0.50648093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10774"
                           xFract="0.01218884"
                           y3="5.91024"
                           yFract="0.66863716"
                           z3="5.50152"
                           zFract="0.66487428"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37598"
                           xFract="0.15566734"
                           y3="7.6825"
                           yFract="0.86913645"
                           z3="6.98164"
                           zFract="0.84375098"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08052"
                           xFract="0.34850533"
                           y3="8.70419"
                           yFract="0.98472226"
                           z3="0.10084"
                           zFract="0.0121868"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56861"
                           xFract="0.5168559"
                           y3="1.24882"
                           yFract="0.14128148"
                           z3="1.37837"
                           zFract="0.16657992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00923"
                           xFract="0.34044015"
                           y3="8.61257"
                           yFract="0.97435711"
                           z3="2.83559"
                           zFract="0.34268909"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66103"
                           xFract="0.52731156"
                           y3="1.25164"
                           yFract="0.14160051"
                           z3="4.32124"
                           zFract="0.5222341"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0193"
                           xFract="0.34157939"
                           y3="8.76578"
                           yFract="0.99169006"
                           z3="5.47805"
                           zFract="0.66203787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34428"
                           xFract="0.491477"
                           y3="1.55991"
                           yFract="0.17647571"
                           z3="6.91565"
                           zFract="0.8357759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04907"
                           xFract="0.34494733"
                           y3="3.08828"
                           yFract="0.34938324"
                           z3="0.1936"
                           zFract="0.02339711"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27856"
                           xFract="0.48404197"
                           y3="4.58285"
                           yFract="0.5184669"
                           z3="1.59333"
                           zFract="0.19255845"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21715"
                           xFract="0.36396255"
                           y3="2.8276"
                           yFract="0.31989199"
                           z3="2.74996"
                           zFract="0.33234046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00307"
                           xFract="0.45287524"
                           y3="4.70444"
                           yFract="0.53222262"
                           z3="4.17459"
                           zFract="0.50451103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87465"
                           xFract="0.32521485"
                           y3="2.9962"
                           yFract="0.33896604"
                           z3="5.43845"
                           zFract="0.6572521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38988"
                           xFract="0.49663582"
                           y3="4.54893"
                           yFract="0.51462946"
                           z3="6.68655"
                           zFract="0.80808852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71222"
                           xFract="0.30683882"
                           y3="5.90609"
                           yFract="0.66816766"
                           z3="8.19339"
                           zFract="0.9901944"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55991"
                           xFract="0.51587165"
                           y3="7.21183"
                           yFract="0.81588862"
                           z3="1.26076"
                           zFract="0.15236642"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73599"
                           xFract="0.30952797"
                           y3="6.16581"
                           yFract="0.6975503"
                           z3="2.52906"
                           zFract="0.30564407"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3709"
                           xFract="0.49448858"
                           y3="7.29934"
                           yFract="0.8257888"
                           z3="4.02574"
                           zFract="0.48652209"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.39578"
                           xFract="0.27103934"
                           y3="6.20513"
                           yFract="0.70199865"
                           z3="5.48958"
                           zFract="0.6634313"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.29765"
                           xFract="0.48620166"
                           y3="7.17206"
                           yFract="0.81138936"
                           z3="6.92989"
                           zFract="0.83749685"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88027"
                           xFract="0.6652466"
                           y3="8.73536"
                           yFract="0.98824859"
                           z3="8.09995"
                           zFract="0.97890191"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06658"
                           xFract="0.7994562"
                           y3="1.5816"
                           yFract="0.17892954"
                           z3="1.39703"
                           zFract="0.16883503"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.08724"
                           xFract="0.68866152"
                           y3="8.69998"
                           yFract="0.98424598"
                           z3="2.77143"
                           zFract="0.33493517"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35456"
                           xFract="0.83203595"
                           y3="1.54982"
                           yFract="0.17533421"
                           z3="4.23798"
                           zFract="0.51217189"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88067"
                           xFract="0.66529185"
                           y3="8.67203"
                           yFract="0.98108394"
                           z3="5.59095"
                           zFract="0.67568215"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94762"
                           xFract="0.78599802"
                           y3="1.62222"
                           yFract="0.18352496"
                           z3="6.81045"
                           zFract="0.82306218"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57327"
                           xFract="0.63051508"
                           y3="3.18687"
                           yFract="0.36053692"
                           z3="0.12263"
                           zFract="0.01482018"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54839"
                           xFract="0.85396432"
                           y3="4.32456"
                           yFract="0.48924604"
                           z3="1.32484"
                           zFract="0.16011067"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.90111"
                           xFract="0.66760427"
                           y3="3.17808"
                           yFract="0.35954249"
                           z3="2.95116"
                           zFract="0.35665605"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.81707"
                           xFract="0.88436062"
                           y3="4.27198"
                           yFract="0.48329756"
                           z3="4.25654"
                           zFract="0.51441492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92099"
                           xFract="0.66985333"
                           y3="3.17284"
                           yFract="0.35894968"
                           z3="5.4112"
                           zFract="0.65395886"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48192"
                           xFract="0.84644443"
                           y3="4.37144"
                           yFract="0.49454967"
                           z3="6.96756"
                           zFract="0.84204937"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.89137"
                           xFract="0.66650236"
                           y3="5.70557"
                           yFract="0.64548244"
                           z3="0.07588"
                           zFract="0.00917031"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.49261"
                           xFract="0.84765382"
                           y3="7.40426"
                           yFract="0.8376586"
                           z3="1.34477"
                           zFract="0.16251927"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08122"
                           xFract="0.68798047"
                           y3="5.74612"
                           yFract="0.65006994"
                           z3="2.57754"
                           zFract="0.31150301"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45411"
                           xFract="0.84329823"
                           y3="7.33156"
                           yFract="0.82943391"
                           z3="4.02795"
                           zFract="0.48678917"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04243"
                           xFract="0.68359208"
                           y3="5.78248"
                           yFract="0.65418342"
                           z3="5.31693"
                           zFract="0.64256606"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40003"
                           xFract="0.83718006"
                           y3="7.21355"
                           yFract="0.8160832"
                           z3="6.87965"
                           zFract="0.8314252"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s41s50s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.770">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69453"
                           xFract="0.98362941"
                           y3="0.32724"
                           yFract="0.03702131"
                           z3="8.26836"
                           zFract="0.99925474"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61058"
                           xFract="0.18220811"
                           y3="1.29558"
                           yFract="0.14657153"
                           z3="1.49513"
                           zFract="0.1806907"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76988"
                           xFract="0.9921539"
                           y3="0.23376"
                           yFract="0.02644573"
                           z3="2.70784"
                           zFract="0.32725014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42657"
                           xFract="0.16139069"
                           y3="1.46247"
                           yFract="0.16545213"
                           z3="4.16452"
                           zFract="0.50329404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5748"
                           xFract="0.97008411"
                           y3="0.07086"
                           yFract="0.00801653"
                           z3="5.65375"
                           zFract="0.68327171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80654"
                           xFract="0.20437745"
                           y3="1.37147"
                           yFract="0.15515712"
                           z3="7.09581"
                           zFract="0.85754875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15974"
                           xFract="0.0180717"
                           y3="2.67635"
                           yFract="0.30278078"
                           z3="8.21111"
                           zFract="0.99233591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39042"
                           xFract="0.15730097"
                           y3="4.30566"
                           yFract="0.48710785"
                           z3="1.55154"
                           zFract="0.18750801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81698"
                           xFract="0.99748242"
                           y3="2.57164"
                           yFract="0.29093473"
                           z3="2.51746"
                           zFract="0.30424218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48267"
                           xFract="0.16773739"
                           y3="4.48636"
                           yFract="0.5075508"
                           z3="4.03674"
                           zFract="0.48785147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23687"
                           xFract="0.02679757"
                           y3="2.79607"
                           yFract="0.31632494"
                           z3="5.66508"
                           zFract="0.68464097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53058"
                           xFract="0.17315755"
                           y3="4.17304"
                           yFract="0.47210428"
                           z3="6.8733"
                           zFract="0.83065778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34319"
                           xFract="0.03882576"
                           y3="5.76202"
                           yFract="0.65186874"
                           z3="0.01971"
                           zFract="0.00238201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19086"
                           xFract="0.13472435"
                           y3="7.55807"
                           yFract="0.85505943"
                           z3="1.25162"
                           zFract="0.15126182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10751"
                           xFract="0.01216282"
                           y3="5.99565"
                           yFract="0.67829976"
                           z3="2.6514"
                           zFract="0.3204292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.23113"
                           xFract="0.13928018"
                           y3="7.80376"
                           yFract="0.88285483"
                           z3="4.2035"
                           zFract="0.50800489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11184"
                           xFract="0.01265268"
                           y3="5.88414"
                           yFract="0.66568442"
                           z3="5.48862"
                           zFract="0.66331528"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36694"
                           xFract="0.15464463"
                           y3="7.68224"
                           yFract="0.86910703"
                           z3="6.97958"
                           zFract="0.84350202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08215"
                           xFract="0.34868974"
                           y3="8.69307"
                           yFract="0.98346423"
                           z3="0.07875"
                           zFract="0.00951716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57352"
                           xFract="0.51741138"
                           y3="1.25032"
                           yFract="0.14145118"
                           z3="1.37332"
                           zFract="0.16596961"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02199"
                           xFract="0.34188372"
                           y3="8.60871"
                           yFract="0.97392042"
                           z3="2.8357"
                           zFract="0.34270238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66887"
                           xFract="0.52819851"
                           y3="1.25978"
                           yFract="0.14252141"
                           z3="4.31898"
                           zFract="0.52196097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02015"
                           xFract="0.34167555"
                           y3="8.77114"
                           yFract="0.99229645"
                           z3="5.50045"
                           zFract="0.66474497"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34079"
                           xFract="0.49108217"
                           y3="1.56614"
                           yFract="0.17718052"
                           z3="6.92639"
                           zFract="0.83707386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04765"
                           xFract="0.34478668"
                           y3="3.09546"
                           yFract="0.35019552"
                           z3="0.19294"
                           zFract="0.02331735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27429"
                           xFract="0.4835589"
                           y3="4.57304"
                           yFract="0.51735708"
                           z3="1.59479"
                           zFract="0.19273489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22326"
                           xFract="0.36465379"
                           y3="2.82937"
                           yFract="0.32009223"
                           z3="2.74774"
                           zFract="0.33207217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98991"
                           xFract="0.45138642"
                           y3="4.70564"
                           yFract="0.53235838"
                           z3="4.15974"
                           zFract="0.50271637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8707"
                           xFract="0.32476798"
                           y3="2.99483"
                           yFract="0.33881105"
                           z3="5.42635"
                           zFract="0.65578978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.39792"
                           xFract="0.4975454"
                           y3="4.56049"
                           yFract="0.51593727"
                           z3="6.69677"
                           zFract="0.80932363"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72008"
                           xFract="0.30772804"
                           y3="5.91984"
                           yFract="0.66972323"
                           z3="8.19166"
                           zFract="0.98998533"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56049"
                           xFract="0.51593727"
                           y3="7.20578"
                           yFract="0.81520417"
                           z3="1.28197"
                           zFract="0.15492971"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73254"
                           xFract="0.30913766"
                           y3="6.15447"
                           yFract="0.69626739"
                           z3="2.53231"
                           zFract="0.30603684"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36361"
                           xFract="0.49366385"
                           y3="7.2969"
                           yFract="0.82551276"
                           z3="4.03858"
                           zFract="0.48807384"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.39091"
                           xFract="0.27048839"
                           y3="6.20822"
                           yFract="0.70234823"
                           z3="5.4887"
                           zFract="0.66332495"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.31149"
                           xFract="0.48776741"
                           y3="7.17179"
                           yFract="0.81135881"
                           z3="6.93683"
                           zFract="0.83833557"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86921"
                           xFract="0.66399536"
                           y3="8.75116"
                           yFract="0.99003607"
                           z3="8.08426"
                           zFract="0.97700573"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06733"
                           xFract="0.79954105"
                           y3="1.57062"
                           yFract="0.17768735"
                           z3="1.39131"
                           zFract="0.16814376"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.10261"
                           xFract="0.69040036"
                           y3="8.68988"
                           yFract="0.98310334"
                           z3="2.78295"
                           zFract="0.33632739"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35297"
                           xFract="0.83185607"
                           y3="1.55881"
                           yFract="0.17635126"
                           z3="4.24047"
                           zFract="0.51247282"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88692"
                           xFract="0.66599892"
                           y3="8.66484"
                           yFract="0.98027052"
                           z3="5.57481"
                           zFract="0.67373159"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94594"
                           xFract="0.78580795"
                           y3="1.61603"
                           yFract="0.18282468"
                           z3="6.80044"
                           zFract="0.82185245"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.56008"
                           xFract="0.62902287"
                           y3="3.18346"
                           yFract="0.36015114"
                           z3="0.12258"
                           zFract="0.01481414"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56036"
                           xFract="0.85531851"
                           y3="4.33003"
                           yFract="0.48986487"
                           z3="1.32323"
                           zFract="0.1599161"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89568"
                           xFract="0.66698996"
                           y3="3.16439"
                           yFract="0.35799371"
                           z3="2.94654"
                           zFract="0.35609771"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.80871"
                           xFract="0.88341483"
                           y3="4.27653"
                           yFract="0.48381231"
                           z3="4.24994"
                           zFract="0.51361729"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92179"
                           xFract="0.66994384"
                           y3="3.17529"
                           yFract="0.35922685"
                           z3="5.40552"
                           zFract="0.65327241"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47411"
                           xFract="0.84556087"
                           y3="4.38096"
                           yFract="0.49562669"
                           z3="6.96434"
                           zFract="0.84166023"/>
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                           id="a49"
                           x3="5.89647"
                           xFract="0.66707933"
                           y3="5.69821"
                           yFract="0.64464979"
                           z3="0.06761"
                           zFract="0.00817086"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47876"
                           xFract="0.84608694"
                           y3="7.42322"
                           yFract="0.83980359"
                           z3="1.34875"
                           zFract="0.16300026"/>
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                           id="a51"
                           x3="6.07666"
                           xFract="0.68746459"
                           y3="5.76623"
                           yFract="0.65234503"
                           z3="2.59182"
                           zFract="0.31322879"/>
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                           id="a52"
                           x3="7.4449"
                           xFract="0.84225629"
                           y3="7.3458"
                           yFract="0.83104491"
                           z3="4.03287"
                           zFract="0.48738377"/>
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                           id="a53"
                           x3="6.04636"
                           xFract="0.68403669"
                           y3="5.78319"
                           yFract="0.65426374"
                           z3="5.31423"
                           zFract="0.64223976"/>
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                           id="a54"
                           x3="7.40888"
                           xFract="0.83818127"
                           y3="7.21819"
                           yFract="0.81660814"
                           z3="6.87628"
                           zFract="0.83101793"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16;;s16s18s21;s6s22;s2s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s44s45s49s50;s39s41s50s51;s28s30s34s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.771">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69135"
                           xFract="0.98326965"
                           y3="0.3285"
                           yFract="0.03716386"
                           z3="8.27063"
                           zFract="0.99952908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60082"
                           xFract="0.18110394"
                           y3="1.27154"
                           yFract="0.14385184"
                           z3="1.49622"
                           zFract="0.18082243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77591"
                           xFract="0.99283609"
                           y3="0.22635"
                           yFract="0.02560742"
                           z3="2.71537"
                           zFract="0.32816016"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42999"
                           xFract="0.1617776"
                           y3="1.46747"
                           yFract="0.16601779"
                           z3="4.15871"
                           zFract="0.50259189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57846"
                           xFract="0.97049818"
                           y3="0.05605"
                           yFract="0.00634105"
                           z3="5.64154"
                           zFract="0.6817961"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79489"
                           xFract="0.20305946"
                           y3="1.38104"
                           yFract="0.15623979"
                           z3="7.10568"
                           zFract="0.85874157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15963"
                           xFract="0.01805926"
                           y3="2.68641"
                           yFract="0.30391889"
                           z3="8.21712"
                           zFract="0.99306224"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38567"
                           xFract="0.15676359"
                           y3="4.29395"
                           yFract="0.48578307"
                           z3="1.55284"
                           zFract="0.18766511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82222"
                           xFract="0.99807523"
                           y3="2.57175"
                           yFract="0.29094717"
                           z3="2.53515"
                           zFract="0.30638006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48179"
                           xFract="0.16763784"
                           y3="4.48974"
                           yFract="0.50793318"
                           z3="4.03314"
                           zFract="0.4874164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23438"
                           xFract="0.02651587"
                           y3="2.78482"
                           yFract="0.3150522"
                           z3="5.66289"
                           zFract="0.68437631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5448"
                           xFract="0.17476628"
                           y3="4.18004"
                           yFract="0.47289621"
                           z3="6.88234"
                           zFract="0.83175029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35195"
                           xFract="0.0398168"
                           y3="5.75639"
                           yFract="0.65123181"
                           z3="0.01086"
                           zFract="0.00131246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.18985"
                           xFract="0.13461009"
                           y3="7.55524"
                           yFract="0.85473927"
                           z3="1.25841"
                           zFract="0.15208241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09303"
                           xFract="0.01052467"
                           y3="6.0061"
                           yFract="0.67948199"
                           z3="2.64384"
                           zFract="0.31951556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.24172"
                           xFract="0.14047824"
                           y3="7.80196"
                           yFract="0.88265119"
                           z3="4.21571"
                           zFract="0.5094805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11505"
                           xFract="0.01301583"
                           y3="5.85833"
                           yFract="0.66276448"
                           z3="5.4764"
                           zFract="0.66183846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35701"
                           xFract="0.15352123"
                           y3="7.68178"
                           yFract="0.86905499"
                           z3="6.97774"
                           zFract="0.84327965"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08413"
                           xFract="0.34891374"
                           y3="8.68172"
                           yFract="0.98218019"
                           z3="0.0568"
                           zFract="0.00686444"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57814"
                           xFract="0.51793405"
                           y3="1.25237"
                           yFract="0.1416831"
                           z3="1.36882"
                           zFract="0.16542578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03451"
                           xFract="0.34330013"
                           y3="8.6067"
                           yFract="0.97369302"
                           z3="2.83456"
                           zFract="0.34256461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67584"
                           xFract="0.52898704"
                           y3="1.26948"
                           yFract="0.14361879"
                           z3="4.31525"
                           zFract="0.52151019"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02132"
                           xFract="0.34180792"
                           y3="8.77685"
                           yFract="0.99294243"
                           z3="5.52334"
                           zFract="0.66751129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33766"
                           xFract="0.49072807"
                           y3="1.57244"
                           yFract="0.17789325"
                           z3="6.93694"
                           zFract="0.83834886"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04604"
                           xFract="0.34460454"
                           y3="3.10195"
                           yFract="0.35092975"
                           z3="0.19186"
                           zFract="0.02318682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26997"
                           xFract="0.48307017"
                           y3="4.56386"
                           yFract="0.51631852"
                           z3="1.59591"
                           zFract="0.19287025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22859"
                           xFract="0.36525678"
                           y3="2.83026"
                           yFract="0.32019292"
                           z3="2.74637"
                           zFract="0.3319066"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97779"
                           xFract="0.45001526"
                           y3="4.70728"
                           yFract="0.53254391"
                           z3="4.14459"
                           zFract="0.50088545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86783"
                           xFract="0.32444329"
                           y3="2.99219"
                           yFract="0.33851238"
                           z3="5.41372"
                           zFract="0.65426341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40507"
                           xFract="0.4983543"
                           y3="4.57244"
                           yFract="0.5172892"
                           z3="6.70741"
                           zFract="0.81060951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72878"
                           xFract="0.30871229"
                           y3="5.93336"
                           yFract="0.67125277"
                           z3="8.19053"
                           zFract="0.98984876"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56097"
                           xFract="0.51599157"
                           y3="7.20028"
                           yFract="0.81458194"
                           z3="1.30407"
                           zFract="0.15760056"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72841"
                           xFract="0.30867043"
                           y3="6.14296"
                           yFract="0.69496524"
                           z3="2.53639"
                           zFract="0.30652992"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35787"
                           xFract="0.49301447"
                           y3="7.2930"
                           yFract="0.82507154"
                           z3="4.05265"
                           zFract="0.48977424"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.3888"
                           xFract="0.27024968"
                           y3="6.21044"
                           yFract="0.70259938"
                           z3="5.48798"
                           zFract="0.66323794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.32643"
                           xFract="0.4894576"
                           y3="7.17121"
                           yFract="0.8112932"
                           z3="6.94284"
                           zFract="0.83906189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8582"
                           xFract="0.66274977"
                           y3="8.76671"
                           yFract="0.99179527"
                           z3="8.06902"
                           zFract="0.97516394"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06751"
                           xFract="0.79956141"
                           y3="1.55961"
                           yFract="0.17644177"
                           z3="1.38446"
                           zFract="0.16731591"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.11651"
                           xFract="0.6919729"
                           y3="8.68037"
                           yFract="0.98202746"
                           z3="2.79455"
                           zFract="0.33772929"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35085"
                           xFract="0.83161623"
                           y3="1.56804"
                           yFract="0.17739547"
                           z3="4.24271"
                           zFract="0.51274353"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89362"
                           xFract="0.66675691"
                           y3="8.65635"
                           yFract="0.97931003"
                           z3="5.55863"
                           zFract="0.67177619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94547"
                           xFract="0.78575478"
                           y3="1.61032"
                           yFract="0.18217869"
                           z3="6.79129"
                           zFract="0.82074664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54782"
                           xFract="0.62763587"
                           y3="3.17962"
                           yFract="0.35971671"
                           z3="0.12224"
                           zFract="0.01477305"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.57255"
                           xFract="0.85669759"
                           y3="4.33515"
                           yFract="0.49044411"
                           z3="1.32143"
                           zFract="0.15969856"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88975"
                           xFract="0.66631909"
                           y3="3.15051"
                           yFract="0.35642344"
                           z3="2.94139"
                           zFract="0.35547532"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.79935"
                           xFract="0.88235592"
                           y3="4.28094"
                           yFract="0.48431122"
                           z3="4.24192"
                           zFract="0.51264805"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92151"
                           xFract="0.66991216"
                           y3="3.17829"
                           yFract="0.35956625"
                           z3="5.3997"
                           zFract="0.65256905"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46641"
                           xFract="0.84468976"
                           y3="4.39037"
                           yFract="0.49669126"
                           z3="6.96101"
                           zFract="0.84125779"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90225"
                           xFract="0.66773324"
                           y3="5.69109"
                           yFract="0.64384429"
                           z3="0.05848"
                           zFract="0.00706747"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4646"
                           xFract="0.84448499"
                           y3="7.44182"
                           yFract="0.84190784"
                           z3="1.35154"
                           zFract="0.16333744"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07229"
                           xFract="0.6869702"
                           y3="5.78683"
                           yFract="0.65467554"
                           z3="2.60781"
                           zFract="0.31516123"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43628"
                           xFract="0.84128109"
                           y3="7.35959"
                           yFract="0.832605"
                           z3="4.0388"
                           zFract="0.48810043"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05014"
                           xFract="0.68446433"
                           y3="5.7840"
                           yFract="0.65435538"
                           z3="5.31162"
                           zFract="0.64192433"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41792"
                           xFract="0.83920399"
                           y3="7.22227"
                           yFract="0.81706972"
                           z3="6.87375"
                           zFract="0.83071217"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.772">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.68726"
                           xFract="0.98280694"
                           y3="0.32899"
                           yFract="0.03721929"
                           z3="8.27241"
                           zFract="0.99974419"/>
                     <atom elementType="Cu"
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                           x3="1.59281"
                           xFract="0.18019775"
                           y3="1.24781"
                           yFract="0.14116722"
                           z3="1.49621"
                           zFract="0.18082122"/>
                     <atom elementType="Cu"
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                           x3="8.78046"
                           xFract="0.99335084"
                           y3="0.21772"
                           yFract="0.02463109"
                           z3="2.72306"
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                     <atom elementType="Cu"
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                           x3="1.43458"
                           xFract="0.16229688"
                           y3="1.47201"
                           yFract="0.16653141"
                           z3="4.15256"
                           zFract="0.50184864"/>
                     <atom elementType="Cu"
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                           x3="8.58232"
                           xFract="0.97093487"
                           y3="0.04219"
                           yFract="0.00477304"
                           z3="5.62961"
                           zFract="0.68035432"/>
                     <atom elementType="Cu"
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                           x3="1.78282"
                           xFract="0.20169396"
                           y3="1.3911"
                           yFract="0.1573779"
                           z3="7.11466"
                           zFract="0.85982682"/>
                     <atom elementType="Cu"
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                           x3="0.15853"
                           xFract="0.01793481"
                           y3="2.6977"
                           yFract="0.30519615"
                           z3="8.22381"
                           zFract="0.99387075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38169"
                           xFract="0.15631333"
                           y3="4.28144"
                           yFract="0.48436779"
                           z3="1.55385"
                           zFract="0.18778718"/>
                     <atom elementType="Cu"
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                           x3="8.82742"
                           xFract="0.99866352"
                           y3="2.57412"
                           yFract="0.2912153"
                           z3="2.55416"
                           zFract="0.30867747"/>
                     <atom elementType="Cu"
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                           x3="1.48086"
                           xFract="0.16753263"
                           y3="4.4920"
                           yFract="0.50818886"
                           z3="4.02912"
                           zFract="0.48693057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23051"
                           xFract="0.02607805"
                           y3="2.77287"
                           yFract="0.31370028"
                           z3="5.6606"
                           zFract="0.68409955"/>
                     <atom elementType="Cu"
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                           x3="1.55952"
                           xFract="0.17643159"
                           y3="4.18873"
                           yFract="0.47387932"
                           z3="6.89205"
                           zFract="0.83292378"/>
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                           y3="5.7509"
                           yFract="0.65061071"
                           z3="0.00108"
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                           xFract="0.1346214"
                           y3="7.55328"
                           yFract="0.85451753"
                           z3="1.26533"
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                           xFract="0.00881524"
                           y3="6.01625"
                           yFract="0.68063028"
                           z3="2.63722"
                           zFract="0.31871551"/>
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                           y3="7.79889"
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                           yFract="0.65990564"
                           z3="5.46501"
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                           y3="7.68108"
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                           z3="6.97611"
                           zFract="0.84308266"/>
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                           xFract="0.3491796"
                           y3="8.67021"
                           yFract="0.98087804"
                           z3="0.03517"
                           zFract="0.00425039"/>
                     <atom elementType="Cu"
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                           xFract="0.51841373"
                           y3="1.25488"
                           yFract="0.14196706"
                           z3="1.3649"
                           zFract="0.16495203"/>
                     <atom elementType="Cu"
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                           x3="3.0467"
                           xFract="0.34467921"
                           y3="8.60655"
                           yFract="0.97367605"
                           z3="2.83217"
                           zFract="0.34227577"/>
                     <atom elementType="Cu"
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                           xFract="0.52966923"
                           y3="1.28065"
                           yFract="0.14488247"
                           z3="4.31013"
                           zFract="0.52089143"/>
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                           id="a23"
                           x3="3.02286"
                           xFract="0.34198214"
                           y3="8.78294"
                           yFract="0.9936314"
                           z3="5.5466"
                           zFract="0.67032233"/>
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                           xFract="0.49040791"
                           y3="1.57884"
                           yFract="0.1786173"
                           z3="6.94717"
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                           xFract="0.34439638"
                           y3="3.10768"
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                           zFract="0.02300796"/>
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                           xFract="0.48259614"
                           y3="4.55554"
                           yFract="0.51537727"
                           z3="1.59667"
                           zFract="0.19296209"/>
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                           xFract="0.36575683"
                           y3="2.83013"
                           yFract="0.32017821"
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                           y3="4.70938"
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                           z3="4.12931"
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                           yFract="0.33807569"
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                           xFract="0.49905345"
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                           yFract="0.51867167"
                           z3="6.71829"
                           zFract="0.81192439"/>
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                           yFract="0.6727529"
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                           zFract="0.98979196"/>
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                           yFract="0.81402873"
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                           yFract="0.69365856"
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s6;;s3;s8;s4s6s7s10;s7s11;s8;s13;s8s10s13s14;s15;s10s12s16;s17;s14;;s14s16;;s16s18;s6s22;s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s27s28;s28s29;s12s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9s22;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s27s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39s49;s26s32s34s44s49s50;s39s41s51;s28s30s34s46s47s48s51s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.773">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68229"
                           xFract="0.98224467"
                           y3="0.32873"
                           yFract="0.03718988"
                           z3="8.27361"
                           zFract="0.99988922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58664"
                           xFract="0.17949973"
                           y3="1.22457"
                           yFract="0.13853803"
                           z3="1.49509"
                           zFract="0.18068586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78343"
                           xFract="0.99368684"
                           y3="0.20793"
                           yFract="0.02352353"
                           z3="2.73099"
                           zFract="0.33004788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4404"
                           xFract="0.16295531"
                           y3="1.47597"
                           yFract="0.16697941"
                           z3="4.14608"
                           zFract="0.50106552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58632"
                           xFract="0.97138739"
                           y3="0.02952"
                           yFract="0.00333966"
                           z3="5.61803"
                           zFract="0.67895485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77043"
                           xFract="0.20029225"
                           y3="1.40157"
                           yFract="0.15856239"
                           z3="7.12271"
                           zFract="0.86079969"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1564"
                           xFract="0.01769384"
                           y3="2.71015"
                           yFract="0.30660464"
                           z3="8.23115"
                           zFract="0.99475781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37846"
                           xFract="0.15594791"
                           y3="4.2683"
                           yFract="0.48288124"
                           z3="1.55459"
                           zFract="0.18787661"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83249"
                           xFract="0.99923709"
                           y3="2.57863"
                           yFract="0.29172552"
                           z3="2.57429"
                           zFract="0.31111024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47982"
                           xFract="0.16741497"
                           y3="4.49305"
                           yFract="0.50830765"
                           z3="4.02464"
                           zFract="0.48638915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.22537"
                           xFract="0.02549655"
                           y3="2.76051"
                           yFract="0.31230197"
                           z3="5.65834"
                           zFract="0.68382643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57461"
                           xFract="0.17813875"
                           y3="4.19885"
                           yFract="0.47502422"
                           z3="6.90216"
                           zFract="0.8341456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36324"
                           xFract="0.04109406"
                           y3="5.74562"
                           yFract="0.65001337"
                           z3="8.26498"
                           zFract="0.99884626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19121"
                           xFract="0.13476395"
                           y3="7.55217"
                           yFract="0.85439196"
                           z3="1.27224"
                           zFract="0.15375381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06224"
                           xFract="0.00704133"
                           y3="6.0260"
                           yFract="0.68173332"
                           z3="2.63157"
                           zFract="0.31803269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26276"
                           xFract="0.14285854"
                           y3="7.79459"
                           yFract="0.88181741"
                           z3="4.23824"
                           zFract="0.51220332"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11864"
                           xFract="0.01342198"
                           y3="5.80856"
                           yFract="0.6571339"
                           z3="5.4546"
                           zFract="0.65920387"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33441"
                           xFract="0.15096445"
                           y3="7.68009"
                           yFract="0.8688638"
                           z3="6.97471"
                           zFract="0.84291347"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08921"
                           xFract="0.34948845"
                           y3="8.65864"
                           yFract="0.9795691"
                           z3="0.01407"
                           zFract="0.0017004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58616"
                           xFract="0.51884137"
                           y3="1.25777"
                           yFract="0.14229401"
                           z3="1.36163"
                           zFract="0.16455684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05854"
                           xFract="0.34601869"
                           y3="8.60822"
                           yFract="0.97386498"
                           z3="2.82862"
                           zFract="0.34184674"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6869"
                           xFract="0.53023828"
                           y3="1.29314"
                           yFract="0.14629549"
                           z3="4.30372"
                           zFract="0.52011676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02482"
                           xFract="0.34220388"
                           y3="8.78944"
                           yFract="0.99436676"
                           z3="5.5701"
                           zFract="0.67316237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33228"
                           xFract="0.49011942"
                           y3="1.58535"
                           yFract="0.17935379"
                           z3="6.95694"
                           zFract="0.84076592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04211"
                           xFract="0.34415993"
                           y3="3.11255"
                           yFract="0.35212895"
                           z3="0.18854"
                           zFract="0.02278559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2619"
                           xFract="0.48215719"
                           y3="4.54827"
                           yFract="0.5145548"
                           z3="1.59706"
                           zFract="0.19300923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23645"
                           xFract="0.366146"
                           y3="2.82884"
                           yFract="0.32003227"
                           z3="2.74614"
                           zFract="0.3318788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9572"
                           xFract="0.44768588"
                           y3="4.71191"
                           yFract="0.53306771"
                           z3="4.1141"
                           zFract="0.49720064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86544"
                           xFract="0.3241729"
                           y3="2.98334"
                           yFract="0.33751117"
                           z3="5.3874"
                           zFract="0.65108256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41637"
                           xFract="0.49963269"
                           y3="4.59706"
                           yFract="0.52007451"
                           z3="6.72923"
                           zFract="0.81324652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74848"
                           xFract="0.31094099"
                           y3="5.9596"
                           yFract="0.67422136"
                           z3="8.19032"
                           zFract="0.98982338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56177"
                           xFract="0.51608208"
                           y3="7.19116"
                           yFract="0.81355018"
                           z3="1.34994"
                           zFract="0.16314407"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71793"
                           xFract="0.30748481"
                           y3="6.11993"
                           yFract="0.69235981"
                           z3="2.54682"
                           zFract="0.30779041"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35082"
                           xFract="0.49221689"
                           y3="7.28091"
                           yFract="0.82370377"
                           z3="4.08453"
                           zFract="0.49362703"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.39324"
                           xFract="0.27075198"
                           y3="6.21205"
                           yFract="0.70278153"
                           z3="5.48732"
                           zFract="0.66315817"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.35975"
                           xFract="0.49322716"
                           y3="7.16895"
                           yFract="0.81103752"
                           z3="6.95164"
                           zFract="0.8401254"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83649"
                           xFract="0.66029368"
                           y3="8.7963"
                           yFract="0.99514285"
                           z3="8.04028"
                           zFract="0.97169062"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06666"
                           xFract="0.79946525"
                           y3="1.53787"
                           yFract="0.17398228"
                           z3="1.36784"
                           zFract="0.16530734"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13846"
                           xFract="0.69445614"
                           y3="8.66444"
                           yFract="0.98022526"
                           z3="2.81766"
                           zFract="0.3405222"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34522"
                           xFract="0.83097929"
                           y3="1.58679"
                           yFract="0.1795167"
                           z3="4.24636"
                           zFract="0.51318464"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90803"
                           xFract="0.66838714"
                           y3="8.63589"
                           yFract="0.97699535"
                           z3="5.52656"
                           zFract="0.66790044"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94828"
                           xFract="0.78607268"
                           y3="1.6006"
                           yFract="0.18107905"
                           z3="6.77546"
                           zFract="0.81883354"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52683"
                           xFract="0.62526123"
                           y3="3.17083"
                           yFract="0.35872228"
                           z3="0.12081"
                           zFract="0.01460023"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59692"
                           xFract="0.85945461"
                           y3="4.34439"
                           yFract="0.49148945"
                           z3="1.31756"
                           zFract="0.15923086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.87654"
                           xFract="0.66482461"
                           y3="3.12259"
                           yFract="0.35326479"
                           z3="2.92929"
                           zFract="0.354013"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.77762"
                           xFract="0.87989756"
                           y3="4.28877"
                           yFract="0.48519705"
                           z3="4.22141"
                           zFract="0.51016936"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91743"
                           xFract="0.66945058"
                           y3="3.18617"
                           yFract="0.36045773"
                           z3="5.38796"
                           zFract="0.65115024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45157"
                           xFract="0.84301088"
                           y3="4.40846"
                           yFract="0.49873781"
                           z3="6.95398"
                           zFract="0.84040819"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91564"
                           xFract="0.66924807"
                           y3="5.6781"
                           yFract="0.6423747"
                           z3="0.03867"
                           zFract="0.00467338"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43573"
                           xFract="0.84121887"
                           y3="7.47748"
                           yFract="0.84594213"
                           z3="1.35288"
                           zFract="0.16349938"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06427"
                           xFract="0.68606288"
                           y3="5.82855"
                           yFract="0.65939541"
                           z3="2.64428"
                           zFract="0.31956873"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42198"
                           xFract="0.8396633"
                           y3="7.38459"
                           yFract="0.8354333"
                           z3="4.05416"
                           zFract="0.48995673"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05707"
                           xFract="0.68524833"
                           y3="5.78592"
                           yFract="0.65457259"
                           z3="5.30677"
                           zFract="0.64133819"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43642"
                           xFract="0.84129693"
                           y3="7.22848"
                           yFract="0.81777226"
                           z3="6.87139"
                           zFract="0.83042696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s6;;s3;s8;s4s6s7;s7s11;s12;;s8s10s14;s15;s10s12s16;s13;s14;;s14s16;;s16s18;s6;s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s27s28;s28s29;s12s13s18s30;s19s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9s22;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s27s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39;s26s32s34s44s49s50;s39s41s51;s28s30s34s46s47s48s51s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.774">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67645"
                           xFract="0.98158398"
                           y3="0.32775"
                           yFract="0.03707901"
                           z3="8.27418"
                           zFract="0.9999581"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58234"
                           xFract="0.17901326"
                           y3="1.20206"
                           yFract="0.13599143"
                           z3="1.49284"
                           zFract="0.18041394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78476"
                           xFract="0.9938373"
                           y3="0.19708"
                           yFract="0.02229605"
                           z3="2.73921"
                           zFract="0.33104129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44749"
                           xFract="0.16375741"
                           y3="1.47922"
                           yFract="0.16734709"
                           z3="4.13931"
                           zFract="0.50024734"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59038"
                           xFract="0.97184671"
                           y3="0.01826"
                           yFract="0.00206579"
                           z3="5.60683"
                           zFract="0.6776013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75782"
                           xFract="0.19886566"
                           y3="1.4124"
                           yFract="0.15978761"
                           z3="7.12981"
                           zFract="0.86165775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15322"
                           xFract="0.01733408"
                           y3="2.72367"
                           yFract="0.30813418"
                           z3="8.2391"
                           zFract="0.99571859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37596"
                           xFract="0.15566508"
                           y3="4.25471"
                           yFract="0.48134377"
                           z3="1.55507"
                           zFract="0.18793462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83734"
                           xFract="0.99978578"
                           y3="2.5851"
                           yFract="0.29245749"
                           z3="2.59531"
                           zFract="0.31365057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47864"
                           xFract="0.16728147"
                           y3="4.49285"
                           yFract="0.50828502"
                           z3="4.01967"
                           zFract="0.48578851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21906"
                           xFract="0.02478269"
                           y3="2.7480"
                           yFract="0.31088668"
                           z3="5.65624"
                           zFract="0.68357263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58998"
                           xFract="0.17987759"
                           y3="4.21013"
                           yFract="0.47630035"
                           z3="6.91237"
                           zFract="0.8353795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36579"
                           xFract="0.04138255"
                           y3="5.74064"
                           yFract="0.64944998"
                           z3="8.25366"
                           zFract="0.9974782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19362"
                           xFract="0.1350366"
                           y3="7.55184"
                           yFract="0.85435462"
                           z3="1.27903"
                           zFract="0.1545744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04606"
                           xFract="0.00521086"
                           y3="6.03528"
                           yFract="0.68278318"
                           z3="2.62695"
                           zFract="0.31747435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2733"
                           xFract="0.14405095"
                           y3="7.78913"
                           yFract="0.88119971"
                           z3="4.24824"
                           zFract="0.51341184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11903"
                           xFract="0.0134661"
                           y3="5.78505"
                           yFract="0.65447417"
                           z3="5.4453"
                           zFract="0.65807994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.32178"
                           xFract="0.14953559"
                           y3="7.67878"
                           yFract="0.8687156"
                           z3="6.97355"
                           zFract="0.84277328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09231"
                           xFract="0.34983916"
                           y3="8.64708"
                           yFract="0.97826129"
                           z3="8.26818"
                           zFract="0.99923299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58939"
                           xFract="0.51920678"
                           y3="1.26093"
                           yFract="0.14265151"
                           z3="1.35904"
                           zFract="0.16424384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07001"
                           xFract="0.34731631"
                           y3="8.61164"
                           yFract="0.9742519"
                           z3="2.82399"
                           zFract="0.34128719"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69089"
                           xFract="0.53068968"
                           y3="1.30679"
                           yFract="0.14783974"
                           z3="4.29614"
                           zFract="0.51920069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02723"
                           xFract="0.34247653"
                           y3="8.79634"
                           yFract="0.99514737"
                           z3="5.59368"
                           zFract="0.67601208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32994"
                           xFract="0.48985469"
                           y3="1.59202"
                           yFract="0.18010838"
                           z3="6.96611"
                           zFract="0.84187414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03978"
                           xFract="0.34389633"
                           y3="3.11648"
                           yFract="0.35257356"
                           z3="0.18637"
                           zFract="0.02252334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25848"
                           xFract="0.48177028"
                           y3="4.54223"
                           yFract="0.51387148"
                           z3="1.59707"
                           zFract="0.19301044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23881"
                           xFract="0.36641299"
                           y3="2.82628"
                           yFract="0.31974266"
                           z3="2.74724"
                           zFract="0.33201174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94898"
                           xFract="0.44675593"
                           y3="4.71483"
                           yFract="0.53339806"
                           z3="4.09912"
                           zFract="0.49539027"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86593"
                           xFract="0.32422834"
                           y3="2.97731"
                           yFract="0.33682898"
                           z3="5.37403"
                           zFract="0.64946676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42037"
                           xFract="0.50008522"
                           y3="4.6095"
                           yFract="0.52148187"
                           z3="6.74008"
                           zFract="0.81455777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75932"
                           xFract="0.31216734"
                           y3="5.97226"
                           yFract="0.67565361"
                           z3="8.19137"
                           zFract="0.98995028"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56215"
                           xFract="0.51612507"
                           y3="7.18764"
                           yFract="0.81315195"
                           z3="1.37322"
                           zFract="0.16595753"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71151"
                           xFract="0.3067585"
                           y3="6.10867"
                           yFract="0.69108594"
                           z3="2.55306"
                           zFract="0.30854454"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34932"
                           xFract="0.49204719"
                           y3="7.27284"
                           yFract="0.8227908"
                           z3="4.10224"
                           zFract="0.49576733"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.39985"
                           xFract="0.27149979"
                           y3="6.21135"
                           yFract="0.70270233"
                           z3="5.4876"
                           zFract="0.66319201"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37817"
                           xFract="0.49531105"
                           y3="7.16717"
                           yFract="0.81083614"
                           z3="6.95424"
                           zFract="0.84043961"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82591"
                           xFract="0.65909674"
                           y3="8.81002"
                           yFract="0.99669502"
                           z3="8.02695"
                           zFract="0.97007966"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06584"
                           xFract="0.79937248"
                           y3="1.52735"
                           yFract="0.17279213"
                           z3="1.35833"
                           zFract="0.16415803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14581"
                           xFract="0.69528766"
                           y3="8.65865"
                           yFract="0.97957023"
                           z3="2.8290"
                           zFract="0.34189267"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34179"
                           xFract="0.83059125"
                           y3="1.59608"
                           yFract="0.18056769"
                           z3="4.24774"
                           zFract="0.51335142"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91553"
                           xFract="0.66923563"
                           y3="8.62421"
                           yFract="0.97567397"
                           z3="5.51086"
                           zFract="0.66600305"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95158"
                           xFract="0.78644602"
                           y3="1.5967"
                           yFract="0.18063783"
                           z3="6.76872"
                           zFract="0.818019"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51845"
                           xFract="0.62431318"
                           y3="3.16597"
                           yFract="0.35817246"
                           z3="0.11974"
                           zFract="0.01447092"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60874"
                           xFract="0.86079183"
                           y3="4.34851"
                           yFract="0.49195555"
                           z3="1.31564"
                           zFract="0.15899882"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86935"
                           xFract="0.6640112"
                           y3="3.10874"
                           yFract="0.35169792"
                           z3="2.92222"
                           zFract="0.35315857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.76527"
                           xFract="0.87850038"
                           y3="4.29198"
                           yFract="0.4855602"
                           z3="4.20884"
                           zFract="0.50865024"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91356"
                           xFract="0.66901276"
                           y3="3.1911"
                           yFract="0.36101547"
                           z3="5.38223"
                           zFract="0.65045775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44456"
                           xFract="0.84221782"
                           y3="4.41691"
                           yFract="0.49969378"
                           z3="6.95023"
                           zFract="0.83995499"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92311"
                           xFract="0.67009317"
                           y3="5.67252"
                           yFract="0.64174343"
                           z3="0.02854"
                           zFract="0.00344914"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42121"
                           xFract="0.83957619"
                           y3="7.49429"
                           yFract="0.84784388"
                           z3="1.35113"
                           zFract="0.16328789"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06066"
                           xFract="0.68565447"
                           y3="5.84917"
                           yFract="0.66172819"
                           z3="2.66443"
                           zFract="0.32200392"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41688"
                           xFract="0.83908633"
                           y3="7.39516"
                           yFract="0.8366291"
                           z3="4.06377"
                           zFract="0.49111812"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06015"
                           xFract="0.68559678"
                           y3="5.78702"
                           yFract="0.65469704"
                           z3="5.30458"
                           zFract="0.64107353"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44579"
                           xFract="0.84235698"
                           y3="7.23049"
                           yFract="0.81799966"
                           z3="6.8716"
                           zFract="0.83045233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1;;s6;;s3;s8;s4s6s7;s7s11;s12;;s8s10s14;s15;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s24s27s28;s28s29;s12s13s18s30;s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s19s23s30s31s35;s36;s3s9s20;s32s34;s3s5s9s22;s34s36s37;s1s5s24s40;s20s25s26s38;s9s43;s22s26s27s38s40s44;s9s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39;s26s32s34s44s49s50;s39s41s51;s28s30s34s46s47s48s51s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.775">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66981"
                           xFract="0.98083278"
                           y3="0.32606"
                           yFract="0.03688781"
                           z3="8.27407"
                           zFract="0.99994481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57987"
                           xFract="0.17873382"
                           y3="1.18047"
                           yFract="0.13354891"
                           z3="1.48948"
                           zFract="0.18000788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78442"
                           xFract="0.99379884"
                           y3="0.18532"
                           yFract="0.02096562"
                           z3="2.74775"
                           zFract="0.33207337"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45586"
                           xFract="0.16470433"
                           y3="1.48162"
                           yFract="0.16761861"
                           z3="4.13228"
                           zFract="0.49939775"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59447"
                           xFract="0.97230942"
                           y3="0.00865"
                           yFract="0.00097859"
                           z3="5.59606"
                           zFract="0.67629971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74508"
                           xFract="0.19742436"
                           y3="1.42349"
                           yFract="0.16104224"
                           z3="7.13597"
                           zFract="0.8624022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14897"
                           xFract="0.01685327"
                           y3="2.73815"
                           yFract="0.30977233"
                           z3="8.24761"
                           zFract="0.99674704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37419"
                           xFract="0.15546484"
                           y3="4.24088"
                           yFract="0.47977916"
                           z3="1.55529"
                           zFract="0.1879612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00265"
                           xFract="0.0002998"
                           y3="2.59334"
                           yFract="0.29338969"
                           z3="2.61702"
                           zFract="0.31627428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47731"
                           xFract="0.16713101"
                           y3="4.49132"
                           yFract="0.50811193"
                           z3="4.0142"
                           zFract="0.48512745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21172"
                           xFract="0.0239523"
                           y3="2.73557"
                           yFract="0.30948045"
                           z3="5.65439"
                           zFract="0.68334906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60555"
                           xFract="0.18163905"
                           y3="4.22231"
                           yFract="0.4776783"
                           z3="6.9224"
                           zFract="0.83659166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36634"
                           xFract="0.04144477"
                           y3="5.73604"
                           yFract="0.64892957"
                           z3="8.24176"
                           zFract="0.99604005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19716"
                           xFract="0.13543708"
                           y3="7.55221"
                           yFract="0.85439648"
                           z3="1.28557"
                           zFract="0.15536478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02947"
                           xFract="0.003334"
                           y3="6.04402"
                           yFract="0.68377196"
                           z3="2.62336"
                           zFract="0.31704049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28395"
                           xFract="0.14525581"
                           y3="7.78256"
                           yFract="0.88045643"
                           z3="4.25719"
                           zFract="0.51449348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11856"
                           xFract="0.01341293"
                           y3="5.7627"
                           yFract="0.65194567"
                           z3="5.43724"
                           zFract="0.65710586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30832"
                           xFract="0.14801283"
                           y3="7.67707"
                           yFract="0.86852214"
                           z3="6.97262"
                           zFract="0.84266089"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09576"
                           xFract="0.35022946"
                           y3="8.63562"
                           yFract="0.9769648"
                           z3="8.2486"
                           zFract="0.99686669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59202"
                           xFract="0.51950432"
                           y3="1.26429"
                           yFract="0.14303163"
                           z3="1.35715"
                           zFract="0.16401542"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08111"
                           xFract="0.34857208"
                           y3="8.61669"
                           yFract="0.97482321"
                           z3="2.81844"
                           zFract="0.34061646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69381"
                           xFract="0.53102003"
                           y3="1.32141"
                           yFract="0.14949373"
                           z3="4.28754"
                           zFract="0.51816136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03012"
                           xFract="0.34280348"
                           y3="8.80364"
                           yFract="0.99597324"
                           z3="5.6172"
                           zFract="0.67885454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32776"
                           xFract="0.48960806"
                           y3="1.59884"
                           yFract="0.18087994"
                           z3="6.97455"
                           zFract="0.84289413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0372"
                           xFract="0.34360445"
                           y3="3.1194"
                           yFract="0.3529039"
                           z3="0.18393"
                           zFract="0.02222846"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25566"
                           xFract="0.48145125"
                           y3="4.53758"
                           yFract="0.51334542"
                           z3="1.59667"
                           zFract="0.19296209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24003"
                           xFract="0.36655101"
                           y3="2.82236"
                           yFract="0.31929918"
                           z3="2.7491"
                           zFract="0.33223653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9423"
                           xFract="0.44600021"
                           y3="4.71811"
                           yFract="0.53376913"
                           z3="4.08455"
                           zFract="0.49362944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86754"
                           xFract="0.32441048"
                           y3="2.97037"
                           yFract="0.33604384"
                           z3="5.36074"
                           zFract="0.64786062"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42317"
                           xFract="0.50040199"
                           y3="4.62189"
                           yFract="0.52288357"
                           z3="6.75068"
                           zFract="0.81583881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77071"
                           xFract="0.31345591"
                           y3="5.98461"
                           yFract="0.67705079"
                           z3="8.19326"
                           zFract="0.99017869"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56255"
                           xFract="0.51617032"
                           y3="7.18485"
                           yFract="0.81283632"
                           z3="1.39642"
                           zFract="0.16876131"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70427"
                           xFract="0.30593942"
                           y3="6.09778"
                           yFract="0.68985393"
                           z3="2.55986"
                           zFract="0.30936634"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34897"
                           xFract="0.49200759"
                           y3="7.26356"
                           yFract="0.82174093"
                           z3="4.12099"
                           zFract="0.49803332"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.40933"
                           xFract="0.27257228"
                           y3="6.20957"
                           yFract="0.70250096"
                           z3="5.4884"
                           zFract="0.66328869"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39776"
                           xFract="0.4975273"
                           y3="7.16493"
                           yFract="0.81058273"
                           z3="6.95552"
                           zFract="0.8405943"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81558"
                           xFract="0.65792809"
                           y3="8.82283"
                           yFract="0.99814424"
                           z3="8.01441"
                           zFract="0.96856416"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0649"
                           xFract="0.79926614"
                           y3="1.51718"
                           yFract="0.17164158"
                           z3="1.34821"
                           zFract="0.162935"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15036"
                           xFract="0.69580241"
                           y3="8.65468"
                           yFract="0.9791211"
                           z3="2.84008"
                           zFract="0.34323172"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33798"
                           xFract="0.83016022"
                           y3="1.60517"
                           yFract="0.18159606"
                           z3="4.24883"
                           zFract="0.51348315"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92307"
                           xFract="0.67008865"
                           y3="8.61184"
                           yFract="0.97427452"
                           z3="5.49553"
                           zFract="0.66415038"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95612"
                           xFract="0.78695964"
                           y3="1.59351"
                           yFract="0.18027694"
                           z3="6.76269"
                           zFract="0.81729025"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51167"
                           xFract="0.62354615"
                           y3="3.16088"
                           yFract="0.35759662"
                           z3="0.11846"
                           zFract="0.01431623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62008"
                           xFract="0.86207475"
                           y3="4.3523"
                           yFract="0.49238432"
                           z3="1.31383"
                           zFract="0.15878008"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86184"
                           xFract="0.66316157"
                           y3="3.09509"
                           yFract="0.35015366"
                           z3="2.91442"
                           zFract="0.35221592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.75194"
                           xFract="0.87699233"
                           y3="4.2946"
                           yFract="0.48585661"
                           z3="4.19471"
                           zFract="0.50694259"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90844"
                           xFract="0.66843352"
                           y3="3.19672"
                           yFract="0.36165127"
                           z3="5.3767"
                           zFract="0.64978943"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43792"
                           xFract="0.84146663"
                           y3="4.42478"
                           yFract="0.50058413"
                           z3="6.9463"
                           zFract="0.83948004"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93101"
                           xFract="0.67098691"
                           y3="5.66773"
                           yFract="0.64120152"
                           z3="0.01863"
                           zFract="0.00225149"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40678"
                           xFract="0.8379437"
                           y3="7.51023"
                           yFract="0.8496472"
                           z3="1.34759"
                           zFract="0.16286007"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05738"
                           xFract="0.6852834"
                           y3="5.86933"
                           yFract="0.66400893"
                           z3="2.68564"
                           zFract="0.32456721"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41351"
                           xFract="0.83870508"
                           y3="7.40405"
                           yFract="0.83763485"
                           z3="4.07473"
                           zFract="0.49244267"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06293"
                           xFract="0.68591128"
                           y3="5.78819"
                           yFract="0.6548294"
                           z3="5.30261"
                           zFract="0.64083545"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45517"
                           xFract="0.84341815"
                           y3="7.23174"
                           yFract="0.81814108"
                           z3="6.87278"
                           zFract="0.83059494"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;;s2s4s8;s8;s4s6s7;s7s11;s12;;s8s10s14;;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s11s12s22s24s27s28;s29;s12s13s18s19s30;s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s19s23s30s31s35;s36;s3s20;s32s34;s3s5s22;s34s36s37s39;s1s5s24s40;s20s25s26s38;;s22s26s27s38s40s44;s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39;s26s32s34s44s49s50;s39s41s51;s28s30s34s46s47s48s51s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.776">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66242"
                           xFract="0.97999674"
                           y3="0.32373"
                           yFract="0.03662422"
                           z3="8.27321"
                           zFract="0.99984088"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57918"
                           xFract="0.17865576"
                           y3="1.16001"
                           yFract="0.13123423"
                           z3="1.48504"
                           zFract="0.17947129"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78241"
                           xFract="0.99357144"
                           y3="0.17282"
                           yFract="0.01955147"
                           z3="2.75664"
                           zFract="0.33314776"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4655"
                           xFract="0.16579492"
                           y3="1.48304"
                           yFract="0.16777925"
                           z3="4.12501"
                           zFract="0.49851915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59852"
                           xFract="0.9727676"
                           y3="0.00089"
                           yFract="0.00010069"
                           z3="5.58575"
                           zFract="0.67505372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73231"
                           xFract="0.19597966"
                           y3="1.43477"
                           yFract="0.16231837"
                           z3="7.14119"
                           zFract="0.86303305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14366"
                           xFract="0.01625254"
                           y3="2.75344"
                           yFract="0.31150212"
                           z3="8.2566"
                           zFract="0.99783351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37314"
                           xFract="0.15534605"
                           y3="4.2270"
                           yFract="0.47820889"
                           z3="1.55526"
                           zFract="0.18795758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00685"
                           xFract="0.00077495"
                           y3="2.60314"
                           yFract="0.29449839"
                           z3="2.63918"
                           zFract="0.31895238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4758"
                           xFract="0.16696018"
                           y3="4.48844"
                           yFract="0.50778611"
                           z3="4.00823"
                           zFract="0.48440596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.20347"
                           xFract="0.02301896"
                           y3="2.72346"
                           yFract="0.30811043"
                           z3="5.65288"
                           zFract="0.68316657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62124"
                           xFract="0.18341409"
                           y3="4.23513"
                           yFract="0.47912865"
                           z3="6.93199"
                           zFract="0.83775064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36495"
                           xFract="0.04128752"
                           y3="5.7319"
                           yFract="0.6484612"
                           z3="8.22947"
                           zFract="0.99455477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20183"
                           xFract="0.13596541"
                           y3="7.55319"
                           yFract="0.85450735"
                           z3="1.29177"
                           zFract="0.15611407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01256"
                           xFract="0.00142094"
                           y3="6.05218"
                           yFract="0.68469512"
                           z3="2.6208"
                           zFract="0.31673111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29476"
                           xFract="0.14647876"
                           y3="7.77493"
                           yFract="0.87959324"
                           z3="4.26499"
                           zFract="0.51543613"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11732"
                           xFract="0.01327264"
                           y3="5.7417"
                           yFract="0.6495699"
                           z3="5.43051"
                           zFract="0.65629252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29412"
                           xFract="0.14640636"
                           y3="7.67492"
                           yFract="0.86827891"
                           z3="6.97191"
                           zFract="0.84257508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09953"
                           xFract="0.35065597"
                           y3="8.62437"
                           yFract="0.97569207"
                           z3="8.22998"
                           zFract="0.99461641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59398"
                           xFract="0.51972606"
                           y3="1.26776"
                           yFract="0.1434242"
                           z3="1.3560"
                           zFract="0.16387644"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09187"
                           xFract="0.34978938"
                           y3="8.62325"
                           yFract="0.97556536"
                           z3="2.81213"
                           zFract="0.33985388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69566"
                           xFract="0.53122932"
                           y3="1.33678"
                           yFract="0.15123257"
                           z3="4.27806"
                           zFract="0.51701568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03348"
                           xFract="0.3431836"
                           y3="8.8113"
                           yFract="0.99683983"
                           z3="5.6405"
                           zFract="0.68167041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32569"
                           xFract="0.48937388"
                           y3="1.60587"
                           yFract="0.18167525"
                           z3="6.98213"
                           zFract="0.8438102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03442"
                           xFract="0.34328995"
                           y3="3.12124"
                           yFract="0.35311207"
                           z3="0.18127"
                           zFract="0.02190699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25354"
                           xFract="0.48121141"
                           y3="4.53441"
                           yFract="0.51298679"
                           z3="1.59586"
                           zFract="0.1928642"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24007"
                           xFract="0.36655554"
                           y3="2.81707"
                           yFract="0.31870071"
                           z3="2.75166"
                           zFract="0.33254591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93724"
                           xFract="0.44542776"
                           y3="4.72166"
                           yFract="0.53417075"
                           z3="4.07056"
                           zFract="0.49193871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87026"
                           xFract="0.3247182"
                           y3="2.96262"
                           yFract="0.33516707"
                           z3="5.3477"
                           zFract="0.6462847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42471"
                           xFract="0.50057621"
                           y3="4.63408"
                           yFract="0.52426265"
                           z3="6.76089"
                           zFract="0.81707272"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78253"
                           xFract="0.31479313"
                           y3="5.99664"
                           yFract="0.67841176"
                           z3="8.19605"
                           zFract="0.99051587"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56295"
                           xFract="0.51621557"
                           y3="7.1828"
                           yFract="0.8126044"
                           z3="1.41931"
                           zFract="0.17152764"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69617"
                           xFract="0.30502305"
                           y3="6.08742"
                           yFract="0.68868189"
                           z3="2.56715"
                           zFract="0.31024735"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34959"
                           xFract="0.49207773"
                           y3="7.25321"
                           yFract="0.82057002"
                           z3="4.14065"
                           zFract="0.50040929"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.42159"
                           xFract="0.27395927"
                           y3="6.2067"
                           yFract="0.70217627"
                           z3="5.48983"
                           zFract="0.66346151"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41849"
                           xFract="0.49987253"
                           y3="7.16218"
                           yFract="0.81027161"
                           z3="6.95542"
                           zFract="0.84058222"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80559"
                           xFract="0.6567979"
                           y3="8.83462"
                           yFract="0.99947807"
                           z3="8.00273"
                           zFract="0.9671526"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06393"
                           xFract="0.7991564"
                           y3="1.50748"
                           yFract="0.1705442"
                           z3="1.33762"
                           zFract="0.16165517"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1519"
                           xFract="0.69597664"
                           y3="8.65274"
                           yFract="0.97890162"
                           z3="2.85083"
                           zFract="0.34453089"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3338"
                           xFract="0.82968733"
                           y3="1.61392"
                           yFract="0.18258597"
                           z3="4.24959"
                           zFract="0.513575"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93048"
                           xFract="0.67092695"
                           y3="8.59902"
                           yFract="0.97282417"
                           z3="5.48072"
                           zFract="0.66236054"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.96187"
                           xFract="0.78761015"
                           y3="1.59109"
                           yFract="0.18000316"
                           z3="6.75733"
                           zFract="0.81664248"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50661"
                           xFract="0.6229737"
                           y3="3.15566"
                           yFract="0.35700607"
                           z3="0.11699"
                           zFract="0.01413857"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63078"
                           xFract="0.86328526"
                           y3="4.35579"
                           yFract="0.49277915"
                           z3="1.3122"
                           zFract="0.15858309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.85408"
                           xFract="0.66228367"
                           y3="3.08173"
                           yFract="0.34864222"
                           z3="2.90583"
                           zFract="0.35117779"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.73765"
                           xFract="0.87537568"
                           y3="4.29658"
                           yFract="0.48608061"
                           z3="4.17901"
                           zFract="0.5050452"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90206"
                           xFract="0.66771174"
                           y3="3.20302"
                           yFract="0.362364"
                           z3="5.37146"
                           zFract="0.64915616"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43171"
                           xFract="0.84076408"
                           y3="4.43197"
                           yFract="0.50139755"
                           z3="6.94214"
                           zFract="0.83897729"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93927"
                           xFract="0.67192138"
                           y3="5.66387"
                           yFract="0.64076484"
                           z3="0.0092"
                           zFract="0.00111185"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39249"
                           xFract="0.83632704"
                           y3="7.5252"
                           yFract="0.85134079"
                           z3="1.34219"
                           zFract="0.16220747"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05447"
                           xFract="0.68495419"
                           y3="5.88881"
                           yFract="0.66621274"
                           z3="2.70776"
                           zFract="0.32724047"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41209"
                           xFract="0.83854443"
                           y3="7.4110"
                           yFract="0.83842111"
                           z3="4.08701"
                           zFract="0.49392674"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06539"
                           xFract="0.68618959"
                           y3="5.78942"
                           yFract="0.65496856"
                           z3="5.30091"
                           zFract="0.64063"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46451"
                           xFract="0.84447481"
                           y3="7.23218"
                           yFract="0.81819085"
                           z3="6.87492"
                           zFract="0.83085357"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;;s2s4s8;s8;s4s6s7;s7s11;s12;;s8s10s14;;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s29;s12s13s18s19s30;s21s26;s8s10s14s15s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s34;s19s23s30s31s35;s36;s3s20;s32s34;s3s5s22;s34s36s37s39;s1s5s24s40;s20s25s26s38;;s22s26s27s38s40;s45;s22s30s40s42s45s46;s47;s26s32s43s44;s39;s26s32s34s44s50;s39s41s51;s28s30s34s46s47s48s51s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.777">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65437"
                           xFract="0.97908603"
                           y3="0.32081"
                           yFract="0.03629387"
                           z3="8.27157"
                           zFract="0.99964268"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58015"
                           xFract="0.1787655"
                           y3="1.14087"
                           yFract="0.12906888"
                           z3="1.47957"
                           zFract="0.17881023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77879"
                           xFract="0.99316191"
                           y3="0.15974"
                           yFract="0.0180717"
                           z3="2.76587"
                           zFract="0.33426323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47638"
                           xFract="0.16702579"
                           y3="1.48337"
                           yFract="0.16781659"
                           z3="4.11754"
                           zFract="0.49761638"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60253"
                           xFract="0.97322126"
                           y3="8.83441"
                           yFract="0.99945431"
                           z3="5.57594"
                           zFract="0.67386815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71957"
                           xFract="0.19453836"
                           y3="1.44614"
                           yFract="0.16360468"
                           z3="7.14549"
                           zFract="0.86355272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1373"
                           xFract="0.01553302"
                           y3="2.76937"
                           yFract="0.31330432"
                           z3="8.26597"
                           zFract="0.9989659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.3728"
                           xFract="0.15530758"
                           y3="4.21327"
                           yFract="0.47665558"
                           z3="1.55497"
                           zFract="0.18792253"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01064"
                           xFract="0.00120372"
                           y3="2.61426"
                           yFract="0.29575641"
                           z3="2.66159"
                           zFract="0.32166069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47408"
                           xFract="0.16676559"
                           y3="4.48418"
                           yFract="0.50730417"
                           z3="4.0018"
                           zFract="0.48362887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19443"
                           xFract="0.02199625"
                           y3="2.71185"
                           yFract="0.30679696"
                           z3="5.65175"
                           zFract="0.68303001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63696"
                           xFract="0.18519253"
                           y3="4.24836"
                           yFract="0.48062538"
                           z3="6.94087"
                           zFract="0.83882381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36169"
                           xFract="0.04091871"
                           y3="5.72832"
                           yFract="0.64805619"
                           z3="8.21696"
                           zFract="0.9930429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20756"
                           xFract="0.13661366"
                           y3="7.55464"
                           yFract="0.85467139"
                           z3="1.29754"
                           zFract="0.15681139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83466"
                           xFract="0.99948259"
                           y3="6.05972"
                           yFract="0.68554813"
                           z3="2.61926"
                           zFract="0.31654499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30579"
                           xFract="0.14772661"
                           y3="7.76632"
                           yFract="0.87861917"
                           z3="4.27152"
                           zFract="0.5162253"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11541"
                           xFract="0.01305656"
                           y3="5.72218"
                           yFract="0.64736156"
                           z3="5.42519"
                           zFract="0.65564959"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27928"
                           xFract="0.14472748"
                           y3="7.67227"
                           yFract="0.86797911"
                           z3="6.97141"
                           zFract="0.84251466"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10358"
                           xFract="0.35111415"
                           y3="8.6134"
                           yFract="0.97445101"
                           z3="8.21247"
                           zFract="0.99250027"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59521"
                           xFract="0.51986521"
                           y3="1.27127"
                           yFract="0.14382129"
                           z3="1.35557"
                           zFract="0.16382448"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10231"
                           xFract="0.35097048"
                           y3="8.63114"
                           yFract="0.97645797"
                           z3="2.80525"
                           zFract="0.33902241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69644"
                           xFract="0.53131756"
                           y3="1.35268"
                           yFract="0.15303137"
                           z3="4.26788"
                           zFract="0.51578539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0373"
                           xFract="0.34361577"
                           y3="8.81928"
                           yFract="0.99774262"
                           z3="5.6634"
                           zFract="0.68443794"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32368"
                           xFract="0.48914649"
                           y3="1.61311"
                           yFract="0.18249433"
                           z3="6.98875"
                           zFract="0.84461024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03146"
                           xFract="0.34295508"
                           y3="3.12196"
                           yFract="0.35319352"
                           z3="0.17845"
                           zFract="0.02156619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25219"
                           xFract="0.48105868"
                           y3="4.53281"
                           yFract="0.51280578"
                           z3="1.59461"
                           zFract="0.19271314"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23889"
                           xFract="0.36642204"
                           y3="2.8104"
                           yFract="0.31794612"
                           z3="2.75483"
                           zFract="0.33292901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93392"
                           xFract="0.44505216"
                           y3="4.72541"
                           yFract="0.534595"
                           z3="4.0573"
                           zFract="0.4903362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87406"
                           xFract="0.3251481"
                           y3="2.95422"
                           yFract="0.33421676"
                           z3="5.33506"
                           zFract="0.64475712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42493"
                           xFract="0.5006011"
                           y3="4.64597"
                           yFract="0.52560779"
                           z3="6.77057"
                           zFract="0.81824257"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79469"
                           xFract="0.31616882"
                           y3="6.00836"
                           yFract="0.67973767"
                           z3="8.19976"
                           zFract="0.99096423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56336"
                           xFract="0.51626196"
                           y3="7.1815"
                           yFract="0.81245732"
                           z3="1.4417"
                           zFract="0.17423353"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68722"
                           xFract="0.30401052"
                           y3="6.07774"
                           yFract="0.68758677"
                           z3="2.57482"
                           zFract="0.31117429"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35097"
                           xFract="0.49223386"
                           y3="7.24198"
                           yFract="0.81929955"
                           z3="4.16106"
                           zFract="0.50287589"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.43647"
                           xFract="0.27564268"
                           y3="6.20271"
                           yFract="0.70172487"
                           z3="5.49197"
                           zFract="0.66372014"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44033"
                           xFract="0.50234333"
                           y3="7.15891"
                           yFract="0.80990167"
                           z3="6.95388"
                           zFract="0.84039611"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79598"
                           xFract="0.6557107"
                           y3="0.00604"
                           yFract="0.00068332"
                           z3="7.99195"
                           zFract="0.96584981"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06301"
                           xFract="0.79905232"
                           y3="1.49832"
                           yFract="0.16950791"
                           z3="1.32672"
                           zFract="0.16033787"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1503"
                           xFract="0.69579563"
                           y3="8.65296"
                           yFract="0.97892651"
                           z3="2.8612"
                           zFract="0.34578413"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32926"
                           xFract="0.82917371"
                           y3="1.62223"
                           yFract="0.18352609"
                           z3="4.25004"
                           zFract="0.51362938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93763"
                           xFract="0.67173585"
                           y3="8.58604"
                           yFract="0.97135572"
                           z3="5.46657"
                           zFract="0.66065048"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.96876"
                           xFract="0.78838963"
                           y3="1.58946"
                           yFract="0.17981876"
                           z3="6.75259"
                           zFract="0.81606964"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50337"
                           xFract="0.62260715"
                           y3="3.1504"
                           yFract="0.35641099"
                           z3="0.11535"
                           zFract="0.01394037"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64067"
                           xFract="0.86440414"
                           y3="4.35897"
                           yFract="0.49313891"
                           z3="1.31081"
                           zFract="0.1584151"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84613"
                           xFract="0.66138427"
                           y3="3.06876"
                           yFract="0.3471749"
                           z3="2.8964"
                           zFract="0.35003815"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.72244"
                           xFract="0.87365494"
                           y3="4.29788"
                           yFract="0.48622768"
                           z3="4.16179"
                           zFract="0.50296412"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89442"
                           xFract="0.66684741"
                           y3="3.2100"
                           yFract="0.36315366"
                           z3="5.3666"
                           zFract="0.64856882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4260"
                           xFract="0.84011809"
                           y3="4.43834"
                           yFract="0.5021182"
                           z3="6.93772"
                           zFract="0.83844312"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94784"
                           xFract="0.67289092"
                           y3="5.66104"
                           yFract="0.64044467"
                           z3="0.00051"
                           zFract="0.00006163"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3784"
                           xFract="0.83473301"
                           y3="7.5391"
                           yFract="0.85291332"
                           z3="1.33489"
                           zFract="0.16132524"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05196"
                           xFract="0.68467023"
                           y3="5.90743"
                           yFract="0.66831926"
                           z3="2.73062"
                           zFract="0.33000317"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4128"
                           xFract="0.83862475"
                           y3="7.41577"
                           yFract="0.83896075"
                           z3="4.10053"
                           zFract="0.49556067"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06752"
                           xFract="0.68643056"
                           y3="5.79067"
                           yFract="0.65510997"
                           z3="5.29954"
                           zFract="0.64046443"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47377"
                           xFract="0.84552241"
                           y3="7.23181"
                           yFract="0.81814899"
                           z3="6.8780"
                           zFract="0.83122579"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;;s2s4s8;s8;s4s6s7;s7s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s21s26s28s32;s21s23s28s33;s10s12s16s17s18s28s34;s19s23s30s31s35;s24;s3s20;s32s34;s3s22;s5s34s36s39;s1s24s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s45;s22s30s40s42s45s46;s47;s26s32s43s44;s15s39;s26s32s34s44s50;s5s15s39s41s51;s28s30s34s46s47s48s51s52;s5s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.778">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64575"
                           xFract="0.97811083"
                           y3="0.31735"
                           yFract="0.03590243"
                           z3="8.26911"
                           zFract="0.99934538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58264"
                           xFract="0.1790472"
                           y3="1.12324"
                           yFract="0.12707437"
                           z3="1.47316"
                           zFract="0.17803556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77363"
                           xFract="0.99257815"
                           y3="0.14627"
                           yFract="0.01654781"
                           z3="2.7754"
                           zFract="0.33541496"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48843"
                           xFract="0.16838904"
                           y3="1.48248"
                           yFract="0.1677159"
                           z3="4.10991"
                           zFract="0.49669427"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60647"
                           xFract="0.973667"
                           y3="8.8309"
                           yFract="0.99905721"
                           z3="5.56669"
                           zFract="0.67275026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70695"
                           xFract="0.19311064"
                           y3="1.45751"
                           yFract="0.16489099"
                           z3="7.14889"
                           zFract="0.86396362"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12994"
                           xFract="0.01470037"
                           y3="2.78579"
                           yFract="0.31516194"
                           z3="0.00109"
                           zFract="0.00013173"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37319"
                           xFract="0.15535171"
                           y3="4.19991"
                           yFract="0.47514414"
                           z3="1.55441"
                           zFract="0.18785485"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01402"
                           xFract="0.00158611"
                           y3="2.62645"
                           yFract="0.29713549"
                           z3="2.68404"
                           zFract="0.32437384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47215"
                           xFract="0.16654725"
                           y3="4.4785"
                           yFract="0.50666158"
                           z3="3.99497"
                           zFract="0.48280345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.18475"
                           xFract="0.02090113"
                           y3="2.70094"
                           yFract="0.30556269"
                           z3="5.6510"
                           zFract="0.68293937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65265"
                           xFract="0.18696757"
                           y3="4.26179"
                           yFract="0.48214475"
                           z3="6.94883"
                           zFract="0.8397858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35666"
                           xFract="0.04034965"
                           y3="5.72534"
                           yFract="0.64771906"
                           z3="8.2044"
                           zFract="0.99152499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21431"
                           xFract="0.1373773"
                           y3="7.55644"
                           yFract="0.85487503"
                           z3="1.30279"
                           zFract="0.15744586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81741"
                           xFract="0.99753106"
                           y3="6.06665"
                           yFract="0.68633213"
                           z3="2.61871"
                           zFract="0.31647853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3171"
                           xFract="0.14900613"
                           y3="7.75679"
                           yFract="0.87754102"
                           z3="4.27673"
                           zFract="0.51685494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11294"
                           xFract="0.01277713"
                           y3="5.70424"
                           yFract="0.64533197"
                           z3="5.42133"
                           zFract="0.6551831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26394"
                           xFract="0.14299204"
                           y3="7.66909"
                           yFract="0.86761935"
                           z3="6.97108"
                           zFract="0.84247477"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10789"
                           xFract="0.35160175"
                           y3="8.6028"
                           yFract="0.97325181"
                           z3="8.19619"
                           zFract="0.99053279"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59567"
                           xFract="0.51991725"
                           y3="1.27476"
                           yFract="0.14421612"
                           z3="1.35588"
                           zFract="0.16386194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11248"
                           xFract="0.35212103"
                           y3="8.64019"
                           yFract="0.97748181"
                           z3="2.7980"
                           zFract="0.33814623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69615"
                           xFract="0.53128475"
                           y3="1.36887"
                           yFract="0.15486298"
                           z3="4.25718"
                           zFract="0.51449227"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04156"
                           xFract="0.34409771"
                           y3="8.82751"
                           yFract="0.9986737"
                           z3="5.68572"
                           zFract="0.68713538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32168"
                           xFract="0.48892022"
                           y3="1.62059"
                           yFract="0.18334056"
                           z3="6.99429"
                           zFract="0.84527977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0284"
                           xFract="0.34260889"
                           y3="3.12151"
                           yFract="0.35314261"
                           z3="0.17557"
                           zFract="0.02121813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25166"
                           xFract="0.48099872"
                           y3="4.5328"
                           yFract="0.51280465"
                           z3="1.59292"
                           zFract="0.1925089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23649"
                           xFract="0.36615053"
                           y3="2.8024"
                           yFract="0.31704106"
                           z3="2.75854"
                           zFract="0.33337738"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93238"
                           xFract="0.44487794"
                           y3="4.72924"
                           yFract="0.53502829"
                           z3="4.04491"
                           zFract="0.48883884"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87891"
                           xFract="0.32569679"
                           y3="2.9453"
                           yFract="0.33320762"
                           z3="5.32299"
                           zFract="0.64329843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42379"
                           xFract="0.50047213"
                           y3="4.65742"
                           yFract="0.52690315"
                           z3="6.77964"
                           zFract="0.81933871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80707"
                           xFract="0.31756939"
                           y3="6.01977"
                           yFract="0.68102851"
                           z3="8.20443"
                           zFract="0.99152862"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56375"
                           xFract="0.51630608"
                           y3="7.18094"
                           yFract="0.81239397"
                           z3="1.46339"
                           zFract="0.17685483"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67741"
                           xFract="0.3029007"
                           y3="6.06888"
                           yFract="0.68658442"
                           z3="2.58276"
                           zFract="0.31213387"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35291"
                           xFract="0.49245333"
                           y3="7.23005"
                           yFract="0.81794988"
                           z3="4.18203"
                           zFract="0.50541018"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.4538"
                           xFract="0.27760326"
                           y3="6.19757"
                           yFract="0.70114337"
                           z3="5.49489"
                           zFract="0.66407303"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46321"
                           xFract="0.50493179"
                           y3="7.15512"
                           yFract="0.8094729"
                           z3="6.95089"
                           zFract="0.84003476"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78684"
                           xFract="0.65467668"
                           y3="0.01549"
                           yFract="0.00175241"
                           z3="7.98211"
                           zFract="0.96466062"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0622"
                           xFract="0.79896068"
                           y3="1.48978"
                           yFract="0.16854176"
                           z3="1.31565"
                           zFract="0.15900003"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14554"
                           xFract="0.69525712"
                           y3="8.65538"
                           yFract="0.97920029"
                           z3="2.87116"
                           zFract="0.34698782"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32435"
                           xFract="0.82861823"
                           y3="1.63001"
                           yFract="0.18440626"
                           z3="4.25016"
                           zFract="0.51364388"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94435"
                           xFract="0.67249609"
                           y3="8.57319"
                           yFract="0.96990197"
                           z3="5.45326"
                           zFract="0.65904193"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.97673"
                           xFract="0.78929129"
                           y3="1.58865"
                           yFract="0.17972712"
                           z3="6.74843"
                           zFract="0.81556689"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50205"
                           xFract="0.62245782"
                           y3="3.14518"
                           yFract="0.35582045"
                           z3="0.11356"
                           zFract="0.01372405"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64961"
                           xFract="0.86541554"
                           y3="4.36189"
                           yFract="0.49346926"
                           z3="1.30972"
                           zFract="0.15828337"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83806"
                           xFract="0.6604713"
                           y3="3.05629"
                           yFract="0.34576414"
                           z3="2.88612"
                           zFract="0.34879578"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70635"
                           xFract="0.87183464"
                           y3="4.29852"
                           yFract="0.48630008"
                           z3="4.14311"
                           zFract="0.50070659"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88555"
                           xFract="0.66584393"
                           y3="3.21765"
                           yFract="0.36401912"
                           z3="5.36218"
                           zFract="0.64803465"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42085"
                           xFract="0.83953546"
                           y3="4.44376"
                           yFract="0.50273137"
                           z3="6.9330"
                           zFract="0.8378727"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.95667"
                           xFract="0.67388988"
                           y3="5.65934"
                           yFract="0.64025235"
                           z3="8.26732"
                           zFract="0.99912905"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.36452"
                           xFract="0.83316274"
                           y3="7.55184"
                           yFract="0.85435462"
                           z3="1.3257"
                           zFract="0.1602146"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0499"
                           xFract="0.68443717"
                           y3="5.92502"
                           yFract="0.67030925"
                           z3="2.75407"
                           zFract="0.33283716"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41577"
                           xFract="0.83896075"
                           y3="7.41823"
                           yFract="0.83923906"
                           z3="4.11513"
                           zFract="0.49732512"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06932"
                           xFract="0.6866342"
                           y3="5.79191"
                           yFract="0.65525025"
                           z3="5.29859"
                           zFract="0.64034962"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48288"
                           xFract="0.84655304"
                           y3="7.23065"
                           yFract="0.81801776"
                           z3="6.88201"
                           zFract="0.83171041"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s2;s7;s2s4s8;s8;s4s6;s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s21s26s28s32;s21s23s28s33;s10s12s16s17s18s28s34;s19s23s30s31s35;s24;s3s20;s32s34;s3s22;s5s34s36s39;s1s24s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s26s32s34s44s50;s5s15s39s41s51;s30s34s36s46s47s48s51s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.779">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63669"
                           xFract="0.97708585"
                           y3="0.31344"
                           yFract="0.03546009"
                           z3="8.26581"
                           zFract="0.99894656"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58647"
                           xFract="0.17948049"
                           y3="1.10727"
                           yFract="0.12526765"
                           z3="1.46585"
                           zFract="0.17715213"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76704"
                           xFract="0.99183261"
                           y3="0.13262"
                           yFract="0.01500356"
                           z3="2.78518"
                           zFract="0.3365969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50155"
                           xFract="0.16987333"
                           y3="1.48026"
                           yFract="0.16746475"
                           z3="4.10215"
                           zFract="0.49575645"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61037"
                           xFract="0.97410822"
                           y3="8.82973"
                           yFract="0.99892485"
                           z3="5.55803"
                           zFract="0.67170368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69451"
                           xFract="0.19170327"
                           y3="1.46878"
                           yFract="0.16616599"
                           z3="7.15143"
                           zFract="0.86427058"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12161"
                           xFract="0.01375798"
                           y3="2.8025"
                           yFract="0.31705238"
                           z3="0.01085"
                           zFract="0.00131125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37431"
                           xFract="0.15547841"
                           y3="4.1871"
                           yFract="0.47369492"
                           z3="1.55358"
                           zFract="0.18775455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01695"
                           xFract="0.00191759"
                           y3="2.63947"
                           yFract="0.29860847"
                           z3="2.70634"
                           zFract="0.32706886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46999"
                           xFract="0.16630288"
                           y3="4.47144"
                           yFract="0.50586287"
                           z3="3.98781"
                           zFract="0.48193814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17454"
                           xFract="0.01974606"
                           y3="2.69086"
                           yFract="0.30442232"
                           z3="5.65064"
                           zFract="0.68289586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66825"
                           xFract="0.18873243"
                           y3="4.27521"
                           yFract="0.48366298"
                           z3="6.95565"
                           zFract="0.84061002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34997"
                           xFract="0.0395928"
                           y3="5.72302"
                           yFract="0.64745659"
                           z3="8.19198"
                           zFract="0.990024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22199"
                           xFract="0.13824615"
                           y3="7.55845"
                           yFract="0.85510242"
                           z3="1.30747"
                           zFract="0.15801146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80016"
                           xFract="0.99557954"
                           y3="6.07296"
                           yFract="0.687046"
                           z3="2.61908"
                           zFract="0.31652324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32873"
                           xFract="0.15032186"
                           y3="7.7464"
                           yFract="0.87636558"
                           z3="4.28057"
                           zFract="0.51731902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11004"
                           xFract="0.01244904"
                           y3="5.68794"
                           yFract="0.64348792"
                           z3="5.41893"
                           zFract="0.65489305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24827"
                           xFract="0.14121926"
                           y3="7.66533"
                           yFract="0.86719397"
                           z3="6.97089"
                           zFract="0.84245181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11242"
                           xFract="0.35211424"
                           y3="8.59264"
                           yFract="0.97210239"
                           z3="8.18122"
                           zFract="0.98872362"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59533"
                           xFract="0.51987879"
                           y3="1.27817"
                           yFract="0.1446019"
                           z3="1.35688"
                           zFract="0.16398279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1224"
                           xFract="0.3532433"
                           y3="8.65024"
                           yFract="0.97861879"
                           z3="2.7906"
                           zFract="0.33725192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69482"
                           xFract="0.53113429"
                           y3="1.38511"
                           yFract="0.15670024"
                           z3="4.24615"
                           zFract="0.51315926"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04621"
                           xFract="0.34462377"
                           y3="8.83592"
                           yFract="0.99962514"
                           z3="5.70726"
                           zFract="0.68973855"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31966"
                           xFract="0.48869169"
                           y3="1.62831"
                           yFract="0.18421394"
                           z3="6.99868"
                           zFract="0.84581031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0253"
                           xFract="0.34225818"
                           y3="3.11987"
                           yFract="0.35295707"
                           z3="0.17268"
                           zFract="0.02086887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25197"
                           xFract="0.48103379"
                           y3="4.53438"
                           yFract="0.51298339"
                           z3="1.59078"
                           zFract="0.19225027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23288"
                           xFract="0.36574212"
                           y3="2.79319"
                           yFract="0.31599912"
                           z3="2.76264"
                           zFract="0.33387287"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9327"
                           xFract="0.44491414"
                           y3="4.73304"
                           yFract="0.53545819"
                           z3="4.0335"
                           zFract="0.48745991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88478"
                           xFract="0.32636088"
                           y3="2.93599"
                           yFract="0.33215437"
                           z3="5.31163"
                           zFract="0.64192554"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.42127"
                           xFract="0.50018704"
                           y3="4.6683"
                           yFract="0.52813403"
                           z3="6.78799"
                           zFract="0.82034783"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81956"
                           xFract="0.31898241"
                           y3="6.03087"
                           yFract="0.68228427"
                           z3="8.21006"
                           zFract="0.99220902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5641"
                           xFract="0.51634568"
                           y3="7.18109"
                           yFract="0.81241094"
                           z3="1.48419"
                           zFract="0.17936857"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66676"
                           xFract="0.30169584"
                           y3="6.06098"
                           yFract="0.68569068"
                           z3="2.59087"
                           zFract="0.31311398"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3552"
                           xFract="0.49271241"
                           y3="7.21763"
                           yFract="0.81654478"
                           z3="4.20337"
                           zFract="0.50798918"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.47335"
                           xFract="0.27981499"
                           y3="6.19131"
                           yFract="0.70043517"
                           z3="5.49868"
                           zFract="0.66453106"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48702"
                           xFract="0.50762546"
                           y3="7.15081"
                           yFract="0.8089853"
                           z3="6.94643"
                           zFract="0.83949575"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77821"
                           xFract="0.65370035"
                           y3="0.0237"
                           yFract="0.00268123"
                           z3="7.97327"
                           zFract="0.96359228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06155"
                           xFract="0.79888714"
                           y3="1.48193"
                           yFract="0.16765368"
                           z3="1.30455"
                           zFract="0.15765856"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13772"
                           xFract="0.69437242"
                           y3="8.65997"
                           yFract="0.97971956"
                           z3="2.88071"
                           zFract="0.34814197"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31905"
                           xFract="0.82801863"
                           y3="1.63717"
                           yFract="0.18521629"
                           z3="4.24996"
                           zFract="0.51361971"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9505"
                           xFract="0.67319186"
                           y3="8.56077"
                           yFract="0.96849687"
                           z3="5.44097"
                           zFract="0.65755664"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.98567"
                           xFract="0.79030269"
                           y3="1.58868"
                           yFract="0.17973052"
                           z3="6.7448"
                           zFract="0.8151282"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5027"
                           xFract="0.62253135"
                           y3="3.14012"
                           yFract="0.355248"
                           z3="0.11162"
                           zFract="0.01348959"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65746"
                           xFract="0.86630362"
                           y3="4.36456"
                           yFract="0.49377132"
                           z3="1.30901"
                           zFract="0.15819757"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82994"
                           xFract="0.65955266"
                           y3="3.0444"
                           yFract="0.344419"
                           z3="2.87494"
                           zFract="0.34744465"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.68943"
                           xFract="0.86992045"
                           y3="4.29852"
                           yFract="0.48630008"
                           z3="4.12308"
                           zFract="0.4982859"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87546"
                           xFract="0.66470243"
                           y3="3.22592"
                           yFract="0.36495472"
                           z3="5.35827"
                           zFract="0.64756212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4163"
                           xFract="0.83902071"
                           y3="4.44811"
                           yFract="0.5032235"
                           z3="6.92795"
                           zFract="0.83726239"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9657"
                           xFract="0.67491146"
                           y3="5.65884"
                           yFract="0.64019578"
                           z3="8.2608"
                           zFract="0.99834109"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35087"
                           xFract="0.83161849"
                           y3="7.56336"
                           yFract="0.8556579"
                           z3="1.31468"
                           zFract="0.1588828"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04832"
                           xFract="0.68425843"
                           y3="5.94142"
                           yFract="0.67216462"
                           z3="2.77791"
                           zFract="0.3357183"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42106"
                           xFract="0.83955922"
                           y3="7.41826"
                           yFract="0.83924245"
                           z3="4.13059"
                           zFract="0.49919351"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07077"
                           xFract="0.68679824"
                           y3="5.79308"
                           yFract="0.65538262"
                           z3="5.29814"
                           zFract="0.64029523"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49179"
                           xFract="0.84756105"
                           y3="7.22871"
                           yFract="0.81779829"
                           z3="6.8869"
                           zFract="0.83230138"/>
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                     <bond atomRefs2="a2 a7" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s2;s7;s2s4s8;s8s9;s4s6;s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s16s18s19;s6;s8;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s21s26s28s32;s21s23s28s33;s10s12s16s17s18s28s34;s19s23s30s31s35;s24;s3s20;s32s34;s3s22;s5s34s36s39;s1s24s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s40s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s26s32s34s44s46s50;s5s15s39s41s51;s30s34s36s46s47s48s51s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.780">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62731"
                           xFract="0.97602467"
                           y3="0.30914"
                           yFract="0.03497362"
                           z3="8.26165"
                           zFract="0.99844382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59145"
                           xFract="0.18004389"
                           y3="1.09314"
                           yFract="0.12366909"
                           z3="1.45775"
                           zFract="0.17617322"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75915"
                           xFract="0.99093999"
                           y3="0.11898"
                           yFract="0.01346044"
                           z3="2.79512"
                           zFract="0.33779817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51561"
                           xFract="0.17146396"
                           y3="1.47662"
                           yFract="0.16705295"
                           z3="4.09432"
                           zFract="0.49481018"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61426"
                           xFract="0.9745483"
                           y3="8.83099"
                           yFract="0.9990674"
                           z3="5.5500"
                           zFract="0.67073323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68233"
                           xFract="0.19032533"
                           y3="1.47987"
                           yFract="0.16742063"
                           z3="7.15314"
                           zFract="0.86447724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1124"
                           xFract="0.01271603"
                           y3="2.81929"
                           yFract="0.31895186"
                           z3="0.02059"
                           zFract="0.00248836"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37617"
                           xFract="0.15568884"
                           y3="4.17504"
                           yFract="0.47233055"
                           z3="1.55248"
                           zFract="0.18762161"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01945"
                           xFract="0.00220042"
                           y3="2.65306"
                           yFract="0.30014593"
                           z3="2.72831"
                           zFract="0.329724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46759"
                           xFract="0.16603136"
                           y3="4.4630"
                           yFract="0.50490803"
                           z3="3.98044"
                           zFract="0.48104745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16397"
                           xFract="0.01855025"
                           y3="2.68174"
                           yFract="0.30339056"
                           z3="5.65062"
                           zFract="0.68289344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6837"
                           xFract="0.19048032"
                           y3="4.28847"
                           yFract="0.48516311"
                           z3="6.96119"
                           zFract="0.84127954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34173"
                           xFract="0.03866059"
                           y3="5.7214"
                           yFract="0.64727332"
                           z3="8.17985"
                           zFract="0.98855806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23048"
                           xFract="0.13920664"
                           y3="7.56053"
                           yFract="0.85533774"
                           z3="1.31153"
                           zFract="0.15850212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78303"
                           xFract="0.99364159"
                           y3="6.07868"
                           yFract="0.68769311"
                           z3="2.62032"
                           zFract="0.3166731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34069"
                           xFract="0.15167492"
                           y3="7.73521"
                           yFract="0.87509963"
                           z3="4.28304"
                           zFract="0.51761752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10682"
                           xFract="0.01208476"
                           y3="5.67331"
                           yFract="0.6418328"
                           z3="5.41795"
                           zFract="0.65477461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.23244"
                           xFract="0.13942838"
                           y3="7.66098"
                           yFract="0.86670185"
                           z3="6.9708"
                           zFract="0.84244094"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11713"
                           xFract="0.35264709"
                           y3="8.58298"
                           yFract="0.97100953"
                           z3="8.16768"
                           zFract="0.98708728"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59419"
                           xFract="0.51974982"
                           y3="1.28144"
                           yFract="0.14497185"
                           z3="1.35853"
                           zFract="0.1641822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13212"
                           xFract="0.35434294"
                           y3="8.6611"
                           yFract="0.9798474"
                           z3="2.78325"
                           zFract="0.33636365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69247"
                           xFract="0.53086843"
                           y3="1.40116"
                           yFract="0.15851601"
                           z3="4.23497"
                           zFract="0.51180813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0512"
                           xFract="0.3451883"
                           y3="0.0052"
                           yFract="0.00058829"
                           z3="5.72784"
                           zFract="0.6922257"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31759"
                           xFract="0.48845751"
                           y3="1.6363"
                           yFract="0.18511786"
                           z3="7.00183"
                           zFract="0.846191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02225"
                           xFract="0.34191313"
                           y3="3.11704"
                           yFract="0.35263691"
                           z3="0.16988"
                           zFract="0.02053048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25311"
                           xFract="0.48116276"
                           y3="4.53749"
                           yFract="0.51333523"
                           z3="1.58819"
                           zFract="0.19193726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22808"
                           xFract="0.36519909"
                           y3="2.78289"
                           yFract="0.31483386"
                           z3="2.76702"
                           zFract="0.33440221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9349"
                           xFract="0.44516303"
                           y3="4.73667"
                           yFract="0.53586886"
                           z3="4.02318"
                           zFract="0.48621271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89164"
                           xFract="0.32713696"
                           y3="2.92647"
                           yFract="0.33107735"
                           z3="5.30113"
                           zFract="0.64065658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41736"
                           xFract="0.49974469"
                           y3="4.67848"
                           yFract="0.52928571"
                           z3="6.79557"
                           zFract="0.82126389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83205"
                           xFract="0.32039543"
                           y3="6.04166"
                           yFract="0.68350497"
                           z3="8.21665"
                           zFract="0.99300544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56441"
                           xFract="0.51638075"
                           y3="7.18192"
                           yFract="0.81250484"
                           z3="1.50396"
                           zFract="0.18175783"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6553"
                           xFract="0.30039935"
                           y3="6.05416"
                           yFract="0.68491912"
                           z3="2.59907"
                           zFract="0.31410498"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35763"
                           xFract="0.49298732"
                           y3="7.20491"
                           yFract="0.81510574"
                           z3="4.22487"
                           zFract="0.51058751"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.49486"
                           xFract="0.28224846"
                           y3="6.18394"
                           yFract="0.69960139"
                           z3="5.50337"
                           zFract="0.66509786"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51163"
                           xFract="0.51040964"
                           y3="7.14602"
                           yFract="0.8084434"
                           z3="6.94053"
                           zFract="0.83878272"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77016"
                           xFract="0.65278963"
                           y3="0.03063"
                           yFract="0.00346523"
                           z3="7.96542"
                           zFract="0.96264358"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06111"
                           xFract="0.79883737"
                           y3="1.47485"
                           yFract="0.1668527"
                           z3="1.29357"
                           zFract="0.1563316"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1270"
                           xFract="0.69315965"
                           y3="8.66658"
                           yFract="0.98046737"
                           z3="2.88984"
                           zFract="0.34924535"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31334"
                           xFract="0.82737264"
                           y3="1.64363"
                           yFract="0.18594712"
                           z3="4.24943"
                           zFract="0.51355566"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95595"
                           xFract="0.67380842"
                           y3="8.54907"
                           yFract="0.96717323"
                           z3="5.42987"
                           zFract="0.65621518"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.99548"
                           xFract="0.79141251"
                           y3="1.58955"
                           yFract="0.17982894"
                           z3="6.74169"
                           zFract="0.81475234"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.50535"
                           xFract="0.62283115"
                           y3="3.13532"
                           yFract="0.35470496"
                           z3="0.10958"
                           zFract="0.01324305"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66407"
                           xFract="0.86705142"
                           y3="4.36703"
                           yFract="0.49405076"
                           z3="1.30874"
                           zFract="0.15816494"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82185"
                           xFract="0.65863743"
                           y3="3.03321"
                           yFract="0.34315306"
                           z3="2.86286"
                           zFract="0.34598474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67175"
                           xFract="0.86792028"
                           y3="4.29795"
                           yFract="0.4862356"
                           z3="4.10183"
                           zFract="0.49571778"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8642"
                           xFract="0.66342857"
                           y3="3.23477"
                           yFract="0.36595594"
                           z3="5.3549"
                           zFract="0.64715484"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4124"
                           xFract="0.8385795"
                           y3="4.45126"
                           yFract="0.50357986"
                           z3="6.92255"
                           zFract="0.83660979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97486"
                           xFract="0.67594775"
                           y3="5.65959"
                           yFract="0.64028063"
                           z3="8.25564"
                           zFract="0.99771749"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.3374"
                           xFract="0.8300946"
                           y3="7.57363"
                           yFract="0.85681977"
                           z3="1.30198"
                           zFract="0.15734797"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04727"
                           xFract="0.68413964"
                           y3="5.95653"
                           yFract="0.67387404"
                           z3="2.80197"
                           zFract="0.33862602"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42867"
                           xFract="0.84042016"
                           y3="7.41584"
                           yFract="0.83896867"
                           z3="4.14665"
                           zFract="0.5011344"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07191"
                           xFract="0.68692721"
                           y3="5.79413"
                           yFract="0.65550141"
                           z3="5.29828"
                           zFract="0.64031215"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50043"
                           xFract="0.84853851"
                           y3="7.22603"
                           yFract="0.81749509"
                           z3="6.8926"
                           zFract="0.83299024"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s2;s7;s2s4s8;s8s9;s4s6;s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s4s6s22;s6s23;s8;s25;s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s21s26s28s32;s21s28s33;s10s12s16s17s18s28s34;s19s30s31s35;s24;s3s20;s32s34;s3s22;s5s34s36s39;s1s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s40s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s26s32s34s46s50;s5s15s39s41s51;s30s34s36s46s47s48s51s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.781">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61776"
                           xFract="0.97494426"
                           y3="0.30453"
                           yFract="0.03445208"
                           z3="8.25664"
                           zFract="0.99783834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59738"
                           xFract="0.18071476"
                           y3="1.08095"
                           yFract="0.12229002"
                           z3="1.44892"
                           zFract="0.17510609"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7501"
                           xFract="0.98991615"
                           y3="0.10553"
                           yFract="0.01193882"
                           z3="2.80512"
                           zFract="0.3390067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53045"
                           xFract="0.17314284"
                           y3="1.47149"
                           yFract="0.16647258"
                           z3="4.08645"
                           zFract="0.49385906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61817"
                           xFract="0.97499065"
                           y3="8.83476"
                           yFract="0.9994939"
                           z3="5.54263"
                           zFract="0.66984254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67044"
                           xFract="0.18898019"
                           y3="1.49069"
                           yFract="0.16864471"
                           z3="7.15407"
                           zFract="0.86458963"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10238"
                           xFract="0.01158245"
                           y3="2.83595"
                           yFract="0.32083664"
                           z3="0.03013"
                           zFract="0.0036413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.37878"
                           xFract="0.15598411"
                           y3="4.1639"
                           yFract="0.47107026"
                           z3="1.55109"
                           zFract="0.18745362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02153"
                           xFract="0.00243573"
                           y3="2.66697"
                           yFract="0.3017196"
                           z3="2.74979"
                           zFract="0.33231991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46496"
                           xFract="0.16573383"
                           y3="4.45324"
                           yFract="0.50380386"
                           z3="3.97299"
                           zFract="0.4801471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15317"
                           xFract="0.01732843"
                           y3="2.67371"
                           yFract="0.30248211"
                           z3="5.65088"
                           zFract="0.68292486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69892"
                           xFract="0.19220219"
                           y3="4.3014"
                           yFract="0.4866259"
                           z3="6.96533"
                           zFract="0.84177987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33207"
                           xFract="0.03756774"
                           y3="5.72047"
                           yFract="0.64716811"
                           z3="8.16818"
                           zFract="0.9871477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23968"
                           xFract="0.14024745"
                           y3="7.56255"
                           yFract="0.85556627"
                           z3="1.31495"
                           zFract="0.15891543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.76617"
                           xFract="0.99173418"
                           y3="6.08385"
                           yFract="0.68827801"
                           z3="2.62233"
                           zFract="0.31691601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35299"
                           xFract="0.15306644"
                           y3="7.7233"
                           yFract="0.87375223"
                           z3="4.28417"
                           zFract="0.51775409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10341"
                           xFract="0.01169898"
                           y3="5.66035"
                           yFract="0.64036661"
                           z3="5.41833"
                           zFract="0.65482054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21667"
                           xFract="0.13764429"
                           y3="7.65602"
                           yFract="0.86614071"
                           z3="6.97077"
                           zFract="0.84243731"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1220"
                           xFract="0.35319805"
                           y3="8.57389"
                           yFract="0.96998116"
                           z3="8.15565"
                           zFract="0.98563342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59223"
                           xFract="0.51952808"
                           y3="1.28455"
                           yFract="0.14532369"
                           z3="1.36076"
                           zFract="0.1644517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14165"
                           xFract="0.35542109"
                           y3="8.67261"
                           yFract="0.98114955"
                           z3="2.77617"
                           zFract="0.33550801"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68914"
                           xFract="0.5304917"
                           y3="1.4168"
                           yFract="0.16028539"
                           z3="4.22383"
                           zFract="0.51046183"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05646"
                           xFract="0.34578338"
                           y3="0.01371"
                           yFract="0.00155104"
                           z3="5.74724"
                           zFract="0.69457024"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31547"
                           xFract="0.48821767"
                           y3="1.64455"
                           yFract="0.1860512"
                           z3="7.00371"
                           zFract="0.8464182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01933"
                           xFract="0.34158279"
                           y3="3.11301"
                           yFract="0.35218099"
                           z3="0.16725"
                           zFract="0.02021264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25505"
                           xFract="0.48138224"
                           y3="4.54208"
                           yFract="0.51385451"
                           z3="1.58515"
                           zFract="0.19156987"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22213"
                           xFract="0.36452595"
                           y3="2.7717"
                           yFract="0.31356791"
                           z3="2.77152"
                           zFract="0.33494605"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93898"
                           xFract="0.44562461"
                           y3="4.7400"
                           yFract="0.53624559"
                           z3="4.0140"
                           zFract="0.48510328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89942"
                           xFract="0.32801713"
                           y3="2.91687"
                           yFract="0.32999128"
                           z3="5.29164"
                           zFract="0.63950969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.41208"
                           xFract="0.49914735"
                           y3="4.68783"
                           yFract="0.5303435"
                           z3="6.80235"
                           zFract="0.82208328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84444"
                           xFract="0.32179713"
                           y3="6.05214"
                           yFract="0.68469059"
                           z3="8.22419"
                           zFract="0.99391667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56466"
                           xFract="0.51640903"
                           y3="7.18339"
                           yFract="0.81267114"
                           z3="1.52256"
                           zFract="0.18400569"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64307"
                           xFract="0.29901575"
                           y3="6.04852"
                           yFract="0.68428105"
                           z3="2.60724"
                           zFract="0.31509234"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36002"
                           xFract="0.4932577"
                           y3="7.19213"
                           yFract="0.81365992"
                           z3="4.24631"
                           zFract="0.5131786"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.51806"
                           xFract="0.28487312"
                           y3="6.17551"
                           yFract="0.69864768"
                           z3="5.50901"
                           zFract="0.66577947"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5369"
                           xFract="0.51326849"
                           y3="7.14078"
                           yFract="0.80785059"
                           z3="6.93325"
                           zFract="0.83790291"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76276"
                           xFract="0.65195246"
                           y3="0.0363"
                           yFract="0.00410669"
                           z3="7.95858"
                           zFract="0.96181695"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06088"
                           xFract="0.79881134"
                           y3="1.46859"
                           yFract="0.1661445"
                           z3="1.28285"
                           zFract="0.15503606"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.11366"
                           xFract="0.69165047"
                           y3="8.67502"
                           yFract="0.9814222"
                           z3="2.89859"
                           zFract="0.35030282"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30717"
                           xFract="0.82667462"
                           y3="1.64935"
                           yFract="0.18659423"
                           z3="4.24856"
                           zFract="0.51345052"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9606"
                           xFract="0.67433449"
                           y3="8.53839"
                           yFract="0.96596498"
                           z3="5.42013"
                           zFract="0.65503807"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.00601"
                           xFract="0.79260379"
                           y3="1.59126"
                           yFract="0.1800224"
                           z3="6.73906"
                           zFract="0.8144345"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51001"
                           xFract="0.62335835"
                           y3="3.13089"
                           yFract="0.35420379"
                           z3="0.10742"
                           zFract="0.01298201"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66932"
                           xFract="0.86764537"
                           y3="4.36935"
                           yFract="0.49431322"
                           z3="1.30899"
                           zFract="0.15819515"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81386"
                           xFract="0.6577335"
                           y3="3.02281"
                           yFract="0.34197648"
                           z3="2.84984"
                           zFract="0.34441124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6534"
                           xFract="0.86584431"
                           y3="4.29692"
                           yFract="0.48611907"
                           z3="4.07954"
                           zFract="0.49302397"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85184"
                           xFract="0.66203025"
                           y3="3.24414"
                           yFract="0.36701599"
                           z3="5.35211"
                           zFract="0.64681766"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40915"
                           xFract="0.83821182"
                           y3="4.45313"
                           yFract="0.50379142"
                           z3="6.91678"
                           zFract="0.83591247"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9841"
                           xFract="0.67699309"
                           y3="5.66159"
                           yFract="0.64050689"
                           z3="8.2520"
                           zFract="0.99727759"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32408"
                           xFract="0.82858768"
                           y3="7.58262"
                           yFract="0.85783682"
                           z3="1.28776"
                           zFract="0.15562945"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04676"
                           xFract="0.68408194"
                           y3="5.97024"
                           yFract="0.67542508"
                           z3="2.82603"
                           zFract="0.34153373"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4385"
                           xFract="0.84153224"
                           y3="7.41099"
                           yFract="0.83841998"
                           z3="4.16302"
                           zFract="0.50311277"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07277"
                           xFract="0.6870245"
                           y3="5.79499"
                           yFract="0.6555987"
                           z3="5.2991"
                           zFract="0.64041125"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50871"
                           xFract="0.84947524"
                           y3="7.22267"
                           yFract="0.81711497"
                           z3="6.89903"
                           zFract="0.83376733"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s7;s2s4s8;s8s9;s4s6;s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s4s6s22;s6s23;s8;s25;s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s21s26s28s32;s21s28s33;s10s12s16s17s18s28s34;s19s30s31s35;s24;s3s20;s32s34;s3s22;s5s34s36s39;s1s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s40s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s26s32s34s46s50;s5s15s39s41s51;s30s34s36s46s47s48s51s52;s5s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.782">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6082"
                           xFract="0.97386272"
                           y3="0.29969"
                           yFract="0.03390452"
                           z3="8.25079"
                           zFract="0.99713136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60404"
                           xFract="0.18146822"
                           y3="1.07081"
                           yFract="0.12114286"
                           z3="1.43947"
                           zFract="0.17396403"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74007"
                           xFract="0.98878144"
                           y3="0.09243"
                           yFract="0.01045679"
                           z3="2.81507"
                           zFract="0.34020919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54589"
                           xFract="0.1748896"
                           y3="1.46482"
                           yFract="0.16571799"
                           z3="4.07861"
                           zFract="0.49291158"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62218"
                           xFract="0.97544431"
                           y3="0.00182"
                           yFract="0.0002059"
                           z3="5.53594"
                           zFract="0.66903404"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65887"
                           xFract="0.18767125"
                           y3="1.50117"
                           yFract="0.16983034"
                           z3="7.15424"
                           zFract="0.86461018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09164"
                           xFract="0.01036741"
                           y3="2.85223"
                           yFract="0.32267843"
                           z3="0.0393"
                           zFract="0.00474952"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38216"
                           xFract="0.1563665"
                           y3="4.15384"
                           yFract="0.46993215"
                           z3="1.54942"
                           zFract="0.1872518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02324"
                           xFract="0.00262919"
                           y3="2.68096"
                           yFract="0.30330232"
                           z3="2.77061"
                           zFract="0.33483607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4621"
                           xFract="0.16541027"
                           y3="4.44225"
                           yFract="0.50256054"
                           z3="3.96558"
                           zFract="0.47925158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14229"
                           xFract="0.01609755"
                           y3="2.66686"
                           yFract="0.30170716"
                           z3="5.65136"
                           zFract="0.68298287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71384"
                           xFract="0.19389011"
                           y3="4.31387"
                           yFract="0.48803666"
                           z3="6.9680"
                           zFract="0.84210255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32113"
                           xFract="0.03633007"
                           y3="5.72023"
                           yFract="0.64714095"
                           z3="8.15711"
                           zFract="0.98580986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24944"
                           xFract="0.14135162"
                           y3="7.56438"
                           yFract="0.8557733"
                           z3="1.3177"
                           zFract="0.15924778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.74969"
                           xFract="0.98986977"
                           y3="6.08848"
                           yFract="0.68880181"
                           z3="2.62501"
                           zFract="0.3172399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.36561"
                           xFract="0.15449417"
                           y3="7.71072"
                           yFract="0.87232903"
                           z3="4.2840"
                           zFract="0.51773354"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0999"
                           xFract="0.01130188"
                           y3="5.6490"
                           yFract="0.63908256"
                           z3="5.41997"
                           zFract="0.65501874"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20115"
                           xFract="0.13588848"
                           y3="7.65044"
                           yFract="0.86550944"
                           z3="6.97074"
                           zFract="0.84243368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12699"
                           xFract="0.35376257"
                           y3="8.56538"
                           yFract="0.96901841"
                           z3="8.14521"
                           zFract="0.98437171"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58949"
                           xFract="0.5192181"
                           y3="1.28746"
                           yFract="0.1456529"
                           z3="1.36349"
                           zFract="0.16478163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15102"
                           xFract="0.35648114"
                           y3="8.68459"
                           yFract="0.98250487"
                           z3="2.76955"
                           zFract="0.33470797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68486"
                           xFract="0.53000749"
                           y3="1.43178"
                           yFract="0.16198011"
                           z3="4.21293"
                           zFract="0.50914453"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06192"
                           xFract="0.34640108"
                           y3="0.02215"
                           yFract="0.00250587"
                           z3="5.76526"
                           zFract="0.69674801"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31332"
                           xFract="0.48797444"
                           y3="1.65305"
                           yFract="0.18701282"
                           z3="7.00427"
                           zFract="0.84648588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01664"
                           xFract="0.34127846"
                           y3="3.1078"
                           yFract="0.35159157"
                           z3="0.16489"
                           zFract="0.01992742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25773"
                           xFract="0.48168543"
                           y3="4.54803"
                           yFract="0.51452765"
                           z3="1.58167"
                           zFract="0.1911493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21508"
                           xFract="0.36372837"
                           y3="2.75982"
                           yFract="0.3122239"
                           z3="2.77597"
                           zFract="0.33548384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94492"
                           xFract="0.44629662"
                           y3="4.74288"
                           yFract="0.53657141"
                           z3="4.00602"
                           zFract="0.48413887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90807"
                           xFract="0.32899572"
                           y3="2.90737"
                           yFract="0.32891653"
                           z3="5.28328"
                           zFract="0.63849936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.40547"
                           xFract="0.49839955"
                           y3="4.69625"
                           yFract="0.53129607"
                           z3="6.80831"
                           zFract="0.82280356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85664"
                           xFract="0.32317734"
                           y3="6.0623"
                           yFract="0.68584001"
                           z3="8.23264"
                           zFract="0.99493788"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56486"
                           xFract="0.51643166"
                           y3="7.18543"
                           yFract="0.81290193"
                           z3="1.53989"
                           zFract="0.18610007"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63015"
                           xFract="0.29755408"
                           y3="6.04413"
                           yFract="0.6837844"
                           z3="2.61532"
                           zFract="0.31606883"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36219"
                           xFract="0.4935032"
                           y3="7.17949"
                           yFract="0.81222993"
                           z3="4.26747"
                           zFract="0.51573584"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.54264"
                           xFract="0.2876539"
                           y3="6.16607"
                           yFract="0.69757972"
                           z3="5.51562"
                           zFract="0.66657831"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56264"
                           xFract="0.5161805"
                           y3="7.13514"
                           yFract="0.80721253"
                           z3="6.92466"
                           zFract="0.83686479"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75604"
                           xFract="0.65119221"
                           y3="0.04076"
                           yFract="0.00461126"
                           z3="7.95276"
                           zFract="0.96111358"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06087"
                           xFract="0.79881021"
                           y3="1.46319"
                           yFract="0.16553358"
                           z3="1.27252"
                           zFract="0.15378765"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.09801"
                           xFract="0.68987995"
                           y3="8.68503"
                           yFract="0.98255465"
                           z3="2.90697"
                           zFract="0.35131556"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30052"
                           xFract="0.82592229"
                           y3="1.65427"
                           yFract="0.18715084"
                           z3="4.24738"
                           zFract="0.51330791"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96436"
                           xFract="0.67475986"
                           y3="8.52899"
                           yFract="0.96490154"
                           z3="5.41187"
                           zFract="0.65403983"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.01714"
                           xFract="0.79386295"
                           y3="1.59378"
                           yFract="0.18030749"
                           z3="6.73691"
                           zFract="0.81417467"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.51665"
                           xFract="0.62410955"
                           y3="3.12691"
                           yFract="0.35375352"
                           z3="0.10518"
                           zFract="0.0127113"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.67307"
                           xFract="0.86806961"
                           y3="4.37155"
                           yFract="0.49456211"
                           z3="1.30982"
                           zFract="0.15829546"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80604"
                           xFract="0.65684881"
                           y3="3.01328"
                           yFract="0.34089834"
                           z3="2.8359"
                           zFract="0.34272655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63446"
                           xFract="0.86370159"
                           y3="4.29552"
                           yFract="0.48596069"
                           z3="4.05642"
                           zFract="0.49022985"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83845"
                           xFract="0.66051542"
                           y3="3.25395"
                           yFract="0.36812581"
                           z3="5.34992"
                           zFract="0.64655299"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40656"
                           xFract="0.83791881"
                           y3="4.4536"
                           yFract="0.50384459"
                           z3="6.91064"
                           zFract="0.83517043"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99337"
                           xFract="0.67804182"
                           y3="5.66485"
                           yFract="0.6408757"
                           z3="8.24999"
                           zFract="0.99703467"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31088"
                           xFract="0.82709434"
                           y3="7.59031"
                           yFract="0.85870681"
                           z3="1.27225"
                           zFract="0.15375502"/>
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                           id="a51"
                           x3="6.04681"
                           xFract="0.6840876"
                           y3="5.98248"
                           yFract="0.67680982"
                           z3="2.8499"
                           zFract="0.34441849"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45045"
                           xFract="0.84288417"
                           y3="7.40382"
                           yFract="0.83760883"
                           z3="4.17943"
                           zFract="0.50509596"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07337"
                           xFract="0.68709238"
                           y3="5.79559"
                           yFract="0.65566658"
                           z3="5.30072"
                           zFract="0.64060703"/>
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                           id="a54"
                           x3="7.51658"
                           xFract="0.85036559"
                           y3="7.2187"
                           yFract="0.81666583"
                           z3="6.90608"
                           zFract="0.83461934"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s7;s2s4s8;s8s9;s4s6;s11;s12;;;;s10s12s16;s13;s18;;s14s16;;s4s6s22;s6s23;s8s20;s25;s2s4s8s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;;s12s13s18s19s30;s21s26;s8s10s14s16s26s28s32;s21s28s33;s10s12s16s17s18s28s34;s19s30s31s34s35;s24;s3s20;s32s34;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s40s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s26s32s34s46s50;s15s39s41s51;s30s34s36s46s47s48s51s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.783">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59879"
                           xFract="0.97279815"
                           y3="0.2947"
                           yFract="0.03333999"
                           z3="8.24411"
                           zFract="0.99632406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61121"
                           xFract="0.18227938"
                           y3="1.06282"
                           yFract="0.12023893"
                           z3="1.42945"
                           zFract="0.17275308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7292"
                           xFract="0.98755169"
                           y3="0.07983"
                           yFract="0.00903133"
                           z3="2.82483"
                           zFract="0.34138871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5617"
                           xFract="0.17667822"
                           y3="1.45657"
                           yFract="0.16478465"
                           z3="4.07086"
                           zFract="0.49197497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62634"
                           xFract="0.97591494"
                           y3="0.01062"
                           yFract="0.00120146"
                           z3="5.52996"
                           zFract="0.66831134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64766"
                           xFract="0.18640304"
                           y3="1.51122"
                           yFract="0.17096731"
                           z3="7.15371"
                           zFract="0.86454613"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0803"
                           xFract="0.0090845"
                           y3="2.86794"
                           yFract="0.32445573"
                           z3="0.0479"
                           zFract="0.00578885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38629"
                           xFract="0.15683373"
                           y3="4.14499"
                           yFract="0.46893093"
                           z3="1.54746"
                           zFract="0.18701493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02462"
                           xFract="0.00278531"
                           y3="2.69477"
                           yFract="0.30486467"
                           z3="2.79063"
                           zFract="0.33725554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45903"
                           xFract="0.16506295"
                           y3="4.43011"
                           yFract="0.50118712"
                           z3="3.95839"
                           zFract="0.47838265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13149"
                           xFract="0.01487572"
                           y3="2.66127"
                           yFract="0.30107475"
                           z3="5.65195"
                           zFract="0.68305418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72838"
                           xFract="0.19553505"
                           y3="4.32579"
                           yFract="0.48938519"
                           z3="6.96917"
                           zFract="0.84224395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30905"
                           xFract="0.03496344"
                           y3="5.72062"
                           yFract="0.64718508"
                           z3="8.14681"
                           zFract="0.98456508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25963"
                           xFract="0.14250444"
                           y3="7.56595"
                           yFract="0.85595091"
                           z3="1.31979"
                           zFract="0.15950036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.73376"
                           xFract="0.98806757"
                           y3="6.09263"
                           yFract="0.6892713"
                           z3="2.62824"
                           zFract="0.31763025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37853"
                           xFract="0.15595583"
                           y3="7.69754"
                           yFract="0.87083795"
                           z3="4.28263"
                           zFract="0.51756797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0964"
                           xFract="0.01090592"
                           y3="5.63921"
                           yFract="0.637975"
                           z3="5.42274"
                           zFract="0.6553535"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18612"
                           xFract="0.13418811"
                           y3="7.64426"
                           yFract="0.86481028"
                           z3="6.97065"
                           zFract="0.84242281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1321"
                           xFract="0.35434068"
                           y3="8.55748"
                           yFract="0.96812467"
                           z3="8.13642"
                           zFract="0.98330942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58598"
                           xFract="0.518821"
                           y3="1.29016"
                           yFract="0.14595836"
                           z3="1.3666"
                           zFract="0.16515748"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16021"
                           xFract="0.35752082"
                           y3="8.69687"
                           yFract="0.98389414"
                           z3="2.76356"
                           zFract="0.33398406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67971"
                           xFract="0.52942486"
                           y3="1.44592"
                           yFract="0.16357979"
                           z3="4.20243"
                           zFract="0.50787558"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06751"
                           xFract="0.34703348"
                           y3="0.03039"
                           yFract="0.00343808"
                           z3="5.7817"
                           zFract="0.69873483"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31115"
                           xFract="0.48772894"
                           y3="1.6618"
                           yFract="0.18800273"
                           z3="7.00353"
                           zFract="0.84639645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01426"
                           xFract="0.34100921"
                           y3="3.10147"
                           yFract="0.35087545"
                           z3="0.16288"
                           zFract="0.01968451"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26108"
                           xFract="0.48206442"
                           y3="4.55524"
                           yFract="0.51534333"
                           z3="1.57776"
                           zFract="0.19067677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20701"
                           xFract="0.3628154"
                           y3="2.74749"
                           yFract="0.31082899"
                           z3="2.78021"
                           zFract="0.33599626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95266"
                           xFract="0.44717226"
                           y3="4.74519"
                           yFract="0.53683275"
                           z3="3.99925"
                           zFract="0.4833207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9175"
                           xFract="0.33006256"
                           y3="2.8981"
                           yFract="0.3278678"
                           z3="5.27616"
                           zFract="0.63763889"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3976"
                           xFract="0.4975092"
                           y3="4.70362"
                           yFract="0.53212985"
                           z3="6.81347"
                           zFract="0.82342716"/>
                     <atom elementType="Cu"
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                           x3="2.86856"
                           xFract="0.32452588"
                           y3="6.07213"
                           yFract="0.6869521"
                           z3="8.24196"
                           zFract="0.99606422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56499"
                           xFract="0.51644636"
                           y3="7.18798"
                           yFract="0.81319042"
                           z3="1.55584"
                           zFract="0.18802767"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.29602454"
                           y3="6.04103"
                           yFract="0.68343369"
                           z3="2.62323"
                           zFract="0.31702478"/>
                     <atom elementType="Cu"
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                           xFract="0.49370797"
                           y3="7.16724"
                           yFract="0.81084406"
                           z3="4.28812"
                           zFract="0.51823145"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.29055347"
                           y3="6.1557"
                           yFract="0.69640654"
                           z3="5.52321"
                           zFract="0.66749558"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.51912194"
                           y3="7.12917"
                           yFract="0.80653713"
                           z3="6.91487"
                           zFract="0.83568164"/>
                     <atom elementType="Cu"
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                           xFract="0.65051455"
                           y3="0.04405"
                           yFract="0.00498346"
                           z3="7.94792"
                           zFract="0.96052866"/>
                     <atom elementType="Cu"
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                           xFract="0.79883623"
                           y3="1.45871"
                           yFract="0.16502675"
                           z3="1.26272"
                           zFract="0.15260329"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.08043"
                           xFract="0.68789109"
                           y3="8.69631"
                           yFract="0.98383078"
                           z3="2.91501"
                           zFract="0.35228722"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29334"
                           xFract="0.82511001"
                           y3="1.65837"
                           yFract="0.18761468"
                           z3="4.24587"
                           zFract="0.51312542"/>
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                           x3="5.96722"
                           xFract="0.67508342"
                           y3="8.52109"
                           yFract="0.9640078"
                           z3="5.4052"
                           zFract="0.65323374"/>
                     <atom elementType="Cu"
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                           x3="7.02868"
                           xFract="0.7951685"
                           y3="1.5971"
                           yFract="0.18068309"
                           z3="6.73524"
                           zFract="0.81397284"/>
                     <atom elementType="Cu"
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                           xFract="0.62508135"
                           y3="3.12347"
                           yFract="0.35336435"
                           z3="0.10286"
                           zFract="0.01243092"/>
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                           xFract="0.86831398"
                           y3="4.37369"
                           yFract="0.49480422"
                           z3="1.3113"
                           zFract="0.15847432"/>
                     <atom elementType="Cu"
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                           x3="5.79848"
                           xFract="0.65599353"
                           y3="3.00472"
                           yFract="0.33992993"
                           z3="2.82105"
                           zFract="0.34093189"/>
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                           xFract="0.8615023"
                           y3="4.29389"
                           yFract="0.48577628"
                           z3="4.0327"
                           zFract="0.48736322"/>
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                           x3="5.8241"
                           xFract="0.65889197"
                           y3="3.26413"
                           yFract="0.36927749"
                           z3="5.34832"
                           zFract="0.64635963"/>
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                           xFract="0.8376982"
                           y3="4.45262"
                           yFract="0.50373372"
                           z3="6.90415"
                           zFract="0.83438609"/>
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                           xFract="0.67908829"
                           y3="5.6693"
                           yFract="0.64137914"
                           z3="8.24969"
                           zFract="0.99699842"/>
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                           xFract="0.82560665"
                           y3="7.59671"
                           yFract="0.85943085"
                           z3="1.25568"
                           zFract="0.15175249"/>
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                           xFract="0.68415661"
                           y3="5.99322"
                           yFract="0.67802485"
                           z3="2.87334"
                           zFract="0.34725128"/>
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                           x3="7.46433"
                           xFract="0.84445444"
                           y3="7.39447"
                           yFract="0.83655104"
                           z3="4.19565"
                           zFract="0.50705619"/>
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                           id="a53"
                           x3="6.07377"
                           xFract="0.68713763"
                           y3="5.79584"
                           yFract="0.65569486"
                           z3="5.30321"
                           zFract="0.64090796"/>
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                           x3="7.52394"
                           xFract="0.85119824"
                           y3="7.2142"
                           yFract="0.81615674"
                           z3="6.91361"
                           zFract="0.83552936"/>
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                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a53" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               </molecule>
               <molecule id="calculation.position.784">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58968"
                           xFract="0.97176752"
                           y3="0.28964"
                           yFract="0.03276755"
                           z3="8.23664"
                           zFract="0.99542129"/>
                     <atom elementType="Cu"
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                           x3="1.61872"
                           xFract="0.183129"
                           y3="1.05702"
                           yFract="0.11958277"
                           z3="1.41896"
                           zFract="0.17148534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71768"
                           xFract="0.98624841"
                           y3="0.06784"
                           yFract="0.00767487"
                           z3="2.83428"
                           zFract="0.34253077"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57768"
                           xFract="0.17848606"
                           y3="1.44673"
                           yFract="0.16367143"
                           z3="4.06327"
                           zFract="0.4910577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63073"
                           xFract="0.97641159"
                           y3="0.02185"
                           yFract="0.00247193"
                           z3="5.52468"
                           zFract="0.66767324"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63685"
                           xFract="0.18518008"
                           y3="1.52079"
                           yFract="0.17204999"
                           z3="7.15251"
                           zFract="0.8644011"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06847"
                           xFract="0.00774615"
                           y3="2.88285"
                           yFract="0.32614253"
                           z3="0.05577"
                           zFract="0.00673996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.39118"
                           xFract="0.15738695"
                           y3="4.13748"
                           yFract="0.46808131"
                           z3="1.54522"
                           zFract="0.18674422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02572"
                           xFract="0.00290975"
                           y3="2.70818"
                           yFract="0.30638177"
                           z3="2.80971"
                           zFract="0.33956142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45578"
                           xFract="0.16469528"
                           y3="4.41695"
                           yFract="0.49969831"
                           z3="3.95158"
                           zFract="0.47755964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12092"
                           xFract="0.01367992"
                           y3="2.65703"
                           yFract="0.30059507"
                           z3="5.65256"
                           zFract="0.6831279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74245"
                           xFract="0.19712682"
                           y3="4.33706"
                           yFract="0.49066019"
                           z3="6.96887"
                           zFract="0.84220769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29602"
                           xFract="0.03348933"
                           y3="5.72158"
                           yFract="0.64729368"
                           z3="8.13739"
                           zFract="0.98342664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27007"
                           xFract="0.14368554"
                           y3="7.56717"
                           yFract="0.85608894"
                           z3="1.32123"
                           zFract="0.15967439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.7185"
                           xFract="0.98634118"
                           y3="6.09632"
                           yFract="0.68968876"
                           z3="2.63191"
                           zFract="0.31807378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39168"
                           xFract="0.15744352"
                           y3="7.68386"
                           yFract="0.86929031"
                           z3="4.28016"
                           zFract="0.51726947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09302"
                           xFract="0.01052354"
                           y3="5.63088"
                           yFract="0.63703261"
                           z3="5.42651"
                           zFract="0.65580911"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1718"
                           xFract="0.13256806"
                           y3="7.6375"
                           yFract="0.86404551"
                           z3="6.97046"
                           zFract="0.84239985"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13731"
                           xFract="0.3549301"
                           y3="8.55022"
                           yFract="0.96730333"
                           z3="8.12932"
                           zFract="0.98245136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58176"
                           xFract="0.51834359"
                           y3="1.29264"
                           yFract="0.14623892"
                           z3="1.36995"
                           zFract="0.16556234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16922"
                           xFract="0.35854014"
                           y3="8.7093"
                           yFract="0.98530037"
                           z3="2.75837"
                           zFract="0.33335683"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67374"
                           xFract="0.52874947"
                           y3="1.45901"
                           yFract="0.16506069"
                           z3="4.19254"
                           zFract="0.50668034"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07315"
                           xFract="0.34767155"
                           y3="0.03835"
                           yFract="0.00433861"
                           z3="5.79637"
                           zFract="0.70050774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30903"
                           xFract="0.4874891"
                           y3="1.67076"
                           yFract="0.18901639"
                           z3="7.0015"
                           zFract="0.84615112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01226"
                           xFract="0.34078294"
                           y3="3.09405"
                           yFract="0.35003601"
                           z3="0.16129"
                           zFract="0.01949235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26504"
                           xFract="0.48251243"
                           y3="4.56357"
                           yFract="0.51628572"
                           z3="1.57344"
                           zFract="0.19015468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19797"
                           xFract="0.36179268"
                           y3="2.73496"
                           yFract="0.30941144"
                           z3="2.78404"
                           zFract="0.33645912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96213"
                           xFract="0.44824362"
                           y3="4.74679"
                           yFract="0.53701376"
                           z3="3.99365"
                           zFract="0.48264392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92764"
                           xFract="0.33120971"
                           y3="2.88921"
                           yFract="0.32686205"
                           z3="5.27038"
                           zFract="0.63694036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.38856"
                           xFract="0.49648649"
                           y3="4.70985"
                           yFract="0.53283466"
                           z3="6.81788"
                           zFract="0.82396012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88013"
                           xFract="0.32583481"
                           y3="6.0816"
                           yFract="0.68802346"
                           z3="8.25208"
                           zFract="0.99728726"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56507"
                           xFract="0.51645541"
                           y3="7.19097"
                           yFract="0.81352868"
                           z3="1.57037"
                           zFract="0.18978367"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60263"
                           xFract="0.29444069"
                           y3="6.03924"
                           yFract="0.68323119"
                           z3="2.63094"
                           zFract="0.31795656"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36531"
                           xFract="0.49385617"
                           y3="7.15557"
                           yFract="0.80952381"
                           z3="4.30804"
                           zFract="0.52063884"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.59463"
                           xFract="0.29353563"
                           y3="6.14447"
                           yFract="0.69513607"
                           z3="5.53176"
                           zFract="0.66852887"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61468"
                           xFract="0.52206789"
                           y3="7.12295"
                           yFract="0.80583345"
                           z3="6.90403"
                           zFract="0.83437159"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.7448"
                           xFract="0.64992061"
                           y3="0.04625"
                           yFract="0.00523235"
                           z3="7.94405"
                           zFract="0.96006096"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06153"
                           xFract="0.79888488"
                           y3="1.45514"
                           yFract="0.16462287"
                           z3="1.25356"
                           zFract="0.15149628"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06129"
                           xFract="0.68572575"
                           y3="8.70857"
                           yFract="0.98521778"
                           z3="2.9227"
                           zFract="0.35321658"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2856"
                           xFract="0.82423436"
                           y3="1.66164"
                           yFract="0.18798463"
                           z3="4.24407"
                           zFract="0.51290789"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96917"
                           xFract="0.67530403"
                           y3="8.51489"
                           yFract="0.96330638"
                           z3="5.40017"
                           zFract="0.65262585"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04047"
                           xFract="0.79650232"
                           y3="1.60118"
                           yFract="0.18114467"
                           z3="6.73405"
                           zFract="0.81382903"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53569"
                           xFract="0.62626358"
                           y3="3.12066"
                           yFract="0.35304645"
                           z3="0.10047"
                           zFract="0.01214208"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.67569"
                           xFract="0.86836602"
                           y3="4.37584"
                           yFract="0.49504745"
                           z3="1.31348"
                           zFract="0.15873778"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79123"
                           xFract="0.65517332"
                           y3="2.99719"
                           yFract="0.33907804"
                           z3="2.80531"
                           zFract="0.33902966"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59516"
                           xFract="0.8592555"
                           y3="4.29215"
                           yFract="0.48557943"
                           z3="4.00862"
                           zFract="0.48445309"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80892"
                           xFract="0.65717463"
                           y3="3.27456"
                           yFract="0.37045746"
                           z3="5.3473"
                           zFract="0.64623636"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40325"
                           xFract="0.83754434"
                           y3="4.45014"
                           yFract="0.50345316"
                           z3="6.89734"
                           zFract="0.83356309"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0118"
                           xFract="0.68012685"
                           y3="5.67487"
                           yFract="0.64200929"
                           z3="8.25111"
                           zFract="0.99717003"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28461"
                           xFract="0.82412236"
                           y3="7.60181"
                           yFract="0.86000783"
                           z3="1.23834"
                           zFract="0.1496569"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04855"
                           xFract="0.68428445"
                           y3="6.00247"
                           yFract="0.67907132"
                           z3="2.89611"
                           zFract="0.3500031"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47994"
                           xFract="0.84622043"
                           y3="7.38312"
                           yFract="0.83526699"
                           z3="4.21149"
                           zFract="0.5089705"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07405"
                           xFract="0.68716931"
                           y3="5.79567"
                           yFract="0.65567563"
                           z3="5.30666"
                           zFract="0.6413249"/>
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                           id="a54"
                           x3="7.5307"
                           xFract="0.85196301"
                           y3="7.20928"
                           yFract="0.81560013"
                           z3="6.9215"
                           zFract="0.83648289"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.785">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.58105"
                           xFract="0.97079119"
                           y3="0.28459"
                           yFract="0.03219623"
                           z3="8.22844"
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                     <atom elementType="Cu"
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                           xFract="0.1839922"
                           y3="1.05343"
                           yFract="0.11917662"
                           z3="1.40806"
                           zFract="0.17016804"/>
                     <atom elementType="Cu"
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                           y3="0.05658"
                           yFract="0.00640101"
                           z3="2.84329"
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                     <atom elementType="Cu"
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                           y3="1.43532"
                           yFract="0.1623806"
                           z3="4.05592"
                           zFract="0.49016943"/>
                     <atom elementType="Cu"
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                           xFract="0.97694104"
                           y3="0.0354"
                           yFract="0.00400487"
                           z3="5.5201"
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                     <atom elementType="Cu"
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                           xFract="0.18400238"
                           y3="1.5298"
                           yFract="0.17306931"
                           z3="7.15068"
                           zFract="0.86417994"/>
                     <atom elementType="Cu"
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                           x3="0.05628"
                           xFract="0.00636707"
                           y3="2.89677"
                           yFract="0.32771733"
                           z3="0.06272"
                           zFract="0.00757989"/>
                     <atom elementType="Cu"
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                           x3="1.3968"
                           xFract="0.15802275"
                           y3="4.13137"
                           yFract="0.46739007"
                           z3="1.54269"
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                     <atom elementType="Cu"
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                           xFract="0.0030127"
                           y3="2.72091"
                           yFract="0.30782194"
                           z3="2.82772"
                           zFract="0.34173798"/>
                     <atom elementType="Cu"
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                           x3="1.4524"
                           xFract="0.16431289"
                           y3="4.40289"
                           yFract="0.49810767"
                           z3="3.9453"
                           zFract="0.47680069"/>
                     <atom elementType="Cu"
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                           x3="0.11072"
                           xFract="0.01252597"
                           y3="2.65419"
                           yFract="0.30027377"
                           z3="5.65309"
                           zFract="0.68319195"/>
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                           y3="4.34762"
                           yFract="0.49185486"
                           z3="6.96714"
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                           z3="8.12898"
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                           y3="7.56799"
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                           y3="6.09959"
                           yFract="0.6900587"
                           z3="2.63586"
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                           y3="7.63021"
                           yFract="0.86322078"
                           z3="6.97009"
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                           xFract="0.3555297"
                           y3="8.54361"
                           yFract="0.96655553"
                           z3="8.12396"
                           zFract="0.98180359"/>
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                           y3="1.29491"
                           yFract="0.14649573"
                           z3="1.37341"
                           zFract="0.16598049"/>
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                           xFract="0.35953344"
                           y3="8.72172"
                           yFract="0.98670546"
                           z3="2.75411"
                           zFract="0.332842"/>
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                           xFract="0.52799148"
                           y3="1.47091"
                           yFract="0.16640696"
                           z3="4.18341"
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                           xFract="0.34830509"
                           y3="0.04593"
                           yFract="0.00519615"
                           z3="5.80909"
                           zFract="0.70204499"/>
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                           xFract="0.48726058"
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                           yFract="0.19005268"
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                           z3="0.1602"
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                           zFract="0.18958426"/>
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                           zFract="0.33685069"/>
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                           y3="4.71487"
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                           zFract="0.82441211"/>
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                           z3="8.26293"
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s7;s4s8;s8s9;s4s6;;s12;;;;s10s12;s13;s18;;s14s16;;s4s6s22;s6s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s12s13s18s19s30;s21s26;s8s10s14s16s26s28s32;s21s28s33;s10s12s16s17s18s28s30s34;s19s30s31s34s35;s24;s3s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40;s15s40s44s45;s22s30s40s42s45s46;s47;s30s36s48;s15s39;s15s26s28s32s34s46s50;s15s39s41s51;s30s34s36s46s47s48s51s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.786">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57301"
                           xFract="0.96988161"
                           y3="0.27961"
                           yFract="0.03163283"
                           z3="8.21955"
                           zFract="0.99335591"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63395"
                           xFract="0.184852"
                           y3="1.05206"
                           yFract="0.11902163"
                           z3="1.39681"
                           zFract="0.16880845"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.69326"
                           xFract="0.98348573"
                           y3="0.04612"
                           yFract="0.00521765"
                           z3="2.85173"
                           zFract="0.34463965"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60923"
                           xFract="0.18205538"
                           y3="1.42236"
                           yFract="0.16091441"
                           z3="4.04889"
                           zFract="0.48931983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64045"
                           xFract="0.97751123"
                           y3="0.0511"
                           yFract="0.00578104"
                           z3="5.51618"
                           zFract="0.66664599"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61648"
                           xFract="0.18287559"
                           y3="1.53819"
                           yFract="0.17401848"
                           z3="7.14826"
                           zFract="0.86388748"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04385"
                           xFract="0.00496084"
                           y3="2.90953"
                           yFract="0.32916089"
                           z3="0.06862"
                           zFract="0.00829292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4031"
                           xFract="0.15873548"
                           y3="4.12674"
                           yFract="0.46686627"
                           z3="1.53986"
                           zFract="0.18609645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0274"
                           xFract="0.00309982"
                           y3="2.73275"
                           yFract="0.30916142"
                           z3="2.84453"
                           zFract="0.34376951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44895"
                           xFract="0.16392258"
                           y3="4.38808"
                           yFract="0.49643218"
                           z3="3.93973"
                           zFract="0.47612754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10103"
                           xFract="0.01142972"
                           y3="2.65283"
                           yFract="0.30011991"
                           z3="5.65339"
                           zFract="0.6832282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76883"
                           xFract="0.20011124"
                           y3="4.35739"
                           yFract="0.49296016"
                           z3="6.9641"
                           zFract="0.84163122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26776"
                           xFract="0.03029222"
                           y3="5.7248"
                           yFract="0.64765797"
                           z3="8.12169"
                           zFract="0.98152925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29115"
                           xFract="0.14607036"
                           y3="7.56841"
                           yFract="0.85622922"
                           z3="1.32224"
                           zFract="0.15979645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.69061"
                           xFract="0.98318593"
                           y3="6.10245"
                           yFract="0.69038226"
                           z3="2.63996"
                           zFract="0.31904665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41846"
                           xFract="0.16047319"
                           y3="7.65532"
                           yFract="0.86606152"
                           z3="4.27242"
                           zFract="0.51633407"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08697"
                           xFract="0.00983909"
                           y3="5.61823"
                           yFract="0.63560149"
                           z3="5.43643"
                           zFract="0.65700797"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14616"
                           xFract="0.12966735"
                           y3="7.62244"
                           yFract="0.86234174"
                           z3="6.96948"
                           zFract="0.84228141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1480"
                           xFract="0.35613948"
                           y3="8.53766"
                           yFract="0.96588239"
                           z3="8.12032"
                           zFract="0.98136369"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57146"
                           xFract="0.51717833"
                           y3="1.29699"
                           yFract="0.14673105"
                           z3="1.37681"
                           zFract="0.16639139"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18652"
                           xFract="0.36049732"
                           y3="8.73395"
                           yFract="0.98808907"
                           z3="2.75089"
                           zFract="0.33245285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6597"
                           xFract="0.52716109"
                           y3="1.4815"
                           yFract="0.16760503"
                           z3="4.1752"
                           zFract="0.50458475"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08423"
                           xFract="0.34892505"
                           y3="0.05304"
                           yFract="0.00600052"
                           z3="5.81973"
                           zFract="0.70333086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3052"
                           xFract="0.48705581"
                           y3="1.68924"
                           yFract="0.19110707"
                           z3="6.99379"
                           zFract="0.84521934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00972"
                           xFract="0.34049559"
                           y3="3.07632"
                           yFract="0.34803018"
                           z3="0.15965"
                           zFract="0.01929415"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27441"
                           xFract="0.48357247"
                           y3="4.58307"
                           yFract="0.51849179"
                           z3="1.56363"
                           zFract="0.18896912"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17734"
                           xFract="0.35945877"
                           y3="2.71039"
                           yFract="0.30663179"
                           z3="2.78977"
                           zFract="0.33715161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.98578"
                           xFract="0.45091919"
                           y3="4.74751"
                           yFract="0.53709521"
                           z3="3.98577"
                           zFract="0.4816916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94956"
                           xFract="0.33368957"
                           y3="2.87315"
                           yFract="0.32504515"
                           z3="5.26307"
                           zFract="0.63605693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3675"
                           xFract="0.49410393"
                           y3="4.71859"
                           yFract="0.53382344"
                           z3="6.82477"
                           zFract="0.8247928"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90196"
                           xFract="0.32830448"
                           y3="6.09938"
                           yFract="0.69003494"
                           z3="8.27441"
                           zFract="0.9999859"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56511"
                           xFract="0.51645994"
                           y3="7.19793"
                           yFract="0.81431608"
                           z3="1.59502"
                           zFract="0.19276269"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.57378"
                           xFract="0.29117683"
                           y3="6.03936"
                           yFract="0.68324476"
                           z3="2.64568"
                           zFract="0.31973793"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36614"
                           xFract="0.49395007"
                           y3="7.13482"
                           yFract="0.80717632"
                           z3="4.34476"
                           zFract="0.52507656"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64815"
                           xFract="0.29959046"
                           y3="6.1199"
                           yFract="0.69235641"
                           z3="5.55165"
                           zFract="0.67093264"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66595"
                           xFract="0.52786817"
                           y3="7.11008"
                           yFract="0.80437744"
                           z3="6.8799"
                           zFract="0.83145541"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73657"
                           xFract="0.64898953"
                           y3="0.04784"
                           yFract="0.00541223"
                           z3="7.93907"
                           zFract="0.95945911"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06302"
                           xFract="0.79905345"
                           y3="1.45078"
                           yFract="0.16412962"
                           z3="1.23759"
                           zFract="0.14956626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.0198"
                           xFract="0.6810319"
                           y3="8.73477"
                           yFract="0.98818184"
                           z3="2.93703"
                           zFract="0.3549484"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26827"
                           xFract="0.82227379"
                           y3="1.66576"
                           yFract="0.18845073"
                           z3="4.23962"
                           zFract="0.51237009"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9707"
                           xFract="0.67547712"
                           y3="8.50811"
                           yFract="0.96253934"
                           z3="5.39502"
                           zFract="0.65200346"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06398"
                           xFract="0.79916205"
                           y3="1.61144"
                           yFract="0.1823054"
                           z3="6.73316"
                           zFract="0.81372147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.56176"
                           xFract="0.62921293"
                           y3="3.1171"
                           yFract="0.3526437"
                           z3="0.09551"
                           zFract="0.01154265"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6713"
                           xFract="0.86786937"
                           y3="4.38033"
                           yFract="0.49555541"
                           z3="1.32022"
                           zFract="0.15955233"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77792"
                           xFract="0.65366754"
                           y3="2.98551"
                           yFract="0.33775666"
                           z3="2.77137"
                           zFract="0.33492792"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55452"
                           xFract="0.85465782"
                           y3="4.28885"
                           yFract="0.4852061"
                           z3="3.96051"
                           zFract="0.47863886"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.77644"
                           xFract="0.6535001"
                           y3="3.29575"
                           yFract="0.37285473"
                           z3="5.3469"
                           zFract="0.64618802"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40209"
                           xFract="0.83741311"
                           y3="4.44054"
                           yFract="0.50236709"
                           z3="6.8830"
                           zFract="0.83183006"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02971"
                           xFract="0.68215304"
                           y3="5.68891"
                           yFract="0.64359766"
                           z3="8.25907"
                           zFract="0.99813202"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2583"
                           xFract="0.82114586"
                           y3="7.60827"
                           yFract="0.86073866"
                           z3="1.2025"
                           zFract="0.14532553"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05221"
                           xFract="0.68469851"
                           y3="6.01663"
                           yFract="0.68067327"
                           z3="2.93869"
                           zFract="0.35514902"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51535"
                           xFract="0.85022644"
                           y3="7.3554"
                           yFract="0.83213098"
                           z3="4.24173"
                           zFract="0.51262509"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07451"
                           xFract="0.68722135"
                           y3="5.79379"
                           yFract="0.65546294"
                           z3="5.31671"
                           zFract="0.64253947"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54209"
                           xFract="0.85325159"
                           y3="7.19859"
                           yFract="0.81439075"
                           z3="6.93761"
                           zFract="0.83842983"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s7;s4s8;s8s9;s4s6;;s12;;;;s10s12;s13;s18;;s14s16;;s4s6s22;s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s12s13s18s19s30;s21s26;s8s10s14s16s26s28s32;s21s28;s10s12s16s17s18s28s30s34;s19s30s31s34s35;s24;s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40s43;s15s40s44s45;s22s28s30s40s42s45s46;s47;s30s36s48;s15s39;s15s26s28s32s34s46s50;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.787">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5657"
                           xFract="0.96905461"
                           y3="0.27477"
                           yFract="0.03108527"
                           z3="8.21005"
                           zFract="0.99220781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64135"
                           xFract="0.18568918"
                           y3="1.05288"
                           yFract="0.1191144"
                           z3="1.38529"
                           zFract="0.16741622"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68066"
                           xFract="0.98206027"
                           y3="0.03653"
                           yFract="0.00413271"
                           z3="2.8595"
                           zFract="0.34557868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62435"
                           xFract="0.18376593"
                           y3="1.40792"
                           yFract="0.15928078"
                           z3="4.04229"
                           zFract="0.4885222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6459"
                           xFract="0.9781278"
                           y3="0.06875"
                           yFract="0.00777782"
                           z3="5.5129"
                           zFract="0.66624959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60699"
                           xFract="0.18180196"
                           y3="1.54591"
                           yFract="0.17489186"
                           z3="7.14527"
                           zFract="0.86352613"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03132"
                           xFract="0.00354329"
                           y3="2.92098"
                           yFract="0.33045626"
                           z3="0.07337"
                           zFract="0.00886697"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41002"
                           xFract="0.15951836"
                           y3="4.12361"
                           yFract="0.46651217"
                           z3="1.53673"
                           zFract="0.18571818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02812"
                           xFract="0.00318127"
                           y3="2.74346"
                           yFract="0.31037307"
                           z3="2.86002"
                           zFract="0.34564152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4455"
                           xFract="0.16353228"
                           y3="4.37269"
                           yFract="0.49469108"
                           z3="3.93502"
                           zFract="0.47555832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09199"
                           xFract="0.01040701"
                           y3="2.6530"
                           yFract="0.30013915"
                           z3="5.65337"
                           zFract="0.68322579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78092"
                           xFract="0.20147901"
                           y3="4.36631"
                           yFract="0.4939693"
                           z3="6.95989"
                           zFract="0.84112243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25289"
                           xFract="0.02860995"
                           y3="5.72682"
                           yFract="0.64788649"
                           z3="8.11562"
                           zFract="0.98079568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30148"
                           xFract="0.14723901"
                           y3="7.56843"
                           yFract="0.85623148"
                           z3="1.32186"
                           zFract="0.15975053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.67825"
                           xFract="0.98178762"
                           y3="6.10493"
                           yFract="0.69066283"
                           z3="2.64404"
                           zFract="0.31953973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43191"
                           xFract="0.16199482"
                           y3="7.64064"
                           yFract="0.86440074"
                           z3="4.26744"
                           zFract="0.51573222"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08449"
                           xFract="0.00955852"
                           y3="5.61366"
                           yFract="0.63508448"
                           z3="5.44227"
                           zFract="0.65771375"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.13523"
                           xFract="0.12843082"
                           y3="7.61425"
                           yFract="0.86141519"
                           z3="6.96856"
                           zFract="0.84217023"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15349"
                           xFract="0.35676057"
                           y3="8.53237"
                           yFract="0.96528392"
                           z3="8.11837"
                           zFract="0.98112802"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56553"
                           xFract="0.51650746"
                           y3="1.29891"
                           yFract="0.14694826"
                           z3="1.37998"
                           zFract="0.16677449"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19472"
                           xFract="0.361425"
                           y3="8.74586"
                           yFract="0.98943647"
                           z3="2.7488"
                           zFract="0.33220027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65183"
                           xFract="0.52627075"
                           y3="1.49069"
                           yFract="0.16864471"
                           z3="4.16805"
                           zFract="0.50372066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08952"
                           xFract="0.34952352"
                           y3="0.0596"
                           yFract="0.00674267"
                           z3="5.82818"
                           zFract="0.70435207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30368"
                           xFract="0.48688385"
                           y3="1.69868"
                           yFract="0.19217503"
                           z3="6.98827"
                           zFract="0.84455223"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00927"
                           xFract="0.34044468"
                           y3="3.0662"
                           yFract="0.34688528"
                           z3="0.15969"
                           zFract="0.01929899"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27965"
                           xFract="0.48416528"
                           y3="4.59396"
                           yFract="0.5197238"
                           z3="1.55819"
                           zFract="0.18831168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16594"
                           xFract="0.35816907"
                           y3="2.69889"
                           yFract="0.30533077"
                           z3="2.79135"
                           zFract="0.33734256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99967"
                           xFract="0.45249059"
                           y3="4.74647"
                           yFract="0.53697756"
                           z3="3.9833"
                           zFract="0.48139309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96108"
                           xFract="0.33499285"
                           y3="2.86621"
                           yFract="0.32426002"
                           z3="5.26161"
                           zFract="0.63588048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35579"
                           xFract="0.49277915"
                           y3="4.72095"
                           yFract="0.53409043"
                           z3="6.82745"
                           zFract="0.82511668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91212"
                           xFract="0.32945391"
                           y3="6.10762"
                           yFract="0.69096715"
                           z3="0.01192"
                           zFract="0.00144057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56512"
                           xFract="0.51646107"
                           y3="7.20172"
                           yFract="0.81474485"
                           z3="1.60511"
                           zFract="0.19398209"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.55926"
                           xFract="0.28953415"
                           y3="6.04109"
                           yFract="0.68344048"
                           z3="2.65271"
                           zFract="0.32058752"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36556"
                           xFract="0.49388445"
                           y3="7.12615"
                           yFract="0.80619547"
                           z3="4.36113"
                           zFract="0.52705492"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67463"
                           xFract="0.30258619"
                           y3="6.10681"
                           yFract="0.69087552"
                           z3="5.56288"
                           zFract="0.67228981"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.69072"
                           xFract="0.53067045"
                           y3="7.10358"
                           yFract="0.80364208"
                           z3="6.86702"
                           zFract="0.82989883"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73356"
                           xFract="0.648649"
                           y3="0.04748"
                           yFract="0.00537151"
                           z3="7.93785"
                           zFract="0.95931167"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06405"
                           xFract="0.79916997"
                           y3="1.44995"
                           yFract="0.16403572"
                           z3="1.23095"
                           zFract="0.1487638"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99819"
                           xFract="0.67858712"
                           y3="8.74814"
                           yFract="0.98969441"
                           z3="2.94362"
                           zFract="0.35574482"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25864"
                           xFract="0.82118433"
                           y3="1.66669"
                           yFract="0.18855594"
                           z3="4.23701"
                           zFract="0.51205467"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97052"
                           xFract="0.67545676"
                           y3="8.50769"
                           yFract="0.96249183"
                           z3="5.39478"
                           zFract="0.65197445"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07532"
                           xFract="0.80044497"
                           y3="1.61753"
                           yFract="0.18299437"
                           z3="6.73351"
                           zFract="0.81376377"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57712"
                           xFract="0.63095064"
                           y3="3.11643"
                           yFract="0.3525679"
                           z3="0.09292"
                           zFract="0.01122965"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66638"
                           xFract="0.86731276"
                           y3="4.38277"
                           yFract="0.49583145"
                           z3="1.32486"
                           zFract="0.16011309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77192"
                           xFract="0.65298875"
                           y3="2.98142"
                           yFract="0.33729395"
                           z3="2.75332"
                           zFract="0.33274653"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5339"
                           xFract="0.85232503"
                           y3="4.2875"
                           yFract="0.48505337"
                           z3="3.93701"
                           zFract="0.47579882"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75937"
                           xFract="0.65156894"
                           y3="3.30627"
                           yFract="0.37404488"
                           z3="5.34745"
                           zFract="0.64625449"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40211"
                           xFract="0.83741537"
                           y3="4.43345"
                           yFract="0.50156498"
                           z3="6.8756"
                           zFract="0.83093575"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03832"
                           xFract="0.68312711"
                           y3="5.69709"
                           yFract="0.64452308"
                           z3="8.26548"
                           zFract="0.99890668"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24507"
                           xFract="0.81964912"
                           y3="7.6097"
                           yFract="0.86090044"
                           z3="1.18458"
                           zFract="0.14315985"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05461"
                           xFract="0.68497003"
                           y3="6.0217"
                           yFract="0.68124685"
                           z3="2.95805"
                           zFract="0.35748873"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.53461"
                           xFract="0.85240536"
                           y3="7.33959"
                           yFract="0.83034236"
                           z3="4.25615"
                           zFract="0.51436779"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07485"
                           xFract="0.68725982"
                           y3="5.79194"
                           yFract="0.65525365"
                           z3="5.32337"
                           zFract="0.64334435"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54652"
                           xFract="0.85375276"
                           y3="7.19306"
                           yFract="0.81376513"
                           z3="6.94548"
                           zFract="0.83938094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s7;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13;s18;;s14s16;;s4s6;s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s10s12s16s17s18s28s30s34;s19s30s34s35;s24;s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40s43;s15s40s44s45;s22s28s30s40s42s45s46;s47;s30s36s48;s15s39;s15s26s28s32s34s46s50;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.788">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55922"
                           xFract="0.96832152"
                           y3="0.27011"
                           yFract="0.03055808"
                           z3="8.20002"
                           zFract="0.99099566"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64843"
                           xFract="0.18649015"
                           y3="1.05581"
                           yFract="0.11944588"
                           z3="1.37356"
                           zFract="0.16599862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66798"
                           xFract="0.98062575"
                           y3="0.02785"
                           yFract="0.00315073"
                           z3="2.86649"
                           zFract="0.34642344"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63876"
                           xFract="0.18539617"
                           y3="1.39205"
                           yFract="0.15748537"
                           z3="4.0362"
                           zFract="0.48778621"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6518"
                           xFract="0.97879528"
                           y3="0.08812"
                           yFract="0.00996919"
                           z3="5.51022"
                           zFract="0.6659257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59798"
                           xFract="0.18078264"
                           y3="1.55291"
                           yFract="0.17568379"
                           z3="7.14175"
                           zFract="0.86310073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01883"
                           xFract="0.00213028"
                           y3="2.93101"
                           yFract="0.33159097"
                           z3="0.07687"
                           zFract="0.00928996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41751"
                           xFract="0.16036571"
                           y3="4.12199"
                           yFract="0.4663289"
                           z3="1.5333"
                           zFract="0.18530365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02884"
                           xFract="0.00326273"
                           y3="2.75283"
                           yFract="0.31143311"
                           z3="2.87409"
                           zFract="0.34734192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44215"
                           xFract="0.16315329"
                           y3="4.35691"
                           yFract="0.49290586"
                           z3="3.93132"
                           zFract="0.47511116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08369"
                           xFract="0.00946802"
                           y3="2.65475"
                           yFract="0.30033713"
                           z3="5.65291"
                           zFract="0.68317019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79215"
                           xFract="0.20274948"
                           y3="4.37432"
                           yFract="0.49487549"
                           z3="6.95465"
                           zFract="0.84048916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23774"
                           xFract="0.026896"
                           y3="5.72891"
                           yFract="0.64812294"
                           z3="8.11085"
                           zFract="0.98021921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31148"
                           xFract="0.14837033"
                           y3="7.56809"
                           yFract="0.85619302"
                           z3="1.32094"
                           zFract="0.15963934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.66715"
                           xFract="0.98053185"
                           y3="6.10703"
                           yFract="0.6909004"
                           z3="2.64794"
                           zFract="0.32001105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44527"
                           xFract="0.16350626"
                           y3="7.62583"
                           yFract="0.86272526"
                           z3="4.26192"
                           zFract="0.51506511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08248"
                           xFract="0.00933113"
                           y3="5.61009"
                           yFract="0.6346806"
                           z3="5.4485"
                           zFract="0.65846667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1258"
                           xFract="0.12736398"
                           y3="7.60571"
                           yFract="0.86044904"
                           z3="6.96727"
                           zFract="0.84201433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15908"
                           xFract="0.35739298"
                           y3="8.52775"
                           yFract="0.96476125"
                           z3="8.11808"
                           zFract="0.98109298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5592"
                           xFract="0.51579133"
                           y3="1.3007"
                           yFract="0.14715077"
                           z3="1.38273"
                           zFract="0.16710684"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20254"
                           xFract="0.3623097"
                           y3="8.7573"
                           yFract="0.9907307"
                           z3="2.7479"
                           zFract="0.3320915"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64353"
                           xFract="0.52533175"
                           y3="1.49845"
                           yFract="0.16952262"
                           z3="4.16205"
                           zFract="0.50299554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09456"
                           xFract="0.3500937"
                           y3="0.06552"
                           yFract="0.00741241"
                           z3="5.83438"
                           zFract="0.70510136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30257"
                           xFract="0.48675827"
                           y3="1.70818"
                           yFract="0.19324979"
                           z3="6.98178"
                           zFract="0.8437679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00941"
                           xFract="0.34046052"
                           y3="3.05539"
                           yFract="0.34566232"
                           z3="0.16033"
                           zFract="0.01937633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28516"
                           xFract="0.48478864"
                           y3="4.60543"
                           yFract="0.52102142"
                           z3="1.55243"
                           zFract="0.18761557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15393"
                           xFract="0.35681035"
                           y3="2.68825"
                           yFract="0.30412705"
                           z3="2.79189"
                           zFract="0.33740782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01471"
                           xFract="0.4541921"
                           y3="4.74445"
                           yFract="0.53674903"
                           z3="3.98165"
                           zFract="0.48119369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97278"
                           xFract="0.33631649"
                           y3="2.86013"
                           yFract="0.32357217"
                           z3="5.2616"
                           zFract="0.63587927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34353"
                           xFract="0.49139216"
                           y3="4.72189"
                           yFract="0.53419677"
                           z3="6.8298"
                           zFract="0.82540069"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9217"
                           xFract="0.33053771"
                           y3="6.11537"
                           yFract="0.69184393"
                           z3="0.02439"
                           zFract="0.0029476"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56514"
                           xFract="0.51646333"
                           y3="7.20561"
                           yFract="0.81518494"
                           z3="1.61374"
                           zFract="0.19502505"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.5449"
                           xFract="0.28790958"
                           y3="6.04376"
                           yFract="0.68374254"
                           z3="2.65955"
                           zFract="0.32141415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36432"
                           xFract="0.49374417"
                           y3="7.11885"
                           yFract="0.80536961"
                           z3="4.3759"
                           zFract="0.52883992"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70047"
                           xFract="0.30550952"
                           y3="6.09335"
                           yFract="0.68935276"
                           z3="5.57486"
                           zFract="0.67373763"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.71459"
                           xFract="0.53337091"
                           y3="7.09715"
                           yFract="0.80291464"
                           z3="6.85391"
                           zFract="0.82831445"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73125"
                           xFract="0.64838767"
                           y3="0.04652"
                           yFract="0.0052629"
                           z3="7.93742"
                           zFract="0.9592597"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06527"
                           xFract="0.79930799"
                           y3="1.44995"
                           yFract="0.16403572"
                           z3="1.22531"
                           zFract="0.14808219"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97643"
                           xFract="0.67612537"
                           y3="8.76136"
                           yFract="0.99119002"
                           z3="2.94978"
                           zFract="0.35648927"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24833"
                           xFract="0.82001793"
                           y3="1.66693"
                           yFract="0.18858309"
                           z3="4.23417"
                           zFract="0.51171144"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96993"
                           xFract="0.67539001"
                           y3="8.50928"
                           yFract="0.96267171"
                           z3="5.39594"
                           zFract="0.65211464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08612"
                           xFract="0.8016668"
                           y3="1.62419"
                           yFract="0.18374783"
                           z3="6.7344"
                           zFract="0.81387133"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.59383"
                           xFract="0.63284107"
                           y3="3.11653"
                           yFract="0.35257921"
                           z3="0.09025"
                           zFract="0.01090697"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.65963"
                           xFract="0.86654912"
                           y3="4.38536"
                           yFract="0.49612447"
                           z3="1.33036"
                           zFract="0.16077778"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76638"
                           xFract="0.65236199"
                           y3="2.97852"
                           yFract="0.33696587"
                           z3="2.73468"
                           zFract="0.33049383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51316"
                           xFract="0.84997868"
                           y3="4.28646"
                           yFract="0.48493571"
                           z3="3.91424"
                           zFract="0.473047"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7419"
                           xFract="0.64959252"
                           y3="3.31659"
                           yFract="0.3752124"
                           z3="5.34843"
                           zFract="0.64637292"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40242"
                           xFract="0.83745044"
                           y3="4.42487"
                           yFract="0.50059431"
                           z3="6.86815"
                           zFract="0.83003539"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04662"
                           xFract="0.6840661"
                           y3="5.70582"
                           yFract="0.64551072"
                           z3="8.27336"
                           zFract="0.999859"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.23181"
                           xFract="0.81814899"
                           y3="7.6100"
                           yFract="0.86093438"
                           z3="1.16705"
                           zFract="0.1410413"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05728"
                           xFract="0.68527209"
                           y3="6.02556"
                           yFract="0.68168354"
                           z3="2.97585"
                           zFract="0.35963991"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.55455"
                           xFract="0.85466121"
                           y3="7.32289"
                           yFract="0.82845306"
                           z3="4.27023"
                           zFract="0.5160694"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0754"
                           xFract="0.68732204"
                           y3="5.78941"
                           yFract="0.65496742"
                           z3="5.33114"
                           zFract="0.64428338"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5500"
                           xFract="0.85414646"
                           y3="7.18757"
                           yFract="0.81314404"
                           z3="6.95297"
                           zFract="0.84028613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s7;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13;s18;;s14s16;;s4s6;s23;s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s17s18s28s30s34;s19s30s34s35;s24;s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40s43;s15s40s44s45;s22s28s30s40s42s45s46;s47;s30s36s48;s15s39;s15s26s28s32s34s46s50;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.789">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55366"
                           xFract="0.9676925"
                           y3="0.2657"
                           yFract="0.03005917"
                           z3="8.18954"
                           zFract="0.98972912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65507"
                           xFract="0.18724135"
                           y3="1.06077"
                           yFract="0.12000701"
                           z3="1.36166"
                           zFract="0.16456047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65533"
                           xFract="0.97919463"
                           y3="0.0201"
                           yFract="0.00227395"
                           z3="2.87262"
                           zFract="0.34716427"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65225"
                           xFract="0.18692232"
                           y3="1.37485"
                           yFract="0.1555395"
                           z3="4.03073"
                           zFract="0.48712514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65819"
                           xFract="0.97951819"
                           y3="0.10896"
                           yFract="0.01232686"
                           z3="5.50806"
                           zFract="0.66566466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58947"
                           xFract="0.17981989"
                           y3="1.55917"
                           yFract="0.17639199"
                           z3="7.13772"
                           zFract="0.86261369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00649"
                           xFract="0.00073423"
                           y3="2.93957"
                           yFract="0.33255938"
                           z3="0.07909"
                           zFract="0.00955825"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42547"
                           xFract="0.16126625"
                           y3="4.12187"
                           yFract="0.46631532"
                           z3="1.52955"
                           zFract="0.18485045"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02962"
                           xFract="0.00335097"
                           y3="2.76067"
                           yFract="0.31232007"
                           z3="2.88665"
                           zFract="0.34885983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43897"
                           xFract="0.16279353"
                           y3="4.34091"
                           yFract="0.49109575"
                           z3="3.92874"
                           zFract="0.47479936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07624"
                           xFract="0.00862518"
                           y3="2.65811"
                           yFract="0.30071725"
                           z3="5.65188"
                           zFract="0.68304572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8024"
                           xFract="0.20390908"
                           y3="4.38137"
                           yFract="0.49567307"
                           z3="6.9486"
                           zFract="0.839758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22249"
                           xFract="0.02517073"
                           y3="5.73094"
                           yFract="0.6483526"
                           z3="8.10746"
                           zFract="0.97980952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3210"
                           xFract="0.14944735"
                           y3="7.56745"
                           yFract="0.85612061"
                           z3="1.31949"
                           zFract="0.15946411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.65741"
                           xFract="0.97942995"
                           y3="6.10876"
                           yFract="0.69109612"
                           z3="2.65151"
                           zFract="0.3204425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45844"
                           xFract="0.16499621"
                           y3="7.61098"
                           yFract="0.86104525"
                           z3="4.25601"
                           zFract="0.51435087"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08104"
                           xFract="0.00916822"
                           y3="5.60738"
                           yFract="0.63437401"
                           z3="5.45501"
                           zFract="0.65925342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11801"
                           xFract="0.12648269"
                           y3="7.59689"
                           yFract="0.85945122"
                           z3="6.96555"
                           zFract="0.84180646"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16478"
                           xFract="0.35803783"
                           y3="8.52383"
                           yFract="0.96431778"
                           z3="8.11935"
                           zFract="0.98124646"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55256"
                           xFract="0.51504013"
                           y3="1.30241"
                           yFract="0.14734422"
                           z3="1.3849"
                           zFract="0.16736909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20992"
                           xFract="0.36314461"
                           y3="8.76813"
                           yFract="0.99195592"
                           z3="2.74821"
                           zFract="0.33212897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63493"
                           xFract="0.52435881"
                           y3="1.50477"
                           yFract="0.17023761"
                           z3="4.15728"
                           zFract="0.50241907"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09929"
                           xFract="0.35062882"
                           y3="0.07074"
                           yFract="0.00800296"
                           z3="5.8383"
                           zFract="0.7055751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30199"
                           xFract="0.48669265"
                           y3="1.71769"
                           yFract="0.19432567"
                           z3="6.97443"
                           zFract="0.84287963"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01015"
                           xFract="0.34054423"
                           y3="3.04401"
                           yFract="0.34437488"
                           z3="0.16159"
                           zFract="0.01952861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29086"
                           xFract="0.48543349"
                           y3="4.61736"
                           yFract="0.52237109"
                           z3="1.54639"
                           zFract="0.18688561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1414"
                           xFract="0.35539281"
                           y3="2.67871"
                           yFract="0.30304777"
                           z3="2.79128"
                           zFract="0.3373341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.03073"
                           xFract="0.45600447"
                           y3="4.74143"
                           yFract="0.53640737"
                           z3="3.9807"
                           zFract="0.48107888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98447"
                           xFract="0.337639"
                           y3="2.85501"
                           yFract="0.32299294"
                           z3="5.26302"
                           zFract="0.63605088"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33091"
                           xFract="0.48996443"
                           y3="4.72138"
                           yFract="0.53413907"
                           z3="6.83197"
                           zFract="0.82566294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93068"
                           xFract="0.33155364"
                           y3="6.12258"
                           yFract="0.69265961"
                           z3="0.0372"
                           zFract="0.00449573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5652"
                           xFract="0.51647012"
                           y3="7.20954"
                           yFract="0.81562955"
                           z3="1.62093"
                           zFract="0.19589398"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.53091"
                           xFract="0.28632686"
                           y3="6.0472"
                           yFract="0.68413172"
                           z3="2.66622"
                           zFract="0.32222024"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36245"
                           xFract="0.49353261"
                           y3="7.11306"
                           yFract="0.80471457"
                           z3="4.38888"
                           zFract="0.53040859"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7254"
                           xFract="0.3083299"
                           y3="6.07968"
                           yFract="0.68780624"
                           z3="5.58749"
                           zFract="0.675264"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.73738"
                           xFract="0.53594919"
                           y3="7.09084"
                           yFract="0.80220078"
                           z3="6.84084"
                           zFract="0.8267349"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72958"
                           xFract="0.64819874"
                           y3="0.0451"
                           yFract="0.00510225"
                           z3="7.93769"
                           zFract="0.95929233"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06667"
                           xFract="0.79946638"
                           y3="1.45073"
                           yFract="0.16412396"
                           z3="1.22071"
                           zFract="0.14752626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9548"
                           xFract="0.67367832"
                           y3="8.77419"
                           yFract="0.9926415"
                           z3="2.95546"
                           zFract="0.35717572"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23737"
                           xFract="0.81877801"
                           y3="1.66657"
                           yFract="0.18854237"
                           z3="4.23112"
                           zFract="0.51134284"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96912"
                           xFract="0.67529837"
                           y3="8.51287"
                           yFract="0.96307785"
                           z3="5.39837"
                           zFract="0.65240831"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0962"
                           xFract="0.80280717"
                           y3="1.63136"
                           yFract="0.18455899"
                           z3="6.73587"
                           zFract="0.81404898"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.61173"
                           xFract="0.63486613"
                           y3="3.11738"
                           yFract="0.35267538"
                           z3="0.08748"
                           zFract="0.01057221"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6511"
                           xFract="0.8655841"
                           y3="4.38812"
                           yFract="0.49643671"
                           z3="1.33672"
                           zFract="0.1615464"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76131"
                           xFract="0.65178842"
                           y3="2.97679"
                           yFract="0.33677015"
                           z3="2.71554"
                           zFract="0.32818071"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49238"
                           xFract="0.84762779"
                           y3="4.28578"
                           yFract="0.48485878"
                           z3="3.89244"
                           zFract="0.47041241"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72415"
                           xFract="0.64758443"
                           y3="3.32657"
                           yFract="0.37634146"
                           z3="5.3498"
                           zFract="0.64653849"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40292"
                           xFract="0.83750701"
                           y3="4.41485"
                           yFract="0.49946073"
                           z3="6.86075"
                           zFract="0.82914108"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05455"
                           xFract="0.68496324"
                           y3="5.71493"
                           yFract="0.64654135"
                           z3="0.00806"
                           zFract="0.00097407"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.21856"
                           xFract="0.81665"
                           y3="7.60925"
                           yFract="0.86084953"
                           z3="1.15018"
                           zFract="0.13900251"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06015"
                           xFract="0.68559678"
                           y3="6.02835"
                           yFract="0.68199918"
                           z3="2.99193"
                           zFract="0.36158322"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.57491"
                           xFract="0.85696458"
                           y3="7.30565"
                           yFract="0.82650266"
                           z3="4.28413"
                           zFract="0.51774925"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07621"
                           xFract="0.68741368"
                           y3="5.78617"
                           yFract="0.65460088"
                           z3="5.33997"
                           zFract="0.64535051"/>
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                           id="a54"
                           x3="7.55243"
                           xFract="0.85442137"
                           y3="7.18222"
                           yFract="0.81253878"
                           z3="6.9599"
                           zFract="0.84112364"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s1s3;;;s7;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13;s18;;s14s16;;s4s6;s23;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s17s18s28s30s34;s19s30s34s35;s24;s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s15;s20s22s26s27s38s40s43;s15s40s44s45;s22s28s30s40s42s45s46;s47;s26s32s43s44;s15s39s49;s15s26s28s32s34s46s50;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.790">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54908"
                           xFract="0.96717436"
                           y3="0.26156"
                           yFract="0.0295908"
                           z3="8.1787"
                           zFract="0.98841907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66119"
                           xFract="0.18793372"
                           y3="1.06763"
                           yFract="0.1207831"
                           z3="1.34965"
                           zFract="0.16310903"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64278"
                           xFract="0.97777483"
                           y3="0.01329"
                           yFract="0.00150352"
                           z3="2.87783"
                           zFract="0.34779391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66468"
                           xFract="0.18832855"
                           y3="1.35642"
                           yFract="0.15345448"
                           z3="4.02599"
                           zFract="0.4865523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66509"
                           xFract="0.9802988"
                           y3="0.13101"
                           yFract="0.01482142"
                           z3="5.50639"
                           zFract="0.66546284"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58147"
                           xFract="0.17891483"
                           y3="1.56468"
                           yFract="0.17701535"
                           z3="7.13319"
                           zFract="0.86206623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.83363"
                           xFract="0.99936606"
                           y3="2.94663"
                           yFract="0.33335809"
                           z3="0.08002"
                           zFract="0.00967064"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4338"
                           xFract="0.16220863"
                           y3="4.12323"
                           yFract="0.46646918"
                           z3="1.52549"
                           zFract="0.18435979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03049"
                           xFract="0.00344939"
                           y3="2.76683"
                           yFract="0.31301696"
                           z3="2.89761"
                           zFract="0.35018438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43608"
                           xFract="0.16246658"
                           y3="4.32488"
                           yFract="0.48928224"
                           z3="3.92739"
                           zFract="0.47463621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06972"
                           xFract="0.00788756"
                           y3="2.66313"
                           yFract="0.30128517"
                           z3="5.65017"
                           zFract="0.68283906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81154"
                           xFract="0.20494311"
                           y3="4.38737"
                           yFract="0.49635186"
                           z3="6.94191"
                           zFract="0.8389495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20728"
                           xFract="0.02345"
                           y3="5.73275"
                           yFract="0.64855737"
                           z3="8.10552"
                           zFract="0.97957506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32994"
                           xFract="0.15045875"
                           y3="7.56659"
                           yFract="0.85602332"
                           z3="1.31756"
                           zFract="0.15923086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64915"
                           xFract="0.97849548"
                           y3="6.11011"
                           yFract="0.69124885"
                           z3="2.65457"
                           zFract="0.32081231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47134"
                           xFract="0.16645561"
                           y3="7.59619"
                           yFract="0.85937203"
                           z3="4.24987"
                           zFract="0.51360883"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08024"
                           xFract="0.00907771"
                           y3="5.60538"
                           yFract="0.63414775"
                           z3="5.46168"
                           zFract="0.66005951"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11197"
                           xFract="0.12579937"
                           y3="7.58788"
                           yFract="0.8584319"
                           z3="6.96333"
                           zFract="0.84153817"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17057"
                           xFract="0.35869287"
                           y3="8.52062"
                           yFract="0.96395462"
                           z3="8.12207"
                           zFract="0.98157518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5457"
                           xFract="0.51426405"
                           y3="1.30409"
                           yFract="0.14753429"
                           z3="1.38632"
                           zFract="0.1675407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21678"
                           xFract="0.3639207"
                           y3="8.7782"
                           yFract="0.99309516"
                           z3="2.74976"
                           zFract="0.33231629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62612"
                           xFract="0.52336212"
                           y3="1.50968"
                           yFract="0.17079309"
                           z3="4.1538"
                           zFract="0.5019985"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10366"
                           xFract="0.35112321"
                           y3="0.0752"
                           yFract="0.00850753"
                           z3="5.83995"
                           zFract="0.70577451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30205"
                           xFract="0.48669944"
                           y3="1.72715"
                           yFract="0.1953959"
                           z3="6.96635"
                           zFract="0.84190314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01151"
                           xFract="0.34069809"
                           y3="3.03217"
                           yFract="0.3430354"
                           z3="0.16346"
                           zFract="0.0197546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29668"
                           xFract="0.48609192"
                           y3="4.62964"
                           yFract="0.52376035"
                           z3="1.5401"
                           zFract="0.18612545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12844"
                           xFract="0.35392662"
                           y3="2.67045"
                           yFract="0.3021133"
                           z3="2.78946"
                           zFract="0.33711415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04753"
                           xFract="0.45790509"
                           y3="4.73741"
                           yFract="0.53595258"
                           z3="3.98031"
                           zFract="0.48103174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9960"
                           xFract="0.33894342"
                           y3="2.8509"
                           yFract="0.32252797"
                           z3="5.26578"
                           zFract="0.63638444"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31816"
                           xFract="0.488522"
                           y3="4.71937"
                           yFract="0.53391168"
                           z3="6.83413"
                           zFract="0.82592398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93903"
                           xFract="0.33249829"
                           y3="6.12918"
                           yFract="0.69340628"
                           z3="0.05024"
                           zFract="0.00607165"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56533"
                           xFract="0.51648483"
                           y3="7.21344"
                           yFract="0.81607076"
                           z3="1.62673"
                           zFract="0.19659493"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.51745"
                           xFract="0.28480411"
                           y3="6.05122"
                           yFract="0.68458651"
                           z3="2.67276"
                           zFract="0.32301062"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36001"
                           xFract="0.49325657"
                           y3="7.10891"
                           yFract="0.80424507"
                           z3="4.3999"
                           zFract="0.53174038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74911"
                           xFract="0.31101226"
                           y3="6.06595"
                           yFract="0.68625294"
                           z3="5.60065"
                           zFract="0.67685443"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.75887"
                           xFract="0.53838039"
                           y3="7.08471"
                           yFract="0.80150728"
                           z3="6.82806"
                           zFract="0.8251904"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72849"
                           xFract="0.64807542"
                           y3="0.04335"
                           yFract="0.00490427"
                           z3="7.93861"
                           zFract="0.95940352"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06825"
                           xFract="0.79964513"
                           y3="1.45222"
                           yFract="0.16429253"
                           z3="1.2172"
                           zFract="0.14710207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93356"
                           xFract="0.6712754"
                           y3="8.78643"
                           yFract="0.99402624"
                           z3="2.96063"
                           zFract="0.35780053"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22575"
                           xFract="0.81746341"
                           y3="1.66569"
                           yFract="0.18844281"
                           z3="4.22788"
                           zFract="0.51095128"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96825"
                           xFract="0.67519995"
                           y3="8.51842"
                           yFract="0.96370573"
                           z3="5.40188"
                           zFract="0.65283251"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10543"
                           xFract="0.80385137"
                           y3="1.63901"
                           yFract="0.18542445"
                           z3="6.73793"
                           zFract="0.81429794"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63063"
                           xFract="0.63700433"
                           y3="3.11899"
                           yFract="0.35285752"
                           z3="0.08458"
                           zFract="0.01022173"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64087"
                           xFract="0.86442676"
                           y3="4.39104"
                           yFract="0.49676706"
                           z3="1.34391"
                           zFract="0.16241533"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75668"
                           xFract="0.65126461"
                           y3="2.97618"
                           yFract="0.33670114"
                           z3="2.69603"
                           zFract="0.32582287"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47165"
                           xFract="0.84528257"
                           y3="4.28545"
                           yFract="0.48482145"
                           z3="3.87185"
                           zFract="0.46792405"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.70626"
                           xFract="0.6455605"
                           y3="3.3361"
                           yFract="0.3774196"
                           z3="5.35151"
                           zFract="0.64674515"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40351"
                           xFract="0.83757376"
                           y3="4.40346"
                           yFract="0.49817215"
                           z3="6.85348"
                           zFract="0.82826248"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06206"
                           xFract="0.68581286"
                           y3="5.72423"
                           yFract="0.64759348"
                           z3="0.01849"
                           zFract="0.00223457"/>
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                           id="a50"
                           x3="7.20537"
                           xFract="0.81515778"
                           y3="7.60753"
                           yFract="0.86065494"
                           z3="1.13424"
                           zFract="0.13707612"/>
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                           id="a51"
                           x3="6.06311"
                           xFract="0.68593165"
                           y3="6.03023"
                           yFract="0.68221187"
                           z3="3.00614"
                           zFract="0.36330054"/>
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                           id="a52"
                           x3="7.59544"
                           xFract="0.85928718"
                           y3="7.28818"
                           yFract="0.82452624"
                           z3="4.29801"
                           zFract="0.51942669"/>
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                           id="a53"
                           x3="6.07739"
                           xFract="0.68754717"
                           y3="5.78218"
                           yFract="0.65414948"
                           z3="5.3498"
                           zFract="0.64653849"/>
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                           id="a54"
                           x3="7.55376"
                           xFract="0.85457184"
                           y3="7.17713"
                           yFract="0.81196294"
                           z3="6.96608"
                           zFract="0.84187051"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13;s18;;s14s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s7s15;s20s22s26s27s38s40s43;s15s40s44s45;s22s24s28s30s40s42s45s46;s47;s26s32s43s44;s15s39s49;s15s26s28s32s34s46;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.791">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5455"
                           xFract="0.96676935"
                           y3="0.25773"
                           yFract="0.02915751"
                           z3="8.1676"
                           zFract="0.98707761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6667"
                           xFract="0.18855707"
                           y3="1.07627"
                           yFract="0.12176056"
                           z3="1.33759"
                           zFract="0.16165154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63042"
                           xFract="0.97637651"
                           y3="0.00741"
                           yFract="0.00083831"
                           z3="2.88206"
                           zFract="0.34830512"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67591"
                           xFract="0.18959902"
                           y3="1.33687"
                           yFract="0.15124275"
                           z3="4.02207"
                           zFract="0.48607856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67252"
                           xFract="0.98113937"
                           y3="0.1540"
                           yFract="0.01742233"
                           z3="5.50513"
                           zFract="0.66531056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5740"
                           xFract="0.17806974"
                           y3="1.5694"
                           yFract="0.17754933"
                           z3="7.12817"
                           zFract="0.86145955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82189"
                           xFract="0.9980379"
                           y3="2.95219"
                           yFract="0.3339871"
                           z3="0.0797"
                           zFract="0.00963197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44239"
                           xFract="0.16318044"
                           y3="4.12603"
                           yFract="0.46678595"
                           z3="1.5211"
                           zFract="0.18382925"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03146"
                           xFract="0.00355913"
                           y3="2.77117"
                           yFract="0.31350795"
                           z3="2.90691"
                           zFract="0.35130831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43356"
                           xFract="0.16218148"
                           y3="4.30899"
                           yFract="0.48748458"
                           z3="3.92737"
                           zFract="0.4746338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0642"
                           xFract="0.00726307"
                           y3="2.66981"
                           yFract="0.3020409"
                           z3="5.6477"
                           zFract="0.68254055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81946"
                           xFract="0.20583911"
                           y3="4.39227"
                           yFract="0.49690621"
                           z3="6.9348"
                           zFract="0.83809023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19227"
                           xFract="0.02175189"
                           y3="5.73419"
                           yFract="0.64872028"
                           z3="8.10508"
                           zFract="0.97952189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33816"
                           xFract="0.15138869"
                           y3="7.56561"
                           yFract="0.85591245"
                           z3="1.31517"
                           zFract="0.15894202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.64247"
                           xFract="0.97773976"
                           y3="6.11107"
                           yFract="0.69135746"
                           z3="2.65699"
                           zFract="0.32110477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48385"
                           xFract="0.16787089"
                           y3="7.58157"
                           yFract="0.85771804"
                           z3="4.24366"
                           zFract="0.51285834"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08016"
                           xFract="0.00906866"
                           y3="5.60396"
                           yFract="0.6339871"
                           z3="5.46844"
                           zFract="0.66087647"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10778"
                           xFract="0.12532535"
                           y3="7.57874"
                           yFract="0.85739787"
                           z3="6.96057"
                           zFract="0.84120461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17647"
                           xFract="0.35936034"
                           y3="8.51815"
                           yFract="0.96367519"
                           z3="8.12611"
                           zFract="0.98206342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53871"
                           xFract="0.51347326"
                           y3="1.30577"
                           yFract="0.14772435"
                           z3="1.38683"
                           zFract="0.16760234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22307"
                           xFract="0.3646323"
                           y3="8.7874"
                           yFract="0.99413597"
                           z3="2.75249"
                           zFract="0.33264622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61721"
                           xFract="0.52235412"
                           y3="1.51326"
                           yFract="0.1711981"
                           z3="4.15162"
                           zFract="0.50173504"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10765"
                           xFract="0.3515746"
                           y3="0.07884"
                           yFract="0.00891933"
                           z3="5.8394"
                           zFract="0.70570804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30289"
                           xFract="0.48679447"
                           y3="1.73648"
                           yFract="0.19645142"
                           z3="6.95767"
                           zFract="0.84085414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01348"
                           xFract="0.34092096"
                           y3="3.01999"
                           yFract="0.34165745"
                           z3="0.16593"
                           zFract="0.02005311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30256"
                           xFract="0.48675714"
                           y3="4.64216"
                           yFract="0.52517676"
                           z3="1.5336"
                           zFract="0.18533991"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11513"
                           xFract="0.35242083"
                           y3="2.66364"
                           yFract="0.30134287"
                           z3="2.78639"
                           zFract="0.33674313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06494"
                           xFract="0.45987472"
                           y3="4.73245"
                           yFract="0.53539145"
                           z3="3.98035"
                           zFract="0.48103658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00717"
                           xFract="0.3402071"
                           y3="2.84786"
                           yFract="0.32218404"
                           z3="5.26981"
                           zFract="0.63687147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30547"
                           xFract="0.48708635"
                           y3="4.71582"
                           yFract="0.53351006"
                           z3="6.83646"
                           zFract="0.82620557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.94672"
                           xFract="0.33336827"
                           y3="6.13514"
                           yFract="0.69408054"
                           z3="0.06337"
                           zFract="0.00765844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56555"
                           xFract="0.51650972"
                           y3="7.21726"
                           yFract="0.81650292"
                           z3="1.63122"
                           zFract="0.19713756"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.50471"
                           xFract="0.28336281"
                           y3="6.05563"
                           yFract="0.68508542"
                           z3="2.6792"
                           zFract="0.32378891"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35706"
                           xFract="0.49292283"
                           y3="7.10648"
                           yFract="0.80397016"
                           z3="4.40882"
                           zFract="0.53281839"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7714"
                           xFract="0.31353397"
                           y3="6.05234"
                           yFract="0.68471322"
                           z3="5.61418"
                           zFract="0.67848956"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.77889"
                           xFract="0.54064529"
                           y3="7.07883"
                           yFract="0.80084206"
                           z3="6.81585"
                           zFract="0.82371479"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72793"
                           xFract="0.64801207"
                           y3="0.04141"
                           yFract="0.0046848"
                           z3="7.94011"
                           zFract="0.9595848"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07005"
                           xFract="0.79984877"
                           y3="1.45432"
                           yFract="0.1645301"
                           z3="1.21479"
                           zFract="0.14681081"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91292"
                           xFract="0.66894036"
                           y3="8.79791"
                           yFract="0.99532499"
                           z3="2.96523"
                           zFract="0.35835645"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21351"
                           xFract="0.81607868"
                           y3="1.66439"
                           yFract="0.18829574"
                           z3="4.22447"
                           zFract="0.51053917"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96752"
                           xFract="0.67511736"
                           y3="8.52588"
                           yFract="0.9645497"
                           z3="5.40632"
                           zFract="0.65336909"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11365"
                           xFract="0.80478132"
                           y3="1.64708"
                           yFract="0.18633742"
                           z3="6.74057"
                           zFract="0.81461699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65038"
                           xFract="0.63923869"
                           y3="3.12134"
                           yFract="0.35312338"
                           z3="0.08153"
                           zFract="0.00985313"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6290"
                           xFract="0.86308389"
                           y3="4.39407"
                           yFract="0.49710985"
                           z3="1.3519"
                           zFract="0.16338095"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75244"
                           xFract="0.65078494"
                           y3="2.97664"
                           yFract="0.33675318"
                           z3="2.67628"
                           zFract="0.32343602"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45104"
                           xFract="0.84295092"
                           y3="4.28545"
                           yFract="0.48482145"
                           z3="3.85267"
                           zFract="0.46560609"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.68834"
                           xFract="0.64353318"
                           y3="3.34505"
                           yFract="0.37843213"
                           z3="5.35352"
                           zFract="0.64698806"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40411"
                           xFract="0.83764163"
                           y3="4.3908"
                           yFract="0.4967399"
                           z3="6.84643"
                           zFract="0.82741047"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06907"
                           xFract="0.68660591"
                           y3="5.73356"
                           yFract="0.648649"
                           z3="0.02995"
                           zFract="0.00361954"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19231"
                           xFract="0.81368028"
                           y3="7.60495"
                           yFract="0.86036306"
                           z3="1.11944"
                           zFract="0.1352875"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06607"
                           xFract="0.68626652"
                           y3="6.03139"
                           yFract="0.6823431"
                           z3="3.01839"
                           zFract="0.36478099"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6159"
                           xFract="0.86160186"
                           y3="7.27081"
                           yFract="0.82256114"
                           z3="4.31208"
                           zFract="0.52112709"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07899"
                           xFract="0.68772818"
                           y3="5.77744"
                           yFract="0.65361323"
                           z3="5.36053"
                           zFract="0.64783524"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.55391"
                           xFract="0.85458881"
                           y3="7.17242"
                           yFract="0.81143009"
                           z3="6.97133"
                           zFract="0.84250499"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13s17;s18;;s14s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s7s15s43;s20s22s26s27s38s40s43;s15s40s44s45;s22s24s28s30s40s42s46;s47;s26s32s43s44;s15s39s49;s15s28s32s34s46;s15s39s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.792">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54295"
                           xFract="0.96648086"
                           y3="0.25422"
                           yFract="0.02876041"
                           z3="8.15633"
                           zFract="0.9857156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67154"
                           xFract="0.18910463"
                           y3="1.08653"
                           yFract="0.12292129"
                           z3="1.32553"
                           zFract="0.16019406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61828"
                           xFract="0.97500309"
                           y3="0.00243"
                           yFract="0.00027491"
                           z3="2.88529"
                           zFract="0.34869547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68582"
                           xFract="0.19072016"
                           y3="1.31635"
                           yFract="0.14892128"
                           z3="4.01907"
                           zFract="0.485716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68049"
                           xFract="0.98204103"
                           y3="0.17766"
                           yFract="0.02009903"
                           z3="5.50423"
                           zFract="0.6652018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56709"
                           xFract="0.177288"
                           y3="1.57335"
                           yFract="0.1779962"
                           z3="7.12268"
                           zFract="0.86079606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81058"
                           xFract="0.99675837"
                           y3="2.9563"
                           yFract="0.33445208"
                           z3="0.07818"
                           zFract="0.00944827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45114"
                           xFract="0.16417034"
                           y3="4.13023"
                           yFract="0.4672611"
                           z3="1.51638"
                           zFract="0.18325882"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0325"
                           xFract="0.00367679"
                           y3="2.77359"
                           yFract="0.31378173"
                           z3="2.9145"
                           zFract="0.35222558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43152"
                           xFract="0.16195069"
                           y3="4.29339"
                           yFract="0.48571972"
                           z3="3.92873"
                           zFract="0.47479815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05972"
                           xFract="0.00675624"
                           y3="2.67819"
                           yFract="0.30298894"
                           z3="5.64436"
                           zFract="0.6821369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82603"
                           xFract="0.20658239"
                           y3="4.39598"
                           yFract="0.49732593"
                           z3="6.92749"
                           zFract="0.8372068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17756"
                           xFract="0.02008771"
                           y3="5.73514"
                           yFract="0.64882775"
                           z3="8.10618"
                           zFract="0.97965483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34557"
                           xFract="0.152227"
                           y3="7.56463"
                           yFract="0.85580158"
                           z3="1.31234"
                           zFract="0.15860001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63743"
                           xFract="0.97716957"
                           y3="6.11164"
                           yFract="0.69142194"
                           z3="2.65861"
                           zFract="0.32130055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49588"
                           xFract="0.16923187"
                           y3="7.56725"
                           yFract="0.85609799"
                           z3="4.23755"
                           zFract="0.51211993"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08086"
                           xFract="0.00914785"
                           y3="5.60295"
                           yFract="0.63387284"
                           z3="5.47523"
                           zFract="0.66169706"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10548"
                           xFract="0.12506514"
                           y3="7.56951"
                           yFract="0.85635366"
                           z3="6.95722"
                           zFract="0.84079975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18245"
                           xFract="0.36003687"
                           y3="8.51643"
                           yFract="0.9634806"
                           z3="8.13133"
                           zFract="0.98269428"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53168"
                           xFract="0.51267794"
                           y3="1.30751"
                           yFract="0.1479212"
                           z3="1.38632"
                           zFract="0.1675407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22872"
                           xFract="0.36527149"
                           y3="8.7956"
                           yFract="0.99506366"
                           z3="2.75637"
                           zFract="0.33311513"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.60826"
                           xFract="0.52134158"
                           y3="1.51559"
                           yFract="0.1714617"
                           z3="4.15074"
                           zFract="0.50162869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11123"
                           xFract="0.35197961"
                           y3="0.08163"
                           yFract="0.00923496"
                           z3="5.83674"
                           zFract="0.70538657"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30462"
                           xFract="0.48699019"
                           y3="1.74561"
                           yFract="0.19748432"
                           z3="6.94853"
                           zFract="0.83974954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01604"
                           xFract="0.34121058"
                           y3="3.00757"
                           yFract="0.34025235"
                           z3="0.16896"
                           zFract="0.02041929"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30846"
                           xFract="0.48742462"
                           y3="4.65481"
                           yFract="0.52660788"
                           z3="1.52693"
                           zFract="0.18453382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10154"
                           xFract="0.35088337"
                           y3="2.6584"
                           yFract="0.30075006"
                           z3="2.78208"
                           zFract="0.33622225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08281"
                           xFract="0.46189638"
                           y3="4.72657"
                           yFract="0.53472623"
                           z3="3.9807"
                           zFract="0.48107888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0178"
                           xFract="0.34140969"
                           y3="2.84594"
                           yFract="0.32196683"
                           z3="5.27498"
                           zFract="0.63749628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29309"
                           xFract="0.48568578"
                           y3="4.71073"
                           yFract="0.53293422"
                           z3="6.83916"
                           zFract="0.82653187"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95373"
                           xFract="0.33416133"
                           y3="6.14041"
                           yFract="0.69467675"
                           z3="0.07648"
                           zFract="0.00924282"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56587"
                           xFract="0.51654592"
                           y3="7.22098"
                           yFract="0.81692378"
                           z3="1.63446"
                           zFract="0.19752912"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.49286"
                           xFract="0.28202219"
                           y3="6.06021"
                           yFract="0.68560356"
                           z3="2.68554"
                           zFract="0.32455512"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35369"
                           xFract="0.49254158"
                           y3="7.10583"
                           yFract="0.80389663"
                           z3="4.41555"
                           zFract="0.53363173"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79204"
                           xFract="0.31586902"
                           y3="6.03902"
                           yFract="0.6832063"
                           z3="5.62793"
                           zFract="0.68015129"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.7973"
                           xFract="0.54272805"
                           y3="7.07323"
                           yFract="0.80020852"
                           z3="6.80444"
                           zFract="0.82233586"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72783"
                           xFract="0.64800076"
                           y3="0.03938"
                           yFract="0.00445514"
                           z3="7.94211"
                           zFract="0.9598265"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07207"
                           xFract="0.80007729"
                           y3="1.45693"
                           yFract="0.16482538"
                           z3="1.2135"
                           zFract="0.14665491"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89309"
                           xFract="0.66669695"
                           y3="8.80847"
                           yFract="0.99651966"
                           z3="2.96923"
                           zFract="0.35883986"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20069"
                           xFract="0.81462833"
                           y3="1.66276"
                           yFract="0.18811133"
                           z3="4.22093"
                           zFract="0.51011135"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96705"
                           xFract="0.67506419"
                           y3="8.53517"
                           yFract="0.96560069"
                           z3="5.41151"
                           zFract="0.65399632"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12075"
                           xFract="0.80558456"
                           y3="1.65554"
                           yFract="0.18729452"
                           z3="6.74379"
                           zFract="0.81500613"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67081"
                           xFract="0.64154997"
                           y3="3.12441"
                           yFract="0.35347069"
                           z3="0.0783"
                           zFract="0.00946278"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61563"
                           xFract="0.86157131"
                           y3="4.39718"
                           yFract="0.49746169"
                           z3="1.36059"
                           zFract="0.16443116"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74855"
                           xFract="0.65034485"
                           y3="2.97812"
                           yFract="0.33692062"
                           z3="2.65639"
                           zFract="0.32103226"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43064"
                           xFract="0.84064303"
                           y3="4.28574"
                           yFract="0.48485426"
                           z3="3.83508"
                           zFract="0.46348029"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67051"
                           xFract="0.64151603"
                           y3="3.35329"
                           yFract="0.37936434"
                           z3="5.35578"
                           zFract="0.64726119"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40466"
                           xFract="0.83770386"
                           y3="4.37697"
                           yFract="0.49517529"
                           z3="6.83968"
                           zFract="0.82659471"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07553"
                           xFract="0.68733675"
                           y3="5.74272"
                           yFract="0.64968529"
                           z3="0.04227"
                           zFract="0.00510845"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.17948"
                           xFract="0.8122288"
                           y3="7.60162"
                           yFract="0.85998633"
                           z3="1.10603"
                           zFract="0.13366686"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06893"
                           xFract="0.68659008"
                           y3="6.0320"
                           yFract="0.68241211"
                           z3="3.0286"
                           zFract="0.36601489"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6361"
                           xFract="0.86388712"
                           y3="7.25382"
                           yFract="0.82063903"
                           z3="4.32651"
                           zFract="0.522871"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08108"
                           xFract="0.68796463"
                           y3="5.77193"
                           yFract="0.65298988"
                           z3="5.37204"
                           zFract="0.64922626"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.55286"
                           xFract="0.85447002"
                           y3="7.16817"
                           yFract="0.81094928"
                           z3="6.9755"
                           zFract="0.84300894"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s4s8;s8s9;s4s6;;s12;;;;s10s12s13;s13s17;s18;;s14s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32;s3s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s7s15s43;s20s22s26s27s38s40s43s44;s15s40s44s45;s22s24s28s30s40s42s46;s47;s26s32s43s44;s15s39s49;s15s28s32s34s46;s15s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.793">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54144"
                           xFract="0.96631003"
                           y3="0.25104"
                           yFract="0.02840065"
                           z3="8.14499"
                           zFract="0.98434513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67566"
                           xFract="0.18957074"
                           y3="1.09826"
                           yFract="0.12424833"
                           z3="1.31353"
                           zFract="0.15874382"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.6064"
                           xFract="0.97365908"
                           y3="8.83754"
                           yFract="0.99980841"
                           z3="2.8875"
                           zFract="0.34896256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69434"
                           xFract="0.19168404"
                           y3="1.29501"
                           yFract="0.14650705"
                           z3="4.01706"
                           zFract="0.48547309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68899"
                           xFract="0.98300266"
                           y3="0.20176"
                           yFract="0.02282551"
                           z3="5.50362"
                           zFract="0.66512807"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56076"
                           xFract="0.17657187"
                           y3="1.57653"
                           yFract="0.17835596"
                           z3="7.1167"
                           zFract="0.86007336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79976"
                           xFract="0.99553428"
                           y3="2.95902"
                           yFract="0.3347598"
                           z3="0.07557"
                           zFract="0.00913285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45995"
                           xFract="0.16516704"
                           y3="4.13577"
                           yFract="0.46788785"
                           z3="1.51132"
                           zFract="0.18264731"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03361"
                           xFract="0.00380237"
                           y3="2.77403"
                           yFract="0.31383151"
                           z3="2.92034"
                           zFract="0.35293137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43006"
                           xFract="0.16178552"
                           y3="4.27825"
                           yFract="0.4840069"
                           z3="3.93152"
                           zFract="0.47513533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05631"
                           xFract="0.00637046"
                           y3="2.68825"
                           yFract="0.30412705"
                           z3="5.64008"
                           zFract="0.68161965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83113"
                           xFract="0.20715937"
                           y3="4.39842"
                           yFract="0.49760197"
                           z3="6.92018"
                           zFract="0.83632337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16325"
                           xFract="0.0184688"
                           y3="5.73548"
                           yFract="0.64886622"
                           z3="8.10885"
                           zFract="0.9799775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35207"
                           xFract="0.15296236"
                           y3="7.56375"
                           yFract="0.85570202"
                           z3="1.30909"
                           zFract="0.15820724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6341"
                           xFract="0.97679284"
                           y3="6.1118"
                           yFract="0.69144004"
                           z3="2.65933"
                           zFract="0.32138757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50734"
                           xFract="0.17052836"
                           y3="7.55331"
                           yFract="0.85452093"
                           z3="4.23169"
                           zFract="0.51141173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08243"
                           xFract="0.00932547"
                           y3="5.60221"
                           yFract="0.63378912"
                           z3="5.48203"
                           zFract="0.66251886"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1051"
                           xFract="0.12502215"
                           y3="7.56026"
                           yFract="0.85530719"
                           z3="6.95325"
                           zFract="0.84031997"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18854"
                           xFract="0.36072585"
                           y3="8.51551"
                           yFract="0.96337652"
                           z3="8.13755"
                           zFract="0.98344598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52468"
                           xFract="0.51188601"
                           y3="1.30934"
                           yFract="0.14812823"
                           z3="1.38466"
                           zFract="0.16734009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23371"
                           xFract="0.36583602"
                           y3="8.8027"
                           yFract="0.99586689"
                           z3="2.76131"
                           zFract="0.33371214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59934"
                           xFract="0.52033245"
                           y3="1.51681"
                           yFract="0.17159972"
                           z3="4.15113"
                           zFract="0.50167583"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1144"
                           xFract="0.35233824"
                           y3="0.08354"
                           yFract="0.00945105"
                           z3="5.8321"
                           zFract="0.70482581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.30735"
                           xFract="0.48729904"
                           y3="1.75446"
                           yFract="0.19848554"
                           z3="6.93906"
                           zFract="0.83860507"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01917"
                           xFract="0.34156468"
                           y3="2.99505"
                           yFract="0.33883594"
                           z3="0.17252"
                           zFract="0.02084953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31432"
                           xFract="0.48808757"
                           y3="4.66749"
                           yFract="0.52804239"
                           z3="1.52013"
                           zFract="0.18371202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08775"
                           xFract="0.34932328"
                           y3="2.65483"
                           yFract="0.30034618"
                           z3="2.77655"
                           zFract="0.33555394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10096"
                           xFract="0.46394973"
                           y3="4.71987"
                           yFract="0.53396825"
                           z3="3.98122"
                           zFract="0.48114172"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02771"
                           xFract="0.34253083"
                           y3="2.84517"
                           yFract="0.32187972"
                           z3="5.28116"
                           zFract="0.63824315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28122"
                           xFract="0.4843429"
                           y3="4.70406"
                           yFract="0.53217963"
                           z3="6.84241"
                           zFract="0.82692464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96005"
                           xFract="0.33487632"
                           y3="6.14494"
                           yFract="0.69518924"
                           z3="0.08946"
                           zFract="0.01081149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56632"
                           xFract="0.51659683"
                           y3="7.22456"
                           yFract="0.81732879"
                           z3="1.63651"
                           zFract="0.19777687"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.48207"
                           xFract="0.2808015"
                           y3="6.06476"
                           yFract="0.68611832"
                           z3="2.69178"
                           zFract="0.32530924"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34998"
                           xFract="0.49212186"
                           y3="7.10697"
                           yFract="0.8040256"
                           z3="4.41998"
                           zFract="0.53416711"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81089"
                           xFract="0.31800156"
                           y3="6.0262"
                           yFract="0.68175595"
                           z3="5.64172"
                           zFract="0.68181785"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.81395"
                           xFract="0.5446117"
                           y3="7.06797"
                           yFract="0.79961345"
                           z3="6.79408"
                           zFract="0.82108382"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72812"
                           xFract="0.64803357"
                           y3="0.0374"
                           yFract="0.00423114"
                           z3="7.94454"
                           zFract="0.96012017"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07436"
                           xFract="0.80033636"
                           y3="1.45996"
                           yFract="0.16516817"
                           z3="1.21333"
                           zFract="0.14663437"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87422"
                           xFract="0.66456215"
                           y3="8.81798"
                           yFract="0.99759555"
                           z3="2.97258"
                           zFract="0.35924472"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1873"
                           xFract="0.81311349"
                           y3="1.66089"
                           yFract="0.18789978"
                           z3="4.21727"
                           zFract="0.50966903"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96699"
                           xFract="0.6750574"
                           y3="8.54623"
                           yFract="0.96685193"
                           z3="5.4173"
                           zFract="0.65469606"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12665"
                           xFract="0.80625204"
                           y3="1.66436"
                           yFract="0.18829234"
                           z3="6.74758"
                           zFract="0.81546417"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69174"
                           xFract="0.64391782"
                           y3="3.12816"
                           yFract="0.35389494"
                           z3="0.07485"
                           zFract="0.00904583"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60088"
                           xFract="0.85990261"
                           y3="4.40029"
                           yFract="0.49781353"
                           z3="1.36992"
                           zFract="0.16555871"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74492"
                           xFract="0.64993418"
                           y3="2.98054"
                           yFract="0.3371944"
                           z3="2.63651"
                           zFract="0.31862971"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41055"
                           xFract="0.8383702"
                           y3="4.28621"
                           yFract="0.48490743"
                           z3="3.81925"
                           zFract="0.46156719"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6529"
                           xFract="0.63952378"
                           y3="3.3607"
                           yFract="0.38020265"
                           z3="5.35827"
                           zFract="0.64756212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40509"
                           xFract="0.8377525"
                           y3="4.36208"
                           yFract="0.49349075"
                           z3="6.83331"
                           zFract="0.82582488"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08137"
                           xFract="0.68799744"
                           y3="5.75154"
                           yFract="0.65068312"
                           z3="0.05527"
                           zFract="0.00667954"/>
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                           id="a50"
                           x3="7.16699"
                           xFract="0.81081578"
                           y3="7.59768"
                           yFract="0.85954059"
                           z3="1.09419"
                           zFract="0.13223596"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0716"
                           xFract="0.68689214"
                           y3="6.03228"
                           yFract="0.68244379"
                           z3="3.03674"
                           zFract="0.36699864"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65585"
                           xFract="0.86612148"
                           y3="7.23751"
                           yFract="0.81879385"
                           z3="4.34143"
                           zFract="0.52467412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08371"
                           xFract="0.68826217"
                           y3="5.76568"
                           yFract="0.6522828"
                           z3="5.38417"
                           zFract="0.6506922"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.55058"
                           xFract="0.85421208"
                           y3="7.16449"
                           yFract="0.81053295"
                           z3="6.97845"
                           zFract="0.84336546"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6;;s12;;;;s10s12s13;s13s17;s18;;s14s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32;s5s22;s34s36s39;s1s5s37s40;s20s25s26s38;s7s15s43;s20s22s26s27s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s47;s26s32s43s44;s3s15s32s39s49;s15s28s32s34s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.794">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54093"
                           xFract="0.96625233"
                           y3="0.24817"
                           yFract="0.02807596"
                           z3="8.13368"
                           zFract="0.98297828"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67903"
                           xFract="0.18995199"
                           y3="1.1113"
                           yFract="0.12572357"
                           z3="1.30165"
                           zFract="0.15730809"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59482"
                           xFract="0.97234902"
                           y3="8.83423"
                           yFract="0.99943394"
                           z3="2.8887"
                           zFract="0.34910758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70142"
                           xFract="0.19248502"
                           y3="1.27303"
                           yFract="0.14402041"
                           z3="4.01611"
                           zFract="0.48535828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6980"
                           xFract="0.98402197"
                           y3="0.22606"
                           yFract="0.02557462"
                           z3="5.50325"
                           zFract="0.66508336"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55501"
                           xFract="0.17592136"
                           y3="1.57895"
                           yFract="0.17862974"
                           z3="7.11023"
                           zFract="0.85929145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7895"
                           xFract="0.99437355"
                           y3="2.96045"
                           yFract="0.33492157"
                           z3="0.07198"
                           zFract="0.00869899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4687"
                           xFract="0.16615694"
                           y3="4.1426"
                           yFract="0.46866055"
                           z3="1.50591"
                           zFract="0.18199349"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03474"
                           xFract="0.00393021"
                           y3="2.77245"
                           yFract="0.31365276"
                           z3="2.92441"
                           zFract="0.35342324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42924"
                           xFract="0.16169275"
                           y3="4.26369"
                           yFract="0.4823597"
                           z3="3.93575"
                           zFract="0.47564654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05399"
                           xFract="0.006108"
                           y3="2.69999"
                           yFract="0.30545522"
                           z3="5.63479"
                           zFract="0.68098034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83464"
                           xFract="0.20755646"
                           y3="4.39952"
                           yFract="0.49772641"
                           z3="6.91307"
                           zFract="0.8354641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14941"
                           xFract="0.01690305"
                           y3="5.73514"
                           yFract="0.64882775"
                           z3="8.1131"
                           zFract="0.98049113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35759"
                           xFract="0.15358685"
                           y3="7.5631"
                           yFract="0.85562849"
                           z3="1.30544"
                           zFract="0.15776612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63251"
                           xFract="0.97661296"
                           y3="6.11155"
                           yFract="0.69141176"
                           z3="2.65905"
                           zFract="0.32135373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51813"
                           xFract="0.17174905"
                           y3="7.53989"
                           yFract="0.8530027"
                           z3="4.22626"
                           zFract="0.5107555"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08491"
                           xFract="0.00960604"
                           y3="5.60157"
                           yFract="0.63371671"
                           z3="5.48883"
                           zFract="0.66334066"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10664"
                           xFract="0.12519638"
                           y3="7.55101"
                           yFract="0.85426072"
                           z3="6.94864"
                           zFract="0.83976284"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19471"
                           xFract="0.36142387"
                           y3="8.51539"
                           yFract="0.96336294"
                           z3="8.14461"
                           zFract="0.9842992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51777"
                           xFract="0.51110427"
                           y3="1.3113"
                           yFract="0.14834997"
                           z3="1.38179"
                           zFract="0.16699324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23799"
                           xFract="0.36632022"
                           y3="8.80858"
                           yFract="0.99653211"
                           z3="2.76722"
                           zFract="0.33442638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59049"
                           xFract="0.51933123"
                           y3="1.51705"
                           yFract="0.17162687"
                           z3="4.15276"
                           zFract="0.50187282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11716"
                           xFract="0.35265049"
                           y3="0.08455"
                           yFract="0.00956531"
                           z3="5.82562"
                           zFract="0.70404269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.31118"
                           xFract="0.48773234"
                           y3="1.76292"
                           yFract="0.19944263"
                           z3="6.9294"
                           zFract="0.83743763"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02284"
                           xFract="0.34197988"
                           y3="2.98253"
                           yFract="0.33741953"
                           z3="0.17655"
                           zFract="0.02133657"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32011"
                           xFract="0.4887426"
                           y3="4.6801"
                           yFract="0.52946899"
                           z3="1.51325"
                           zFract="0.18288055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07381"
                           xFract="0.34774622"
                           y3="2.65295"
                           yFract="0.30013349"
                           z3="2.76989"
                           zFract="0.33474906"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11924"
                           xFract="0.46601778"
                           y3="4.71243"
                           yFract="0.53312654"
                           z3="3.9818"
                           zFract="0.48121181"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0367"
                           xFract="0.34354789"
                           y3="2.84558"
                           yFract="0.3219261"
                           z3="5.28821"
                           zFract="0.63909517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27009"
                           xFract="0.48308374"
                           y3="4.69579"
                           yFract="0.53124403"
                           z3="6.84643"
                           zFract="0.82741047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96565"
                           xFract="0.33550986"
                           y3="6.14869"
                           yFract="0.69561348"
                           z3="0.10217"
                           zFract="0.01234753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5669"
                           xFract="0.51666245"
                           y3="7.22801"
                           yFract="0.81771909"
                           z3="1.63745"
                           zFract="0.19789047"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.47249"
                           xFract="0.27971769"
                           y3="6.06905"
                           yFract="0.68660365"
                           z3="2.69792"
                           zFract="0.32605128"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34602"
                           xFract="0.49167385"
                           y3="7.10989"
                           yFract="0.80435594"
                           z3="4.4221"
                           zFract="0.53442332"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82785"
                           xFract="0.31992027"
                           y3="6.01406"
                           yFract="0.68038252"
                           z3="5.65533"
                           zFract="0.68346266"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.82873"
                           xFract="0.54628379"
                           y3="7.06308"
                           yFract="0.79906024"
                           z3="6.78497"
                           zFract="0.81998285"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72873"
                           xFract="0.64810258"
                           y3="0.03556"
                           yFract="0.00402297"
                           z3="7.94733"
                           zFract="0.96045735"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07694"
                           xFract="0.80062824"
                           y3="1.4633"
                           yFract="0.16554603"
                           z3="1.21427"
                           zFract="0.14674797"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85644"
                           xFract="0.66255066"
                           y3="8.82634"
                           yFract="0.99854133"
                           z3="2.97526"
                           zFract="0.3595686"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17341"
                           xFract="0.81154209"
                           y3="1.65889"
                           yFract="0.18767351"
                           z3="4.21352"
                           zFract="0.50921583"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96741"
                           xFract="0.67510492"
                           y3="8.55897"
                           yFract="0.96829323"
                           z3="5.42356"
                           zFract="0.6554526"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13129"
                           xFract="0.80677697"
                           y3="1.67349"
                           yFract="0.18932524"
                           z3="6.7519"
                           zFract="0.81598625"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71303"
                           xFract="0.6463264"
                           y3="3.13257"
                           yFract="0.35439385"
                           z3="0.07117"
                           zFract="0.0086011"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.58491"
                           xFract="0.8580959"
                           y3="4.40333"
                           yFract="0.49815745"
                           z3="1.37977"
                           zFract="0.16674911"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74149"
                           xFract="0.64954614"
                           y3="2.9838"
                           yFract="0.33756321"
                           z3="2.61675"
                           zFract="0.31624165"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3909"
                           xFract="0.83614716"
                           y3="4.28677"
                           yFract="0.48497078"
                           z3="3.80535"
                           zFract="0.45988733"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63564"
                           xFract="0.63757112"
                           y3="3.36717"
                           yFract="0.38093461"
                           z3="5.36095"
                           zFract="0.647886"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40535"
                           xFract="0.83778192"
                           y3="4.34626"
                           yFract="0.49170101"
                           z3="6.82735"
                           zFract="0.8251046"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08651"
                           xFract="0.68857894"
                           y3="5.75986"
                           yFract="0.65162437"
                           z3="0.06875"
                           zFract="0.00830863"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.15495"
                           xFract="0.80945367"
                           y3="7.59327"
                           yFract="0.85904168"
                           z3="1.08412"
                           zFract="0.13101897"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07399"
                           xFract="0.68716252"
                           y3="6.03243"
                           yFract="0.68246076"
                           z3="3.04283"
                           zFract="0.36773463"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.67498"
                           xFract="0.86828569"
                           y3="7.22212"
                           yFract="0.81705275"
                           z3="4.35697"
                           zFract="0.52655217"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08692"
                           xFract="0.68862532"
                           y3="5.7587"
                           yFract="0.65149314"
                           z3="5.39674"
                           zFract="0.65221132"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5471"
                           xFract="0.85381838"
                           y3="7.16143"
                           yFract="0.81018677"
                           z3="6.98007"
                           zFract="0.84356124"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s10;;s12;;;;s10s12s13;s13s17;s18;;s14s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32;s5s22;s34s36s39;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s39s49;s15s28s32s34s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.795">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5414"
                           xFract="0.96630551"
                           y3="0.24561"
                           yFract="0.02778635"
                           z3="8.12249"
                           zFract="0.98162594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68159"
                           xFract="0.19024161"
                           y3="1.12548"
                           yFract="0.12732778"
                           z3="1.28994"
                           zFract="0.1558929"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58353"
                           xFract="0.97107176"
                           y3="8.83168"
                           yFract="0.99914546"
                           z3="2.88891"
                           zFract="0.34913296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70702"
                           xFract="0.19311855"
                           y3="1.25058"
                           yFract="0.14148059"
                           z3="4.01624"
                           zFract="0.48537399"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7075"
                           xFract="0.98509673"
                           y3="0.25037"
                           yFract="0.02832485"
                           z3="5.50308"
                           zFract="0.66506281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54986"
                           xFract="0.17533873"
                           y3="1.58063"
                           yFract="0.1788198"
                           z3="7.10328"
                           zFract="0.85845152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77983"
                           xFract="0.99327956"
                           y3="2.96068"
                           yFract="0.33494759"
                           z3="0.06754"
                           zFract="0.0081624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47729"
                           xFract="0.16712874"
                           y3="4.15067"
                           yFract="0.46957352"
                           z3="1.50017"
                           zFract="0.1812998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03587"
                           xFract="0.00405804"
                           y3="2.76885"
                           yFract="0.31324549"
                           z3="2.92671"
                           zFract="0.3537012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42914"
                           xFract="0.16168144"
                           y3="4.24983"
                           yFract="0.48079169"
                           z3="3.94142"
                           zFract="0.47633178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05276"
                           xFract="0.00596884"
                           y3="2.71339"
                           yFract="0.30697119"
                           z3="5.62843"
                           zFract="0.68021172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83644"
                           xFract="0.2077601"
                           y3="4.39919"
                           yFract="0.49768908"
                           z3="6.90636"
                           zFract="0.83465318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1361"
                           xFract="0.01539726"
                           y3="5.73406"
                           yFract="0.64870557"
                           z3="8.11892"
                           zFract="0.98119449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36206"
                           xFract="0.15409255"
                           y3="7.56278"
                           yFract="0.85559229"
                           z3="1.30141"
                           zFract="0.15727909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63268"
                           xFract="0.97663219"
                           y3="6.11089"
                           yFract="0.69133709"
                           z3="2.6577"
                           zFract="0.32119058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52814"
                           xFract="0.17288151"
                           y3="7.52707"
                           yFract="0.85155234"
                           z3="4.22141"
                           zFract="0.51016936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08837"
                           xFract="0.00999747"
                           y3="5.60088"
                           yFract="0.63363865"
                           z3="5.49565"
                           zFract="0.66416488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11007"
                           xFract="0.12558442"
                           y3="7.5418"
                           yFract="0.85321878"
                           z3="6.94339"
                           zFract="0.83912836"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20095"
                           xFract="0.36212982"
                           y3="8.5161"
                           yFract="0.96344327"
                           z3="8.15233"
                           zFract="0.98523219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5110"
                           xFract="0.51033837"
                           y3="1.31341"
                           yFract="0.14858868"
                           z3="1.37763"
                           zFract="0.16649049"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24154"
                           xFract="0.36672184"
                           y3="8.81318"
                           yFract="0.99705252"
                           z3="2.77398"
                           zFract="0.33524334"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58173"
                           xFract="0.51834019"
                           y3="1.51645"
                           yFract="0.17155899"
                           z3="4.15555"
                           zFract="0.50220999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11952"
                           xFract="0.35291748"
                           y3="0.08466"
                           yFract="0.00957775"
                           z3="5.81748"
                           zFract="0.70305895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3162"
                           xFract="0.48830026"
                           y3="1.7709"
                           yFract="0.20034543"
                           z3="6.91968"
                           zFract="0.83626294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02704"
                           xFract="0.34245503"
                           y3="2.97011"
                           yFract="0.33601443"
                           z3="0.18099"
                           zFract="0.02187315"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32581"
                           xFract="0.48938746"
                           y3="4.69255"
                           yFract="0.53087748"
                           z3="1.50633"
                           zFract="0.18204425"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0598"
                           xFract="0.34616124"
                           y3="2.65278"
                           yFract="0.30011426"
                           z3="2.7622"
                           zFract="0.3338197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1375"
                           xFract="0.46808357"
                           y3="4.70435"
                           yFract="0.53221244"
                           z3="3.98232"
                           zFract="0.48127466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0446"
                           xFract="0.34444163"
                           y3="2.8472"
                           yFract="0.32210938"
                           z3="5.29598"
                           zFract="0.64003419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25991"
                           xFract="0.48193206"
                           y3="4.68591"
                           yFract="0.53012628"
                           z3="6.8514"
                           zFract="0.82801111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.9705"
                           xFract="0.33605855"
                           y3="6.15164"
                           yFract="0.69594722"
                           z3="0.11451"
                           zFract="0.01383886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56763"
                           xFract="0.51674503"
                           y3="7.23131"
                           yFract="0.81809243"
                           z3="1.63734"
                           zFract="0.19787718"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.46424"
                           xFract="0.27878435"
                           y3="6.07287"
                           yFract="0.68703582"
                           z3="2.70391"
                           zFract="0.32677519"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3419"
                           xFract="0.49120775"
                           y3="7.11453"
                           yFract="0.80488088"
                           z3="4.42188"
                           zFract="0.53439673"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84283"
                           xFract="0.32161499"
                           y3="6.00283"
                           yFract="0.67911205"
                           z3="5.66855"
                           zFract="0.68506033"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84155"
                           xFract="0.54773414"
                           y3="7.05863"
                           yFract="0.7985568"
                           z3="6.77728"
                           zFract="0.8190535"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.72962"
                           xFract="0.64820326"
                           y3="0.03394"
                           yFract="0.0038397"
                           z3="7.95043"
                           zFract="0.960832"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07984"
                           xFract="0.80095633"
                           y3="1.46683"
                           yFract="0.16594538"
                           z3="1.21631"
                           zFract="0.14699451"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83986"
                           xFract="0.66067493"
                           y3="8.83344"
                           yFract="0.99934457"
                           z3="2.97722"
                           zFract="0.35980547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15906"
                           xFract="0.80991864"
                           y3="1.65686"
                           yFract="0.18744385"
                           z3="4.20971"
                           zFract="0.50875538"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96841"
                           xFract="0.67521805"
                           y3="8.57331"
                           yFract="0.96991555"
                           z3="5.43017"
                           zFract="0.65625143"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13462"
                           xFract="0.8071537"
                           y3="1.68292"
                           yFract="0.19039207"
                           z3="6.7567"
                           zFract="0.81656634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73451"
                           xFract="0.64875648"
                           y3="3.1376"
                           yFract="0.3549629"
                           z3="0.06721"
                           zFract="0.00812252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56789"
                           xFract="0.85617039"
                           y3="4.40622"
                           yFract="0.4984844"
                           z3="1.39003"
                           zFract="0.16798906"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73816"
                           xFract="0.64916941"
                           y3="2.98782"
                           yFract="0.338018"
                           z3="2.59724"
                           zFract="0.31388381"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37181"
                           xFract="0.83398747"
                           y3="4.28728"
                           yFract="0.48502848"
                           z3="3.7935"
                           zFract="0.45845523"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61886"
                           xFract="0.63567276"
                           y3="3.37256"
                           yFract="0.3815444"
                           z3="5.3638"
                           zFract="0.64823043"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40542"
                           xFract="0.83778984"
                           y3="4.32965"
                           yFract="0.48982188"
                           z3="6.82185"
                           zFract="0.82443991"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09088"
                           xFract="0.68907332"
                           y3="5.7675"
                           yFract="0.6524887"
                           z3="0.08251"
                           zFract="0.00997157"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.14352"
                           xFract="0.80816057"
                           y3="7.58857"
                           yFract="0.85850996"
                           z3="1.07598"
                           zFract="0.13003523"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07606"
                           xFract="0.68739671"
                           y3="6.03266"
                           yFract="0.68248678"
                           z3="3.04688"
                           zFract="0.36822408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.69337"
                           xFract="0.87036619"
                           y3="7.20787"
                           yFract="0.81544061"
                           z3="4.37319"
                           zFract="0.52851241"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09072"
                           xFract="0.68905522"
                           y3="5.75101"
                           yFract="0.65062316"
                           z3="5.40957"
                           zFract="0.65376187"/>
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                           id="a54"
                           x3="7.54244"
                           xFract="0.85329118"
                           y3="7.15906"
                           yFract="0.80991864"
                           z3="6.98029"
                           zFract="0.84358783"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s10;;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32;s5s22;s34s36s39;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s39s49;s15s26s28s32s34s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.796">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54281"
                           xFract="0.96646502"
                           y3="0.24331"
                           yFract="0.02752614"
                           z3="8.11151"
                           zFract="0.98029897"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68331"
                           xFract="0.1904362"
                           y3="1.14063"
                           yFract="0.12904173"
                           z3="1.27847"
                           zFract="0.15450672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57254"
                           xFract="0.96982844"
                           y3="8.82983"
                           yFract="0.99893616"
                           z3="2.88814"
                           zFract="0.3490399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71113"
                           xFract="0.19358353"
                           y3="1.22788"
                           yFract="0.1389125"
                           z3="4.01747"
                           zFract="0.48552264"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71747"
                           xFract="0.98622465"
                           y3="0.27449"
                           yFract="0.0310536"
                           z3="5.50306"
                           zFract="0.6650604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54535"
                           xFract="0.17482851"
                           y3="1.5816"
                           yFract="0.17892954"
                           z3="7.09583"
                           zFract="0.85755117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7708"
                           xFract="0.99225798"
                           y3="2.95982"
                           yFract="0.3348503"
                           z3="0.06241"
                           zFract="0.00754243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48563"
                           xFract="0.16807227"
                           y3="4.15992"
                           yFract="0.47061999"
                           z3="1.49409"
                           zFract="0.18056501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03694"
                           xFract="0.0041791"
                           y3="2.76325"
                           yFract="0.31261195"
                           z3="2.92724"
                           zFract="0.35376525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42979"
                           xFract="0.16175498"
                           y3="4.23677"
                           yFract="0.47931418"
                           z3="3.94849"
                           zFract="0.47718621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05258"
                           xFract="0.00594848"
                           y3="2.72838"
                           yFract="0.30866704"
                           z3="5.62096"
                           zFract="0.67930895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83642"
                           xFract="0.20775783"
                           y3="4.39736"
                           yFract="0.49748205"
                           z3="6.90022"
                           zFract="0.83391114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12334"
                           xFract="0.0139537"
                           y3="5.73222"
                           yFract="0.64849741"
                           z3="8.1263"
                           zFract="0.98208639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36542"
                           xFract="0.15447267"
                           y3="7.5629"
                           yFract="0.85560586"
                           z3="1.29703"
                           zFract="0.15674975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6346"
                           xFract="0.97684941"
                           y3="6.10984"
                           yFract="0.69121831"
                           z3="2.65524"
                           zFract="0.32089328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53728"
                           xFract="0.17391553"
                           y3="7.51496"
                           yFract="0.85018231"
                           z3="4.2173"
                           zFract="0.50967266"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09286"
                           xFract="0.01050544"
                           y3="5.59998"
                           yFract="0.63353683"
                           z3="5.50254"
                           zFract="0.66499755"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11533"
                           xFract="0.12617949"
                           y3="7.53262"
                           yFract="0.85218023"
                           z3="6.93748"
                           zFract="0.83841412"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20724"
                           xFract="0.36284142"
                           y3="8.51766"
                           yFract="0.96361975"
                           z3="8.16055"
                           zFract="0.9862256"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50443"
                           xFract="0.50959509"
                           y3="1.31568"
                           yFract="0.14884549"
                           z3="1.37219"
                           zFract="0.16583305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24436"
                           xFract="0.36704088"
                           y3="8.81641"
                           yFract="0.99741793"
                           z3="2.78143"
                           zFract="0.3361437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.57305"
                           xFract="0.51735821"
                           y3="1.51518"
                           yFract="0.17141532"
                           z3="4.15943"
                           zFract="0.5026789"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1215"
                           xFract="0.35314148"
                           y3="0.08385"
                           yFract="0.00948612"
                           z3="5.80785"
                           zFract="0.70189513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.32249"
                           xFract="0.48901186"
                           y3="1.77828"
                           yFract="0.20118034"
                           z3="6.91002"
                           zFract="0.8350955"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03174"
                           xFract="0.34298675"
                           y3="2.95792"
                           yFract="0.33463535"
                           z3="0.18575"
                           zFract="0.02244841"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33138"
                           xFract="0.4900176"
                           y3="4.70474"
                           yFract="0.53225656"
                           z3="1.49942"
                           zFract="0.18120916"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04576"
                           xFract="0.34457286"
                           y3="2.6543"
                           yFract="0.30028622"
                           z3="2.7536"
                           zFract="0.33278036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15558"
                           xFract="0.470129"
                           y3="4.69575"
                           yFract="0.5312395"
                           z3="3.98268"
                           zFract="0.48131817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05125"
                           xFract="0.34519396"
                           y3="2.85003"
                           yFract="0.32242954"
                           z3="5.3043"
                           zFract="0.64103969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25084"
                           xFract="0.48090595"
                           y3="4.67441"
                           yFract="0.52882527"
                           z3="6.8575"
                           zFract="0.82874831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97457"
                           xFract="0.336519"
                           y3="6.15376"
                           yFract="0.69618706"
                           z3="0.12635"
                           zFract="0.01526976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5685"
                           xFract="0.51684346"
                           y3="7.23449"
                           yFract="0.81845219"
                           z3="1.63626"
                           zFract="0.19774666"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.45747"
                           xFract="0.27801845"
                           y3="6.07604"
                           yFract="0.68739444"
                           z3="2.70969"
                           zFract="0.32747372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3377"
                           xFract="0.4907326"
                           y3="7.12083"
                           yFract="0.80559361"
                           z3="4.41936"
                           zFract="0.53409218"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85582"
                           xFract="0.32308458"
                           y3="5.99269"
                           yFract="0.67796489"
                           z3="5.68119"
                           zFract="0.68658791"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85232"
                           xFract="0.54895258"
                           y3="7.05464"
                           yFract="0.7981054"
                           z3="6.77114"
                           zFract="0.81831146"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73073"
                           xFract="0.64832884"
                           y3="0.03263"
                           yFract="0.0036915"
                           z3="7.95378"
                           zFract="0.96123685"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08311"
                           xFract="0.80132627"
                           y3="1.47045"
                           yFract="0.16635492"
                           z3="1.21943"
                           zFract="0.14737157"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82458"
                           xFract="0.65894628"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.97843"
                           zFract="0.35995171"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14433"
                           xFract="0.80825221"
                           y3="1.65489"
                           yFract="0.18722098"
                           z3="4.20585"
                           zFract="0.50828889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9700"
                           xFract="0.67539793"
                           y3="8.58915"
                           yFract="0.97170756"
                           z3="5.43704"
                           zFract="0.65708169"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13666"
                           xFract="0.80738449"
                           y3="1.69258"
                           yFract="0.19148493"
                           z3="6.76193"
                           zFract="0.8171984"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75605"
                           xFract="0.65119334"
                           y3="3.14322"
                           yFract="0.35559871"
                           z3="0.06297"
                           zFract="0.0076101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5500"
                           xFract="0.85414646"
                           y3="4.40886"
                           yFract="0.49878307"
                           z3="1.4006"
                           zFract="0.16926648"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73484"
                           xFract="0.64879381"
                           y3="2.99249"
                           yFract="0.33854632"
                           z3="2.57809"
                           zFract="0.31156948"/>
                     <atom elementType="Cu"
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                           x3="7.35342"
                           xFract="0.83190697"
                           y3="4.28761"
                           yFract="0.48506581"
                           z3="3.78385"
                           zFract="0.457289"/>
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                           x3="5.60272"
                           xFract="0.63384681"
                           y3="3.37676"
                           yFract="0.38201955"
                           z3="5.36683"
                           zFract="0.64859662"/>
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                           xFract="0.83777287"
                           y3="4.31238"
                           yFract="0.48786809"
                           z3="6.81685"
                           zFract="0.82383564"/>
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                           x3="6.09441"
                           xFract="0.68947268"
                           y3="5.77431"
                           yFract="0.65325913"
                           z3="0.09636"
                           zFract="0.01164538"/>
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                           x3="7.13283"
                           xFract="0.80695119"
                           y3="7.58373"
                           yFract="0.8579624"
                           z3="1.06991"
                           zFract="0.12930166"/>
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                           xFract="0.68758564"
                           y3="6.03317"
                           yFract="0.68254448"
                           z3="3.04894"
                           zFract="0.36847304"/>
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                           id="a52"
                           x3="7.71089"
                           xFract="0.87234826"
                           y3="7.19495"
                           yFract="0.81397895"
                           z3="4.39009"
                           zFract="0.53055482"/>
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                           id="a53"
                           x3="6.09511"
                           xFract="0.68955187"
                           y3="5.74264"
                           yFract="0.64967624"
                           z3="5.42246"
                           zFract="0.65531966"/>
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                           id="a54"
                           x3="7.53665"
                           xFract="0.85263615"
                           y3="7.15743"
                           yFract="0.80973424"
                           z3="6.97905"
                           zFract="0.84343797"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.797">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54511"
                           xFract="0.96672523"
                           y3="0.24126"
                           yFract="0.02729422"
                           z3="8.10082"
                           zFract="0.97900706"/>
                     <atom elementType="Cu"
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                           x3="1.68416"
                           xFract="0.19053236"
                           y3="1.1566"
                           yFract="0.13084845"
                           z3="1.26728"
                           zFract="0.15315438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56182"
                           xFract="0.96861566"
                           y3="8.82862"
                           yFract="0.99879927"
                           z3="2.88644"
                           zFract="0.34883445"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71373"
                           xFract="0.19387767"
                           y3="1.20512"
                           yFract="0.13633761"
                           z3="4.01981"
                           zFract="0.48580543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72785"
                           xFract="0.98739896"
                           y3="0.29826"
                           yFract="0.03374274"
                           z3="5.50316"
                           zFract="0.66507248"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54149"
                           xFract="0.17439182"
                           y3="1.5819"
                           yFract="0.17896348"
                           z3="7.08786"
                           zFract="0.85658797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76247"
                           xFract="0.99131559"
                           y3="2.95798"
                           yFract="0.33464214"
                           z3="0.05673"
                           zFract="0.00685598"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49362"
                           xFract="0.16897619"
                           y3="4.17031"
                           yFract="0.47179543"
                           z3="1.48768"
                           zFract="0.17979034"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03793"
                           xFract="0.0042911"
                           y3="2.7557"
                           yFract="0.3117578"
                           z3="2.92603"
                           zFract="0.35361902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43121"
                           xFract="0.16191562"
                           y3="4.22456"
                           yFract="0.47793284"
                           z3="3.9569"
                           zFract="0.47820258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05344"
                           xFract="0.00604577"
                           y3="2.74492"
                           yFract="0.31053824"
                           z3="5.61234"
                           zFract="0.67826719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8345"
                           xFract="0.20754062"
                           y3="4.39399"
                           yFract="0.49710079"
                           z3="6.89481"
                           zFract="0.83325733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11117"
                           xFract="0.01257688"
                           y3="5.72963"
                           yFract="0.64820439"
                           z3="8.13518"
                           zFract="0.98315956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36764"
                           xFract="0.15472382"
                           y3="7.56355"
                           yFract="0.8556794"
                           z3="1.2923"
                           zFract="0.15617812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.63824"
                           xFract="0.97726121"
                           y3="6.10841"
                           yFract="0.69105653"
                           z3="2.65169"
                           zFract="0.32046425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54543"
                           xFract="0.17483756"
                           y3="7.50368"
                           yFract="0.84890619"
                           z3="4.21409"
                           zFract="0.50928472"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09844"
                           xFract="0.01113671"
                           y3="5.5987"
                           yFract="0.63339202"
                           z3="5.50955"
                           zFract="0.66584473"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12236"
                           xFract="0.12697481"
                           y3="7.52349"
                           yFract="0.85114733"
                           z3="6.93095"
                           zFract="0.83762495"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21354"
                           xFract="0.36355415"
                           y3="8.52007"
                           yFract="0.9638924"
                           z3="8.16911"
                           zFract="0.9872601"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49808"
                           xFract="0.5088767"
                           y3="1.31811"
                           yFract="0.1491204"
                           z3="1.36547"
                           zFract="0.16502092"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24644"
                           xFract="0.36727619"
                           y3="8.81825"
                           yFract="0.99762609"
                           z3="2.78942"
                           zFract="0.33710931"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56446"
                           xFract="0.5163864"
                           y3="1.51337"
                           yFract="0.17121055"
                           z3="4.16431"
                           zFract="0.50326867"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12312"
                           xFract="0.35332475"
                           y3="0.08212"
                           yFract="0.0092904"
                           z3="5.79694"
                           zFract="0.70057663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.33012"
                           xFract="0.48987506"
                           y3="1.78497"
                           yFract="0.20193719"
                           z3="6.90055"
                           zFract="0.83395102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03691"
                           xFract="0.34357165"
                           y3="2.94605"
                           yFract="0.33329247"
                           z3="0.19076"
                           zFract="0.02305389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33681"
                           xFract="0.49063191"
                           y3="4.71658"
                           yFract="0.53359604"
                           z3="1.49258"
                           zFract="0.18038252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03176"
                           xFract="0.34298902"
                           y3="2.65745"
                           yFract="0.30064258"
                           z3="2.74426"
                           zFract="0.3316516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17337"
                           xFract="0.47214162"
                           y3="4.68676"
                           yFract="0.53022245"
                           z3="3.98278"
                           zFract="0.48133025"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05648"
                           xFract="0.34578564"
                           y3="2.85408"
                           yFract="0.32288773"
                           z3="5.31302"
                           zFract="0.64209352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24303"
                           xFract="0.48002239"
                           y3="4.66131"
                           yFract="0.52734324"
                           z3="6.86491"
                           zFract="0.82964383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97783"
                           xFract="0.33688781"
                           y3="6.15505"
                           yFract="0.696333"
                           z3="0.13758"
                           zFract="0.01662693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5695"
                           xFract="0.51695659"
                           y3="7.23756"
                           yFract="0.8187995"
                           z3="1.63427"
                           zFract="0.19750616"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.45228"
                           xFract="0.2774313"
                           y3="6.07836"
                           yFract="0.68765691"
                           z3="2.7152"
                           zFract="0.32813962"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3335"
                           xFract="0.49025744"
                           y3="7.12868"
                           yFract="0.80648169"
                           z3="4.41463"
                           zFract="0.53352055"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86683"
                           xFract="0.32433016"
                           y3="5.98381"
                           yFract="0.67696028"
                           z3="5.69305"
                           zFract="0.68802123"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.8610"
                           xFract="0.54993456"
                           y3="7.05116"
                           yFract="0.7977117"
                           z3="6.76664"
                           zFract="0.81776762"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73201"
                           xFract="0.64847365"
                           y3="0.03171"
                           yFract="0.00358742"
                           z3="7.95733"
                           zFract="0.96166588"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08678"
                           xFract="0.80174146"
                           y3="1.47406"
                           yFract="0.16676333"
                           z3="1.22361"
                           zFract="0.14787674"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81069"
                           xFract="0.65737487"
                           y3="0.00443"
                           yFract="0.00050117"
                           z3="2.97888"
                           zFract="0.36000609"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12927"
                           xFract="0.80654844"
                           y3="1.65308"
                           yFract="0.18701622"
                           z3="4.20197"
                           zFract="0.50781998"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9722"
                           xFract="0.67564682"
                           y3="8.60639"
                           yFract="0.97365795"
                           z3="5.4441"
                           zFract="0.65793491"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13741"
                           xFract="0.80746934"
                           y3="1.70245"
                           yFract="0.19260154"
                           z3="6.76751"
                           zFract="0.81787276"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7775"
                           xFract="0.65362002"
                           y3="3.14938"
                           yFract="0.3562956"
                           z3="0.05842"
                           zFract="0.00706022"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53142"
                           xFract="0.85204447"
                           y3="4.41117"
                           yFract="0.4990444"
                           z3="1.41136"
                           zFract="0.17056686"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73143"
                           xFract="0.64840803"
                           y3="2.99773"
                           yFract="0.33913913"
                           z3="2.55941"
                           zFract="0.30931195"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33586"
                           xFract="0.82992038"
                           y3="4.2876"
                           yFract="0.48506468"
                           z3="3.77649"
                           zFract="0.45639952"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58733"
                           xFract="0.63210571"
                           y3="3.37965"
                           yFract="0.3823465"
                           z3="5.37001"
                           zFract="0.64898093"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4049"
                           xFract="0.83773101"
                           y3="4.29462"
                           yFract="0.48585887"
                           z3="6.81234"
                           zFract="0.8232906"/>
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                           id="a49"
                           x3="6.09703"
                           xFract="0.68976908"
                           y3="5.78017"
                           yFract="0.65392208"
                           z3="0.1101"
                           zFract="0.0133059"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12304"
                           xFract="0.80584363"
                           y3="7.57894"
                           yFract="0.8574205"
                           z3="1.06602"
                           zFract="0.12883154"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07899"
                           xFract="0.68772818"
                           y3="6.03416"
                           yFract="0.68265648"
                           z3="3.04908"
                           zFract="0.36848996"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.72746"
                           xFract="0.87422286"
                           y3="7.18354"
                           yFract="0.81268811"
                           z3="4.40762"
                           zFract="0.53267337"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10009"
                           xFract="0.69011527"
                           y3="5.73366"
                           yFract="0.64866032"
                           z3="5.43524"
                           zFract="0.65686416"/>
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                           id="a54"
                           x3="7.52982"
                           xFract="0.85186346"
                           y3="7.15655"
                           yFract="0.80963468"
                           z3="6.97635"
                           zFract="0.84311167"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.798">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.54823"
                           xFract="0.9670782"
                           y3="0.23941"
                           yFract="0.02708493"
                           z3="8.0905"
                           zFract="0.97775985"/>
                     <atom elementType="Cu"
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                           xFract="0.19052218"
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                           yFract="0.13272644"
                           z3="1.25644"
                           zFract="0.15184433"/>
                     <atom elementType="Cu"
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                           xFract="0.96743569"
                           y3="8.8280"
                           yFract="0.99872913"
                           z3="2.88386"
                           zFract="0.34852265"/>
                     <atom elementType="Cu"
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                           xFract="0.19400551"
                           y3="1.18256"
                           yFract="0.13378536"
                           z3="4.02321"
                           zFract="0.48621633"/>
                     <atom elementType="Cu"
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                           y3="0.32154"
                           yFract="0.03637646"
                           z3="5.50334"
                           zFract="0.66509424"/>
                     <atom elementType="Cu"
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                           x3="1.5383"
                           xFract="0.17403093"
                           y3="1.58155"
                           yFract="0.17892389"
                           z3="7.07938"
                           zFract="0.85556314"/>
                     <atom elementType="Cu"
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                           x3="8.75487"
                           xFract="0.99045579"
                           y3="2.95527"
                           yFract="0.33433555"
                           z3="0.05066"
                           zFract="0.0061224"/>
                     <atom elementType="Cu"
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                           x3="1.50117"
                           xFract="0.16983034"
                           y3="4.18177"
                           yFract="0.47309193"
                           z3="1.48093"
                           zFract="0.17897459"/>
                     <atom elementType="Cu"
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                           xFract="0.00439065"
                           y3="2.7463"
                           yFract="0.31069436"
                           z3="2.92311"
                           zFract="0.35326613"/>
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                           x3="1.43342"
                           xFract="0.16216564"
                           y3="4.21327"
                           yFract="0.47665558"
                           z3="3.96659"
                           zFract="0.47937364"/>
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                           x3="0.05529"
                           xFract="0.00625507"
                           y3="2.76291"
                           yFract="0.31257348"
                           z3="5.60258"
                           zFract="0.67708767"/>
                     <atom elementType="Cu"
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                           xFract="0.20709827"
                           y3="4.38901"
                           yFract="0.4965374"
                           z3="6.89026"
                           zFract="0.83270745"/>
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                           y3="5.72631"
                           yFract="0.6478288"
                           z3="8.14551"
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                           xFract="0.15484261"
                           y3="7.5648"
                           yFract="0.85582081"
                           z3="1.28726"
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                           xFract="0.97786081"
                           y3="6.10664"
                           yFract="0.69085628"
                           z3="2.64707"
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                           y3="7.49331"
                           yFract="0.84773301"
                           z3="4.21192"
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                           zFract="0.66671246"/>
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                           xFract="0.12795906"
                           y3="7.5144"
                           yFract="0.85011896"
                           z3="6.9238"
                           zFract="0.83676085"/>
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                           xFract="0.36426688"
                           y3="8.52336"
                           yFract="0.9642646"
                           z3="8.17784"
                           zFract="0.98831514"/>
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                           xFract="0.50818886"
                           y3="1.32068"
                           yFract="0.14941115"
                           z3="1.35752"
                           zFract="0.16406014"/>
                     <atom elementType="Cu"
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                           xFract="0.36743118"
                           y3="8.81867"
                           yFract="0.99767361"
                           z3="2.79778"
                           zFract="0.33811964"/>
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                           xFract="0.51542139"
                           y3="1.51118"
                           yFract="0.17096279"
                           z3="4.1701"
                           zFract="0.5039684"/>
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                           xFract="0.35347069"
                           y3="0.07948"
                           yFract="0.00899173"
                           z3="5.78492"
                           zFract="0.69912398"/>
                     <atom elementType="Cu"
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                           y3="1.79082"
                           yFract="0.20259901"
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                           z3="0.19591"
                           zFract="0.02367628"/>
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                           yFract="0.53488575"
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                           xFract="0.34141535"
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                           yFract="0.3011743"
                           z3="2.73435"
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                           xFract="0.47410672"
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                           yFract="0.52917597"
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                           zFract="0.48130004"/>
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                           z3="5.3220"
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                           xFract="0.47929495"
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                           z3="6.87377"
                           zFract="0.83071459"/>
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                           y3="6.1555"
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.799">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55213"
                           xFract="0.96751941"
                           y3="0.23771"
                           yFract="0.0268926"
                           z3="8.08059"
                           zFract="0.9765622"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68301"
                           xFract="0.19040226"
                           y3="1.19027"
                           yFract="0.1346576"
                           z3="1.24599"
                           zFract="0.15058142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54121"
                           xFract="0.96628401"
                           y3="8.82789"
                           yFract="0.99871669"
                           z3="2.88044"
                           zFract="0.34810934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71452"
                           xFract="0.19396704"
                           y3="1.16041"
                           yFract="0.13127948"
                           z3="4.02762"
                           zFract="0.48674929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74954"
                           xFract="0.9898528"
                           y3="0.34421"
                           yFract="0.03894116"
                           z3="5.50359"
                           zFract="0.66512445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53583"
                           xFract="0.17375149"
                           y3="1.58062"
                           yFract="0.17881867"
                           z3="7.07036"
                           zFract="0.85447304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74806"
                           xFract="0.98968536"
                           y3="2.95178"
                           yFract="0.33394072"
                           z3="0.04436"
                           zFract="0.00536103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5082"
                           xFract="0.17062565"
                           y3="4.19425"
                           yFract="0.47450381"
                           z3="1.47385"
                           zFract="0.17811895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03957"
                           xFract="0.00447663"
                           y3="2.73513"
                           yFract="0.30943068"
                           z3="2.91851"
                           zFract="0.3527102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4364"
                           xFract="0.16250278"
                           y3="4.20292"
                           yFract="0.47548467"
                           z3="3.97744"
                           zFract="0.4806849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05808"
                           xFract="0.00657071"
                           y3="2.78226"
                           yFract="0.31476259"
                           z3="5.59167"
                           zFract="0.67576917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82468"
                           xFract="0.20642966"
                           y3="4.38241"
                           yFract="0.49579073"
                           z3="6.8867"
                           zFract="0.83227721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0885"
                           xFract="0.01001218"
                           y3="5.7223"
                           yFract="0.64737514"
                           z3="8.1572"
                           zFract="0.98582074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36854"
                           xFract="0.15482564"
                           y3="7.56672"
                           yFract="0.85603803"
                           z3="1.28193"
                           zFract="0.15492487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.65043"
                           xFract="0.97864029"
                           y3="6.10456"
                           yFract="0.69062097"
                           z3="2.64145"
                           zFract="0.31922672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55841"
                           xFract="0.17630601"
                           y3="7.48392"
                           yFract="0.8466707"
                           z3="4.21091"
                           zFract="0.50890041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11296"
                           xFract="0.01277939"
                           y3="5.59447"
                           yFract="0.63291348"
                           z3="5.52417"
                           zFract="0.6676116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14132"
                           xFract="0.12911979"
                           y3="7.50538"
                           yFract="0.84909851"
                           z3="6.9161"
                           zFract="0.83583029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22608"
                           xFract="0.36497282"
                           y3="8.5275"
                           yFract="0.96473297"
                           z3="8.18661"
                           zFract="0.98937502"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48622"
                           xFract="0.50753496"
                           y3="1.32337"
                           yFract="0.14971547"
                           z3="1.34842"
                           zFract="0.16296038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24847"
                           xFract="0.36750585"
                           y3="8.81767"
                           yFract="0.99756048"
                           z3="2.80633"
                           zFract="0.33915293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54745"
                           xFract="0.51446203"
                           y3="1.50873"
                           yFract="0.17068561"
                           z3="4.17668"
                           zFract="0.50476362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12542"
                           xFract="0.35358496"
                           y3="0.07594"
                           yFract="0.00859124"
                           z3="5.77202"
                           zFract="0.69756498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.34956"
                           xFract="0.49207434"
                           y3="1.79574"
                           yFract="0.20315562"
                           z3="6.8826"
                           zFract="0.83178172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04861"
                           xFract="0.34489529"
                           y3="2.92371"
                           yFract="0.33076511"
                           z3="0.20109"
                           zFract="0.0243023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34713"
                           xFract="0.49179943"
                           y3="4.73885"
                           yFract="0.53611549"
                           z3="1.47933"
                           zFract="0.17878122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00406"
                           xFract="0.33985526"
                           y3="2.66829"
                           yFract="0.30186893"
                           z3="2.72404"
                           zFract="0.32920795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20756"
                           xFract="0.4760096"
                           y3="4.66813"
                           yFract="0.5281148"
                           z3="3.98183"
                           zFract="0.48121544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06216"
                           xFract="0.34642823"
                           y3="2.86574"
                           yFract="0.32420684"
                           z3="5.3311"
                           zFract="0.64427854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23161"
                           xFract="0.47873042"
                           y3="4.63049"
                           yFract="0.52385651"
                           z3="6.8842"
                           zFract="0.83197508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98177"
                           xFract="0.33733355"
                           y3="6.15513"
                           yFract="0.69634205"
                           z3="0.15773"
                           zFract="0.01906212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5719"
                           xFract="0.51722811"
                           y3="7.24349"
                           yFract="0.81947038"
                           z3="1.62777"
                           zFract="0.19672062"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.4471"
                           xFract="0.27684527"
                           y3="6.0799"
                           yFract="0.68783113"
                           z3="2.72508"
                           zFract="0.32933364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32537"
                           xFract="0.48933768"
                           y3="7.14849"
                           yFract="0.80872284"
                           z3="4.39893"
                           zFract="0.53162316"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88322"
                           xFract="0.32618439"
                           y3="5.97038"
                           yFract="0.67544092"
                           z3="5.71373"
                           zFract="0.69052046"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87192"
                           xFract="0.55116996"
                           y3="7.04586"
                           yFract="0.7971121"
                           z3="6.76267"
                           zFract="0.81728784"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73503"
                           xFract="0.64881531"
                           y3="0.03119"
                           yFract="0.00352859"
                           z3="7.96487"
                           zFract="0.96257711"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09545"
                           xFract="0.80272232"
                           y3="1.48082"
                           yFract="0.1675281"
                           z3="1.23504"
                           zFract="0.14925808"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78726"
                           xFract="0.65472419"
                           y3="0.0091"
                           yFract="0.0010295"
                           z3="2.97739"
                           zFract="0.35982602"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09851"
                           xFract="0.8030685"
                           y3="1.65035"
                           yFract="0.18670737"
                           z3="4.19421"
                           zFract="0.50688217"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97837"
                           xFract="0.67634484"
                           y3="8.64456"
                           yFract="0.9779762"
                           z3="5.45863"
                           zFract="0.65969091"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1353"
                           xFract="0.80723063"
                           y3="1.72257"
                           yFract="0.19487776"
                           z3="6.77932"
                           zFract="0.81930004"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81953"
                           xFract="0.65837496"
                           y3="3.16314"
                           yFract="0.3578523"
                           z3="0.04842"
                           zFract="0.00585169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49295"
                           xFract="0.84769228"
                           y3="4.41452"
                           yFract="0.49942339"
                           z3="1.43299"
                           zFract="0.1731809"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.72393"
                           xFract="0.64755954"
                           y3="3.00948"
                           yFract="0.34046844"
                           z3="2.52393"
                           zFract="0.30502409"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30375"
                           xFract="0.82628771"
                           y3="4.28606"
                           yFract="0.48489046"
                           z3="3.76911"
                           zFract="0.45550763"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.55947"
                           xFract="0.62895386"
                           y3="3.3811"
                           yFract="0.38251054"
                           z3="5.37687"
                           zFract="0.64980998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40359"
                           xFract="0.83758281"
                           y3="4.2583"
                           yFract="0.48174992"
                           z3="6.8048"
                           zFract="0.82237937"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09927"
                           xFract="0.6900225"
                           y3="5.78855"
                           yFract="0.65487013"
                           z3="0.13643"
                           zFract="0.01648795"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.1068"
                           xFract="0.80400637"
                           y3="7.57017"
                           yFract="0.85642833"
                           z3="1.06517"
                           zFract="0.12872881"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08019"
                           xFract="0.68786394"
                           y3="6.03825"
                           yFract="0.68311919"
                           z3="3.04399"
                           zFract="0.36787482"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.75748"
                           xFract="0.87761908"
                           y3="7.16575"
                           yFract="0.8106755"
                           z3="4.4442"
                           zFract="0.53709417"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11165"
                           xFract="0.69142307"
                           y3="5.71402"
                           yFract="0.6464384"
                           z3="5.45979"
                           zFract="0.6598311"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51339"
                           xFract="0.8500047"
                           y3="7.15714"
                           yFract="0.80970143"
                           z3="6.96675"
                           zFract="0.84195148"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s44s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.800">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55675"
                           xFract="0.96804208"
                           y3="0.23612"
                           yFract="0.02671272"
                           z3="8.07117"
                           zFract="0.97542377"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68092"
                           xFract="0.19016581"
                           y3="1.20764"
                           yFract="0.13662271"
                           z3="1.23601"
                           zFract="0.14937531"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53129"
                           xFract="0.96516174"
                           y3="8.82825"
                           yFract="0.99875741"
                           z3="2.87624"
                           zFract="0.34760176"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71275"
                           xFract="0.1937668"
                           y3="1.13892"
                           yFract="0.12884828"
                           z3="4.03298"
                           zFract="0.48739706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76067"
                           xFract="0.99111196"
                           y3="0.36616"
                           yFract="0.04142441"
                           z3="5.5039"
                           zFract="0.66516191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5341"
                           xFract="0.17355577"
                           y3="1.57914"
                           yFract="0.17865124"
                           z3="7.0608"
                           zFract="0.85331769"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74207"
                           xFract="0.9890077"
                           y3="2.94761"
                           yFract="0.33346896"
                           z3="0.03797"
                           zFract="0.00458878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51465"
                           xFract="0.17135536"
                           y3="4.20768"
                           yFract="0.47602318"
                           z3="1.46645"
                           zFract="0.17722464"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04022"
                           xFract="0.00455017"
                           y3="2.72234"
                           yFract="0.30798372"
                           z3="2.91229"
                           zFract="0.3519585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44011"
                           xFract="0.1629225"
                           y3="4.19356"
                           yFract="0.47442575"
                           z3="3.98932"
                           zFract="0.48212063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06174"
                           xFract="0.00698477"
                           y3="2.80283"
                           yFract="0.31708971"
                           z3="5.57962"
                           zFract="0.67431289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81674"
                           xFract="0.2055314"
                           y3="4.3742"
                           yFract="0.49486191"
                           z3="6.88422"
                           zFract="0.8319775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07795"
                           xFract="0.00881864"
                           y3="5.7177"
                           yFract="0.64685473"
                           z3="8.17015"
                           zFract="0.98738578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36721"
                           xFract="0.15467518"
                           y3="7.56935"
                           yFract="0.85633556"
                           z3="1.27633"
                           zFract="0.1542481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.65882"
                           xFract="0.97958946"
                           y3="6.10219"
                           yFract="0.69035285"
                           z3="2.63493"
                           zFract="0.31843876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56305"
                           xFract="0.17683094"
                           y3="7.47557"
                           yFract="0.84572605"
                           z3="4.21118"
                           zFract="0.50893304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12193"
                           xFract="0.01379418"
                           y3="5.59125"
                           yFract="0.63254919"
                           z3="5.53191"
                           zFract="0.668547"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15303"
                           xFract="0.13044457"
                           y3="7.49642"
                           yFract="0.84808485"
                           z3="6.90788"
                           zFract="0.83483688"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23222"
                           xFract="0.36566745"
                           y3="8.53249"
                           yFract="0.9652975"
                           z3="8.19526"
                           zFract="0.9904204"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48078"
                           xFract="0.50691952"
                           y3="1.32615"
                           yFract="0.15002998"
                           z3="1.3383"
                           zFract="0.16173735"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24846"
                           xFract="0.36750472"
                           y3="8.81527"
                           yFract="0.99728896"
                           z3="2.81485"
                           zFract="0.3401826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53897"
                           xFract="0.51350267"
                           y3="1.50614"
                           yFract="0.1703926"
                           z3="4.18395"
                           zFract="0.50564222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12617"
                           xFract="0.35366981"
                           y3="0.07151"
                           yFract="0.00809007"
                           z3="5.75842"
                           zFract="0.69592138"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3614"
                           xFract="0.49341382"
                           y3="1.79959"
                           yFract="0.20359118"
                           z3="6.8743"
                           zFract="0.83077864"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05507"
                           xFract="0.34562612"
                           y3="2.91346"
                           yFract="0.3296055"
                           z3="0.20615"
                           zFract="0.02491381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35197"
                           xFract="0.49234699"
                           y3="4.7491"
                           yFract="0.53727509"
                           z3="1.47304"
                           zFract="0.17802106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99047"
                           xFract="0.3383178"
                           y3="2.67576"
                           yFract="0.30271403"
                           z3="2.71353"
                           zFract="0.32793779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22372"
                           xFract="0.47783781"
                           y3="4.65877"
                           yFract="0.52705588"
                           z3="3.9806"
                           zFract="0.48106679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06242"
                           xFract="0.34645764"
                           y3="2.87329"
                           yFract="0.32506099"
                           z3="5.3402"
                           zFract="0.6453783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22805"
                           xFract="0.47832767"
                           y3="4.61296"
                           yFract="0.5218733"
                           z3="6.89627"
                           zFract="0.83343377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98235"
                           xFract="0.33739916"
                           y3="6.15396"
                           yFract="0.69620969"
                           z3="0.16642"
                           zFract="0.02011233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57324"
                           xFract="0.5173797"
                           y3="7.24642"
                           yFract="0.81980185"
                           z3="1.62335"
                           zFract="0.19618645"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.44725"
                           xFract="0.27686224"
                           y3="6.0789"
                           yFract="0.687718"
                           z3="2.7293"
                           zFract="0.32984364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32159"
                           xFract="0.48891004"
                           y3="7.16015"
                           yFract="0.81004196"
                           z3="4.38826"
                           zFract="0.53033366"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8888"
                           xFract="0.32681567"
                           y3="5.96595"
                           yFract="0.67493974"
                           z3="5.72232"
                           zFract="0.69155859"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87414"
                           xFract="0.55142112"
                           y3="7.0441"
                           yFract="0.79691299"
                           z3="6.76317"
                           zFract="0.81734826"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73676"
                           xFract="0.64901103"
                           y3="0.03167"
                           yFract="0.00358289"
                           z3="7.9688"
                           zFract="0.96305206"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1005"
                           xFract="0.80329363"
                           y3="1.4838"
                           yFract="0.16786523"
                           z3="1.24223"
                           zFract="0.15012702"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7778"
                           xFract="0.65365396"
                           y3="0.00935"
                           yFract="0.00105778"
                           z3="2.97545"
                           zFract="0.35959157"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0830"
                           xFract="0.80131382"
                           y3="1.6496"
                           yFract="0.18662252"
                           z3="4.19035"
                           zFract="0.50641567"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98224"
                           xFract="0.67678266"
                           y3="8.66521"
                           yFract="0.98031238"
                           z3="5.46605"
                           zFract="0.66058763"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13259"
                           xFract="0.80692404"
                           y3="1.73267"
                           yFract="0.19602039"
                           z3="6.78535"
                           zFract="0.82002878"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83981"
                           xFract="0.66066928"
                           y3="3.17062"
                           yFract="0.35869852"
                           z3="0.04302"
                           zFract="0.00519909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47348"
                           xFract="0.8454896"
                           y3="4.41544"
                           yFract="0.49952748"
                           z3="1.44367"
                           zFract="0.17447161"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71961"
                           xFract="0.64707081"
                           y3="3.01577"
                           yFract="0.34118004"
                           z3="2.50734"
                           zFract="0.30301915"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.28946"
                           xFract="0.82467105"
                           y3="4.28432"
                           yFract="0.48469361"
                           z3="3.76926"
                           zFract="0.45552575"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5473"
                           xFract="0.62757704"
                           y3="3.37948"
                           yFract="0.38232727"
                           z3="5.38056"
                           zFract="0.65025593"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40271"
                           xFract="0.83748325"
                           y3="4.24015"
                           yFract="0.47969657"
                           z3="6.80173"
                           zFract="0.82200835"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0988"
                           xFract="0.68996933"
                           y3="5.79092"
                           yFract="0.65513825"
                           z3="0.1486"
                           zFract="0.01795873"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10065"
                           xFract="0.8033106"
                           y3="7.56651"
                           yFract="0.85601427"
                           z3="1.0683"
                           zFract="0.12910708"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08018"
                           xFract="0.68786281"
                           y3="6.04162"
                           yFract="0.68350044"
                           z3="3.03897"
                           zFract="0.36726814"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.77083"
                           xFract="0.8791294"
                           y3="7.15955"
                           yFract="0.80997408"
                           z3="4.46292"
                           zFract="0.53935653"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11809"
                           xFract="0.69215164"
                           y3="5.70352"
                           yFract="0.64525052"
                           z3="5.47129"
                           zFract="0.6612209"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50403"
                           xFract="0.84894578"
                           y3="7.1586"
                           yFract="0.8098666"
                           z3="6.96002"
                           zFract="0.84113814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s44s46;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.801">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56202"
                           xFract="0.96863829"
                           y3="0.23459"
                           yFract="0.02653963"
                           z3="8.06227"
                           zFract="0.97434818"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67775"
                           xFract="0.18980718"
                           y3="1.22516"
                           yFract="0.13860478"
                           z3="1.22655"
                           zFract="0.14823204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52161"
                           xFract="0.96406662"
                           y3="8.82902"
                           yFract="0.99884453"
                           z3="2.87131"
                           zFract="0.34700595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70961"
                           xFract="0.19341157"
                           y3="1.11834"
                           yFract="0.12652002"
                           z3="4.03917"
                           zFract="0.48814514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77182"
                           xFract="0.99237338"
                           y3="0.38728"
                           yFract="0.04381375"
                           z3="5.50427"
                           zFract="0.66520663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53316"
                           xFract="0.17344943"
                           y3="1.57717"
                           yFract="0.17842837"
                           z3="7.05071"
                           zFract="0.85209829"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73696"
                           xFract="0.9884296"
                           y3="2.94284"
                           yFract="0.33292932"
                           z3="0.03166"
                           zFract="0.0038262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52045"
                           xFract="0.17201152"
                           y3="4.22199"
                           yFract="0.47764209"
                           z3="1.45871"
                           zFract="0.17628924"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04077"
                           xFract="0.00461239"
                           y3="2.70806"
                           yFract="0.30636819"
                           z3="2.90453"
                           zFract="0.35102068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44453"
                           xFract="0.16342254"
                           y3="4.18522"
                           yFract="0.47348223"
                           z3="4.00206"
                           zFract="0.48366029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06619"
                           xFract="0.00748821"
                           y3="2.82447"
                           yFract="0.31953789"
                           z3="5.56649"
                           zFract="0.67272609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80683"
                           xFract="0.20441026"
                           y3="4.36441"
                           yFract="0.49375435"
                           z3="6.88293"
                           zFract="0.8318216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06787"
                           xFract="0.00767827"
                           y3="5.71259"
                           yFract="0.64627663"
                           z3="8.18425"
                           zFract="0.98908981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3647"
                           xFract="0.15439122"
                           y3="7.57273"
                           yFract="0.85671795"
                           z3="1.27051"
                           zFract="0.15354473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6686"
                           xFract="0.98069589"
                           y3="6.09958"
                           yFract="0.69005757"
                           z3="2.62763"
                           zFract="0.31755653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56635"
                           xFract="0.17720428"
                           y3="7.46829"
                           yFract="0.84490245"
                           z3="4.21281"
                           zFract="0.50913003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13203"
                           xFract="0.01493682"
                           y3="5.58717"
                           yFract="0.63208761"
                           z3="5.54001"
                           zFract="0.66952591"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.16607"
                           xFract="0.13191981"
                           y3="7.48752"
                           yFract="0.84707797"
                           z3="6.89922"
                           zFract="0.83379029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23818"
                           xFract="0.36634172"
                           y3="8.5383"
                           yFract="0.9659548"
                           z3="8.20367"
                           zFract="0.99143677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47572"
                           xFract="0.50634707"
                           y3="1.32898"
                           yFract="0.15035014"
                           z3="1.3273"
                           zFract="0.16040797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2478"
                           xFract="0.36743005"
                           y3="8.81153"
                           yFract="0.99686585"
                           z3="2.82315"
                           zFract="0.34118568"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53047"
                           xFract="0.51254105"
                           y3="1.50352"
                           yFract="0.1700962"
                           z3="4.19179"
                           zFract="0.5065897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12672"
                           xFract="0.35373203"
                           y3="0.06621"
                           yFract="0.00749047"
                           z3="5.74434"
                           zFract="0.69421977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37461"
                           xFract="0.4949083"
                           y3="1.80228"
                           yFract="0.20389551"
                           z3="6.86655"
                           zFract="0.82984203"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0619"
                           xFract="0.34639881"
                           y3="2.9040"
                           yFract="0.32853527"
                           z3="0.21095"
                           zFract="0.02549391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35655"
                           xFract="0.49286513"
                           y3="4.75861"
                           yFract="0.53835098"
                           z3="1.46705"
                           zFract="0.17729715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97713"
                           xFract="0.33680862"
                           y3="2.68443"
                           yFract="0.30369488"
                           z3="2.70301"
                           zFract="0.32666642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23912"
                           xFract="0.47958004"
                           y3="4.64957"
                           yFract="0.52601507"
                           z3="3.97877"
                           zFract="0.48084563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06085"
                           xFract="0.34628003"
                           y3="2.8819"
                           yFract="0.32603506"
                           z3="5.34922"
                           zFract="0.6464684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22588"
                           xFract="0.47808218"
                           y3="4.59421"
                           yFract="0.51975208"
                           z3="6.91004"
                           zFract="0.83509792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98192"
                           xFract="0.33735052"
                           y3="6.15203"
                           yFract="0.69599134"
                           z3="0.17404"
                           zFract="0.02103323"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57465"
                           xFract="0.51753922"
                           y3="7.24938"
                           yFract="0.82013672"
                           z3="1.61818"
                           zFract="0.19556164"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.44932"
                           xFract="0.27709642"
                           y3="6.07663"
                           yFract="0.68746119"
                           z3="2.73293"
                           zFract="0.33028234"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31808"
                           xFract="0.48851295"
                           y3="7.17273"
                           yFract="0.81146516"
                           z3="4.37594"
                           zFract="0.52884475"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89282"
                           xFract="0.32727046"
                           y3="5.96305"
                           yFract="0.67461166"
                           z3="5.72966"
                           zFract="0.69244565"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87423"
                           xFract="0.5514313"
                           y3="7.04295"
                           yFract="0.79678289"
                           z3="6.76521"
                           zFract="0.8175948"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.73864"
                           xFract="0.64922371"
                           y3="0.03265"
                           yFract="0.00369376"
                           z3="7.97281"
                           zFract="0.96353668"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10604"
                           xFract="0.80392039"
                           y3="1.48642"
                           yFract="0.16816164"
                           z3="1.25035"
                           zFract="0.15110834"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76987"
                           xFract="0.65275683"
                           y3="0.00826"
                           yFract="0.00093447"
                           z3="2.97271"
                           zFract="0.35926043"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06754"
                           xFract="0.7995648"
                           y3="1.64937"
                           yFract="0.1865965"
                           z3="4.18649"
                           zFract="0.50594918"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98656"
                           xFract="0.67727139"
                           y3="8.6867"
                           yFract="0.98274358"
                           z3="5.47356"
                           zFract="0.66149524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12891"
                           xFract="0.80650771"
                           y3="1.74266"
                           yFract="0.19715058"
                           z3="6.79129"
                           zFract="0.82074664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85937"
                           xFract="0.66288214"
                           y3="3.17839"
                           yFract="0.35957756"
                           z3="0.0374"
                           zFract="0.0045199"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45415"
                           xFract="0.84330276"
                           y3="4.41579"
                           yFract="0.49956707"
                           z3="1.45416"
                           zFract="0.17573936"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71479"
                           xFract="0.64652552"
                           y3="3.02219"
                           yFract="0.34190634"
                           z3="2.49168"
                           zFract="0.30112659"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2765"
                           xFract="0.82320486"
                           y3="4.2818"
                           yFract="0.48440852"
                           z3="3.77203"
                           zFract="0.45586052"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.53651"
                           xFract="0.62635635"
                           y3="3.37619"
                           yFract="0.38195506"
                           z3="5.38443"
                           zFract="0.65072363"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40174"
                           xFract="0.83737351"
                           y3="4.22229"
                           yFract="0.47767603"
                           z3="6.79906"
                           zFract="0.82168567"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09726"
                           xFract="0.6897951"
                           y3="5.79204"
                           yFract="0.65526496"
                           z3="0.15983"
                           zFract="0.01931591"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.0960"
                           xFract="0.80278454"
                           y3="7.56351"
                           yFract="0.85567487"
                           z3="1.07383"
                           zFract="0.1297754"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07981"
                           xFract="0.68782095"
                           y3="6.04599"
                           yFract="0.68399483"
                           z3="3.03247"
                           zFract="0.36648259"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.78304"
                           xFract="0.88051074"
                           y3="7.15522"
                           yFract="0.80948422"
                           z3="4.48167"
                           zFract="0.54162252"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.12484"
                           xFract="0.69291528"
                           y3="5.69268"
                           yFract="0.64402417"
                           z3="5.48211"
                           zFract="0.66252853"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49408"
                           xFract="0.84782012"
                           y3="7.16082"
                           yFract="0.81011776"
                           z3="6.9522"
                           zFract="0.84019307"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;s11;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.802">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56788"
                           xFract="0.96930124"
                           y3="0.23307"
                           yFract="0.02636767"
                           z3="8.05394"
                           zFract="0.97334147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67345"
                           xFract="0.18932071"
                           y3="1.24264"
                           yFract="0.14058233"
                           z3="1.21766"
                           zFract="0.14715766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51219"
                           xFract="0.96300092"
                           y3="8.83014"
                           yFract="0.99897123"
                           z3="2.86574"
                           zFract="0.3463328"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70517"
                           xFract="0.19290926"
                           y3="1.09894"
                           yFract="0.12432526"
                           z3="4.04607"
                           zFract="0.48897903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78284"
                           xFract="0.99362009"
                           y3="0.4075"
                           yFract="0.04610128"
                           z3="5.50472"
                           zFract="0.66526101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53305"
                           xFract="0.17343698"
                           y3="1.57478"
                           yFract="0.17815798"
                           z3="7.04008"
                           zFract="0.85081362"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73281"
                           xFract="0.9879601"
                           y3="2.93755"
                           yFract="0.33233085"
                           z3="0.02557"
                           zFract="0.00309021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52553"
                           xFract="0.17258623"
                           y3="4.2371"
                           yFract="0.47935152"
                           z3="1.45066"
                           zFract="0.17531637"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04126"
                           xFract="0.00466783"
                           y3="2.69247"
                           yFract="0.30460447"
                           z3="2.8953"
                           zFract="0.34990521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44961"
                           xFract="0.16399725"
                           y3="4.17792"
                           yFract="0.47265637"
                           z3="4.01547"
                           zFract="0.48528093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07133"
                           xFract="0.0080697"
                           y3="2.84698"
                           yFract="0.32208449"
                           z3="5.5523"
                           zFract="0.67101119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79502"
                           xFract="0.20307417"
                           y3="4.3531"
                           yFract="0.49247483"
                           z3="6.88289"
                           zFract="0.83181676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05819"
                           xFract="0.00658315"
                           y3="5.70709"
                           yFract="0.6456544"
                           z3="8.19936"
                           zFract="0.99091589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36104"
                           xFract="0.15397715"
                           y3="7.57686"
                           yFract="0.85718518"
                           z3="1.26451"
                           zFract="0.15281962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.67967"
                           xFract="0.98194826"
                           y3="6.09675"
                           yFract="0.68973741"
                           z3="2.61969"
                           zFract="0.31659696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56825"
                           xFract="0.17741923"
                           y3="7.46208"
                           yFract="0.8441999"
                           z3="4.21582"
                           zFract="0.5094938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14319"
                           xFract="0.01619937"
                           y3="5.58219"
                           yFract="0.63152422"
                           z3="5.54851"
                           zFract="0.67055316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18028"
                           xFract="0.13352742"
                           y3="7.47871"
                           yFract="0.84608128"
                           z3="6.89018"
                           zFract="0.83269778"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24391"
                           xFract="0.36698997"
                           y3="8.54489"
                           yFract="0.96670034"
                           z3="8.21172"
                           zFract="0.99240963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47109"
                           xFract="0.50582327"
                           y3="1.33179"
                           yFract="0.15066804"
                           z3="1.31559"
                           zFract="0.15899278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24651"
                           xFract="0.36728411"
                           y3="8.80651"
                           yFract="0.99629793"
                           z3="2.83103"
                           zFract="0.342138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52191"
                           xFract="0.51157264"
                           y3="1.50094"
                           yFract="0.16980432"
                           z3="4.20005"
                           zFract="0.50758795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12711"
                           xFract="0.35377615"
                           y3="0.06006"
                           yFract="0.00679471"
                           z3="5.72999"
                           zFract="0.69248553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38913"
                           xFract="0.49655097"
                           y3="1.8037"
                           yFract="0.20405615"
                           z3="6.85942"
                           zFract="0.82898035"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06905"
                           xFract="0.34720771"
                           y3="2.89544"
                           yFract="0.32756686"
                           z3="0.21534"
                           zFract="0.02602445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36082"
                           xFract="0.49334821"
                           y3="4.7673"
                           yFract="0.53933409"
                           z3="1.46143"
                           zFract="0.17661796"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96412"
                           xFract="0.33533677"
                           y3="2.69416"
                           yFract="0.30479566"
                           z3="2.69267"
                           zFract="0.3254168"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25366"
                           xFract="0.48122498"
                           y3="4.64068"
                           yFract="0.52500932"
                           z3="3.97628"
                           zFract="0.48054471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05747"
                           xFract="0.34589764"
                           y3="2.8915"
                           yFract="0.32712112"
                           z3="5.35807"
                           zFract="0.64753794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22504"
                           xFract="0.47798715"
                           y3="4.5744"
                           yFract="0.51751094"
                           z3="6.9255"
                           zFract="0.8369663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.98043"
                           xFract="0.33718195"
                           y3="6.14939"
                           yFract="0.69569268"
                           z3="0.18048"
                           zFract="0.02181152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57607"
                           xFract="0.51769987"
                           y3="7.2524"
                           yFract="0.82047838"
                           z3="1.61229"
                           zFract="0.19484982"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.45332"
                           xFract="0.27754895"
                           y3="6.07308"
                           yFract="0.68705957"
                           z3="2.73593"
                           zFract="0.33064489"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31494"
                           xFract="0.48815771"
                           y3="7.18604"
                           yFract="0.81297094"
                           z3="4.36215"
                           zFract="0.52717819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89543"
                           xFract="0.32756573"
                           y3="5.9616"
                           yFract="0.67444762"
                           z3="5.73572"
                           zFract="0.69317802"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.87222"
                           xFract="0.5512039"
                           y3="7.04242"
                           yFract="0.79672293"
                           z3="6.76869"
                           zFract="0.81801537"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74071"
                           xFract="0.6494579"
                           y3="0.03412"
                           yFract="0.00386006"
                           z3="7.97689"
                           zFract="0.96402976"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11208"
                           xFract="0.8046037"
                           y3="1.48861"
                           yFract="0.1684094"
                           z3="1.25934"
                           zFract="0.15219481"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76348"
                           xFract="0.65203391"
                           y3="0.00586"
                           yFract="0.00066295"
                           z3="2.96921"
                           zFract="0.35883744"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05222"
                           xFract="0.79783162"
                           y3="1.64975"
                           yFract="0.18663949"
                           z3="4.18263"
                           zFract="0.50548269"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99123"
                           xFract="0.67779972"
                           y3="8.70886"
                           yFract="0.98525059"
                           z3="5.48117"
                           zFract="0.66241493"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12439"
                           xFract="0.80599636"
                           y3="1.75244"
                           yFract="0.19825701"
                           z3="6.79703"
                           zFract="0.82144034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87805"
                           xFract="0.66499544"
                           y3="3.18636"
                           yFract="0.36047922"
                           z3="0.03165"
                           zFract="0.00382499"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43519"
                           xFract="0.84115778"
                           y3="4.41553"
                           yFract="0.49953766"
                           z3="1.4644"
                           zFract="0.17697689"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70937"
                           xFract="0.64591234"
                           y3="3.02862"
                           yFract="0.34263378"
                           z3="2.47705"
                           zFract="0.29935851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26494"
                           xFract="0.82189706"
                           y3="4.27847"
                           yFract="0.48403179"
                           z3="3.77744"
                           zFract="0.45651433"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.52722"
                           xFract="0.62530535"
                           y3="3.3712"
                           yFract="0.38139054"
                           z3="5.38849"
                           zFract="0.65121429"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40076"
                           xFract="0.83726264"
                           y3="4.20496"
                           yFract="0.47571546"
                           z3="6.79674"
                           zFract="0.82140529"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09465"
                           xFract="0.68949983"
                           y3="5.79191"
                           yFract="0.65525025"
                           z3="0.16994"
                           zFract="0.02053773"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09294"
                           xFract="0.80243836"
                           y3="7.56127"
                           yFract="0.85542146"
                           z3="1.0817"
                           zFract="0.13072651"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07916"
                           xFract="0.68774742"
                           y3="6.05141"
                           yFract="0.684608"
                           z3="3.02464"
                           zFract="0.36553632"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.79409"
                           xFract="0.88176084"
                           y3="7.15279"
                           yFract="0.80920931"
                           z3="4.50022"
                           zFract="0.54386434"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13179"
                           xFract="0.69370155"
                           y3="5.68161"
                           yFract="0.6427718"
                           z3="5.49215"
                           zFract="0.66374189"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48366"
                           xFract="0.84664128"
                           y3="7.16378"
                           yFract="0.81045263"
                           z3="6.94347"
                           zFract="0.83913803"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;s11;s12;;;;s10s12s13;s13s17;s18;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s27s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.803">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57427"
                           xFract="0.97002415"
                           y3="0.23152"
                           yFract="0.02619232"
                           z3="8.04621"
                           zFract="0.97240728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66796"
                           xFract="0.18869962"
                           y3="1.25993"
                           yFract="0.14253838"
                           z3="1.20939"
                           zFract="0.14615821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50305"
                           xFract="0.96196689"
                           y3="8.83156"
                           yFract="0.99913188"
                           z3="2.85959"
                           zFract="0.34558956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6995"
                           xFract="0.1922678"
                           y3="1.08094"
                           yFract="0.12228888"
                           z3="4.05353"
                           zFract="0.48988059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79353"
                           xFract="0.99482947"
                           y3="0.42672"
                           yFract="0.04827568"
                           z3="5.50526"
                           zFract="0.66532627"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5338"
                           xFract="0.17352183"
                           y3="1.57203"
                           yFract="0.17784687"
                           z3="7.02896"
                           zFract="0.84946974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72965"
                           xFract="0.9876026"
                           y3="2.93179"
                           yFract="0.33167921"
                           z3="0.01982"
                           zFract="0.0023953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52985"
                           xFract="0.17307496"
                           y3="4.25292"
                           yFract="0.48114127"
                           z3="1.44229"
                           zFract="0.17430483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04173"
                           xFract="0.004721"
                           y3="2.67574"
                           yFract="0.30271177"
                           z3="2.8847"
                           zFract="0.34862417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45529"
                           xFract="0.16463984"
                           y3="4.17171"
                           yFract="0.47195382"
                           z3="4.02931"
                           zFract="0.48695353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07708"
                           xFract="0.00872021"
                           y3="2.87014"
                           yFract="0.32470463"
                           z3="5.53715"
                           zFract="0.66918027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78144"
                           xFract="0.20153784"
                           y3="4.34038"
                           yFract="0.49103579"
                           z3="6.88416"
                           zFract="0.83197025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04889"
                           xFract="0.00553102"
                           y3="5.70131"
                           yFract="0.6450005"
                           z3="8.21533"
                           zFract="0.99284591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35628"
                           xFract="0.15343864"
                           y3="7.58176"
                           yFract="0.85773953"
                           z3="1.25835"
                           zFract="0.15207516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.6919"
                           xFract="0.98333187"
                           y3="6.09373"
                           yFract="0.68939575"
                           z3="2.61126"
                           zFract="0.31557817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56868"
                           xFract="0.17746788"
                           y3="7.4569"
                           yFract="0.84361387"
                           z3="4.22023"
                           zFract="0.51002676"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15534"
                           xFract="0.01757392"
                           y3="5.5763"
                           yFract="0.63085787"
                           z3="5.55741"
                           zFract="0.67162875"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19554"
                           xFract="0.13525381"
                           y3="7.47001"
                           yFract="0.84509703"
                           z3="6.88087"
                           zFract="0.83157264"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24929"
                           xFract="0.36759862"
                           y3="8.5522"
                           yFract="0.96752733"
                           z3="8.21929"
                           zFract="0.99332449"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46694"
                           xFract="0.50535377"
                           y3="1.33455"
                           yFract="0.15098029"
                           z3="1.30337"
                           zFract="0.15751596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24461"
                           xFract="0.36706916"
                           y3="8.80032"
                           yFract="0.99559764"
                           z3="2.83829"
                           zFract="0.34301539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51325"
                           xFract="0.51059292"
                           y3="1.49847"
                           yFract="0.16952488"
                           z3="4.2086"
                           zFract="0.50862124"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12737"
                           xFract="0.35380556"
                           y3="0.05309"
                           yFract="0.00600618"
                           z3="5.71559"
                           zFract="0.69074525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40484"
                           xFract="0.49832828"
                           y3="1.80377"
                           yFract="0.20406407"
                           z3="6.85296"
                           zFract="0.82819964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07646"
                           xFract="0.34804602"
                           y3="2.88792"
                           yFract="0.32671611"
                           z3="0.21916"
                           zFract="0.02648611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36473"
                           xFract="0.49379055"
                           y3="4.77506"
                           yFract="0.540212"
                           z3="1.45624"
                           zFract="0.17599073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95149"
                           xFract="0.33390791"
                           y3="2.70482"
                           yFract="0.30600165"
                           z3="2.6827"
                           zFract="0.3242119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26729"
                           xFract="0.48276697"
                           y3="4.63221"
                           yFract="0.5240511"
                           z3="3.97307"
                           zFract="0.48015677"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05231"
                           xFract="0.34531388"
                           y3="2.90197"
                           yFract="0.32830562"
                           z3="5.36671"
                           zFract="0.64858211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2254"
                           xFract="0.47802787"
                           y3="4.55376"
                           yFract="0.51517589"
                           z3="6.9426"
                           zFract="0.83903289"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97783"
                           xFract="0.33688781"
                           y3="6.14609"
                           yFract="0.69531934"
                           z3="0.18564"
                           zFract="0.02243512"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57748"
                           xFract="0.51785938"
                           y3="7.25552"
                           yFract="0.82083135"
                           z3="1.60568"
                           zFract="0.19405098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.45927"
                           xFract="0.27822209"
                           y3="6.06828"
                           yFract="0.68651654"
                           z3="2.73828"
                           zFract="0.3309289"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31224"
                           xFract="0.48785226"
                           y3="7.19986"
                           yFract="0.81453443"
                           z3="4.34712"
                           zFract="0.52536177"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89682"
                           xFract="0.32772299"
                           y3="5.96146"
                           yFract="0.67443178"
                           z3="5.74053"
                           zFract="0.69375932"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86816"
                           xFract="0.55074459"
                           y3="7.04249"
                           yFract="0.79673085"
                           z3="6.77347"
                           zFract="0.81859305"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74301"
                           xFract="0.6497181"
                           y3="0.03606"
                           yFract="0.00407954"
                           z3="7.98103"
                           zFract="0.96453009"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11861"
                           xFract="0.80534245"
                           y3="1.49032"
                           yFract="0.16860285"
                           z3="1.26914"
                           zFract="0.15337917"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75863"
                           xFract="0.65148522"
                           y3="0.00225"
                           yFract="0.00025455"
                           z3="2.96498"
                           zFract="0.35832624"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.03718"
                           xFract="0.79613012"
                           y3="1.65081"
                           yFract="0.18675941"
                           z3="4.17876"
                           zFract="0.50501499"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99618"
                           xFract="0.67835972"
                           y3="8.73148"
                           yFract="0.98780963"
                           z3="5.48888"
                           zFract="0.6633467"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11916"
                           xFract="0.80540468"
                           y3="1.76186"
                           yFract="0.19932271"
                           z3="6.80244"
                           zFract="0.82209415"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89567"
                           xFract="0.66698883"
                           y3="3.19442"
                           yFract="0.36139106"
                           z3="0.02588"
                           zFract="0.00312767"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41681"
                           xFract="0.83907841"
                           y3="4.41467"
                           yFract="0.49944036"
                           z3="1.47437"
                           zFract="0.17818179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70326"
                           xFract="0.6452211"
                           y3="3.03494"
                           yFract="0.34334878"
                           z3="2.46358"
                           zFract="0.29773063"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25485"
                           xFract="0.82075556"
                           y3="4.27431"
                           yFract="0.48356116"
                           z3="3.78546"
                           zFract="0.45748357"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51957"
                           xFract="0.62443989"
                           y3="3.36451"
                           yFract="0.38063368"
                           z3="5.3927"
                           zFract="0.65172308"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39983"
                           xFract="0.83715743"
                           y3="4.1884"
                           yFract="0.47384199"
                           z3="6.79471"
                           zFract="0.82115996"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09102"
                           xFract="0.68908916"
                           y3="5.79061"
                           yFract="0.65510318"
                           z3="0.17873"
                           zFract="0.02160003"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09157"
                           xFract="0.80228337"
                           y3="7.55986"
                           yFract="0.85526194"
                           z3="1.09183"
                           zFract="0.13195075"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07833"
                           xFract="0.68765352"
                           y3="6.05787"
                           yFract="0.68533884"
                           z3="3.01562"
                           zFract="0.36444622"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.80399"
                           xFract="0.88288085"
                           y3="7.15225"
                           yFract="0.80914821"
                           z3="4.51835"
                           zFract="0.5460554"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13878"
                           xFract="0.69449234"
                           y3="5.67044"
                           yFract="0.64150811"
                           z3="5.50136"
                           zFract="0.66485495"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47292"
                           xFract="0.84542625"
                           y3="7.16744"
                           yFract="0.81086669"
                           z3="6.93404"
                           zFract="0.83799839"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;s11;s12;;;;s10s12s13;s13s16s17;s18;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s28;s12s29;s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s20s22s38;s5s22s39;s34s36;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.804">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5811"
                           xFract="0.97079685"
                           y3="0.22989"
                           yFract="0.02600791"
                           z3="8.03912"
                           zFract="0.97155044"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66124"
                           xFract="0.18793937"
                           y3="1.27686"
                           yFract="0.1444537"
                           z3="1.20178"
                           zFract="0.14523852"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49421"
                           xFract="0.96096681"
                           y3="8.83321"
                           yFract="0.99931855"
                           z3="2.85295"
                           zFract="0.34478709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69272"
                           xFract="0.19150077"
                           y3="1.0646"
                           yFract="0.12044031"
                           z3="4.06135"
                           zFract="0.49082566"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80367"
                           xFract="0.99597663"
                           y3="0.44485"
                           yFract="0.05032676"
                           z3="5.50594"
                           zFract="0.66540845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53547"
                           xFract="0.17371076"
                           y3="1.56898"
                           yFract="0.17750182"
                           z3="7.01737"
                           zFract="0.84806905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72756"
                           xFract="0.98736616"
                           y3="2.92564"
                           yFract="0.33098345"
                           z3="0.01456"
                           zFract="0.00175962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53336"
                           xFract="0.17347205"
                           y3="4.26932"
                           yFract="0.48299663"
                           z3="1.4336"
                           zFract="0.17325462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04221"
                           xFract="0.0047753"
                           y3="2.65806"
                           yFract="0.30071159"
                           z3="2.87283"
                           zFract="0.34718965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46154"
                           xFract="0.16534692"
                           y3="4.16665"
                           yFract="0.47138137"
                           z3="4.04333"
                           zFract="0.48864789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08329"
                           xFract="0.00942276"
                           y3="2.8937"
                           yFract="0.32737001"
                           z3="5.52112"
                           zFract="0.667243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76627"
                           xFract="0.19982162"
                           y3="4.32637"
                           yFract="0.48945081"
                           z3="6.88681"
                           zFract="0.83229051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03989"
                           xFract="0.00451283"
                           y3="5.69539"
                           yFract="0.64433076"
                           z3="8.23201"
                           zFract="0.99486174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35049"
                           xFract="0.15278361"
                           y3="7.5874"
                           yFract="0.8583776"
                           z3="1.25208"
                           zFract="0.15131742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70516"
                           xFract="0.984832"
                           y3="6.09054"
                           yFract="0.68903486"
                           z3="2.6025"
                           zFract="0.3145195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56764"
                           xFract="0.17735022"
                           y3="7.45268"
                           yFract="0.84313646"
                           z3="4.22598"
                           zFract="0.51072166"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16835"
                           xFract="0.01904577"
                           y3="5.56952"
                           yFract="0.63009083"
                           z3="5.5667"
                           zFract="0.67275147"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21168"
                           xFract="0.13707976"
                           y3="7.46146"
                           yFract="0.84412975"
                           z3="6.87139"
                           zFract="0.83042696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25425"
                           xFract="0.36815975"
                           y3="8.56017"
                           yFract="0.96842899"
                           z3="8.22626"
                           zFract="0.99416684"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46334"
                           xFract="0.5049465"
                           y3="1.33719"
                           yFract="0.15127895"
                           z3="1.29086"
                           zFract="0.15600409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24211"
                           xFract="0.36678633"
                           y3="8.7931"
                           yFract="0.99478083"
                           z3="2.84473"
                           zFract="0.34379368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50446"
                           xFract="0.50959848"
                           y3="1.49617"
                           yFract="0.16926468"
                           z3="4.21728"
                           zFract="0.50967024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12757"
                           xFract="0.35382819"
                           y3="0.04533"
                           yFract="0.00512827"
                           z3="5.70134"
                           zFract="0.6890231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4216"
                           xFract="0.50022437"
                           y3="1.80242"
                           yFract="0.20391135"
                           z3="6.84719"
                           zFract="0.82750232"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08406"
                           xFract="0.34890582"
                           y3="2.88156"
                           yFract="0.32599659"
                           z3="0.22225"
                           zFract="0.02685954"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36822"
                           xFract="0.49418538"
                           y3="4.78179"
                           yFract="0.54097338"
                           z3="1.45155"
                           zFract="0.17542393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93933"
                           xFract="0.33253223"
                           y3="2.71626"
                           yFract="0.30729588"
                           z3="2.67326"
                           zFract="0.32307105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27993"
                           xFract="0.48419696"
                           y3="4.62429"
                           yFract="0.52315509"
                           z3="3.96913"
                           zFract="0.47968061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04544"
                           xFract="0.34453666"
                           y3="2.91316"
                           yFract="0.32957156"
                           z3="5.3751"
                           zFract="0.64959607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22681"
                           xFract="0.47818739"
                           y3="4.53254"
                           yFract="0.51277523"
                           z3="6.96125"
                           zFract="0.84128679"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.97407"
                           xFract="0.33646243"
                           y3="6.14223"
                           yFract="0.69488265"
                           z3="0.18943"
                           zFract="0.02289315"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57882"
                           xFract="0.51801098"
                           y3="7.25876"
                           yFract="0.8211979"
                           z3="1.59835"
                           zFract="0.19316513"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.46713"
                           xFract="0.27911131"
                           y3="6.06231"
                           yFract="0.68584114"
                           z3="2.73998"
                           zFract="0.33113435"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31007"
                           xFract="0.48760676"
                           y3="7.21397"
                           yFract="0.81613072"
                           z3="4.33107"
                           zFract="0.52342208"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89715"
                           xFract="0.32776032"
                           y3="5.96243"
                           yFract="0.67454152"
                           z3="5.74413"
                           zFract="0.69419439"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.86215"
                           xFract="0.55006466"
                           y3="7.04315"
                           yFract="0.79680551"
                           z3="6.77939"
                           zFract="0.81930849"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74561"
                           xFract="0.65001224"
                           y3="0.03842"
                           yFract="0.00434653"
                           z3="7.98525"
                           zFract="0.96504009"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1256"
                           xFract="0.80613325"
                           y3="1.49152"
                           yFract="0.16873861"
                           z3="1.27968"
                           zFract="0.15465295"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75531"
                           xFract="0.65110962"
                           y3="8.83675"
                           yFract="0.99971904"
                           z3="2.96007"
                           zFract="0.35773285"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02253"
                           xFract="0.79447273"
                           y3="1.65262"
                           yFract="0.18696418"
                           z3="4.17484"
                           zFract="0.50454125"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00129"
                           xFract="0.67893783"
                           y3="8.75436"
                           yFract="0.99039809"
                           z3="5.49671"
                           zFract="0.66429298"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11337"
                           xFract="0.80474964"
                           y3="1.77077"
                           yFract="0.20033072"
                           z3="6.8074"
                           zFract="0.82269358"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91203"
                           xFract="0.66883967"
                           y3="3.20247"
                           yFract="0.36230178"
                           z3="0.02021"
                           zFract="0.00244244"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39926"
                           xFract="0.83709294"
                           y3="4.4132"
                           yFract="0.49927406"
                           z3="1.48406"
                           zFract="0.17935286"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.6964"
                           xFract="0.64444502"
                           y3="3.04102"
                           yFract="0.34403662"
                           z3="2.4514"
                           zFract="0.29625864"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24627"
                           xFract="0.81978488"
                           y3="4.26935"
                           yFract="0.48300002"
                           z3="3.79601"
                           zFract="0.45875857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51363"
                           xFract="0.62376789"
                           y3="3.35614"
                           yFract="0.37968677"
                           z3="5.39706"
                           zFract="0.65225"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39907"
                           xFract="0.83707145"
                           y3="4.17287"
                           yFract="0.47208505"
                           z3="6.79291"
                           zFract="0.82094243"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08644"
                           xFract="0.68857102"
                           y3="5.78824"
                           yFract="0.65483506"
                           z3="0.18604"
                           zFract="0.02248346"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09194"
                           xFract="0.80232522"
                           y3="7.55929"
                           yFract="0.85519746"
                           z3="1.10408"
                           zFract="0.1334312"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07743"
                           xFract="0.6875517"
                           y3="6.06534"
                           yFract="0.68618393"
                           z3="3.0056"
                           zFract="0.36323528"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.81275"
                           xFract="0.88387189"
                           y3="7.15357"
                           yFract="0.80929755"
                           z3="4.53581"
                           zFract="0.54816549"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.14566"
                           xFract="0.69527069"
                           y3="5.6593"
                           yFract="0.64024782"
                           z3="5.50969"
                           zFract="0.66586165"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46196"
                           xFract="0.84418632"
                           y3="7.17176"
                           yFract="0.81135542"
                           z3="6.92417"
                           zFract="0.83680557"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s4s8;s8s9;s6s9s10;s11;s12;;;;s10s11s12s13;s13s16s17;s18;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s28;s12s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32s34;s5s22;s34s36s39;s1s5s37s40;s20s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s39s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s34s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.805">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58832"
                           xFract="0.97161366"
                           y3="0.22816"
                           yFract="0.02581219"
                           z3="8.03269"
                           zFract="0.97077335"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65325"
                           xFract="0.18703545"
                           y3="1.29327"
                           yFract="0.1463102"
                           z3="1.19487"
                           zFract="0.14440343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48569"
                           xFract="0.96000292"
                           y3="8.83506"
                           yFract="0.99952784"
                           z3="2.84592"
                           zFract="0.3439375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68496"
                           xFract="0.19062286"
                           y3="1.05013"
                           yFract="0.11880329"
                           z3="4.06934"
                           zFract="0.49179127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81304"
                           xFract="0.99703668"
                           y3="0.4618"
                           yFract="0.05224435"
                           z3="5.5068"
                           zFract="0.66551239"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5381"
                           xFract="0.1740083"
                           y3="1.5657"
                           yFract="0.17713074"
                           z3="7.00538"
                           zFract="0.84662003"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72657"
                           xFract="0.98725415"
                           y3="2.91914"
                           yFract="0.33024809"
                           z3="0.0099"
                           zFract="0.00119644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53604"
                           xFract="0.17377525"
                           y3="4.28617"
                           yFract="0.4849029"
                           z3="1.42461"
                           zFract="0.17216816"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04277"
                           xFract="0.00483865"
                           y3="2.63963"
                           yFract="0.29862657"
                           z3="2.85983"
                           zFract="0.34561856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.46834"
                           xFract="0.16611621"
                           y3="4.1628"
                           yFract="0.47094581"
                           z3="4.05724"
                           zFract="0.49032895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08982"
                           xFract="0.01016151"
                           y3="2.91738"
                           yFract="0.33004898"
                           z3="5.50434"
                           zFract="0.66521509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74969"
                           xFract="0.1979459"
                           y3="4.31121"
                           yFract="0.48773573"
                           z3="6.89089"
                           zFract="0.83278359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03115"
                           xFract="0.00352406"
                           y3="5.68946"
                           yFract="0.64365988"
                           z3="8.24921"
                           zFract="0.99694041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34372"
                           xFract="0.15201771"
                           y3="7.59375"
                           yFract="0.85909598"
                           z3="1.24575"
                           zFract="0.15055242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71929"
                           xFract="0.98643055"
                           y3="6.0872"
                           yFract="0.688657"
                           z3="2.59358"
                           zFract="0.31344149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56509"
                           xFract="0.17706173"
                           y3="7.44933"
                           yFract="0.84275746"
                           z3="4.23298"
                           zFract="0.51156763"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18208"
                           xFract="0.02059907"
                           y3="5.56197"
                           yFract="0.62923669"
                           z3="5.57636"
                           zFract="0.67391891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22854"
                           xFract="0.13898716"
                           y3="7.45312"
                           yFract="0.84318623"
                           z3="6.86186"
                           zFract="0.82927523"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25868"
                           xFract="0.36866093"
                           y3="8.56872"
                           yFract="0.96939627"
                           z3="8.23252"
                           zFract="0.99492337"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46036"
                           xFract="0.50460936"
                           y3="1.33967"
                           yFract="0.15155952"
                           z3="1.27831"
                           zFract="0.15448739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23898"
                           xFract="0.36643223"
                           y3="8.7850"
                           yFract="0.99386446"
                           z3="2.85016"
                           zFract="0.34444991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49551"
                           xFract="0.50858595"
                           y3="1.49405"
                           yFract="0.16902484"
                           z3="4.22592"
                           zFract="0.51071441"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12775"
                           xFract="0.35384855"
                           y3="0.03681"
                           yFract="0.00416439"
                           z3="5.68747"
                           zFract="0.68734687"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43923"
                           xFract="0.50221889"
                           y3="1.79958"
                           yFract="0.20359005"
                           z3="6.84215"
                           zFract="0.82689322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09179"
                           xFract="0.34978033"
                           y3="2.87646"
                           yFract="0.32541962"
                           z3="0.22447"
                           zFract="0.02712784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37121"
                           xFract="0.49452365"
                           y3="4.78742"
                           yFract="0.54161031"
                           z3="1.44743"
                           zFract="0.17492602"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9277"
                           xFract="0.3312165"
                           y3="2.72835"
                           yFract="0.30866364"
                           z3="2.66452"
                           zFract="0.32201479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29152"
                           xFract="0.48550816"
                           y3="4.61699"
                           yFract="0.52232923"
                           z3="3.96445"
                           zFract="0.47911502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03703"
                           xFract="0.34358522"
                           y3="2.92493"
                           yFract="0.33090313"
                           z3="5.38323"
                           zFract="0.6505786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22912"
                           xFract="0.47844873"
                           y3="4.51101"
                           yFract="0.5103395"
                           z3="6.98129"
                           zFract="0.84370868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96913"
                           xFract="0.33590356"
                           y3="6.13787"
                           yFract="0.69438939"
                           z3="0.19178"
                           zFract="0.02317716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58004"
                           xFract="0.518149"
                           y3="7.26214"
                           yFract="0.82158029"
                           z3="1.59028"
                           zFract="0.19218985"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.47686"
                           xFract="0.28021208"
                           y3="6.05531"
                           yFract="0.68504922"
                           z3="2.74107"
                           zFract="0.33126608"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30851"
                           xFract="0.48743027"
                           y3="7.22813"
                           yFract="0.81773267"
                           z3="4.31426"
                           zFract="0.52139055"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89661"
                           xFract="0.32769923"
                           y3="5.9643"
                           yFract="0.67475308"
                           z3="5.7466"
                           zFract="0.6944929"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.85426"
                           xFract="0.54917205"
                           y3="7.04437"
                           yFract="0.79694354"
                           z3="6.78628"
                           zFract="0.82014117"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.74857"
                           xFract="0.65034711"
                           y3="0.04112"
                           yFract="0.00465199"
                           z3="7.98956"
                           zFract="0.96556097"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13299"
                           xFract="0.80696929"
                           y3="1.4922"
                           yFract="0.16881554"
                           z3="1.29089"
                           zFract="0.15600772"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75349"
                           xFract="0.65090372"
                           y3="8.83103"
                           yFract="0.99907192"
                           z3="2.95455"
                           zFract="0.35706574"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.00842"
                           xFract="0.79287644"
                           y3="1.65524"
                           yFract="0.18726058"
                           z3="4.17083"
                           zFract="0.50405663"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00648"
                           xFract="0.67952498"
                           y3="8.77728"
                           yFract="0.99299108"
                           z3="5.50467"
                           zFract="0.66525497"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10719"
                           xFract="0.80405049"
                           y3="1.77899"
                           yFract="0.20126066"
                           z3="6.8118"
                           zFract="0.82322534"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92696"
                           xFract="0.67052873"
                           y3="3.21037"
                           yFract="0.36319552"
                           z3="0.0148"
                           zFract="0.00178862"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38279"
                           xFract="0.83522966"
                           y3="4.41115"
                           yFract="0.49904214"
                           z3="1.49348"
                           zFract="0.18049129"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68871"
                           xFract="0.64357503"
                           y3="3.04675"
                           yFract="0.34468486"
                           z3="2.44061"
                           zFract="0.29495464"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23923"
                           xFract="0.81898843"
                           y3="4.26361"
                           yFract="0.48235065"
                           z3="3.80897"
                           zFract="0.46032482"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.50947"
                           xFract="0.62329726"
                           y3="3.34618"
                           yFract="0.37855997"
                           z3="5.40151"
                           zFract="0.65278779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39856"
                           xFract="0.83701375"
                           y3="4.15864"
                           yFract="0.47047518"
                           z3="6.79123"
                           zFract="0.82073939"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08103"
                           xFract="0.68795897"
                           y3="5.78496"
                           yFract="0.65446399"
                           z3="0.19172"
                           zFract="0.02316991"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.09408"
                           xFract="0.80256733"
                           y3="7.55956"
                           yFract="0.855228"
                           z3="1.11828"
                           zFract="0.13514731"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07658"
                           xFract="0.68745554"
                           y3="6.07372"
                           yFract="0.68713198"
                           z3="2.99476"
                           zFract="0.36192523"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82043"
                           xFract="0.88474074"
                           y3="7.15669"
                           yFract="0.80965052"
                           z3="4.55237"
                           zFract="0.55016682"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15226"
                           xFract="0.69601736"
                           y3="5.64834"
                           yFract="0.6390079"
                           z3="5.51711"
                           zFract="0.66675838"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45091"
                           xFract="0.84293621"
                           y3="7.17671"
                           yFract="0.81191542"
                           z3="6.91412"
                           zFract="0.835591"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4s8;s8s9;s6s9s10;s11;s12;;;;s10s11s12s13;s13s16s17;;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s28;s12s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28s33;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32s34;s5s22;s34s36s39;s1s5s24s37s40;s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s39s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.806">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59583"
                           xFract="0.97246328"
                           y3="0.2263"
                           yFract="0.02560177"
                           z3="8.02692"
                           zFract="0.97007603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6440"
                           xFract="0.18598898"
                           y3="1.30903"
                           yFract="0.14809316"
                           z3="1.18869"
                           zFract="0.14365656"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47756"
                           xFract="0.95908316"
                           y3="8.83704"
                           yFract="0.99975184"
                           z3="2.83859"
                           zFract="0.34305165"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67639"
                           xFract="0.18965332"
                           y3="1.03775"
                           yFract="0.11740271"
                           z3="4.07727"
                           zFract="0.49274963"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82137"
                           xFract="0.99797907"
                           y3="0.4775"
                           yFract="0.05402052"
                           z3="5.50789"
                           zFract="0.66564412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54174"
                           xFract="0.1744201"
                           y3="1.56226"
                           yFract="0.17674157"
                           z3="6.99305"
                           zFract="0.84512991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72673"
                           xFract="0.98727226"
                           y3="2.91233"
                           yFract="0.32947766"
                           z3="0.00592"
                           zFract="0.00071545"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53787"
                           xFract="0.17398228"
                           y3="4.30333"
                           yFract="0.48684425"
                           z3="1.41532"
                           zFract="0.17104543"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04344"
                           xFract="0.00491445"
                           y3="2.62067"
                           yFract="0.29648159"
                           z3="2.84581"
                           zFract="0.3439242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.47565"
                           xFract="0.16694321"
                           y3="4.16027"
                           yFract="0.47065959"
                           z3="4.07071"
                           zFract="0.49195684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09653"
                           xFract="0.01092063"
                           y3="2.94085"
                           yFract="0.33270419"
                           z3="5.48694"
                           zFract="0.66311225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73193"
                           xFract="0.19593667"
                           y3="4.29506"
                           yFract="0.48590865"
                           z3="6.89647"
                           zFract="0.83345794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0226"
                           xFract="0.00255678"
                           y3="5.68363"
                           yFract="0.64300032"
                           z3="8.26674"
                           zFract="0.99905896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33609"
                           xFract="0.15115451"
                           y3="7.60078"
                           yFract="0.8598913"
                           z3="1.23939"
                           zFract="0.14978379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.73418"
                           xFract="0.98811509"
                           y3="6.08372"
                           yFract="0.6882633"
                           z3="2.58468"
                           zFract="0.3123659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56107"
                           xFract="0.17660694"
                           y3="7.44673"
                           yFract="0.84246332"
                           z3="4.24111"
                           zFract="0.51255016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19633"
                           xFract="0.0222112"
                           y3="5.55379"
                           yFract="0.62831127"
                           z3="5.58631"
                           zFract="0.6751214"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24596"
                           xFract="0.14095792"
                           y3="7.44504"
                           yFract="0.84227213"
                           z3="6.85239"
                           zFract="0.82813075"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26247"
                           xFract="0.3690897"
                           y3="8.57777"
                           yFract="0.97042012"
                           z3="8.23798"
                           zFract="0.99558323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45806"
                           xFract="0.50434916"
                           y3="1.34194"
                           yFract="0.15181633"
                           z3="1.26595"
                           zFract="0.15299365"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23518"
                           xFract="0.36600232"
                           y3="8.7762"
                           yFract="0.9928689"
                           z3="2.85442"
                           zFract="0.34496475"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48636"
                           xFract="0.5075508"
                           y3="1.49215"
                           yFract="0.16880989"
                           z3="4.23437"
                           zFract="0.51173562"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12796"
                           xFract="0.35387231"
                           y3="0.02759"
                           yFract="0.00312131"
                           z3="5.67417"
                           zFract="0.68573953"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4575"
                           xFract="0.50428581"
                           y3="1.79522"
                           yFract="0.2030968"
                           z3="6.83785"
                           zFract="0.82637355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09952"
                           xFract="0.35065484"
                           y3="2.87273"
                           yFract="0.32499764"
                           z3="0.22571"
                           zFract="0.02727769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37362"
                           xFract="0.4947963"
                           y3="4.79188"
                           yFract="0.54211488"
                           z3="1.44392"
                           zFract="0.17450182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91667"
                           xFract="0.32996866"
                           y3="2.74096"
                           yFract="0.31009024"
                           z3="2.65659"
                           zFract="0.32105643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30206"
                           xFract="0.48670057"
                           y3="4.61041"
                           yFract="0.52158482"
                           z3="3.95905"
                           zFract="0.47846241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02725"
                           xFract="0.34247879"
                           y3="2.93709"
                           yFract="0.33227881"
                           z3="5.39113"
                           zFract="0.65153334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23217"
                           xFract="0.47879378"
                           y3="4.48944"
                           yFract="0.50789924"
                           z3="7.00256"
                           zFract="0.84627922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.96297"
                           xFract="0.33520667"
                           y3="6.13311"
                           yFract="0.69385089"
                           z3="0.19263"
                           zFract="0.02327988"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58108"
                           xFract="0.51826666"
                           y3="7.26568"
                           yFract="0.82198077"
                           z3="1.58146"
                           zFract="0.19112392"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.48839"
                           xFract="0.28151649"
                           y3="6.04743"
                           yFract="0.68415774"
                           z3="2.74162"
                           zFract="0.33133255"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30764"
                           xFract="0.48733185"
                           y3="7.24207"
                           yFract="0.81930973"
                           z3="4.29691"
                           zFract="0.51929375"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89539"
                           xFract="0.32756121"
                           y3="5.96678"
                           yFract="0.67503364"
                           z3="5.7480"
                           zFract="0.69466209"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.84463"
                           xFract="0.54808259"
                           y3="7.04611"
                           yFract="0.79714039"
                           z3="6.79398"
                           zFract="0.82107174"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75197"
                           xFract="0.65073176"
                           y3="0.04409"
                           yFract="0.00498799"
                           z3="7.99398"
                           zFract="0.96609514"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14072"
                           xFract="0.8078438"
                           y3="1.49235"
                           yFract="0.16883251"
                           z3="1.30265"
                           zFract="0.15742894"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75314"
                           xFract="0.65086413"
                           y3="8.82446"
                           yFract="0.99832864"
                           z3="2.9485"
                           zFract="0.35633458"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.99497"
                           xFract="0.79135482"
                           y3="1.65871"
                           yFract="0.18765315"
                           z3="4.16669"
                           zFract="0.5035563"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01163"
                           xFract="0.68010761"
                           y3="8.80001"
                           yFract="0.99556257"
                           z3="5.51275"
                           zFract="0.66623146"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10079"
                           xFract="0.80332644"
                           y3="1.78636"
                           yFract="0.20209445"
                           z3="6.81555"
                           zFract="0.82367853"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9403"
                           xFract="0.67203791"
                           y3="3.21799"
                           yFract="0.36405758"
                           z3="0.00981"
                           zFract="0.00118557"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36762"
                           xFract="0.83351345"
                           y3="4.40855"
                           yFract="0.498748"
                           z3="1.50269"
                           zFract="0.18160435"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68017"
                           xFract="0.64260889"
                           y3="3.05199"
                           yFract="0.34527768"
                           z3="2.43134"
                           zFract="0.29383433"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23375"
                           xFract="0.81836847"
                           y3="4.25716"
                           yFract="0.48162095"
                           z3="3.82418"
                           zFract="0.46216299"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.50712"
                           xFract="0.6230314"
                           y3="3.33475"
                           yFract="0.37726687"
                           z3="5.4060"
                           zFract="0.65333042"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39845"
                           xFract="0.83700131"
                           y3="4.14594"
                           yFract="0.46903841"
                           z3="6.78958"
                           zFract="0.82053999"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07492"
                           xFract="0.68726774"
                           y3="5.78095"
                           yFract="0.65401033"
                           z3="0.19565"
                           zFract="0.02364486"/>
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                           id="a50"
                           x3="7.09797"
                           xFract="0.80300741"
                           y3="7.56061"
                           yFract="0.85534679"
                           z3="1.13422"
                           zFract="0.1370737"/>
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                           id="a51"
                           x3="6.0759"
                           xFract="0.68737861"
                           y3="6.08289"
                           yFract="0.6881694"
                           z3="2.98329"
                           zFract="0.36053905"/>
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                           id="a52"
                           x3="7.82707"
                           xFract="0.88549194"
                           y3="7.1615"
                           yFract="0.81019468"
                           z3="4.56782"
                           zFract="0.55203399"/>
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                           id="a53"
                           x3="6.15841"
                           xFract="0.69671313"
                           y3="5.63773"
                           yFract="0.63780757"
                           z3="5.52361"
                           zFract="0.66754392"/>
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                           id="a54"
                           x3="7.43987"
                           xFract="0.84168723"
                           y3="7.18224"
                           yFract="0.81254104"
                           z3="6.90417"
                           zFract="0.83438851"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4s8;s8s9;s6s9s10;s11;s12;;;;s10s11s12s13;s13s16s17;;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s4s6s10s12s22s24s28;s12s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28s33;s12s16s18s28s30s34;s19s30s34s35;s24;s7s20;s21s32s34;s5s22;s34s36s39;s1s5s24s37s40;s26s38;s7s15s43;s20s22s26s28s38s40s43s44;s15s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s3s15s32s39s49;s15s26s28s32s34s44s46s50;s3s15s41s51;s28s30s36s46s47s48s51s52;s36s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.807">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60358"
                           xFract="0.97334005"
                           y3="0.2243"
                           yFract="0.0253755"
                           z3="8.02181"
                           zFract="0.96945847"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63349"
                           xFract="0.18479996"
                           y3="1.32402"
                           yFract="0.14978901"
                           z3="1.18324"
                           zFract="0.14299791"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46985"
                           xFract="0.95821091"
                           y3="8.83911"
                           yFract="0.99998603"
                           z3="2.83109"
                           zFract="0.34214525"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66717"
                           xFract="0.18861025"
                           y3="1.02764"
                           yFract="0.11625895"
                           z3="4.08491"
                           zFract="0.49367295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8284"
                           xFract="0.99877438"
                           y3="0.49188"
                           yFract="0.05564736"
                           z3="5.50926"
                           zFract="0.66580968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54642"
                           xFract="0.17494956"
                           y3="1.55873"
                           yFract="0.17634221"
                           z3="6.98047"
                           zFract="0.84360958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72804"
                           xFract="0.98742046"
                           y3="2.90527"
                           yFract="0.32867895"
                           z3="0.00271"
                           zFract="0.00032751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53884"
                           xFract="0.17409202"
                           y3="4.32062"
                           yFract="0.4888003"
                           z3="1.40576"
                           zFract="0.16989008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04427"
                           xFract="0.00500835"
                           y3="2.60139"
                           yFract="0.29430041"
                           z3="2.83095"
                           zFract="0.34212833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48347"
                           xFract="0.1678279"
                           y3="4.15916"
                           yFract="0.47053401"
                           z3="4.08341"
                           zFract="0.49349167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1032"
                           xFract="0.01167522"
                           y3="2.96378"
                           yFract="0.3352983"
                           z3="5.46906"
                           zFract="0.6609514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71323"
                           xFract="0.1938211"
                           y3="4.2781"
                           yFract="0.48398993"
                           z3="6.90359"
                           zFract="0.83431842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01419"
                           xFract="0.00160534"
                           y3="5.67804"
                           yFract="0.64236792"
                           z3="0.00988"
                           zFract="0.00119403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32769"
                           xFract="0.1502042"
                           y3="7.60844"
                           yFract="0.86075789"
                           z3="1.23305"
                           zFract="0.14901759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.74967"
                           xFract="0.9898675"
                           y3="6.08012"
                           yFract="0.68785602"
                           z3="2.57597"
                           zFract="0.31131328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55558"
                           xFract="0.17598585"
                           y3="7.44473"
                           yFract="0.84223706"
                           z3="4.2502"
                           zFract="0.51364872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21088"
                           xFract="0.02385727"
                           y3="5.54517"
                           yFract="0.62733607"
                           z3="5.59649"
                           zFract="0.67635168"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26374"
                           xFract="0.14296941"
                           y3="7.43731"
                           yFract="0.84139762"
                           z3="6.84313"
                           zFract="0.82701165"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2655"
                           xFract="0.36943249"
                           y3="8.58722"
                           yFract="0.97148921"
                           z3="8.24253"
                           zFract="0.99613311"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45651"
                           xFract="0.50417381"
                           y3="1.34396"
                           yFract="0.15204486"
                           z3="1.25404"
                           zFract="0.15155429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23068"
                           xFract="0.36549323"
                           y3="8.76692"
                           yFract="0.99181903"
                           z3="2.85734"
                           zFract="0.34531764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4770"
                           xFract="0.50649188"
                           y3="1.49046"
                           yFract="0.16861869"
                           z3="4.24246"
                           zFract="0.51271331"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12822"
                           xFract="0.35390173"
                           y3="0.0177"
                           yFract="0.00200244"
                           z3="5.66162"
                           zFract="0.68422282"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47616"
                           xFract="0.50639685"
                           y3="1.78931"
                           yFract="0.20242819"
                           z3="6.8343"
                           zFract="0.82594452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10717"
                           xFract="0.3515203"
                           y3="2.8704"
                           yFract="0.32473404"
                           z3="0.22587"
                           zFract="0.02729703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37538"
                           xFract="0.49499541"
                           y3="4.79512"
                           yFract="0.54248143"
                           z3="1.44107"
                           zFract="0.17415739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90632"
                           xFract="0.32879774"
                           y3="2.75395"
                           yFract="0.31155982"
                           z3="2.64959"
                           zFract="0.32021046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31154"
                           xFract="0.48777306"
                           y3="4.60458"
                           yFract="0.52092526"
                           z3="3.9530"
                           zFract="0.47773125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.01636"
                           xFract="0.34124678"
                           y3="2.94947"
                           yFract="0.33367939"
                           z3="5.39882"
                           zFract="0.6524627"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23579"
                           xFract="0.47920332"
                           y3="4.4681"
                           yFract="0.50548501"
                           z3="7.02482"
                           zFract="0.84896941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.95559"
                           xFract="0.33437175"
                           y3="6.12804"
                           yFract="0.69327731"
                           z3="0.19194"
                           zFract="0.02319649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5819"
                           xFract="0.51835943"
                           y3="7.26938"
                           yFract="0.82239936"
                           z3="1.57186"
                           zFract="0.18996374"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.5016"
                           xFract="0.28301096"
                           y3="6.03887"
                           yFract="0.68318933"
                           z3="2.7417"
                           zFract="0.33134222"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.30756"
                           xFract="0.4873228"
                           y3="7.25555"
                           yFract="0.82083475"
                           z3="4.27929"
                           zFract="0.51716432"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89364"
                           xFract="0.32736323"
                           y3="5.96963"
                           yFract="0.67535607"
                           z3="5.74844"
                           zFract="0.69471527"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.83336"
                           xFract="0.54680759"
                           y3="7.04835"
                           yFract="0.7973938"
                           z3="6.80232"
                           zFract="0.82207965"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.75589"
                           xFract="0.65117524"
                           y3="0.04721"
                           yFract="0.00534096"
                           z3="7.99853"
                           zFract="0.96664502"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14872"
                           xFract="0.80874886"
                           y3="1.49198"
                           yFract="0.16879065"
                           z3="1.31486"
                           zFract="0.15890456"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.75422"
                           xFract="0.65098631"
                           y3="8.81718"
                           yFract="0.99750504"
                           z3="2.94201"
                           zFract="0.35555025"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.9823"
                           xFract="0.78992143"
                           y3="1.66307"
                           yFract="0.1881464"
                           z3="4.16235"
                           zFract="0.50303179"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01665"
                           xFract="0.68067554"
                           y3="8.82231"
                           yFract="0.99808541"
                           z3="5.52094"
                           zFract="0.66722125"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09435"
                           xFract="0.80259787"
                           y3="1.79271"
                           yFract="0.20281283"
                           z3="6.81857"
                           zFract="0.82404351"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.95188"
                           xFract="0.67334798"
                           y3="3.22517"
                           yFract="0.36486987"
                           z3="0.00544"
                           zFract="0.00065744"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35395"
                           xFract="0.83196693"
                           y3="4.40546"
                           yFract="0.49839842"
                           z3="1.51172"
                           zFract="0.18269565"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67076"
                           xFract="0.64154431"
                           y3="3.05663"
                           yFract="0.34580261"
                           z3="2.42368"
                           zFract="0.2929086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.22982"
                           xFract="0.81792386"
                           y3="4.25007"
                           yFract="0.48081884"
                           z3="3.84141"
                           zFract="0.46424529"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.50657"
                           xFract="0.62296917"
                           y3="3.32203"
                           yFract="0.37582784"
                           z3="5.41047"
                           zFract="0.65387063"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39886"
                           xFract="0.83704769"
                           y3="4.13502"
                           yFract="0.46780301"
                           z3="6.7879"
                           zFract="0.82033695"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06827"
                           xFract="0.68651541"
                           y3="5.77644"
                           yFract="0.6535001"
                           z3="0.19774"
                           zFract="0.02389744"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.10358"
                           xFract="0.80364208"
                           y3="7.56236"
                           yFract="0.85554477"
                           z3="1.15165"
                           zFract="0.13918017"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07552"
                           xFract="0.68733562"
                           y3="6.09269"
                           yFract="0.68927809"
                           z3="2.97141"
                           zFract="0.35910332"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.83274"
                           xFract="0.8861334"
                           y3="7.16787"
                           yFract="0.81091534"
                           z3="4.58195"
                           zFract="0.55374164"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16394"
                           xFract="0.69733875"
                           y3="5.62762"
                           yFract="0.6366638"
                           z3="5.52921"
                           zFract="0.6682207"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42892"
                           xFract="0.84044844"
                           y3="7.18829"
                           yFract="0.81322549"
                           z3="6.8946"
                           zFract="0.83323195"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a3 a50" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.808">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="8.61147"
                           xFract="0.97423266"
                           y3="0.22213"
                           yFract="0.02513001"
                           z3="8.01736"
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                     <atom elementType="Cu"
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                           xFract="0.18347632"
                           y3="1.33813"
                           yFract="0.1513853"
                           z3="1.17853"
                           zFract="0.14242869"/>
                     <atom elementType="Cu"
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                           xFract="0.95739863"
                           y3="0.00198"
                           yFract="0.000224"
                           z3="2.82354"
                           zFract="0.34123281"/>
                     <atom elementType="Cu"
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                           xFract="0.18751965"
                           y3="1.01993"
                           yFract="0.1153867"
                           z3="4.09203"
                           zFract="0.49453342"/>
                     <atom elementType="Cu"
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                           x3="8.83387"
                           xFract="0.99939322"
                           y3="0.50486"
                           yFract="0.05711581"
                           z3="5.5110"
                           zFract="0.66601997"/>
                     <atom elementType="Cu"
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                           x3="1.55217"
                           xFract="0.17560007"
                           y3="1.55518"
                           yFract="0.17594059"
                           z3="6.96772"
                           zFract="0.84206871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73049"
                           xFract="0.98769763"
                           y3="2.89799"
                           yFract="0.32785535"
                           z3="0.00034"
                           zFract="0.00004109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53896"
                           xFract="0.17410559"
                           y3="4.33787"
                           yFract="0.49075183"
                           z3="1.39596"
                           zFract="0.16870572"/>
                     <atom elementType="Cu"
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                           x3="0.04532"
                           xFract="0.00512714"
                           y3="2.58202"
                           yFract="0.29210904"
                           z3="2.81539"
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                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49181"
                           xFract="0.16877142"
                           y3="4.1596"
                           yFract="0.47058379"
                           z3="4.09498"
                           zFract="0.49488994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10965"
                           xFract="0.01240492"
                           y3="2.98581"
                           yFract="0.3377906"
                           z3="5.45089"
                           zFract="0.6587555"/>
                     <atom elementType="Cu"
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                           x3="1.69384"
                           xFract="0.19162748"
                           y3="4.2605"
                           yFract="0.48199881"
                           z3="6.91233"
                           zFract="0.83537467"/>
                     <atom elementType="Cu"
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                           xFract="0.00066182"
                           y3="5.67281"
                           yFract="0.64177624"
                           z3="0.0275"
                           zFract="0.00332345"/>
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                           xFract="0.14917809"
                           y3="7.61668"
                           yFract="0.8616901"
                           z3="1.22676"
                           zFract="0.14825742"/>
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                           xFract="0.99167309"
                           y3="6.0764"
                           yFract="0.68743517"
                           z3="2.56759"
                           zFract="0.31030053"/>
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                           y3="7.4432"
                           yFract="0.84206396"
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                           xFract="0.02551352"
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                           yFract="0.62633598"
                           z3="5.60679"
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                           xFract="0.14500352"
                           y3="7.43001"
                           yFract="0.84057175"
                           z3="6.83422"
                           zFract="0.82593486"/>
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                           x3="3.26766"
                           xFract="0.36967685"
                           y3="8.59698"
                           yFract="0.97259338"
                           z3="8.2461"
                           zFract="0.99656456"/>
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                           xFract="0.50409122"
                           y3="1.34571"
                           yFract="0.15224284"
                           z3="1.24281"
                           zFract="0.15019711"/>
                     <atom elementType="Cu"
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                           x3="3.2254"
                           xFract="0.36489589"
                           y3="8.75735"
                           yFract="0.99073636"
                           z3="2.85879"
                           zFract="0.34549287"/>
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                           x3="4.4674"
                           xFract="0.50540581"
                           y3="1.48899"
                           yFract="0.16845239"
                           z3="4.25002"
                           zFract="0.51362696"/>
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                           x3="3.12858"
                           xFract="0.35394245"
                           y3="0.00719"
                           yFract="0.00081342"
                           z3="5.64999"
                           zFract="0.6828173"/>
                     <atom elementType="Cu"
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                           xFract="0.50852034"
                           y3="1.78186"
                           yFract="0.20158535"
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                           zFract="0.02717859"/>
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                           xFract="0.49511193"
                           y3="4.79712"
                           yFract="0.54270769"
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                           zFract="0.17389877"/>
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                           xFract="0.32770941"
                           y3="2.76722"
                           yFract="0.31306108"
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                           xFract="0.48872563"
                           y3="4.59952"
                           yFract="0.52035281"
                           z3="3.94638"
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                           xFract="0.33991975"
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                           yFract="0.33508222"
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                           zFract="0.6533703"/>
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                           y3="4.44726"
                           yFract="0.50312734"
                           z3="7.04782"
                           zFract="0.85174902"/>
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                           xFract="0.33340108"
                           y3="6.12276"
                           yFract="0.69267997"
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                           yFract="0.82283492"
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s9;s6s9s10;s11;s8;s13;;;s10s11s12s16;s16s17;;;s16;;s4s6s22;s22s23;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s28s33;s12s16s18s28s30s34;s19s30s34s35;s24;s3s7;s21s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s40s41;s26s38;s7s15s43;s20s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s15s32s39s49;s26s28s32s34s44s46s50;s15s51;s28s36s46s47s48s51s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.809">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61943"
                           xFract="0.97513319"
                           y3="0.2198"
                           yFract="0.02486641"
                           z3="8.01356"
                           zFract="0.96846144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60897"
                           xFract="0.18202596"
                           y3="1.35127"
                           yFract="0.15287185"
                           z3="1.17455"
                           zFract="0.1419477"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45609"
                           xFract="0.95665422"
                           y3="0.00408"
                           yFract="0.00046158"
                           z3="2.8161"
                           zFract="0.34033367"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64767"
                           xFract="0.18640417"
                           y3="1.01473"
                           yFract="0.11479842"
                           z3="4.09842"
                           zFract="0.49530567"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83752"
                           xFract="0.99980615"
                           y3="0.51638"
                           yFract="0.05841909"
                           z3="5.51315"
                           zFract="0.6662798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55901"
                           xFract="0.17637389"
                           y3="1.55165"
                           yFract="0.17554124"
                           z3="6.9549"
                           zFract="0.84051938"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73405"
                           xFract="0.98810038"
                           y3="2.89054"
                           yFract="0.32701252"
                           z3="8.27336"
                           zFract="0.999859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53825"
                           xFract="0.17402527"
                           y3="4.35489"
                           yFract="0.49267733"
                           z3="1.38597"
                           zFract="0.1674984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04663"
                           xFract="0.00527534"
                           y3="2.56278"
                           yFract="0.28993238"
                           z3="2.79931"
                           zFract="0.33830455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50069"
                           xFract="0.16977603"
                           y3="4.16173"
                           yFract="0.47082476"
                           z3="4.10508"
                           zFract="0.49611055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11567"
                           xFract="0.01308598"
                           y3="3.00657"
                           yFract="0.34013922"
                           z3="5.4326"
                           zFract="0.65654511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67401"
                           xFract="0.18938407"
                           y3="4.24243"
                           yFract="0.47995451"
                           z3="6.92273"
                           zFract="0.83663154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83674"
                           xFract="0.99971791"
                           y3="5.66806"
                           yFract="0.64123886"
                           z3="0.04485"
                           zFract="0.00542025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30902"
                           xFract="0.14809203"
                           y3="7.62542"
                           yFract="0.86267887"
                           z3="1.22056"
                           zFract="0.14750814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78195"
                           xFract="0.9935194"
                           y3="6.07258"
                           yFract="0.68700301"
                           z3="2.55974"
                           zFract="0.30935183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54047"
                           xFract="0.17427642"
                           y3="7.44199"
                           yFract="0.84192707"
                           z3="4.27048"
                           zFract="0.51609961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23999"
                           xFract="0.02715054"
                           y3="5.52754"
                           yFract="0.62534155"
                           z3="5.61711"
                           zFract="0.67884366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29971"
                           xFract="0.14703877"
                           y3="7.42324"
                           yFract="0.83980585"
                           z3="6.8258"
                           zFract="0.82491728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26885"
                           xFract="0.36981148"
                           y3="8.60696"
                           yFract="0.97372244"
                           z3="8.24861"
                           zFract="0.9968679"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45591"
                           xFract="0.50410593"
                           y3="1.34717"
                           yFract="0.15240801"
                           z3="1.23249"
                           zFract="0.14894991"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21927"
                           xFract="0.36420239"
                           y3="8.74772"
                           yFract="0.9896469"
                           z3="2.85865"
                           zFract="0.34547595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45755"
                           xFract="0.50429146"
                           y3="1.48771"
                           yFract="0.16830758"
                           z3="4.25689"
                           zFract="0.51445722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12907"
                           xFract="0.35399789"
                           y3="8.83538"
                           yFract="0.99956405"
                           z3="5.63944"
                           zFract="0.68154231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51353"
                           xFract="0.51062459"
                           y3="1.77289"
                           yFract="0.20057056"
                           z3="6.82952"
                           zFract="0.82536685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12164"
                           xFract="0.35315732"
                           y3="2.8700"
                           yFract="0.32468879"
                           z3="0.22277"
                           zFract="0.02692239"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37663"
                           xFract="0.49513682"
                           y3="4.79788"
                           yFract="0.54279367"
                           z3="1.4375"
                           zFract="0.17372595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88786"
                           xFract="0.32670932"
                           y3="2.78064"
                           yFract="0.31457931"
                           z3="2.63867"
                           zFract="0.31889075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32737"
                           xFract="0.48956394"
                           y3="4.59525"
                           yFract="0.51986974"
                           z3="3.93931"
                           zFract="0.47607678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9924"
                           xFract="0.33853614"
                           y3="2.9741"
                           yFract="0.33646583"
                           z3="5.41371"
                           zFract="0.6542622"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24416"
                           xFract="0.48015023"
                           y3="4.42721"
                           yFract="0.50085904"
                           z3="7.07126"
                           zFract="0.85458181"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.93726"
                           xFract="0.33229804"
                           y3="6.11736"
                           yFract="0.69206906"
                           z3="0.18588"
                           zFract="0.02246412"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58262"
                           xFract="0.51844088"
                           y3="7.27721"
                           yFract="0.82328519"
                           z3="1.55019"
                           zFract="0.18734485"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.53264"
                           xFract="0.28652258"
                           y3="6.02052"
                           yFract="0.68111336"
                           z3="2.74088"
                           zFract="0.33124312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31008"
                           xFract="0.48760789"
                           y3="7.28007"
                           yFract="0.82360874"
                           z3="4.24425"
                           zFract="0.51292964"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88928"
                           xFract="0.32686997"
                           y3="5.97527"
                           yFract="0.67599413"
                           z3="5.74664"
                           zFract="0.69449773"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.80651"
                           xFract="0.54377"
                           y3="7.05415"
                           yFract="0.79804997"
                           z3="6.82033"
                           zFract="0.82425621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.76557"
                           xFract="0.65227036"
                           y3="0.05346"
                           yFract="0.00604804"
                           z3="8.0082"
                           zFract="0.96781367"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16507"
                           xFract="0.81059857"
                           y3="1.48982"
                           yFract="0.16854629"
                           z3="1.3401"
                           zFract="0.16195488"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76041"
                           xFract="0.6516866"
                           y3="8.80123"
                           yFract="0.99570059"
                           z3="2.92813"
                           zFract="0.35387281"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.95977"
                           xFract="0.78737257"
                           y3="1.67447"
                           yFract="0.18943611"
                           z3="4.15288"
                           zFract="0.50188732"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0259"
                           xFract="0.68172201"
                           y3="0.02547"
                           yFract="0.00288147"
                           z3="5.53754"
                           zFract="0.6692274"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08212"
                           xFract="0.80121427"
                           y3="1.80179"
                           yFract="0.20384007"
                           z3="6.82224"
                           zFract="0.82448704"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96934"
                           xFract="0.67532326"
                           y3="3.23772"
                           yFract="0.36628968"
                           z3="8.27376"
                           zFract="0.99990734"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33176"
                           xFract="0.82945654"
                           y3="4.39802"
                           yFract="0.49755672"
                           z3="1.52953"
                           zFract="0.18484804"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.64935"
                           xFract="0.63912216"
                           y3="3.06365"
                           yFract="0.34659679"
                           z3="2.41358"
                           zFract="0.29168798"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.22653"
                           xFract="0.81755166"
                           y3="4.23437"
                           yFract="0.47904267"
                           z3="3.88087"
                           zFract="0.46901414"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51058"
                           xFract="0.62342283"
                           y3="3.29354"
                           yFract="0.37260471"
                           z3="5.41908"
                           zFract="0.65491118"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40178"
                           xFract="0.83737804"
                           y3="4.11919"
                           yFract="0.46601213"
                           z3="6.78412"
                           zFract="0.81988013"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05412"
                           xFract="0.68491459"
                           y3="5.76677"
                           yFract="0.65240612"
                           z3="0.19619"
                           zFract="0.02371012"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.11969"
                           xFract="0.80546464"
                           y3="7.56747"
                           yFract="0.85612288"
                           z3="1.18983"
                           zFract="0.14379433"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07614"
                           xFract="0.68740576"
                           y3="6.11347"
                           yFract="0.69162897"
                           z3="2.94721"
                           zFract="0.35617868"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.84149"
                           xFract="0.8871233"
                           y3="7.18474"
                           yFract="0.81282387"
                           z3="4.60558"
                           zFract="0.5565974"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17244"
                           xFract="0.69830037"
                           y3="5.60957"
                           yFract="0.63462177"
                           z3="5.53775"
                           zFract="0.66925278"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40761"
                           xFract="0.8380376"
                           y3="7.2018"
                           yFract="0.8147539"
                           z3="6.87762"
                           zFract="0.83117987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s1;;s2s4;s9;s6s9s10;s11;;;s13;;s10s11s12s16;s16s17;;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s34s35;s24;s3;s21s32s34;s3s5s22;s22s24s37s40;s1s5s7s24s37s40s41;s24s30s42;s13s15;s20s26s28s38s40s44;s40s44s45;s22s24s28s29s30s40s42s46;s7s42s43s47;s26s32s44;s15s32s39s49;s26s28s32s34s44s46s50;s15s51;s28s36s46s47s48s51s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.810">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62739"
                           xFract="0.97603372"
                           y3="0.21731"
                           yFract="0.02458471"
                           z3="8.01038"
                           zFract="0.96807713"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59518"
                           xFract="0.18046587"
                           y3="1.36337"
                           yFract="0.15424075"
                           z3="1.17128"
                           zFract="0.14155251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4502"
                           xFract="0.95598787"
                           y3="0.00613"
                           yFract="0.0006935"
                           z3="2.8089"
                           zFract="0.33946353"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63783"
                           xFract="0.18529095"
                           y3="1.01211"
                           yFract="0.11450201"
                           z3="4.10386"
                           zFract="0.49596311"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83915"
                           xFract="0.99999055"
                           y3="0.5264"
                           yFract="0.05955268"
                           z3="5.51579"
                           zFract="0.66659885"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56694"
                           xFract="0.17727103"
                           y3="1.54819"
                           yFract="0.1751498"
                           z3="6.94211"
                           zFract="0.83897367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73865"
                           xFract="0.98862079"
                           y3="2.88296"
                           yFract="0.32615498"
                           z3="8.27275"
                           zFract="0.99978528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53676"
                           xFract="0.1738567"
                           y3="4.37149"
                           yFract="0.49455533"
                           z3="1.37583"
                           zFract="0.16627295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04824"
                           xFract="0.00545749"
                           y3="2.54391"
                           yFract="0.28779758"
                           z3="2.78289"
                           zFract="0.33632014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.51015"
                           xFract="0.17084626"
                           y3="4.16571"
                           yFract="0.47127503"
                           z3="4.11336"
                           zFract="0.49711121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12104"
                           xFract="0.0136935"
                           y3="3.0257"
                           yFract="0.34230344"
                           z3="5.41434"
                           zFract="0.65433833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65398"
                           xFract="0.18711803"
                           y3="4.22405"
                           yFract="0.47787515"
                           z3="6.93487"
                           zFract="0.83809869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82833"
                           xFract="0.99876647"
                           y3="5.66391"
                           yFract="0.64076936"
                           z3="0.06172"
                           zFract="0.00745904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29899"
                           xFract="0.14695731"
                           y3="7.6346"
                           yFract="0.86371743"
                           z3="1.21448"
                           zFract="0.14677335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79849"
                           xFract="0.99539061"
                           y3="6.06865"
                           yFract="0.6865584"
                           z3="2.55258"
                           zFract="0.30848653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53098"
                           xFract="0.1732028"
                           y3="7.44096"
                           yFract="0.84181055"
                           z3="4.28124"
                           zFract="0.51739999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25406"
                           xFract="0.02874231"
                           y3="5.51907"
                           yFract="0.62438332"
                           z3="5.62737"
                           zFract="0.68008361"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31754"
                           xFract="0.14905591"
                           y3="7.41709"
                           yFract="0.83911009"
                           z3="6.81803"
                           zFract="0.82397825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26897"
                           xFract="0.36982505"
                           y3="8.61705"
                           yFract="0.97486394"
                           z3="8.25001"
                           zFract="0.99703709"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45694"
                           xFract="0.50422245"
                           y3="1.34833"
                           yFract="0.15253924"
                           z3="1.22329"
                           zFract="0.14783806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2122"
                           xFract="0.36340255"
                           y3="8.73825"
                           yFract="0.98857554"
                           z3="2.8568"
                           zFract="0.34525238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44744"
                           xFract="0.5031477"
                           y3="1.4866"
                           yFract="0.168182"
                           z3="4.26295"
                           zFract="0.51518959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1297"
                           xFract="0.35406916"
                           y3="8.82382"
                           yFract="0.99825624"
                           z3="5.63007"
                           zFract="0.68040992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53165"
                           xFract="0.51267454"
                           y3="1.76244"
                           yFract="0.19938833"
                           z3="6.8283"
                           zFract="0.82521941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12818"
                           xFract="0.3538972"
                           y3="2.8718"
                           yFract="0.32489242"
                           z3="0.21953"
                           zFract="0.02653082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37598"
                           xFract="0.49506329"
                           y3="4.79743"
                           yFract="0.54274276"
                           z3="1.43679"
                           zFract="0.17364014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87985"
                           xFract="0.32580314"
                           y3="2.7941"
                           yFract="0.31610207"
                           z3="2.6348"
                           zFract="0.31842305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33381"
                           xFract="0.49029251"
                           y3="4.59176"
                           yFract="0.51947491"
                           z3="3.9319"
                           zFract="0.47518126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97998"
                           xFract="0.33713104"
                           y3="2.98597"
                           yFract="0.3378087"
                           z3="5.42104"
                           zFract="0.65514805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24866"
                           xFract="0.48065932"
                           y3="4.4082"
                           yFract="0.4987084"
                           z3="7.09484"
                           zFract="0.85743152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.92639"
                           xFract="0.3310683"
                           y3="6.11194"
                           yFract="0.69145588"
                           z3="0.18053"
                           zFract="0.02181756"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58244"
                           xFract="0.51842052"
                           y3="7.28131"
                           yFract="0.82374903"
                           z3="1.53805"
                           zFract="0.1858777"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.55016"
                           xFract="0.28850465"
                           y3="6.01118"
                           yFract="0.6800567"
                           z3="2.7402"
                           zFract="0.33116094"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31285"
                           xFract="0.48792127"
                           y3="7.29064"
                           yFract="0.82480455"
                           z3="4.22731"
                           zFract="0.51088239"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8870"
                           xFract="0.32661203"
                           y3="5.97753"
                           yFract="0.67624981"
                           z3="5.74452"
                           zFract="0.69424152"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.79123"
                           xFract="0.54204134"
                           y3="7.05765"
                           yFract="0.79844593"
                           z3="6.82971"
                           zFract="0.82538981"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77149"
                           xFract="0.6529401"
                           y3="0.05631"
                           yFract="0.00637046"
                           z3="8.01339"
                           zFract="0.96844089"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17317"
                           xFract="0.81151493"
                           y3="1.48812"
                           yFract="0.16835396"
                           z3="1.35284"
                           zFract="0.16349455"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.76538"
                           xFract="0.65224886"
                           y3="8.7929"
                           yFract="0.9947582"
                           z3="2.92095"
                           zFract="0.35300509"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.95009"
                           xFract="0.78627745"
                           y3="1.68146"
                           yFract="0.1902269"
                           z3="4.14761"
                           zFract="0.50125042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02994"
                           xFract="0.68217906"
                           y3="0.04512"
                           yFract="0.00510452"
                           z3="5.54586"
                           zFract="0.6702329"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0767"
                           xFract="0.80060109"
                           y3="1.80435"
                           yFract="0.20412969"
                           z3="6.82288"
                           zFract="0.82456438"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9751"
                           xFract="0.6759749"
                           y3="3.2428"
                           yFract="0.36686439"
                           z3="8.27226"
                           zFract="0.99972607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32349"
                           xFract="0.82852093"
                           y3="4.39379"
                           yFract="0.49707817"
                           z3="1.53846"
                           zFract="0.18592725"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.63745"
                           xFract="0.63777589"
                           y3="3.06581"
                           yFract="0.34684116"
                           z3="2.41127"
                           zFract="0.29140881"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2271"
                           xFract="0.81761614"
                           y3="4.22596"
                           yFract="0.47809123"
                           z3="3.90249"
                           zFract="0.47162698"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.51494"
                           xFract="0.62391609"
                           y3="3.27827"
                           yFract="0.37087718"
                           z3="5.42308"
                           zFract="0.65539459"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40453"
                           xFract="0.83768915"
                           y3="4.11454"
                           yFract="0.46548606"
                           z3="6.78196"
                           zFract="0.81961909"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04698"
                           xFract="0.68410683"
                           y3="5.76203"
                           yFract="0.65186987"
                           z3="0.19253"
                           zFract="0.0232678"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.12999"
                           xFract="0.8066299"
                           y3="7.57055"
                           yFract="0.85647132"
                           z3="1.20995"
                           zFract="0.14622589"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07732"
                           xFract="0.68753925"
                           y3="6.12405"
                           yFract="0.69282591"
                           z3="2.93528"
                           zFract="0.35473691"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.8447"
                           xFract="0.88748645"
                           y3="7.1949"
                           yFract="0.81397329"
                           z3="4.61478"
                           zFract="0.55770924"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.1751"
                           xFract="0.6986013"
                           y3="5.60193"
                           yFract="0.63375744"
                           z3="5.54077"
                           zFract="0.66961776"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39736"
                           xFract="0.83687799"
                           y3="7.20915"
                           yFract="0.81558542"
                           z3="6.87069"
                           zFract="0.83034236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s1;;s2s4;s9;s6s9s10;s6s11;;;s13;;s10s11s12s16;s16s17;;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s34s35;s24;s3;s21s32s34;s3s5s22;s22s24s37s40;s1s5s7s24s37s40s41;s24s30s42;s13s15;s20s26s28s38s40s44;s40s44s45;s22s24s28s29s30s40s42s46;s7s42s43s47;s26s32s44;s15s32s39s49;s26s28s32s34s39s44s46s50;s15s51;s28s36s46s47s48s51s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.811">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63528"
                           xFract="0.97692634"
                           y3="0.21469"
                           yFract="0.02428831"
                           z3="8.00779"
                           zFract="0.96776412"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58056"
                           xFract="0.17881188"
                           y3="1.37437"
                           yFract="0.1554852"
                           z3="1.16868"
                           zFract="0.14123829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44513"
                           xFract="0.95541429"
                           y3="0.0081"
                           yFract="0.00091637"
                           z3="2.80213"
                           zFract="0.33864535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6282"
                           xFract="0.18420149"
                           y3="1.01209"
                           yFract="0.11449975"
                           z3="4.10821"
                           zFract="0.49648882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83855"
                           xFract="0.99992267"
                           y3="0.53488"
                           yFract="0.06051203"
                           z3="5.51898"
                           zFract="0.66698437"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57598"
                           xFract="0.17829374"
                           y3="1.54483"
                           yFract="0.17476968"
                           z3="6.92945"
                           zFract="0.83744367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74421"
                           xFract="0.9892498"
                           y3="2.87528"
                           yFract="0.32528612"
                           z3="8.27303"
                           zFract="0.99981912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53454"
                           xFract="0.17360555"
                           y3="4.38748"
                           yFract="0.49636431"
                           z3="1.36561"
                           zFract="0.16503784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05017"
                           xFract="0.00567583"
                           y3="2.52563"
                           yFract="0.28572953"
                           z3="2.76633"
                           zFract="0.33431882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52021"
                           xFract="0.17198437"
                           y3="4.1717"
                           yFract="0.47195269"
                           z3="4.11952"
                           zFract="0.49785567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12557"
                           xFract="0.01420598"
                           y3="3.04285"
                           yFract="0.34424365"
                           z3="5.39627"
                           zFract="0.65215452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63394"
                           xFract="0.18485087"
                           y3="4.2055"
                           yFract="0.47577655"
                           z3="6.94876"
                           zFract="0.83977734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81978"
                           xFract="0.99779919"
                           y3="5.66046"
                           yFract="0.64037906"
                           z3="0.0779"
                           zFract="0.00941444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28866"
                           xFract="0.14578866"
                           y3="7.64415"
                           yFract="0.86479784"
                           z3="1.20854"
                           zFract="0.14605548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81517"
                           xFract="0.99727765"
                           y3="6.06464"
                           yFract="0.68610474"
                           z3="2.54626"
                           zFract="0.30772274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52032"
                           xFract="0.17199681"
                           y3="7.44001"
                           yFract="0.84170307"
                           z3="4.29211"
                           zFract="0.51871366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2675"
                           xFract="0.03026281"
                           y3="5.51121"
                           yFract="0.62349411"
                           z3="5.63744"
                           zFract="0.6813006"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33502"
                           xFract="0.15103346"
                           y3="7.41167"
                           yFract="0.83849691"
                           z3="6.81106"
                           zFract="0.8231359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26793"
                           xFract="0.3697074"
                           y3="8.62719"
                           yFract="0.9760111"
                           z3="8.25025"
                           zFract="0.99706609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45889"
                           xFract="0.50444306"
                           y3="1.3492"
                           yFract="0.15263767"
                           z3="1.21537"
                           zFract="0.14688091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20412"
                           xFract="0.36248844"
                           y3="8.72911"
                           yFract="0.98754151"
                           z3="2.85319"
                           zFract="0.3448161"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43704"
                           xFract="0.50197113"
                           y3="1.48563"
                           yFract="0.16807227"
                           z3="4.26806"
                           zFract="0.51580715"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13049"
                           xFract="0.35415854"
                           y3="8.81182"
                           yFract="0.99689866"
                           z3="5.62197"
                           zFract="0.67943101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54901"
                           xFract="0.51463851"
                           y3="1.75056"
                           yFract="0.19804432"
                           z3="6.82786"
                           zFract="0.82516623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13406"
                           xFract="0.35456242"
                           y3="2.87478"
                           yFract="0.32522956"
                           z3="0.21528"
                           zFract="0.0260172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37441"
                           xFract="0.49488567"
                           y3="4.79582"
                           yFract="0.54256062"
                           z3="1.43676"
                           zFract="0.17363652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87269"
                           xFract="0.32499311"
                           y3="2.80752"
                           yFract="0.3176203"
                           z3="2.63199"
                           zFract="0.31808345"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33934"
                           xFract="0.49091813"
                           y3="4.58902"
                           yFract="0.51916493"
                           z3="3.92433"
                           zFract="0.4742664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96771"
                           xFract="0.33574291"
                           y3="2.99733"
                           yFract="0.33909388"
                           z3="5.42836"
                           zFract="0.65603269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25325"
                           xFract="0.4811786"
                           y3="4.39047"
                           yFract="0.49670257"
                           z3="7.11822"
                           zFract="0.86025706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.91446"
                           xFract="0.32971863"
                           y3="6.10656"
                           yFract="0.69084723"
                           z3="0.1737"
                           zFract="0.02099214"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58185"
                           xFract="0.51835377"
                           y3="7.2855"
                           yFract="0.82422305"
                           z3="1.5250"
                           zFract="0.18430057"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.56882"
                           xFract="0.2906157"
                           y3="6.00202"
                           yFract="0.67902041"
                           z3="2.73947"
                           zFract="0.33107271"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31669"
                           xFract="0.48835569"
                           y3="7.29982"
                           yFract="0.8258431"
                           z3="4.21105"
                           zFract="0.50891733"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88484"
                           xFract="0.32636767"
                           y3="5.9791"
                           yFract="0.67642743"
                           z3="5.74163"
                           zFract="0.69389226"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.77491"
                           xFract="0.54019503"
                           y3="7.06151"
                           yFract="0.79888262"
                           z3="6.83921"
                           zFract="0.82653791"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.77822"
                           xFract="0.65370148"
                           y3="0.0588"
                           yFract="0.00665216"
                           z3="8.01888"
                           zFract="0.96910437"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18105"
                           xFract="0.81240642"
                           y3="1.48609"
                           yFract="0.16812431"
                           z3="1.36544"
                           zFract="0.16501729"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77147"
                           xFract="0.65293784"
                           y3="8.78459"
                           yFract="0.99381807"
                           z3="2.91376"
                           zFract="0.35213615"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.94159"
                           xFract="0.78531583"
                           y3="1.68925"
                           yFract="0.1911082"
                           z3="4.14191"
                           zFract="0.50056156"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0335"
                           xFract="0.68258181"
                           y3="0.06347"
                           yFract="0.00718049"
                           z3="5.55407"
                           zFract="0.6712251"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0720"
                           xFract="0.80006937"
                           y3="1.80554"
                           yFract="0.20426432"
                           z3="6.82277"
                           zFract="0.82455109"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97892"
                           xFract="0.67640707"
                           y3="3.24691"
                           yFract="0.36732936"
                           z3="8.27201"
                           zFract="0.99969585"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3172"
                           xFract="0.82780933"
                           y3="4.38929"
                           yFract="0.49656907"
                           z3="1.54749"
                           zFract="0.18701855"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62485"
                           xFract="0.63635043"
                           y3="3.06698"
                           yFract="0.34697352"
                           z3="2.41085"
                           zFract="0.29135806"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.22908"
                           xFract="0.81784014"
                           y3="4.21734"
                           yFract="0.47711603"
                           z3="3.92496"
                           zFract="0.47434254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.52067"
                           xFract="0.62456434"
                           y3="3.26266"
                           yFract="0.36911119"
                           z3="5.42679"
                           zFract="0.65584295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40827"
                           xFract="0.83811226"
                           y3="4.11215"
                           yFract="0.46521568"
                           z3="6.77961"
                           zFract="0.81933508"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04005"
                           xFract="0.68332282"
                           y3="5.7576"
                           yFract="0.6513687"
                           z3="0.18699"
                           zFract="0.02259827"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.14165"
                           xFract="0.80794901"
                           y3="7.57379"
                           yFract="0.85683787"
                           z3="1.23032"
                           zFract="0.14868766"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07919"
                           xFract="0.68775081"
                           y3="6.1345"
                           yFract="0.69400814"
                           z3="2.92369"
                           zFract="0.35333622"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.84722"
                           xFract="0.88777155"
                           y3="7.2060"
                           yFract="0.81522906"
                           z3="4.6221"
                           zFract="0.55859388"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17651"
                           xFract="0.69876081"
                           y3="5.5954"
                           yFract="0.63301869"
                           z3="5.54301"
                           zFract="0.66988847"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38744"
                           xFract="0.83575572"
                           y3="7.21682"
                           yFract="0.81645315"
                           z3="6.86507"
                           zFract="0.82966317"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s1;;s2s4;s9;s6s9s10;s6s11;;;s13;;s10s11s12s16;s16s17;;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s34s35;s24;s3;s21s32s34;s3s5s22;s22s24s37s40;s1s5s7s24s37s40s41;s24s30s42;s13s15;s20s26s28s38s40s44;s40s44s45;s22s24s28s29s30s40s42s46;s7s42s43s47;s26s32s44;s15s32s39s49;s26s28s32s34s39s44s46s50;s15s51;s28s36s46s47s48s51s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.812">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64303"
                           xFract="0.97780311"
                           y3="0.21195"
                           yFract="0.02397832"
                           z3="8.00575"
                           zFract="0.96751758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56529"
                           xFract="0.17708436"
                           y3="1.38423"
                           yFract="0.15660068"
                           z3="1.16669"
                           zFract="0.14099779"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44098"
                           xFract="0.95494479"
                           y3="0.00995"
                           yFract="0.00112566"
                           z3="2.79594"
                           zFract="0.33789727"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61897"
                           xFract="0.18315728"
                           y3="1.01465"
                           yFract="0.11478936"
                           z3="4.11134"
                           zFract="0.49686709"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8356"
                           xFract="0.99958893"
                           y3="0.5418"
                           yFract="0.06129491"
                           z3="5.52274"
                           zFract="0.66743878"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5861"
                           xFract="0.17943864"
                           y3="1.54156"
                           yFract="0.17439974"
                           z3="6.91702"
                           zFract="0.83594147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75061"
                           xFract="0.98997385"
                           y3="2.86753"
                           yFract="0.32440935"
                           z3="8.27419"
                           zFract="0.99995931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.53166"
                           xFract="0.17327973"
                           y3="4.40266"
                           yFract="0.49808165"
                           z3="1.35538"
                           zFract="0.16380151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05247"
                           xFract="0.00593604"
                           y3="2.50817"
                           yFract="0.28375424"
                           z3="2.74981"
                           zFract="0.33232233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53088"
                           xFract="0.17319149"
                           y3="4.17981"
                           yFract="0.47287019"
                           z3="4.12331"
                           zFract="0.4983137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12912"
                           xFract="0.0146076"
                           y3="3.05774"
                           yFract="0.34592818"
                           z3="5.37853"
                           zFract="0.65001059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6141"
                           xFract="0.18260633"
                           y3="4.18692"
                           yFract="0.47367456"
                           z3="6.96443"
                           zFract="0.8416711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8110"
                           xFract="0.99680589"
                           y3="5.6578"
                           yFract="0.64007812"
                           z3="0.09321"
                           zFract="0.01126469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27813"
                           xFract="0.14459738"
                           y3="7.6540"
                           yFract="0.86591219"
                           z3="1.20277"
                           zFract="0.14535816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83187"
                           xFract="0.99916695"
                           y3="6.06057"
                           yFract="0.68564429"
                           z3="2.54094"
                           zFract="0.3070798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50859"
                           xFract="0.17066978"
                           y3="7.43905"
                           yFract="0.84159447"
                           z3="4.30288"
                           zFract="0.52001524"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28011"
                           xFract="0.0316894"
                           y3="5.50422"
                           yFract="0.62270331"
                           z3="5.64724"
                           zFract="0.68248496"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3520"
                           xFract="0.15295444"
                           y3="7.40709"
                           yFract="0.83797877"
                           z3="6.80501"
                           zFract="0.82240474"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26565"
                           xFract="0.36944946"
                           y3="8.63731"
                           yFract="0.97715599"
                           z3="8.2493"
                           zFract="0.99695128"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46174"
                           xFract="0.50476549"
                           y3="1.34979"
                           yFract="0.15270442"
                           z3="1.20887"
                           zFract="0.14609537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.19495"
                           xFract="0.36145102"
                           y3="8.72049"
                           yFract="0.98656631"
                           z3="2.84778"
                           zFract="0.34416228"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42634"
                           xFract="0.50076061"
                           y3="1.48478"
                           yFract="0.1679761"
                           z3="4.2721"
                           zFract="0.51629539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13143"
                           xFract="0.35426488"
                           y3="8.79945"
                           yFract="0.99549921"
                           z3="5.61517"
                           zFract="0.67860921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56532"
                           xFract="0.5164837"
                           y3="1.73734"
                           yFract="0.19654872"
                           z3="6.82823"
                           zFract="0.82521095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13912"
                           xFract="0.35513487"
                           y3="2.87873"
                           yFract="0.32567643"
                           z3="0.21013"
                           zFract="0.02539481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3719"
                           xFract="0.49460171"
                           y3="4.79314"
                           yFract="0.54225743"
                           z3="1.43738"
                           zFract="0.17371145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86641"
                           xFract="0.32428264"
                           y3="2.82079"
                           yFract="0.31912156"
                           z3="2.63019"
                           zFract="0.31786592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34404"
                           xFract="0.49144985"
                           y3="4.58701"
                           yFract="0.51893753"
                           z3="3.91676"
                           zFract="0.47335155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9559"
                           xFract="0.33440682"
                           y3="3.00804"
                           yFract="0.34030553"
                           z3="5.43573"
                           zFract="0.65692338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25784"
                           xFract="0.48169788"
                           y3="4.37427"
                           yFract="0.49486983"
                           z3="7.14104"
                           zFract="0.86301492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.90157"
                           xFract="0.32826036"
                           y3="6.10131"
                           yFract="0.69025329"
                           z3="0.16542"
                           zFract="0.01999148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58085"
                           xFract="0.51824064"
                           y3="7.28974"
                           yFract="0.82470273"
                           z3="1.5110"
                           zFract="0.18260863"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58846"
                           xFract="0.29283761"
                           y3="5.99323"
                           yFract="0.67802598"
                           z3="2.73878"
                           zFract="0.33098932"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32167"
                           xFract="0.48891909"
                           y3="7.30744"
                           yFract="0.82670517"
                           z3="4.19564"
                           zFract="0.50705498"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88294"
                           xFract="0.32615271"
                           y3="5.97975"
                           yFract="0.67650097"
                           z3="5.73799"
                           zFract="0.69345235"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.75769"
                           xFract="0.5382469"
                           y3="7.06571"
                           yFract="0.79935777"
                           z3="6.8487"
                           zFract="0.8276848"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.78581"
                           xFract="0.65456015"
                           y3="0.06079"
                           yFract="0.00687729"
                           z3="8.02473"
                           zFract="0.96981136"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18852"
                           xFract="0.81325151"
                           y3="1.48379"
                           yFract="0.1678641"
                           z3="1.37774"
                           zFract="0.16650378"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.77859"
                           xFract="0.65374334"
                           y3="8.77645"
                           yFract="0.99289718"
                           z3="2.90667"
                           zFract="0.35127931"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.93432"
                           xFract="0.78449336"
                           y3="1.69775"
                           yFract="0.19206982"
                           z3="4.13571"
                           zFract="0.49981227"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03651"
                           xFract="0.68292234"
                           y3="0.08033"
                           yFract="0.00908789"
                           z3="5.56209"
                           zFract="0.67219434"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06821"
                           xFract="0.7996406"
                           y3="1.8054"
                           yFract="0.20424848"
                           z3="6.82197"
                           zFract="0.82445441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.98087"
                           xFract="0.67662767"
                           y3="3.24994"
                           yFract="0.36767215"
                           z3="8.27311"
                           zFract="0.99982879"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31291"
                           xFract="0.827324"
                           y3="4.38458"
                           yFract="0.49603622"
                           z3="1.55669"
                           zFract="0.1881304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.61166"
                           xFract="0.63485821"
                           y3="3.06708"
                           yFract="0.34698484"
                           z3="2.41234"
                           zFract="0.29153813"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23243"
                           xFract="0.81821914"
                           y3="4.20862"
                           yFract="0.47612952"
                           z3="3.94795"
                           zFract="0.47712095"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.52761"
                           xFract="0.62534947"
                           y3="3.24697"
                           yFract="0.36733615"
                           z3="5.43018"
                           zFract="0.65625264"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41305"
                           xFract="0.83865303"
                           y3="4.11201"
                           yFract="0.46519984"
                           z3="6.77711"
                           zFract="0.81903295"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03351"
                           xFract="0.68258294"
                           y3="5.75362"
                           yFract="0.65091843"
                           z3="0.17965"
                           zFract="0.02171121"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.15455"
                           xFract="0.80940842"
                           y3="7.57701"
                           yFract="0.85720215"
                           z3="1.25061"
                           zFract="0.15113976"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08178"
                           xFract="0.68804382"
                           y3="6.14462"
                           yFract="0.69515304"
                           z3="2.91259"
                           zFract="0.35199476"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.8491"
                           xFract="0.88798424"
                           y3="7.21786"
                           yFract="0.8165708"
                           z3="4.62746"
                           zFract="0.55924166"/>
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                           id="a53"
                           x3="6.17654"
                           xFract="0.69876421"
                           y3="5.59011"
                           yFract="0.63242022"
                           z3="5.54454"
                           zFract="0.67007337"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37786"
                           xFract="0.83467192"
                           y3="7.22474"
                           yFract="0.81734915"
                           z3="6.86092"
                           zFract="0.82916163"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a36" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s1;;s2s4;s9;s6s9s10;s6s11;;;s13;;s10s11s12s16;s16s17;;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s23s35;s24;s3;s21s32s34;s3s5s22;s22s24s37s40;s1s5s7s24s37s41;s24s30s42;s13s15;s20s26s28s38s40s44;s40s44s45;s22s24s28s29s30s40s42s46;s7s42s43s47;s26s32s44;s15s32s39s49;s26s28s32s34s39s44s46s50;s15s51;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.813">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65058"
                           xFract="0.97865726"
                           y3="0.20912"
                           yFract="0.02365816"
                           z3="8.00422"
                           zFract="0.96733267"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54961"
                           xFract="0.17531045"
                           y3="1.39291"
                           yFract="0.15758267"
                           z3="1.16526"
                           zFract="0.14082497"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43791"
                           xFract="0.95459748"
                           y3="0.01168"
                           yFract="0.00132138"
                           z3="2.79053"
                           zFract="0.33724346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61033"
                           xFract="0.18217982"
                           y3="1.01975"
                           yFract="0.11536634"
                           z3="4.11318"
                           zFract="0.49708946"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83021"
                           xFract="0.99897915"
                           y3="0.54717"
                           yFract="0.06190243"
                           z3="5.5271"
                           zFract="0.6679657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59726"
                           xFract="0.18070119"
                           y3="1.53839"
                           yFract="0.17404111"
                           z3="6.9049"
                           zFract="0.83447673"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75768"
                           xFract="0.99077369"
                           y3="2.85974"
                           yFract="0.32352805"
                           z3="0.00167"
                           zFract="0.00020182"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52821"
                           xFract="0.17288943"
                           y3="4.41686"
                           yFract="0.49968812"
                           z3="1.34524"
                           zFract="0.16257607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05516"
                           xFract="0.00624036"
                           y3="2.49177"
                           yFract="0.28189888"
                           z3="2.73353"
                           zFract="0.33035485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54217"
                           xFract="0.17446875"
                           y3="4.19017"
                           yFract="0.47404223"
                           z3="4.12452"
                           zFract="0.49845993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13159"
                           xFract="0.01488704"
                           y3="3.07009"
                           yFract="0.34732536"
                           z3="5.36122"
                           zFract="0.64791863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59459"
                           xFract="0.18039913"
                           y3="4.16843"
                           yFract="0.47158275"
                           z3="6.98186"
                           zFract="0.84377757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80191"
                           xFract="0.99577752"
                           y3="5.65602"
                           yFract="0.63987675"
                           z3="0.10745"
                           zFract="0.01298564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26751"
                           xFract="0.14339592"
                           y3="7.66408"
                           yFract="0.86705256"
                           z3="1.19719"
                           zFract="0.1446838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0093"
                           xFract="0.00105213"
                           y3="6.05643"
                           yFract="0.68517593"
                           z3="2.53678"
                           zFract="0.30657705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4959"
                           xFract="0.16923413"
                           y3="7.43801"
                           yFract="0.84147681"
                           z3="4.31336"
                           zFract="0.52128178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29175"
                           xFract="0.03300626"
                           y3="5.49835"
                           yFract="0.62203923"
                           z3="5.6567"
                           zFract="0.68362823"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36831"
                           xFract="0.15479962"
                           y3="7.40342"
                           yFract="0.83756357"
                           z3="6.80004"
                           zFract="0.82180411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.26209"
                           xFract="0.36904671"
                           y3="8.64737"
                           yFract="0.9782941"
                           z3="8.24713"
                           zFract="0.99668903"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46546"
                           xFract="0.50518634"
                           y3="1.35013"
                           yFract="0.15274288"
                           z3="1.20391"
                           zFract="0.14549594"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18464"
                           xFract="0.36028463"
                           y3="8.71252"
                           yFract="0.98566465"
                           z3="2.84054"
                           zFract="0.34328731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.41534"
                           xFract="0.49951616"
                           y3="1.48401"
                           yFract="0.16788899"
                           z3="4.27501"
                           zFract="0.51664707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13254"
                           xFract="0.35439046"
                           y3="8.78676"
                           yFract="0.99406357"
                           z3="5.60969"
                           zFract="0.67794693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58032"
                           xFract="0.51818068"
                           y3="1.72287"
                           yFract="0.1949117"
                           z3="6.82941"
                           zFract="0.82535355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14321"
                           xFract="0.35559758"
                           y3="2.88344"
                           yFract="0.32620928"
                           z3="0.20426"
                           zFract="0.0246854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36844"
                           xFract="0.49421027"
                           y3="4.7895"
                           yFract="0.54184562"
                           z3="1.43858"
                           zFract="0.17385647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8610"
                           xFract="0.3236706"
                           y3="2.83383"
                           yFract="0.3205968"
                           z3="2.62932"
                           zFract="0.31776077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34797"
                           xFract="0.49189446"
                           y3="4.58567"
                           yFract="0.51878593"
                           z3="3.90936"
                           zFract="0.47245724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94483"
                           xFract="0.33315445"
                           y3="3.01799"
                           yFract="0.34143119"
                           z3="5.44321"
                           zFract="0.65782736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26239"
                           xFract="0.48221263"
                           y3="4.35981"
                           yFract="0.49323394"
                           z3="7.16296"
                           zFract="0.86566402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.88781"
                           xFract="0.32670367"
                           y3="6.09626"
                           yFract="0.68968197"
                           z3="0.15577"
                           zFract="0.01882525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57942"
                           xFract="0.51807886"
                           y3="7.29399"
                           yFract="0.82518354"
                           z3="1.49607"
                           zFract="0.1808043"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60893"
                           xFract="0.29515342"
                           y3="5.98499"
                           yFract="0.67709378"
                           z3="2.73819"
                           zFract="0.33091802"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32779"
                           xFract="0.48961146"
                           y3="7.31338"
                           yFract="0.82737717"
                           z3="4.18124"
                           zFract="0.5053147"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88142"
                           xFract="0.32598075"
                           y3="5.9793"
                           yFract="0.67645006"
                           z3="5.73359"
                           zFract="0.6929206"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.73971"
                           xFract="0.53621278"
                           y3="7.07025"
                           yFract="0.79987139"
                           z3="6.85812"
                           zFract="0.82882324"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.79433"
                           xFract="0.65552403"
                           y3="0.06215"
                           yFract="0.00703115"
                           z3="8.03099"
                           zFract="0.9705679"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19546"
                           xFract="0.81403665"
                           y3="1.4813"
                           yFract="0.1675824"
                           z3="1.38958"
                           zFract="0.16793468"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78663"
                           xFract="0.65465292"
                           y3="8.76863"
                           yFract="0.99201249"
                           z3="2.89978"
                           zFract="0.35044663"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.92832"
                           xFract="0.78381457"
                           y3="1.70684"
                           yFract="0.19309819"
                           z3="4.12896"
                           zFract="0.49899652"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03891"
                           xFract="0.68319385"
                           y3="0.09552"
                           yFract="0.01080637"
                           z3="5.5698"
                           zFract="0.67312612"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06551"
                           xFract="0.79933515"
                           y3="1.80402"
                           yFract="0.20409236"
                           z3="6.82058"
                           zFract="0.82428642"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9811"
                           xFract="0.67665369"
                           y3="3.25179"
                           yFract="0.36788145"
                           z3="0.00109"
                           zFract="0.00013173"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31057"
                           xFract="0.82705927"
                           y3="4.37968"
                           yFract="0.49548188"
                           z3="1.56612"
                           zFract="0.18927004"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.59797"
                           xFract="0.63330944"
                           y3="3.06606"
                           yFract="0.34686944"
                           z3="2.41575"
                           zFract="0.29195023"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.23707"
                           xFract="0.81874407"
                           y3="4.1999"
                           yFract="0.47514301"
                           z3="3.97116"
                           zFract="0.47992594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.53557"
                           xFract="0.62625"
                           y3="3.23149"
                           yFract="0.36558487"
                           z3="5.43322"
                           zFract="0.65662004"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41891"
                           xFract="0.83931599"
                           y3="4.11405"
                           yFract="0.46543063"
                           z3="6.77453"
                           zFract="0.81872115"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02749"
                           xFract="0.68190189"
                           y3="5.75019"
                           yFract="0.65053039"
                           z3="0.1706"
                           zFract="0.02061749"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.16859"
                           xFract="0.81099679"
                           y3="7.58004"
                           yFract="0.85754494"
                           z3="1.27049"
                           zFract="0.15354232"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08512"
                           xFract="0.68842168"
                           y3="6.15423"
                           yFract="0.69624023"
                           z3="2.90211"
                           zFract="0.35072822"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.85037"
                           xFract="0.88812791"
                           y3="7.23032"
                           yFract="0.81798043"
                           z3="4.63085"
                           zFract="0.55965135"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17508"
                           xFract="0.69859904"
                           y3="5.58617"
                           yFract="0.63197448"
                           z3="5.54539"
                           zFract="0.6701761"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36864"
                           xFract="0.83362884"
                           y3="7.23286"
                           yFract="0.81826778"
                           z3="6.85832"
                           zFract="0.82884741"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s9;s6s10;s6s11;;;s8s14;;s10s11s12s16;s16s17;s18;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s12s24s29;s8s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s23s35;s24;s3s7;s21s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s41;s26s38;s7s13s43;s20s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s32s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.814">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65788"
                           xFract="0.97948312"
                           y3="0.20623"
                           yFract="0.02333121"
                           z3="8.00314"
                           zFract="0.96720215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53374"
                           xFract="0.17351505"
                           y3="1.40036"
                           yFract="0.1584255"
                           z3="1.16432"
                           zFract="0.14071137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43605"
                           xFract="0.95438705"
                           y3="0.01328"
                           yFract="0.00150239"
                           z3="2.78609"
                           zFract="0.33670687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60239"
                           xFract="0.18128156"
                           y3="1.02731"
                           yFract="0.11622162"
                           z3="4.11371"
                           zFract="0.49715351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82238"
                           xFract="0.99809333"
                           y3="0.55099"
                           yFract="0.06233459"
                           z3="5.53204"
                           zFract="0.66856271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60941"
                           xFract="0.18207574"
                           y3="1.53528"
                           yFract="0.17368927"
                           z3="6.89316"
                           zFract="0.83305792"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76526"
                           xFract="0.99163123"
                           y3="2.85193"
                           yFract="0.32264449"
                           z3="0.00448"
                           zFract="0.00054142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52428"
                           xFract="0.17244482"
                           y3="4.42992"
                           yFract="0.50116563"
                           z3="1.33527"
                           zFract="0.16137116"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05826"
                           xFract="0.00659107"
                           y3="2.47665"
                           yFract="0.28018832"
                           z3="2.7177"
                           zFract="0.32844175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55403"
                           xFract="0.17581049"
                           y3="4.20285"
                           yFract="0.47547675"
                           z3="4.12304"
                           zFract="0.49828107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13294"
                           xFract="0.01503977"
                           y3="3.07971"
                           yFract="0.34841369"
                           z3="5.34443"
                           zFract="0.64588951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57554"
                           xFract="0.17824396"
                           y3="4.15014"
                           yFract="0.46951356"
                           z3="7.0010"
                           zFract="0.84609069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79243"
                           xFract="0.99470503"
                           y3="5.65522"
                           yFract="0.63978624"
                           z3="0.12045"
                           zFract="0.01455672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2569"
                           xFract="0.14219559"
                           y3="7.67431"
                           yFract="0.8682099"
                           z3="1.19181"
                           zFract="0.14403362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02586"
                           xFract="0.00292559"
                           y3="6.05226"
                           yFract="0.68470417"
                           z3="2.5339"
                           zFract="0.306229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48236"
                           xFract="0.16770232"
                           y3="7.43685"
                           yFract="0.84134558"
                           z3="4.32335"
                           zFract="0.5224891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30228"
                           xFract="0.03419754"
                           y3="5.49379"
                           yFract="0.62152335"
                           z3="5.66575"
                           zFract="0.68472194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38381"
                           xFract="0.15655317"
                           y3="7.40075"
                           yFract="0.83726151"
                           z3="6.79625"
                           zFract="0.82134607"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25718"
                           xFract="0.36849123"
                           y3="8.65734"
                           yFract="0.97942203"
                           z3="8.24377"
                           zFract="0.99628297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4700"
                           xFract="0.50569996"
                           y3="1.35023"
                           yFract="0.1527542"
                           z3="1.20054"
                           zFract="0.14508866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17314"
                           xFract="0.35898362"
                           y3="8.70529"
                           yFract="0.98484671"
                           z3="2.83149"
                           zFract="0.34219359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40401"
                           xFract="0.49823438"
                           y3="1.48327"
                           yFract="0.16780527"
                           z3="4.2767"
                           zFract="0.51685132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13379"
                           xFract="0.35453187"
                           y3="8.77382"
                           yFract="0.99259964"
                           z3="5.60549"
                           zFract="0.67743935"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59376"
                           xFract="0.51970117"
                           y3="1.70726"
                           yFract="0.19314571"
                           z3="6.83138"
                           zFract="0.82559163"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14617"
                           xFract="0.35593245"
                           y3="2.88861"
                           yFract="0.32679417"
                           z3="0.19786"
                           zFract="0.02391194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36406"
                           xFract="0.49371475"
                           y3="4.7850"
                           yFract="0.54133653"
                           z3="1.44027"
                           zFract="0.17406071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85648"
                           xFract="0.32315924"
                           y3="2.84655"
                           yFract="0.32203584"
                           z3="2.62932"
                           zFract="0.31776077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35122"
                           xFract="0.49226214"
                           y3="4.58498"
                           yFract="0.51870787"
                           z3="3.90232"
                           zFract="0.47160643"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93474"
                           xFract="0.33201295"
                           y3="3.0271"
                           yFract="0.34246182"
                           z3="5.45083"
                           zFract="0.65874825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26688"
                           xFract="0.48272059"
                           y3="4.34734"
                           yFract="0.49182319"
                           z3="7.18359"
                           zFract="0.86815721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.87329"
                           xFract="0.32506099"
                           y3="6.09146"
                           yFract="0.68913894"
                           z3="0.14484"
                           zFract="0.01750432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57757"
                           xFract="0.51786956"
                           y3="7.29823"
                           yFract="0.82566322"
                           z3="1.48018"
                           zFract="0.17888395"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63007"
                           xFract="0.29754503"
                           y3="5.97748"
                           yFract="0.67624416"
                           z3="2.73775"
                           zFract="0.33086485"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33507"
                           xFract="0.49043506"
                           y3="7.31758"
                           yFract="0.82785232"
                           z3="4.16797"
                           zFract="0.50371099"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8804"
                           xFract="0.32586536"
                           y3="5.97757"
                           yFract="0.67625434"
                           z3="5.72842"
                           zFract="0.69229579"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.72111"
                           xFract="0.53410853"
                           y3="7.0751"
                           yFract="0.80042008"
                           z3="6.8674"
                           zFract="0.82994475"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.80381"
                           xFract="0.65659652"
                           y3="0.06277"
                           yFract="0.00710129"
                           z3="8.03771"
                           zFract="0.97138003"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20167"
                           xFract="0.8147392"
                           y3="1.47868"
                           yFract="0.167286"
                           z3="1.4008"
                           zFract="0.16929065"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79545"
                           xFract="0.65565074"
                           y3="8.7613"
                           yFract="0.99118323"
                           z3="2.89319"
                           zFract="0.34965021"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.92363"
                           xFract="0.78328398"
                           y3="1.71639"
                           yFract="0.1941786"
                           z3="4.12163"
                           zFract="0.49811067"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04067"
                           xFract="0.68339297"
                           y3="0.10889"
                           yFract="0.01231894"
                           z3="5.57705"
                           zFract="0.6740023"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06406"
                           xFract="0.7991711"
                           y3="1.80152"
                           yFract="0.20380953"
                           z3="6.81873"
                           zFract="0.82406285"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97979"
                           xFract="0.67650549"
                           y3="3.25236"
                           yFract="0.36794593"
                           z3="0.00504"
                           zFract="0.0006091"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31014"
                           xFract="0.82701062"
                           y3="4.37462"
                           yFract="0.49490943"
                           z3="1.57582"
                           zFract="0.19044231"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.58393"
                           xFract="0.63172106"
                           y3="3.06392"
                           yFract="0.34662734"
                           z3="2.42107"
                           zFract="0.29259317"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.24295"
                           xFract="0.81940928"
                           y3="4.19132"
                           yFract="0.47417234"
                           z3="3.99429"
                           zFract="0.48272127"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.54436"
                           xFract="0.62724443"
                           y3="3.21642"
                           yFract="0.36387997"
                           z3="5.43591"
                           zFract="0.65694513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42583"
                           xFract="0.84009886"
                           y3="4.11817"
                           yFract="0.46589673"
                           z3="6.77197"
                           zFract="0.81841177"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02213"
                           xFract="0.6812955"
                           y3="5.74738"
                           yFract="0.65021249"
                           z3="0.15998"
                           zFract="0.01933404"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.18366"
                           xFract="0.81270169"
                           y3="7.5827"
                           yFract="0.85784588"
                           z3="1.28964"
                           zFract="0.15585665"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08922"
                           xFract="0.68888552"
                           y3="6.16317"
                           yFract="0.69725163"
                           z3="2.89235"
                           zFract="0.34954869"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.85104"
                           xFract="0.88820371"
                           y3="7.24323"
                           yFract="0.81944096"
                           z3="4.63225"
                           zFract="0.55982054"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.17206"
                           xFract="0.69825738"
                           y3="5.58369"
                           yFract="0.63169391"
                           z3="5.54564"
                           zFract="0.67020631"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35979"
                           xFract="0.83262763"
                           y3="7.24112"
                           yFract="0.81920225"
                           z3="6.85735"
                           zFract="0.82873018"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s9;s6s10;s6s11;;;s8s14;;s10s11s12s16;s16s17;s18;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s24s29;s8s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s23s35;s24;s3s7;s21s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s41;s26s38;s7s13s43;s20s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s32s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.815">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66487"
                           xFract="0.98027391"
                           y3="0.20331"
                           yFract="0.02300086"
                           z3="8.00245"
                           zFract="0.96711876"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51795"
                           xFract="0.17172869"
                           y3="1.40655"
                           yFract="0.15912579"
                           z3="1.1638"
                           zFract="0.14064853"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43555"
                           xFract="0.95433049"
                           y3="0.01475"
                           yFract="0.0016687"
                           z3="2.78281"
                           zFract="0.33631048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59525"
                           xFract="0.18047379"
                           y3="1.0372"
                           yFract="0.11734049"
                           z3="4.11299"
                           zFract="0.4970665"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81216"
                           xFract="0.99693712"
                           y3="0.55331"
                           yFract="0.06259706"
                           z3="5.53754"
                           zFract="0.6692274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62248"
                           xFract="0.18355438"
                           y3="1.5322"
                           yFract="0.17334082"
                           z3="6.88185"
                           zFract="0.83169108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77314"
                           xFract="0.99252271"
                           y3="2.84412"
                           yFract="0.32176093"
                           z3="0.00804"
                           zFract="0.00097166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51997"
                           xFract="0.17195722"
                           y3="4.4417"
                           yFract="0.50249832"
                           z3="1.3256"
                           zFract="0.16020252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06177"
                           xFract="0.00698816"
                           y3="2.46303"
                           yFract="0.27864746"
                           z3="2.70253"
                           zFract="0.32660841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56639"
                           xFract="0.1772088"
                           y3="4.21787"
                           yFract="0.47717599"
                           z3="4.11883"
                           zFract="0.49777228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13324"
                           xFract="0.01507371"
                           y3="3.08645"
                           yFract="0.3491762"
                           z3="5.32819"
                           zFract="0.64392686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55705"
                           xFract="0.17615215"
                           y3="4.13217"
                           yFract="0.46748058"
                           z3="7.02173"
                           zFract="0.84859597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.78249"
                           xFract="0.9935805"
                           y3="5.65547"
                           yFract="0.63981453"
                           z3="0.13206"
                           zFract="0.01595983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2464"
                           xFract="0.1410077"
                           y3="7.6846"
                           yFract="0.86937402"
                           z3="1.18666"
                           zFract="0.14341122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04225"
                           xFract="0.00477983"
                           y3="6.04808"
                           yFract="0.68423127"
                           z3="2.53242"
                           zFract="0.30605013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46807"
                           xFract="0.16608567"
                           y3="7.43557"
                           yFract="0.84120077"
                           z3="4.33271"
                           zFract="0.52362028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31163"
                           xFract="0.03525532"
                           y3="5.49072"
                           yFract="0.62117603"
                           z3="5.67433"
                           zFract="0.68575886"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39839"
                           xFract="0.15820263"
                           y3="7.39914"
                           yFract="0.83707937"
                           z3="6.79373"
                           zFract="0.82104152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.25092"
                           xFract="0.36778302"
                           y3="8.66721"
                           yFract="0.98053864"
                           z3="8.23922"
                           zFract="0.99573309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47529"
                           xFract="0.50629843"
                           y3="1.35013"
                           yFract="0.15274288"
                           z3="1.19881"
                           zFract="0.14487959"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.16044"
                           xFract="0.35754684"
                           y3="8.69886"
                           yFract="0.98411927"
                           z3="2.8207"
                           zFract="0.34088959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.39235"
                           xFract="0.49691526"
                           y3="1.48254"
                           yFract="0.16772269"
                           z3="4.27713"
                           zFract="0.51690328"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13518"
                           xFract="0.35468913"
                           y3="8.7607"
                           yFract="0.99111535"
                           z3="5.60252"
                           zFract="0.67708042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60541"
                           xFract="0.52101916"
                           y3="1.69066"
                           yFract="0.19126772"
                           z3="6.83414"
                           zFract="0.82592519"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14788"
                           xFract="0.3561259"
                           y3="2.89396"
                           yFract="0.32739943"
                           z3="0.19118"
                           zFract="0.02310464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35879"
                           xFract="0.49311855"
                           y3="4.77977"
                           yFract="0.54074485"
                           z3="1.44233"
                           zFract="0.17430967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85283"
                           xFract="0.32274631"
                           y3="2.85887"
                           yFract="0.32342963"
                           z3="2.63007"
                           zFract="0.31785141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35387"
                           xFract="0.49256194"
                           y3="4.58488"
                           yFract="0.51869656"
                           z3="3.8958"
                           zFract="0.47081847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92584"
                           xFract="0.33100608"
                           y3="3.03532"
                           yFract="0.34339177"
                           z3="5.45864"
                           zFract="0.65969211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2713"
                           xFract="0.48322063"
                           y3="4.33706"
                           yFract="0.49066019"
                           z3="7.20257"
                           zFract="0.870451"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85811"
                           xFract="0.32334365"
                           y3="6.08694"
                           yFract="0.68862758"
                           z3="0.13272"
                           zFract="0.01603959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57533"
                           xFract="0.51761615"
                           y3="7.3024"
                           yFract="0.82613498"
                           z3="1.46338"
                           zFract="0.17685362"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65172"
                           xFract="0.29999434"
                           y3="5.97084"
                           yFract="0.67549296"
                           z3="2.73749"
                           zFract="0.33083342"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34348"
                           xFract="0.4913865"
                           y3="7.3200"
                           yFract="0.8281261"
                           z3="4.1559"
                           zFract="0.50225229"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87994"
                           xFract="0.32581332"
                           y3="5.97444"
                           yFract="0.67590023"
                           z3="5.72248"
                           zFract="0.69157793"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.7020"
                           xFract="0.53194658"
                           y3="7.08025"
                           yFract="0.80100271"
                           z3="6.8765"
                           zFract="0.83104451"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81429"
                           xFract="0.65778215"
                           y3="0.06253"
                           yFract="0.00707414"
                           z3="8.04495"
                           zFract="0.97225501"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2070"
                           xFract="0.81534219"
                           y3="1.47598"
                           yFract="0.16698054"
                           z3="1.41124"
                           zFract="0.17055235"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80495"
                           xFract="0.6567255"
                           y3="8.75455"
                           yFract="0.99041959"
                           z3="2.88697"
                           zFract="0.34889851"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.92027"
                           xFract="0.78290386"
                           y3="1.72624"
                           yFract="0.19529295"
                           z3="4.11367"
                           zFract="0.49714868"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04176"
                           xFract="0.68351628"
                           y3="0.12032"
                           yFract="0.01361204"
                           z3="5.5837"
                           zFract="0.67480597"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06402"
                           xFract="0.79916658"
                           y3="1.79809"
                           yFract="0.20342148"
                           z3="6.81656"
                           zFract="0.82380059"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.97718"
                           xFract="0.67621022"
                           y3="3.25159"
                           yFract="0.36785882"
                           z3="0.01042"
                           zFract="0.00125929"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3115"
                           xFract="0.82716448"
                           y3="4.36941"
                           yFract="0.49432001"
                           z3="1.58582"
                           zFract="0.19165084"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.56967"
                           xFract="0.6301078"
                           y3="3.06066"
                           yFract="0.34625853"
                           z3="2.42826"
                           zFract="0.2934621"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2500"
                           xFract="0.82020687"
                           y3="4.18303"
                           yFract="0.47323447"
                           z3="4.01707"
                           zFract="0.48547429"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.55378"
                           xFract="0.62831014"
                           y3="3.20196"
                           yFract="0.36224408"
                           z3="5.43827"
                           zFract="0.65723034"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43377"
                           xFract="0.84099713"
                           y3="4.12422"
                           yFract="0.46658118"
                           z3="6.76955"
                           zFract="0.8181193"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01753"
                           xFract="0.68077509"
                           y3="5.74523"
                           yFract="0.64996925"
                           z3="0.14794"
                           zFract="0.01787897"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19966"
                           xFract="0.8145118"
                           y3="7.58485"
                           yFract="0.85808911"
                           z3="1.30773"
                           zFract="0.15804288"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09405"
                           xFract="0.68943195"
                           y3="6.17129"
                           yFract="0.69817027"
                           z3="2.88338"
                           zFract="0.34846464"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.85107"
                           xFract="0.88820711"
                           y3="7.25643"
                           yFract="0.8209343"
                           z3="4.63171"
                           zFract="0.55975528"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16739"
                           xFract="0.69772905"
                           y3="5.58275"
                           yFract="0.63158757"
                           z3="5.54531"
                           zFract="0.67016643"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35133"
                           xFract="0.83167053"
                           y3="7.24944"
                           yFract="0.82014351"
                           z3="6.8580"
                           zFract="0.82880874"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s6s10;s6s11;;;s8s14;s15;s10s11s12s16;s16s17;s18;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s23s35;s24;s3s7;s21s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s41;s26s38;s7s13s43;s20s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s32s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.816">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67149"
                           xFract="0.98102285"
                           y3="0.20042"
                           yFract="0.02267391"
                           z3="8.0021"
                           zFract="0.96707646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50252"
                           xFract="0.16998306"
                           y3="1.41141"
                           yFract="0.15967561"
                           z3="1.16364"
                           zFract="0.14062919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43657"
                           xFract="0.95444588"
                           y3="0.01613"
                           yFract="0.00182482"
                           z3="2.78086"
                           zFract="0.33607481"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58897"
                           xFract="0.17976332"
                           y3="1.04929"
                           yFract="0.11870826"
                           z3="4.11109"
                           zFract="0.49683688"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79966"
                           xFract="0.99552297"
                           y3="0.55417"
                           yFract="0.06269435"
                           z3="5.54352"
                           zFract="0.6699501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63635"
                           xFract="0.18512352"
                           y3="1.52909"
                           yFract="0.17298898"
                           z3="6.87101"
                           zFract="0.83038103"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78108"
                           xFract="0.99342098"
                           y3="2.83631"
                           yFract="0.32087737"
                           z3="0.01231"
                           zFract="0.0014877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51539"
                           xFract="0.17143907"
                           y3="4.45206"
                           yFract="0.50367037"
                           z3="1.31635"
                           zFract="0.15908463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06568"
                           xFract="0.00743051"
                           y3="2.45115"
                           yFract="0.27730346"
                           z3="2.68823"
                           zFract="0.32488021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.57915"
                           xFract="0.17865237"
                           y3="4.23522"
                           yFract="0.47913883"
                           z3="4.11196"
                           zFract="0.49694202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1326"
                           xFract="0.0150013"
                           y3="3.09024"
                           yFract="0.34960497"
                           z3="5.31255"
                           zFract="0.64203672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53918"
                           xFract="0.17413048"
                           y3="4.11464"
                           yFract="0.46549738"
                           z3="7.04389"
                           zFract="0.85127407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.7720"
                           xFract="0.99239374"
                           y3="5.65685"
                           yFract="0.63997065"
                           z3="0.14213"
                           zFract="0.01717681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23612"
                           xFract="0.1398447"
                           y3="7.69486"
                           yFract="0.87053476"
                           z3="1.18177"
                           zFract="0.14282025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05845"
                           xFract="0.00661256"
                           y3="6.04391"
                           yFract="0.68375951"
                           z3="2.53247"
                           zFract="0.30605618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45314"
                           xFract="0.16439661"
                           y3="7.43417"
                           yFract="0.84104238"
                           z3="4.34128"
                           zFract="0.52465599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31975"
                           xFract="0.03617395"
                           y3="5.48924"
                           yFract="0.6210086"
                           z3="5.68242"
                           zFract="0.68673656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41193"
                           xFract="0.15973444"
                           y3="7.39867"
                           yFract="0.8370262"
                           z3="6.79256"
                           zFract="0.82090013"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24329"
                           xFract="0.36691982"
                           y3="8.6770"
                           yFract="0.9816462"
                           z3="8.23354"
                           zFract="0.99504664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48124"
                           xFract="0.50697156"
                           y3="1.34984"
                           yFract="0.15271007"
                           z3="1.19869"
                           zFract="0.14486508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.14656"
                           xFract="0.35597657"
                           y3="8.69325"
                           yFract="0.9834846"
                           z3="2.80824"
                           zFract="0.33938376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.38038"
                           xFract="0.49556107"
                           y3="1.48178"
                           yFract="0.16763671"
                           z3="4.27627"
                           zFract="0.51679935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13669"
                           xFract="0.35485995"
                           y3="8.74748"
                           yFract="0.98961974"
                           z3="5.60068"
                           zFract="0.67685805"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61509"
                           xFract="0.52211428"
                           y3="1.67322"
                           yFract="0.18929469"
                           z3="6.83768"
                           zFract="0.82635301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14822"
                           xFract="0.35616437"
                           y3="2.89915"
                           yFract="0.32798658"
                           z3="0.18444"
                           zFract="0.0222901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35273"
                           xFract="0.49243297"
                           y3="4.77393"
                           yFract="0.54008416"
                           z3="1.44465"
                           zFract="0.17459005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85005"
                           xFract="0.3224318"
                           y3="2.87072"
                           yFract="0.32477024"
                           z3="2.63149"
                           zFract="0.31802302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35599"
                           xFract="0.49280178"
                           y3="4.58535"
                           yFract="0.51874973"
                           z3="3.88999"
                           zFract="0.47011632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91825"
                           xFract="0.3301474"
                           y3="3.04268"
                           yFract="0.34422442"
                           z3="5.46663"
                           zFract="0.66065773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27568"
                           xFract="0.48371615"
                           y3="4.32917"
                           yFract="0.48976758"
                           z3="7.21955"
                           zFract="0.87250308"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84237"
                           xFract="0.32156295"
                           y3="6.08273"
                           yFract="0.6881513"
                           z3="0.11951"
                           zFract="0.01444312"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57272"
                           xFract="0.51732087"
                           y3="7.30647"
                           yFract="0.82659543"
                           z3="1.44569"
                           zFract="0.17471573"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67371"
                           xFract="0.30248211"
                           y3="5.96524"
                           yFract="0.67485942"
                           z3="2.73742"
                           zFract="0.33082497"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35297"
                           xFract="0.49246012"
                           y3="7.32067"
                           yFract="0.8282019"
                           z3="4.14509"
                           zFract="0.50094587"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88013"
                           xFract="0.32583481"
                           y3="5.96981"
                           yFract="0.67537643"
                           z3="5.71576"
                           zFract="0.6907658"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.68251"
                           xFract="0.52974163"
                           y3="7.08571"
                           yFract="0.80162041"
                           z3="6.88536"
                           zFract="0.83211527"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82576"
                           xFract="0.65907977"
                           y3="0.06134"
                           yFract="0.00693952"
                           z3="8.05276"
                           zFract="0.97319887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21128"
                           xFract="0.81582639"
                           y3="1.47328"
                           yFract="0.16667509"
                           z3="1.42074"
                           zFract="0.17170046"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81498"
                           xFract="0.65786021"
                           y3="8.74849"
                           yFract="0.98973401"
                           z3="2.88122"
                           zFract="0.3482036"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.91823"
                           xFract="0.78267307"
                           y3="1.73623"
                           yFract="0.19642314"
                           z3="4.10508"
                           zFract="0.49611055"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04215"
                           xFract="0.6835604"
                           y3="0.12967"
                           yFract="0.01466982"
                           z3="5.58958"
                           zFract="0.67551658"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06551"
                           xFract="0.79933515"
                           y3="1.79394"
                           yFract="0.20295199"
                           z3="6.81421"
                           zFract="0.82351659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9735"
                           xFract="0.67579389"
                           y3="3.24942"
                           yFract="0.36761332"
                           z3="0.01722"
                           zFract="0.00208109"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31454"
                           xFract="0.8275084"
                           y3="4.36406"
                           yFract="0.49371475"
                           z3="1.59613"
                           zFract="0.19289683"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.55535"
                           xFract="0.62848775"
                           y3="3.05631"
                           yFract="0.34576641"
                           z3="2.43728"
                           zFract="0.2945522"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.25812"
                           xFract="0.8211255"
                           y3="4.17517"
                           yFract="0.47234525"
                           z3="4.03924"
                           zFract="0.4881536"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.56362"
                           xFract="0.62942335"
                           y3="3.18827"
                           yFract="0.3606953"
                           z3="5.44036"
                           zFract="0.65748292"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44265"
                           xFract="0.84200174"
                           y3="4.13203"
                           yFract="0.46746474"
                           z3="6.76739"
                           zFract="0.81785826"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01378"
                           xFract="0.68035085"
                           y3="5.74374"
                           yFract="0.64980069"
                           z3="0.13464"
                           zFract="0.01627163"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2165"
                           xFract="0.81641694"
                           y3="7.58631"
                           yFract="0.85825428"
                           z3="1.32448"
                           zFract="0.16006716"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.09957"
                           xFract="0.69005644"
                           y3="6.17844"
                           yFract="0.69897916"
                           z3="2.87526"
                           zFract="0.34748332"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.85045"
                           xFract="0.88813696"
                           y3="7.26978"
                           yFract="0.82244462"
                           z3="4.62928"
                           zFract="0.55946161"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16102"
                           xFract="0.6970084"
                           y3="5.5834"
                           yFract="0.6316611"
                           z3="5.54448"
                           zFract="0.67006612"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34328"
                           xFract="0.83075982"
                           y3="7.25778"
                           yFract="0.82108703"
                           z3="6.86026"
                           zFract="0.82908186"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s6s10;s6s11;;;s8s14;s15;s10s11s12s16;s16s17;s18;;s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s31s32;s21s23s33;s12s16s17s18s30s34;s19s23s35;s24;s3s7;s21s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s32s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.817">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6777"
                           xFract="0.98172539"
                           y3="0.1976"
                           yFract="0.02235488"
                           z3="8.00202"
                           zFract="0.9670668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48776"
                           xFract="0.16831324"
                           y3="1.41487"
                           yFract="0.16006705"
                           z3="1.16374"
                           zFract="0.14064128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.43923"
                           xFract="0.95474681"
                           y3="0.01745"
                           yFract="0.00197415"
                           z3="2.78042"
                           zFract="0.33602164"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58358"
                           xFract="0.17915354"
                           y3="1.06341"
                           yFract="0.12030568"
                           z3="4.10815"
                           zFract="0.49648157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78509"
                           xFract="0.99387464"
                           y3="0.55363"
                           yFract="0.06263326"
                           z3="5.54989"
                           zFract="0.67071994"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65092"
                           xFract="0.18677185"
                           y3="1.52588"
                           yFract="0.17262583"
                           z3="6.86067"
                           zFract="0.82913141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78886"
                           xFract="0.99430115"
                           y3="2.8285"
                           yFract="0.31999381"
                           z3="0.01725"
                           zFract="0.00208471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51062"
                           xFract="0.17089943"
                           y3="4.46091"
                           yFract="0.50467159"
                           z3="1.30766"
                           zFract="0.15803442"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06997"
                           xFract="0.00791584"
                           y3="2.44122"
                           yFract="0.27618006"
                           z3="2.6750"
                           zFract="0.32328133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59217"
                           xFract="0.18012535"
                           y3="4.25481"
                           yFract="0.48135509"
                           z3="4.10256"
                           zFract="0.495806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13125"
                           xFract="0.01484857"
                           y3="3.09106"
                           yFract="0.34969774"
                           z3="5.29752"
                           zFract="0.64022031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52195"
                           xFract="0.17218122"
                           y3="4.09768"
                           yFract="0.46357866"
                           z3="7.06725"
                           zFract="0.85409719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.76092"
                           xFract="0.99114024"
                           y3="5.65942"
                           yFract="0.6402614"
                           z3="0.15057"
                           zFract="0.01819681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22615"
                           xFract="0.13871678"
                           y3="7.70499"
                           yFract="0.87168079"
                           z3="1.17718"
                           zFract="0.14226554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07441"
                           xFract="0.00841815"
                           y3="6.03979"
                           yFract="0.68329341"
                           z3="2.53413"
                           zFract="0.30625679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43772"
                           xFract="0.16265211"
                           y3="7.43268"
                           yFract="0.84087382"
                           z3="4.34896"
                           zFract="0.52558414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32663"
                           xFract="0.0369523"
                           y3="5.48942"
                           yFract="0.62102896"
                           z3="5.68998"
                           zFract="0.68765021"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42434"
                           xFract="0.16113841"
                           y3="7.39936"
                           yFract="0.83710426"
                           z3="6.79278"
                           zFract="0.82092671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2343"
                           xFract="0.36590277"
                           y3="8.68672"
                           yFract="0.98274585"
                           z3="8.22679"
                           zFract="0.99423089"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48773"
                           xFract="0.50770579"
                           y3="1.34936"
                           yFract="0.15265577"
                           z3="1.20016"
                           zFract="0.14504274"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13154"
                           xFract="0.35427733"
                           y3="8.68844"
                           yFract="0.98294043"
                           z3="2.79423"
                           zFract="0.33769061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3681"
                           xFract="0.49417181"
                           y3="1.48094"
                           yFract="0.16754168"
                           z3="4.27413"
                           zFract="0.51654072"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1383"
                           xFract="0.3550421"
                           y3="8.7342"
                           yFract="0.98811735"
                           z3="5.59986"
                           zFract="0.67675895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62265"
                           xFract="0.52296955"
                           y3="1.6551"
                           yFract="0.18724474"
                           z3="6.84196"
                           zFract="0.82687026"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14708"
                           xFract="0.3560354"
                           y3="2.90387"
                           yFract="0.32852057"
                           z3="0.17788"
                           zFract="0.0214973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34595"
                           xFract="0.49166593"
                           y3="4.76762"
                           yFract="0.5393703"
                           z3="1.44708"
                           zFract="0.17488372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84812"
                           xFract="0.32221346"
                           y3="2.88201"
                           yFract="0.3260475"
                           z3="2.63345"
                           zFract="0.3182599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35768"
                           xFract="0.49299297"
                           y3="4.58633"
                           yFract="0.5188606"
                           z3="3.88505"
                           zFract="0.4695193"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91207"
                           xFract="0.32944825"
                           y3="3.04921"
                           yFract="0.34496317"
                           z3="5.47479"
                           zFract="0.66164389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28003"
                           xFract="0.48420827"
                           y3="4.32385"
                           yFract="0.48916572"
                           z3="7.23422"
                           zFract="0.87427599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82619"
                           xFract="0.31973247"
                           y3="6.07886"
                           yFract="0.68771348"
                           z3="0.10533"
                           zFract="0.01272943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56979"
                           xFract="0.5169894"
                           y3="7.3104"
                           yFract="0.82704004"
                           z3="1.42718"
                           zFract="0.17247875"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69587"
                           xFract="0.30498911"
                           y3="5.96082"
                           yFract="0.67435938"
                           z3="2.73752"
                           zFract="0.33083705"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36347"
                           xFract="0.49364801"
                           y3="7.31965"
                           yFract="0.82808651"
                           z3="4.13553"
                           zFract="0.49979052"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88099"
                           xFract="0.32593211"
                           y3="5.9636"
                           yFract="0.67467388"
                           z3="5.70823"
                           zFract="0.68985577"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66274"
                           xFract="0.52750501"
                           y3="7.09148"
                           yFract="0.80227318"
                           z3="6.89395"
                           zFract="0.8331534"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83824"
                           xFract="0.66049166"
                           y3="0.05913"
                           yFract="0.00668949"
                           z3="8.06118"
                           zFract="0.97421645"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21438"
                           xFract="0.8161771"
                           y3="1.47063"
                           yFract="0.16637529"
                           z3="1.42916"
                           zFract="0.17271804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82542"
                           xFract="0.65904131"
                           y3="8.7432"
                           yFract="0.98913554"
                           z3="2.87599"
                           zFract="0.34757154"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.91752"
                           xFract="0.78259274"
                           y3="1.74618"
                           yFract="0.1975488"
                           z3="4.09586"
                           zFract="0.49499629"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04181"
                           xFract="0.68352194"
                           y3="0.13686"
                           yFract="0.01548324"
                           z3="5.59453"
                           zFract="0.67611481"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06861"
                           xFract="0.79968586"
                           y3="1.78928"
                           yFract="0.20242479"
                           z3="6.81185"
                           zFract="0.82323138"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96901"
                           xFract="0.67528593"
                           y3="3.24583"
                           yFract="0.36720718"
                           z3="0.02536"
                           zFract="0.00306483"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31913"
                           xFract="0.82802768"
                           y3="4.35855"
                           yFract="0.4930914"
                           z3="1.60677"
                           zFract="0.19418271"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.54113"
                           xFract="0.62687902"
                           y3="3.0509"
                           yFract="0.34515436"
                           z3="2.44808"
                           zFract="0.29585741"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.26722"
                           xFract="0.822155"
                           y3="4.16793"
                           yFract="0.47152618"
                           z3="4.06055"
                           zFract="0.49072898"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57367"
                           xFract="0.63056033"
                           y3="3.17549"
                           yFract="0.35924948"
                           z3="5.44223"
                           zFract="0.65770892"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45236"
                           xFract="0.84310025"
                           y3="4.1414"
                           yFract="0.46852479"
                           z3="6.76564"
                           zFract="0.81764677"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01095"
                           xFract="0.68003068"
                           y3="5.74287"
                           yFract="0.64970226"
                           z3="0.12027"
                           zFract="0.01453497"/>
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                           id="a50"
                           x3="7.23408"
                           xFract="0.8184058"
                           y3="7.58692"
                           yFract="0.85832329"
                           z3="1.33961"
                           zFract="0.16189567"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.10576"
                           xFract="0.69075673"
                           y3="6.18451"
                           yFract="0.69966587"
                           z3="2.86803"
                           zFract="0.34660955"/>
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                           id="a52"
                           x3="7.8491"
                           xFract="0.88798424"
                           y3="7.28314"
                           yFract="0.82395606"
                           z3="4.62504"
                           zFract="0.55894919"/>
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                           id="a53"
                           x3="6.15294"
                           xFract="0.69609429"
                           y3="5.58568"
                           yFract="0.63191905"
                           z3="5.54318"
                           zFract="0.66990901"/>
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                           id="a54"
                           x3="7.33566"
                           xFract="0.82989775"
                           y3="7.26605"
                           yFract="0.82202263"
                           z3="6.86404"
                           zFract="0.82953869"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s6s10;s6s11;;;s8s14;s15;s10s11s12s16;s16s17;s18;;s14s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s31s32;s21s23s33;s10s12s16s17s18s30s34;s19s23s35;s24;s3s7;s32s34;s3s5s22;s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s32s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.818">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68344"
                           xFract="0.98237477"
                           y3="0.1949"
                           yFract="0.02204942"
                           z3="8.00214"
                           zFract="0.9670813"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47398"
                           xFract="0.16675428"
                           y3="1.41686"
                           yFract="0.16029218"
                           z3="1.16405"
                           zFract="0.14067874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44367"
                           xFract="0.95524912"
                           y3="0.01877"
                           yFract="0.00212349"
                           z3="2.78163"
                           zFract="0.33616787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57908"
                           xFract="0.17864445"
                           y3="1.07938"
                           yFract="0.1221124"
                           z3="4.10433"
                           zFract="0.49601991"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76868"
                           xFract="0.99201814"
                           y3="0.55176"
                           yFract="0.0624217"
                           z3="5.55655"
                           zFract="0.67152482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66605"
                           xFract="0.18848354"
                           y3="1.5225"
                           yFract="0.17224344"
                           z3="6.85084"
                           zFract="0.82794343"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79618"
                           xFract="0.99512927"
                           y3="2.8207"
                           yFract="0.31911138"
                           z3="0.0228"
                           zFract="0.00275544"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50578"
                           xFract="0.17035187"
                           y3="4.46816"
                           yFract="0.50549179"
                           z3="1.29966"
                           zFract="0.15706759"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0746"
                           xFract="0.00843965"
                           y3="2.43347"
                           yFract="0.27530328"
                           z3="2.66304"
                           zFract="0.32183593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60527"
                           xFract="0.18160738"
                           y3="4.27653"
                           yFract="0.48381231"
                           z3="4.09086"
                           zFract="0.49439202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12945"
                           xFract="0.01464493"
                           y3="3.08895"
                           yFract="0.34945903"
                           z3="5.28311"
                           zFract="0.63847882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50542"
                           xFract="0.17031115"
                           y3="4.08142"
                           yFract="0.46173913"
                           z3="7.09151"
                           zFract="0.85702908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.74921"
                           xFract="0.98981546"
                           y3="5.66322"
                           yFract="0.6406913"
                           z3="0.1573"
                           zFract="0.01901015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21658"
                           xFract="0.13763411"
                           y3="7.71488"
                           yFract="0.87279966"
                           z3="1.17291"
                           zFract="0.1417495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0901"
                           xFract="0.01019319"
                           y3="6.03573"
                           yFract="0.68283409"
                           z3="2.53747"
                           zFract="0.30666044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42194"
                           xFract="0.16086689"
                           y3="7.43114"
                           yFract="0.84069959"
                           z3="4.35564"
                           zFract="0.52639144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33229"
                           xFract="0.03759263"
                           y3="5.49128"
                           yFract="0.62123939"
                           z3="5.6970"
                           zFract="0.6884986"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43551"
                           xFract="0.16240209"
                           y3="7.40123"
                           yFract="0.83731581"
                           z3="6.7944"
                           zFract="0.8211225"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22399"
                           xFract="0.36473638"
                           y3="8.6964"
                           yFract="0.98384096"
                           z3="8.21906"
                           zFract="0.99329669"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49466"
                           xFract="0.50848979"
                           y3="1.34867"
                           yFract="0.15257771"
                           z3="1.20316"
                           zFract="0.1454053"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11545"
                           xFract="0.35245703"
                           y3="8.68439"
                           yFract="0.98248225"
                           z3="2.77881"
                           zFract="0.33582706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.35554"
                           xFract="0.49275087"
                           y3="1.4800"
                           yFract="0.16743533"
                           z3="4.27072"
                           zFract="0.51612862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1400"
                           xFract="0.35523442"
                           y3="8.72094"
                           yFract="0.98661722"
                           z3="5.59992"
                           zFract="0.6767662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62797"
                           xFract="0.52357142"
                           y3="1.63648"
                           yFract="0.18513822"
                           z3="6.84696"
                           zFract="0.82747452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14443"
                           xFract="0.3557356"
                           y3="2.90782"
                           yFract="0.32896744"
                           z3="0.17171"
                           zFract="0.02075164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33858"
                           xFract="0.49083215"
                           y3="4.76093"
                           yFract="0.53861344"
                           z3="1.44948"
                           zFract="0.17517377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84703"
                           xFract="0.32209014"
                           y3="2.89265"
                           yFract="0.32725123"
                           z3="2.63584"
                           zFract="0.31854873"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35902"
                           xFract="0.49314457"
                           y3="4.58779"
                           yFract="0.51902577"
                           z3="3.88117"
                           zFract="0.46905039"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90735"
                           xFract="0.32891427"
                           y3="3.0550"
                           yFract="0.3456182"
                           z3="5.48309"
                           zFract="0.66264697"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28439"
                           xFract="0.48470153"
                           y3="4.32123"
                           yFract="0.48886931"
                           z3="7.24629"
                           zFract="0.87573468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80968"
                           xFract="0.31786467"
                           y3="6.07532"
                           yFract="0.68731299"
                           z3="0.0903"
                           zFract="0.01091301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56659"
                           xFract="0.51662737"
                           y3="7.31415"
                           yFract="0.82746428"
                           z3="1.40792"
                           zFract="0.17015112"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71804"
                           xFract="0.30749725"
                           y3="5.95775"
                           yFract="0.67401206"
                           z3="2.73774"
                           zFract="0.33086364"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37486"
                           xFract="0.49493658"
                           y3="7.31707"
                           yFract="0.82779463"
                           z3="4.12724"
                           zFract="0.49878865"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.88255"
                           xFract="0.32610859"
                           y3="5.95581"
                           yFract="0.67379259"
                           z3="5.6999"
                           zFract="0.68884907"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64284"
                           xFract="0.52525369"
                           y3="7.09753"
                           yFract="0.80295763"
                           z3="6.90223"
                           zFract="0.83415406"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85168"
                           xFract="0.66201215"
                           y3="0.05586"
                           yFract="0.00631955"
                           z3="8.07023"
                           zFract="0.97531017"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21618"
                           xFract="0.81638074"
                           y3="1.46806"
                           yFract="0.16608454"
                           z3="1.43639"
                           zFract="0.1735918"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83614"
                           xFract="0.66025408"
                           y3="8.73872"
                           yFract="0.98862871"
                           z3="2.87135"
                           zFract="0.34701079"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.91812"
                           xFract="0.78266062"
                           y3="1.75588"
                           yFract="0.19864618"
                           z3="4.08602"
                           zFract="0.4938071"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04075"
                           xFract="0.68340202"
                           y3="0.14181"
                           yFract="0.01604325"
                           z3="5.5984"
                           zFract="0.67658251"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07337"
                           xFract="0.80022436"
                           y3="1.78435"
                           yFract="0.20186705"
                           z3="6.80962"
                           zFract="0.82296188"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.96395"
                           xFract="0.67471348"
                           y3="3.24079"
                           yFract="0.36663699"
                           z3="0.03479"
                           zFract="0.00420447"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32511"
                           xFract="0.82870421"
                           y3="4.35286"
                           yFract="0.49244768"
                           z3="1.61772"
                           zFract="0.19550605"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.52716"
                           xFract="0.62529856"
                           y3="3.04451"
                           yFract="0.34443145"
                           z3="2.46058"
                           zFract="0.29736807"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.2772"
                           xFract="0.82328406"
                           y3="4.16149"
                           yFract="0.47079761"
                           z3="4.08081"
                           zFract="0.49317745"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58375"
                           xFract="0.6317007"
                           y3="3.16372"
                           yFract="0.35791791"
                           z3="5.44395"
                           zFract="0.65791679"/>
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                           id="a48"
                           x3="7.46278"
                           xFract="0.84427909"
                           y3="4.15216"
                           yFract="0.46974209"
                           z3="6.76443"
                           zFract="0.81750054"/>
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                           id="a49"
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                           xFract="0.679818"
                           y3="5.74257"
                           yFract="0.64966832"
                           z3="0.10501"
                           zFract="0.01269076"/>
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                           id="a50"
                           x3="7.25233"
                           xFract="0.82047046"
                           y3="7.58656"
                           yFract="0.85828256"
                           z3="1.35287"
                           zFract="0.16349817"/>
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                           x3="6.11254"
                           xFract="0.69152376"
                           y3="6.1894"
                           yFract="0.70021909"
                           z3="2.86168"
                           zFract="0.34584214"/>
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                           id="a52"
                           x3="7.84693"
                           xFract="0.88773874"
                           y3="7.29637"
                           yFract="0.8254528"
                           z3="4.61912"
                           zFract="0.55823374"/>
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                           id="a53"
                           x3="6.14312"
                           xFract="0.69498334"
                           y3="5.58959"
                           yFract="0.63236139"
                           z3="5.54146"
                           zFract="0.66970115"/>
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                           id="a54"
                           x3="7.32851"
                           xFract="0.82908886"
                           y3="7.2742"
                           yFract="0.82294466"
                           z3="6.86923"
                           zFract="0.83016591"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s10;s6s11;;;s8s14;s15;s10s11s12s16;s16s17;s18;;s14s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s31s32;s21s23s33;s10s16s17s18s30s34;s19s23s35;s24;s3s7;s32s34;s3s5s22s38;s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s28s38s40s43s44;s40s44s45;s22s24s28s29s30s40s42s46;s42s47;s26s32s43s44;s39s49;s26s28s32s34s39s44s46s50;;s28s36s46s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.819">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68865"
                           xFract="0.98296419"
                           y3="0.19238"
                           yFract="0.02176433"
                           z3="8.00241"
                           zFract="0.96711393"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46146"
                           xFract="0.16533787"
                           y3="1.41729"
                           yFract="0.16034083"
                           z3="1.16449"
                           zFract="0.14073192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.44998"
                           xFract="0.95596298"
                           y3="0.02015"
                           yFract="0.00227961"
                           z3="2.7846"
                           zFract="0.3365268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57545"
                           xFract="0.17823378"
                           y3="1.09699"
                           yFract="0.12410465"
                           z3="4.09982"
                           zFract="0.49547487"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75071"
                           xFract="0.98998516"
                           y3="0.54862"
                           yFract="0.06206647"
                           z3="5.56335"
                           zFract="0.67234661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68159"
                           xFract="0.19024161"
                           y3="1.51886"
                           yFract="0.17183164"
                           z3="6.84155"
                           zFract="0.82682071"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8028"
                           xFract="0.99587821"
                           y3="2.81291"
                           yFract="0.31823008"
                           z3="0.02892"
                           zFract="0.00349506"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50093"
                           xFract="0.16980318"
                           y3="4.47377"
                           yFract="0.50612646"
                           z3="1.2925"
                           zFract="0.15620229"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0795"
                           xFract="0.00899399"
                           y3="2.42809"
                           yFract="0.27469463"
                           z3="2.65253"
                           zFract="0.32056577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61826"
                           xFract="0.18307696"
                           y3="4.30017"
                           yFract="0.48648675"
                           z3="4.07713"
                           zFract="0.49273272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12752"
                           xFract="0.01442659"
                           y3="3.08401"
                           yFract="0.34890016"
                           z3="5.26935"
                           zFract="0.63681588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4896"
                           xFract="0.1685214"
                           y3="4.06604"
                           yFract="0.45999916"
                           z3="7.11633"
                           zFract="0.86002865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.73686"
                           xFract="0.98841828"
                           y3="5.66828"
                           yFract="0.64126375"
                           z3="0.16225"
                           zFract="0.01960837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20751"
                           xFract="0.136608"
                           y3="7.72439"
                           yFract="0.87387555"
                           z3="1.1690"
                           zFract="0.14127696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10547"
                           xFract="0.01193203"
                           y3="6.03175"
                           yFract="0.68238383"
                           z3="2.54252"
                           zFract="0.30727075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40595"
                           xFract="0.15905791"
                           y3="7.4296"
                           yFract="0.84052537"
                           z3="4.36125"
                           zFract="0.52706942"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33681"
                           xFract="0.03810398"
                           y3="5.49478"
                           yFract="0.62163535"
                           z3="5.70346"
                           zFract="0.68927931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44539"
                           xFract="0.16351983"
                           y3="7.40429"
                           yFract="0.837662"
                           z3="6.7974"
                           zFract="0.82148505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2124"
                           xFract="0.36342518"
                           y3="8.70607"
                           yFract="0.98493495"
                           z3="8.21046"
                           zFract="0.99225736"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50188"
                           xFract="0.5093066"
                           y3="1.34776"
                           yFract="0.15247476"
                           z3="1.2076"
                           zFract="0.14594188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09838"
                           xFract="0.35052587"
                           y3="8.68101"
                           yFract="0.98209986"
                           z3="2.76215"
                           zFract="0.33381366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34274"
                           xFract="0.49130278"
                           y3="1.47892"
                           yFract="0.16731315"
                           z3="4.26608"
                           zFract="0.51556786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14177"
                           xFract="0.35543467"
                           y3="8.70775"
                           yFract="0.98512501"
                           z3="5.6007"
                           zFract="0.67686047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63099"
                           xFract="0.52391307"
                           y3="1.61755"
                           yFract="0.18299664"
                           z3="6.85264"
                           zFract="0.82816097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14025"
                           xFract="0.3552627"
                           y3="2.91072"
                           yFract="0.32929552"
                           z3="0.16612"
                           zFract="0.02007607"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33076"
                           xFract="0.48994746"
                           y3="4.75398"
                           yFract="0.53782718"
                           z3="1.45168"
                           zFract="0.17543964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84676"
                           xFract="0.3220596"
                           y3="2.90257"
                           yFract="0.3283735"
                           z3="2.63855"
                           zFract="0.31887625"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36007"
                           xFract="0.49326336"
                           y3="4.58969"
                           yFract="0.51924072"
                           z3="3.87848"
                           zFract="0.4687253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90407"
                           xFract="0.32854319"
                           y3="3.06015"
                           yFract="0.34620083"
                           z3="5.49146"
                           zFract="0.6636585"/>
                     <atom elementType="Cu"
                           id="a30"
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                           xFract="0.48519818"
                           y3="4.32139"
                           yFract="0.48888741"
                           z3="7.25556"
                           zFract="0.87685499"/>
                     <atom elementType="Cu"
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                           xFract="0.3159731"
                           y3="6.07212"
                           yFract="0.68695097"
                           z3="0.07458"
                           zFract="0.0090132"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.51624046"
                           y3="7.31768"
                           yFract="0.82786364"
                           z3="1.3880"
                           zFract="0.16774373"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.30998615"
                           y3="5.95617"
                           yFract="0.67383331"
                           z3="2.73802"
                           zFract="0.33089748"/>
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                           xFract="0.4963134"
                           y3="7.31306"
                           yFract="0.82734097"
                           z3="4.12018"
                           zFract="0.49793543"/>
                     <atom elementType="Cu"
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                           xFract="0.32636201"
                           y3="5.94644"
                           yFract="0.67273254"
                           z3="5.69079"
                           zFract="0.6877481"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.52299784"
                           y3="7.10387"
                           yFract="0.80367489"
                           z3="6.91019"
                           zFract="0.83511605"/>
                     <atom elementType="Cu"
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                           xFract="0.66363786"
                           y3="0.05152"
                           yFract="0.00582856"
                           z3="8.07992"
                           zFract="0.97648123"/>
                     <atom elementType="Cu"
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                           xFract="0.81642826"
                           y3="1.46562"
                           yFract="0.16580849"
                           z3="1.44234"
                           zFract="0.17431088"/>
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                           xFract="0.6614827"
                           y3="8.73509"
                           yFract="0.98821804"
                           z3="2.86734"
                           zFract="0.34652617"/>
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                           xFract="0.78287444"
                           y3="1.76516"
                           yFract="0.19969605"
                           z3="4.0756"
                           zFract="0.49254781"/>
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                           xFract="0.68319838"
                           y3="0.14448"
                           yFract="0.01634531"
                           z3="5.60103"
                           zFract="0.67690035"/>
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                           xFract="0.8009518"
                           y3="1.77937"
                           yFract="0.20130365"
                           z3="6.80769"
                           zFract="0.82272863"/>
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                           xFract="0.67410257"
                           y3="3.23431"
                           yFract="0.3659039"
                           z3="0.04539"
                           zFract="0.00548551"/>
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                           xFract="0.82952215"
                           y3="4.34698"
                           yFract="0.49178246"
                           z3="1.62896"
                           zFract="0.19686443"/>
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                           xFract="0.62376336"
                           y3="3.03723"
                           yFract="0.34360785"
                           z3="2.47469"
                           zFract="0.2990733"/>
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                           xFract="0.8244957"
                           y3="4.15606"
                           yFract="0.4701833"
                           z3="4.09981"
                           zFract="0.49547366"/>
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                           xFract="0.63281958"
                           y3="3.15303"
                           yFract="0.35670853"
                           z3="5.44562"
                           zFract="0.65811861"/>
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                           xFract="0.84551901"
                           y3="4.16408"
                           yFract="0.47109062"
                           z3="6.76388"
                           zFract="0.81743407"/>
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                           yFract="0.64969208"
                           z3="0.08905"
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                           xFract="0.82260074"
                           y3="7.58509"
                           yFract="0.85811626"
                           z3="1.36407"
                           zFract="0.16485173"/>
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                           xFract="0.69234963"
                           y3="6.19301"
                           yFract="0.70062749"
                           z3="2.85623"
                           zFract="0.34518349"/>
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                           xFract="0.88739029"
                           y3="7.30933"
                           yFract="0.82691899"
                           z3="4.61162"
                           zFract="0.55732735"/>
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                           x3="6.13161"
                           xFract="0.69368119"
                           y3="5.59512"
                           yFract="0.63298701"
                           z3="5.53937"
                           zFract="0.66944856"/>
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                           y3="7.28215"
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                     <atomArray count="54" elementType="Cu"/>
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               <molecule id="calculation.position.820">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69329"
                           xFract="0.98348912"
                           y3="0.19011"
                           yFract="0.02150752"
                           z3="8.00276"
                           zFract="0.96715623"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4505"
                           xFract="0.16409794"
                           y3="1.41608"
                           yFract="0.16020394"
                           z3="1.16501"
                           zFract="0.14079476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.45823"
                           xFract="0.95689632"
                           y3="0.02166"
                           yFract="0.00245044"
                           z3="2.7894"
                           zFract="0.3371069"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57266"
                           xFract="0.17791814"
                           y3="1.11604"
                           yFract="0.12625982"
                           z3="4.09481"
                           zFract="0.49486939"/>
                     <atom elementType="Cu"
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                           x3="8.73152"
                           xFract="0.98781416"
                           y3="0.54429"
                           yFract="0.06157661"
                           z3="5.57016"
                           zFract="0.67316962"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69736"
                           xFract="0.1920257"
                           y3="1.51491"
                           yFract="0.17138477"
                           z3="6.83279"
                           zFract="0.82576204"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80841"
                           xFract="0.99651288"
                           y3="2.8051"
                           yFract="0.31734652"
                           z3="0.03559"
                           zFract="0.00430115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49614"
                           xFract="0.16926128"
                           y3="4.47771"
                           yFract="0.5065722"
                           z3="1.28633"
                           zFract="0.15545663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0846"
                           xFract="0.00957097"
                           y3="2.42527"
                           yFract="0.2743756"
                           z3="2.64362"
                           zFract="0.31948897"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63092"
                           xFract="0.18450921"
                           y3="4.3255"
                           yFract="0.48935239"
                           z3="4.06171"
                           zFract="0.49086916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12581"
                           xFract="0.01423313"
                           y3="3.07637"
                           yFract="0.34803583"
                           z3="5.25628"
                           zFract="0.63523633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47454"
                           xFract="0.16681763"
                           y3="4.05169"
                           yFract="0.45837572"
                           z3="7.14129"
                           zFract="0.86304514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72386"
                           xFract="0.98694757"
                           y3="5.67464"
                           yFract="0.64198327"
                           z3="0.16545"
                           zFract="0.0199951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19901"
                           xFract="0.13564638"
                           y3="7.73341"
                           yFract="0.874896"
                           z3="1.1655"
                           zFract="0.14085398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12051"
                           xFract="0.01363354"
                           y3="6.0279"
                           yFract="0.68194827"
                           z3="2.54931"
                           zFract="0.30809134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38994"
                           xFract="0.15724667"
                           y3="7.42812"
                           yFract="0.84035793"
                           z3="4.36575"
                           zFract="0.52761326"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34024"
                           xFract="0.03849203"
                           y3="5.49984"
                           yFract="0.6222078"
                           z3="5.70935"
                           zFract="0.68999113"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45391"
                           xFract="0.16448372"
                           y3="7.4085"
                           yFract="0.83813828"
                           z3="6.80171"
                           zFract="0.82200593"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19961"
                           xFract="0.36197822"
                           y3="8.71577"
                           yFract="0.98603233"
                           z3="8.20113"
                           zFract="0.9911298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50928"
                           xFract="0.51014378"
                           y3="1.34658"
                           yFract="0.15234126"
                           z3="1.21336"
                           zFract="0.14663799"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08045"
                           xFract="0.34849741"
                           y3="8.67824"
                           yFract="0.98178649"
                           z3="2.74442"
                           zFract="0.33167093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.32973"
                           xFract="0.48983093"
                           y3="1.47767"
                           yFract="0.16717173"
                           z3="4.26027"
                           zFract="0.5148657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14361"
                           xFract="0.35564283"
                           y3="8.69472"
                           yFract="0.9836509"
                           z3="5.60204"
                           zFract="0.67702241"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.63167"
                           xFract="0.52399"
                           y3="1.59848"
                           yFract="0.18083921"
                           z3="6.85894"
                           zFract="0.82892234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1346"
                           xFract="0.35462351"
                           y3="2.91237"
                           yFract="0.32948219"
                           z3="0.16126"
                           zFract="0.01948873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32262"
                           xFract="0.48902657"
                           y3="4.74684"
                           yFract="0.53701941"
                           z3="1.45352"
                           zFract="0.17566201"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84728"
                           xFract="0.32211843"
                           y3="2.91167"
                           yFract="0.329403"
                           z3="2.6415"
                           zFract="0.31923276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36094"
                           xFract="0.49336178"
                           y3="4.59199"
                           yFract="0.51950093"
                           z3="3.87714"
                           zFract="0.46856336"/>
                     <atom elementType="Cu"
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                           xFract="0.32833277"
                           y3="3.0648"
                           yFract="0.3467269"
                           z3="5.49983"
                           zFract="0.66467004"/>
                     <atom elementType="Cu"
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                           xFract="0.48570049"
                           y3="4.32437"
                           yFract="0.48922455"
                           z3="7.26188"
                           zFract="0.87761878"/>
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                           y3="6.06921"
                           yFract="0.68662175"
                           z3="0.05831"
                           zFract="0.00704693"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.51583432"
                           y3="7.32095"
                           yFract="0.82823358"
                           z3="1.36756"
                           zFract="0.1652735"/>
                     <atom elementType="Cu"
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                           xFract="0.31243433"
                           y3="5.95625"
                           yFract="0.67384236"
                           z3="2.73829"
                           zFract="0.33093011"/>
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                           y3="7.30777"
                           yFract="0.8267425"
                           z3="4.1143"
                           zFract="0.49722482"/>
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                           xFract="0.32668896"
                           y3="5.93557"
                           yFract="0.67150279"
                           z3="5.68093"
                           zFract="0.68655649"/>
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                           xFract="0.52075443"
                           y3="7.11047"
                           yFract="0.80442156"
                           z3="6.91781"
                           zFract="0.83603694"/>
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                           xFract="0.66535973"
                           y3="0.04614"
                           yFract="0.00521991"
                           z3="8.09024"
                           zFract="0.97772843"/>
                     <atom elementType="Cu"
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                           xFract="0.81631399"
                           y3="1.46333"
                           yFract="0.16554942"
                           z3="1.44696"
                           zFract="0.17486922"/>
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                           xFract="0.66271357"
                           y3="8.7323"
                           yFract="0.9879024"
                           z3="2.86399"
                           zFract="0.34612131"/>
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                           yFract="0.2006769"
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                           zFract="0.49122447"/>
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                           zFract="0.67705504"/>
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                           y3="1.77455"
                           yFract="0.20075836"
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                           zFract="0.82254735"/>
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                           yFract="0.36501242"
                           z3="0.05707"
                           zFract="0.00689707"/>
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                           xFract="0.83046115"
                           y3="4.3409"
                           yFract="0.49109462"
                           z3="1.64046"
                           zFract="0.19825424"/>
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                           id="a45"
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                           xFract="0.62228925"
                           y3="3.02915"
                           yFract="0.34269374"
                           z3="2.49032"
                           zFract="0.30096223"/>
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                           xFract="0.82577522"
                           y3="4.15184"
                           yFract="0.46970589"
                           z3="4.11737"
                           zFract="0.49759583"/>
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                           xFract="0.63389886"
                           y3="3.14346"
                           yFract="0.35562586"
                           z3="5.44734"
                           zFract="0.65832648"/>
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                           yFract="0.47254776"
                           z3="6.76408"
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                           xFract="0.67972975"
                           y3="5.74341"
                           yFract="0.64976335"
                           z3="0.07261"
                           zFract="0.00877512"/>
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                           xFract="0.82478758"
                           y3="7.58243"
                           yFract="0.85781533"
                           z3="1.37303"
                           zFract="0.16593457"/>
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                           xFract="0.69322753"
                           y3="6.19527"
                           yFract="0.70088317"
                           z3="2.85164"
                           zFract="0.34462878"/>
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                           xFract="0.88692645"
                           y3="7.32189"
                           yFract="0.82833992"
                           z3="4.60272"
                           zFract="0.55625176"/>
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                           y3="5.6022"
                           yFract="0.63378799"
                           z3="5.53695"
                           zFract="0.6691561"/>
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                           y3="7.28984"
                           yFract="0.82471404"
                           z3="6.88322"
                           zFract="0.83185664"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.821">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.6973"
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                           y3="0.18816"
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                           z3="8.00313"
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                     <atom elementType="Cu"
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                     <atom elementType="Cu"
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                           yFract="0.128553"
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                           z3="5.57681"
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                           xFract="0.19381319"
                           y3="1.51056"
                           yFract="0.17089265"
                           z3="6.82457"
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                           y3="2.79726"
                           yFract="0.31645957"
                           z3="0.04276"
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                           x3="1.49146"
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                           y3="4.4800"
                           yFract="0.50683128"
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                           y3="2.42517"
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                           y3="4.35224"
                           yFract="0.49237753"
                           z3="4.04496"
                           zFract="0.48884488"/>
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                           xFract="0.0141019"
                           y3="3.06618"
                           yFract="0.34688302"
                           z3="5.24396"
                           zFract="0.63374743"/>
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                           z3="7.16597"
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                           y3="6.02418"
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                           yFract="0.9871365"
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                           z3="4.25338"
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                           xFract="0.35585325"
                           y3="8.68194"
                           yFract="0.98220507"
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s4s9s10;s6s11;;;s8s14;s15;s10s11s12s16;s16s17;s18;;s14s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s32;s21s23s33;s10s16s17s18s28s30s34;s19s23s35;s24;s3s7;s32s34;s3s5s22s38;s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s26s32s43s44;s13s39s49;s28s32s34s39s44s46s50;s51;s28s36s46s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.822">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70064"
                           xFract="0.98432064"
                           y3="0.18658"
                           yFract="0.02110817"
                           z3="8.00346"
                           zFract="0.96724082"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.43428"
                           xFract="0.16226294"
                           y3="1.40847"
                           yFract="0.159343"
                           z3="1.16617"
                           zFract="0.14093495"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48055"
                           xFract="0.95942142"
                           y3="0.02542"
                           yFract="0.00287581"
                           z3="2.80449"
                           zFract="0.33893056"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56951"
                           xFract="0.17756178"
                           y3="1.15754"
                           yFract="0.13095479"
                           z3="4.08416"
                           zFract="0.49358231"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69089"
                           xFract="0.98321761"
                           y3="0.53234"
                           yFract="0.06022468"
                           z3="5.58315"
                           zFract="0.6747395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72879"
                           xFract="0.19558144"
                           y3="1.50578"
                           yFract="0.17035187"
                           z3="6.81687"
                           zFract="0.82383806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81553"
                           xFract="0.99731838"
                           y3="2.78934"
                           yFract="0.31556356"
                           z3="0.05043"
                           zFract="0.00609461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48692"
                           xFract="0.16821821"
                           y3="4.48069"
                           yFract="0.50690934"
                           z3="1.2775"
                           zFract="0.1543895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09502"
                           xFract="0.0107498"
                           y3="2.42788"
                           yFract="0.27467087"
                           z3="2.63106"
                           zFract="0.31797106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65437"
                           xFract="0.18716216"
                           y3="4.38007"
                           yFract="0.495526"
                           z3="4.02727"
                           zFract="0.48670699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12434"
                           xFract="0.01406683"
                           y3="3.05363"
                           yFract="0.34546321"
                           z3="5.23247"
                           zFract="0.63235883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44676"
                           xFract="0.16367483"
                           y3="4.02688"
                           yFract="0.45556891"
                           z3="7.18987"
                           zFract="0.86891617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.69619"
                           xFract="0.98381721"
                           y3="5.69112"
                           yFract="0.64384768"
                           z3="0.16671"
                           zFract="0.02014738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.18407"
                           xFract="0.13395619"
                           y3="7.74938"
                           yFract="0.87670271"
                           z3="1.15993"
                           zFract="0.14018083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14933"
                           xFract="0.016894"
                           y3="6.02063"
                           yFract="0.6811258"
                           z3="2.56794"
                           zFract="0.31034283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35854"
                           xFract="0.15369432"
                           y3="7.42556"
                           yFract="0.84006832"
                           z3="4.3714"
                           zFract="0.52829608"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34425"
                           xFract="0.03894568"
                           y3="5.51427"
                           yFract="0.62384029"
                           z3="5.71938"
                           zFract="0.69120328"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46661"
                           xFract="0.1659205"
                           y3="7.42019"
                           yFract="0.8394608"
                           z3="6.8137"
                           zFract="0.82345496"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17082"
                           xFract="0.35872115"
                           y3="8.73536"
                           yFract="0.98824859"
                           z3="8.18092"
                           zFract="0.98868737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52405"
                           xFract="0.51181474"
                           y3="1.34323"
                           yFract="0.15196227"
                           z3="1.22834"
                           zFract="0.14844837"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04258"
                           xFract="0.3442131"
                           y3="8.67419"
                           yFract="0.9813283"
                           z3="2.70652"
                           zFract="0.32709061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.30333"
                           xFract="0.48684425"
                           y3="1.47453"
                           yFract="0.1668165"
                           z3="4.24549"
                           zFract="0.5130795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14737"
                           xFract="0.3560682"
                           y3="8.66947"
                           yFract="0.98079432"
                           z3="5.6056"
                           zFract="0.67745265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62624"
                           xFract="0.5233757"
                           y3="1.56071"
                           yFract="0.17656621"
                           z3="6.87317"
                           zFract="0.83064207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11938"
                           xFract="0.35290164"
                           y3="2.91137"
                           yFract="0.32936906"
                           z3="0.15408"
                           zFract="0.018621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30602"
                           xFract="0.48714857"
                           y3="4.73228"
                           yFract="0.53537221"
                           z3="1.45553"
                           zFract="0.17590493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85056"
                           xFract="0.3224895"
                           y3="2.92709"
                           yFract="0.33114749"
                           z3="2.64771"
                           zFract="0.31998326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36239"
                           xFract="0.49352582"
                           y3="4.59758"
                           yFract="0.52013334"
                           z3="3.87893"
                           zFract="0.46877968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90249"
                           xFract="0.32836444"
                           y3="3.0732"
                           yFract="0.34767721"
                           z3="5.51615"
                           zFract="0.66664236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30224"
                           xFract="0.48672094"
                           y3="4.33846"
                           yFract="0.49081858"
                           z3="7.26543"
                           zFract="0.87804781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74272"
                           xFract="0.31028935"
                           y3="6.06412"
                           yFract="0.68604591"
                           z3="0.02481"
                           zFract="0.00299836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55213"
                           xFract="0.51499149"
                           y3="7.32665"
                           yFract="0.82887843"
                           z3="1.32568"
                           zFract="0.16021219"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80325"
                           xFract="0.31713723"
                           y3="5.96204"
                           yFract="0.6744974"
                           z3="2.73838"
                           zFract="0.33094098"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42679"
                           xFract="0.50081152"
                           y3="7.29413"
                           yFract="0.82519938"
                           z3="4.10591"
                           zFract="0.49621086"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89516"
                           xFract="0.32753519"
                           y3="5.90977"
                           yFract="0.66858399"
                           z3="5.6592"
                           zFract="0.68393036"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5642"
                           xFract="0.51635699"
                           y3="7.1243"
                           yFract="0.80598618"
                           z3="6.93189"
                           zFract="0.83773855"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91382"
                           xFract="0.66904217"
                           y3="0.03247"
                           yFract="0.0036734"
                           z3="8.11263"
                           zFract="0.98043433"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20936"
                           xFract="0.81560918"
                           y3="1.45926"
                           yFract="0.16508898"
                           z3="1.45215"
                           zFract="0.17549644"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87926"
                           xFract="0.66513233"
                           y3="8.72915"
                           yFract="0.98754604"
                           z3="2.85926"
                           zFract="0.34554967"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.93319"
                           xFract="0.78436552"
                           y3="1.78862"
                           yFract="0.20235012"
                           z3="4.0415"
                           zFract="0.48842673"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02919"
                           xFract="0.68209421"
                           y3="0.13902"
                           yFract="0.01572761"
                           z3="5.60047"
                           zFract="0.67683267"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10815"
                           xFract="0.80415909"
                           y3="1.76616"
                           yFract="0.19980918"
                           z3="6.80491"
                           zFract="0.82239266"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.94201"
                           xFract="0.67223136"
                           y3="3.20677"
                           yFract="0.36278824"
                           z3="0.08307"
                           zFract="0.01003924"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35987"
                           xFract="0.83263668"
                           y3="4.32805"
                           yFract="0.48964087"
                           z3="1.66403"
                           zFract="0.20110274"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47665"
                           xFract="0.61958427"
                           y3="3.01117"
                           yFract="0.34065963"
                           z3="2.5256"
                           zFract="0.30522592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32297"
                           xFract="0.82846211"
                           y3="4.14791"
                           yFract="0.46926128"
                           z3="4.14767"
                           zFract="0.50125767"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62057"
                           xFract="0.63586622"
                           y3="3.12765"
                           yFract="0.35383724"
                           z3="5.45127"
                           zFract="0.65880143"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50814"
                           xFract="0.84941075"
                           y3="4.20475"
                           yFract="0.4756917"
                           z3="6.76697"
                           zFract="0.8178075"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01147"
                           xFract="0.68008951"
                           y3="5.7456"
                           yFract="0.65001111"
                           z3="0.03906"
                           zFract="0.00472051"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33036"
                           xFract="0.82929815"
                           y3="7.57335"
                           yFract="0.85678809"
                           z3="1.38398"
                           zFract="0.16725791"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14419"
                           xFract="0.69510439"
                           y3="6.19557"
                           yFract="0.70091711"
                           z3="2.84485"
                           zFract="0.34380819"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.8280"
                           xFract="0.88559715"
                           y3="7.34514"
                           yFract="0.83097024"
                           z3="4.58131"
                           zFract="0.5536643"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08765"
                           xFract="0.68870791"
                           y3="5.62071"
                           yFract="0.63588206"
                           z3="5.53129"
                           zFract="0.66847207"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30575"
                           xFract="0.82651397"
                           y3="7.3041"
                           yFract="0.82632731"
                           z3="6.90073"
                           zFract="0.83397278"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s32;s21s23s33;s10s16s17s18s28s30s34;s19s23s35;s24;s3s7;s32s34;s3s5s22s38;s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s13s26s32s43s44;s13s39s49;s28s32s34s39s44s50;s51;s28s36s46s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.823">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70325"
                           xFract="0.98461592"
                           y3="0.18544"
                           yFract="0.02097919"
                           z3="8.00372"
                           zFract="0.96727225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4294"
                           xFract="0.16171085"
                           y3="1.40202"
                           yFract="0.1586133"
                           z3="1.16679"
                           zFract="0.14100988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49453"
                           xFract="0.96100301"
                           y3="0.02783"
                           yFract="0.00314846"
                           z3="2.81462"
                           zFract="0.3401548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5691"
                           xFract="0.17751539"
                           y3="1.1795"
                           yFract="0.13343917"
                           z3="4.07893"
                           zFract="0.49295025"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67021"
                           xFract="0.98087804"
                           y3="0.52486"
                           yFract="0.05937845"
                           z3="5.58901"
                           zFract="0.6754477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74402"
                           xFract="0.19730444"
                           y3="1.50052"
                           yFract="0.1697568"
                           z3="6.80968"
                           zFract="0.82296913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81655"
                           xFract="0.99743377"
                           y3="2.78133"
                           yFract="0.31465737"
                           z3="0.05856"
                           zFract="0.00707714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48254"
                           xFract="0.16772269"
                           y3="4.47987"
                           yFract="0.50681657"
                           z3="1.27511"
                           zFract="0.15410066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10015"
                           xFract="0.01133017"
                           y3="2.43347"
                           yFract="0.27530328"
                           z3="2.62752"
                           zFract="0.31754324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6647"
                           xFract="0.18833081"
                           y3="4.40862"
                           yFract="0.49875592"
                           z3="4.00901"
                           zFract="0.48450022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12517"
                           xFract="0.01416073"
                           y3="3.03892"
                           yFract="0.34379904"
                           z3="5.2219"
                           zFract="0.63108141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43412"
                           xFract="0.16224484"
                           y3="4.01676"
                           yFract="0.45442402"
                           z3="7.21251"
                           zFract="0.87165227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.68176"
                           xFract="0.98218471"
                           y3="5.70116"
                           yFract="0.64498353"
                           z3="0.16496"
                           zFract="0.01993588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17775"
                           xFract="0.13324119"
                           y3="7.75602"
                           yFract="0.87745391"
                           z3="1.15794"
                           zFract="0.13994033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16299"
                           xFract="0.01843938"
                           y3="6.01727"
                           yFract="0.68074568"
                           z3="2.57961"
                           zFract="0.31175318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34354"
                           xFract="0.15199734"
                           y3="7.42458"
                           yFract="0.83995745"
                           z3="4.37259"
                           zFract="0.52843989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34504"
                           xFract="0.03903506"
                           y3="5.52336"
                           yFract="0.62486866"
                           z3="5.7235"
                           zFract="0.6917012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47069"
                           xFract="0.16638207"
                           y3="7.42753"
                           yFract="0.84029119"
                           z3="6.82105"
                           zFract="0.82434322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15508"
                           xFract="0.35694045"
                           y3="8.74527"
                           yFract="0.98936972"
                           z3="8.1704"
                           zFract="0.987416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53116"
                           xFract="0.51261911"
                           y3="1.34094"
                           yFract="0.1517032"
                           z3="1.23724"
                           zFract="0.14952396"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02295"
                           xFract="0.34199232"
                           y3="8.67272"
                           yFract="0.981162"
                           z3="2.68676"
                           zFract="0.32470256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29007"
                           xFract="0.48534412"
                           y3="1.47257"
                           yFract="0.16659476"
                           z3="4.23674"
                           zFract="0.51202204"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14927"
                           xFract="0.35628316"
                           y3="8.65741"
                           yFract="0.97942995"
                           z3="5.60744"
                           zFract="0.67767502"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62036"
                           xFract="0.52271048"
                           y3="1.54234"
                           yFract="0.17448798"
                           z3="6.88094"
                           zFract="0.8315811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11023"
                           xFract="0.35186648"
                           y3="2.90863"
                           yFract="0.32905908"
                           z3="0.15182"
                           zFract="0.01834788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29789"
                           xFract="0.48622881"
                           y3="4.72494"
                           yFract="0.53454182"
                           z3="1.45545"
                           zFract="0.17589526"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85324"
                           xFract="0.32279269"
                           y3="2.93327"
                           yFract="0.33184665"
                           z3="2.65082"
                           zFract="0.32035911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36312"
                           xFract="0.49360841"
                           y3="4.60078"
                           yFract="0.52049536"
                           z3="3.8822"
                           zFract="0.46917487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90445"
                           xFract="0.32858618"
                           y3="3.07726"
                           yFract="0.34813652"
                           z3="5.52389"
                           zFract="0.66757776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30678"
                           xFract="0.48723455"
                           y3="4.34926"
                           yFract="0.4920404"
                           z3="7.26277"
                           zFract="0.87772634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72633"
                           xFract="0.30843511"
                           y3="6.06181"
                           yFract="0.68578458"
                           z3="0.00796"
                           zFract="0.00096199"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54838"
                           xFract="0.51456724"
                           y3="7.32901"
                           yFract="0.82914542"
                           z3="1.30457"
                           zFract="0.15766098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82289"
                           xFract="0.31935914"
                           y3="5.96805"
                           yFract="0.67517732"
                           z3="2.73799"
                           zFract="0.33089385"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44063"
                           xFract="0.50237727"
                           y3="7.28616"
                           yFract="0.82429772"
                           z3="4.10331"
                           zFract="0.49589664"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89961"
                           xFract="0.32803862"
                           y3="5.89516"
                           yFract="0.66693113"
                           z3="5.6475"
                           zFract="0.68251638"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54544"
                           xFract="0.51423463"
                           y3="7.13143"
                           yFract="0.80679281"
                           z3="6.93831"
                           zFract="0.83851443"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9309"
                           xFract="0.67097447"
                           y3="0.02442"
                           yFract="0.00276268"
                           z3="8.12457"
                           zFract="0.98187731"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2043"
                           xFract="0.81503673"
                           y3="1.45751"
                           yFract="0.16489099"
                           z3="1.45281"
                           zFract="0.17557621"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88955"
                           xFract="0.66629646"
                           y3="8.72864"
                           yFract="0.98748834"
                           z3="2.85785"
                           zFract="0.34537927"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.93995"
                           xFract="0.78513029"
                           y3="1.79445"
                           yFract="0.20300968"
                           z3="4.02952"
                           zFract="0.48697891"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02453"
                           xFract="0.68156702"
                           y3="0.13298"
                           yFract="0.01504429"
                           z3="5.59731"
                           zFract="0.67645078"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12003"
                           xFract="0.8055031"
                           y3="1.7629"
                           yFract="0.19944037"
                           z3="6.80531"
                           zFract="0.822441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.93675"
                           xFract="0.67163629"
                           y3="3.19522"
                           yFract="0.36148157"
                           z3="0.0971"
                           zFract="0.01173481"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37049"
                           xFract="0.83383814"
                           y3="4.32128"
                           yFract="0.48887497"
                           z3="1.67595"
                           zFract="0.20254331"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46601"
                           xFract="0.61838054"
                           y3="3.00159"
                           yFract="0.33957582"
                           z3="2.54496"
                           zFract="0.30756563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33505"
                           xFract="0.82982874"
                           y3="4.14858"
                           yFract="0.46933708"
                           z3="4.1602"
                           zFract="0.50277196"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62817"
                           xFract="0.63672602"
                           y3="3.12136"
                           yFract="0.35312564"
                           z3="5.45365"
                           zFract="0.65908906"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51949"
                           xFract="0.8506948"
                           y3="4.21923"
                           yFract="0.47732985"
                           z3="6.76968"
                           zFract="0.81813501"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01447"
                           xFract="0.68042891"
                           y3="5.74699"
                           yFract="0.65016837"
                           z3="0.02237"
                           zFract="0.00270348"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35073"
                           xFract="0.83160265"
                           y3="7.56695"
                           yFract="0.85606405"
                           z3="1.38597"
                           zFract="0.1674984"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15287"
                           xFract="0.69608637"
                           y3="6.19356"
                           yFract="0.70068971"
                           z3="2.84253"
                           zFract="0.34352781"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82013"
                           xFract="0.8847068"
                           y3="7.35552"
                           yFract="0.83214455"
                           z3="4.56914"
                           zFract="0.55219352"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07026"
                           xFract="0.68674054"
                           y3="5.63191"
                           yFract="0.63714914"
                           z3="5.52815"
                           zFract="0.66809259"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30187"
                           xFract="0.82607502"
                           y3="7.31051"
                           yFract="0.82705248"
                           z3="6.91024"
                           zFract="0.83512209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14s16;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s6s10s12s22s24s28;s29;s8s14s26;s21s26s31;s8s10s15s16s26s28s32;s21s23s33;s10s16s17s18s28s30s34;s19s23s35;s24;s3s7s20;s32s34;s3s5s22s38;s5s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s13s26s32s43s44;s13s39s49;s28s32s34s39s44s50;s51;s28s36s46s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.824">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70511"
                           xFract="0.98482634"
                           y3="0.18479"
                           yFract="0.02090566"
                           z3="8.00385"
                           zFract="0.96728796"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42683"
                           xFract="0.16142011"
                           y3="1.39386"
                           yFract="0.15769014"
                           z3="1.16747"
                           zFract="0.14109206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51022"
                           xFract="0.96277805"
                           y3="0.03067"
                           yFract="0.00346976"
                           z3="2.82626"
                           zFract="0.34156153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56946"
                           xFract="0.17755612"
                           y3="1.20191"
                           yFract="0.13597446"
                           z3="4.07401"
                           zFract="0.49235565"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64978"
                           xFract="0.97856675"
                           y3="0.51644"
                           yFract="0.05842588"
                           z3="5.59423"
                           zFract="0.67607855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75865"
                           xFract="0.19895956"
                           y3="1.49478"
                           yFract="0.16910742"
                           z3="6.80298"
                           zFract="0.82215941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81561"
                           xFract="0.99732743"
                           y3="2.77319"
                           yFract="0.31373648"
                           z3="0.06714"
                           zFract="0.00811406"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47832"
                           xFract="0.16724527"
                           y3="4.47765"
                           yFract="0.50656542"
                           z3="1.2742"
                           zFract="0.15399068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10511"
                           xFract="0.0118913"
                           y3="2.44193"
                           yFract="0.27626038"
                           z3="2.62577"
                           zFract="0.31733175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67384"
                           xFract="0.18936484"
                           y3="4.43752"
                           yFract="0.50202543"
                           z3="3.99055"
                           zFract="0.48226928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12732"
                           xFract="0.01440396"
                           y3="3.0223"
                           yFract="0.34191879"
                           z3="5.21236"
                           zFract="0.62992848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42237"
                           xFract="0.16091554"
                           y3="4.00839"
                           yFract="0.4534771"
                           z3="7.23342"
                           zFract="0.87417931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.66714"
                           xFract="0.98053072"
                           y3="5.71227"
                           yFract="0.64624042"
                           z3="0.16182"
                           zFract="0.01955641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17227"
                           xFract="0.13262123"
                           y3="7.76156"
                           yFract="0.87808066"
                           z3="1.15654"
                           zFract="0.13977114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17605"
                           xFract="0.01991689"
                           y3="6.01412"
                           yFract="0.68038931"
                           z3="2.59268"
                           zFract="0.31333273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32926"
                           xFract="0.15038182"
                           y3="7.42389"
                           yFract="0.83987939"
                           z3="4.37276"
                           zFract="0.52846044"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34517"
                           xFract="0.03904977"
                           y3="5.53353"
                           yFract="0.62601921"
                           z3="5.7270"
                           zFract="0.69212418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47319"
                           xFract="0.1666649"
                           y3="7.43575"
                           yFract="0.84122113"
                           z3="6.82903"
                           zFract="0.82530763"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13867"
                           xFract="0.35508396"
                           y3="8.75525"
                           yFract="0.99049878"
                           z3="8.15991"
                           zFract="0.98614825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53789"
                           xFract="0.51338049"
                           y3="1.33813"
                           yFract="0.1513853"
                           z3="1.24686"
                           zFract="0.15068656"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00308"
                           xFract="0.33974439"
                           y3="8.67153"
                           yFract="0.98102737"
                           z3="2.66675"
                           zFract="0.3222843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.27688"
                           xFract="0.48385191"
                           y3="1.4703"
                           yFract="0.16633795"
                           z3="4.22725"
                           zFract="0.51087514"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15116"
                           xFract="0.35649697"
                           y3="8.64582"
                           yFract="0.97811875"
                           z3="5.60906"
                           zFract="0.6778708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61259"
                           xFract="0.52183145"
                           y3="1.52453"
                           yFract="0.1724731"
                           z3="6.88903"
                           zFract="0.8325588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10041"
                           xFract="0.35075553"
                           y3="2.90444"
                           yFract="0.32858505"
                           z3="0.15042"
                           zFract="0.01817868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29007"
                           xFract="0.48534412"
                           y3="4.7176"
                           yFract="0.53371144"
                           z3="1.4545"
                           zFract="0.17578045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85654"
                           xFract="0.32316603"
                           y3="2.93837"
                           yFract="0.33242362"
                           z3="2.65384"
                           zFract="0.32072409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36393"
                           xFract="0.49370005"
                           y3="4.60419"
                           yFract="0.52088114"
                           z3="3.88709"
                           zFract="0.46976584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.90749"
                           xFract="0.3289301"
                           y3="3.08141"
                           yFract="0.34860602"
                           z3="5.5312"
                           zFract="0.6684612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31127"
                           xFract="0.48774252"
                           y3="4.36222"
                           yFract="0.49350659"
                           z3="7.25734"
                           zFract="0.87707011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71032"
                           xFract="0.30662387"
                           y3="6.05956"
                           yFract="0.68553003"
                           z3="8.26583"
                           zFract="0.99894898"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54468"
                           xFract="0.51414865"
                           y3="7.33104"
                           yFract="0.82937508"
                           z3="1.28358"
                           zFract="0.15512428"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84157"
                           xFract="0.32147244"
                           y3="5.97631"
                           yFract="0.67611179"
                           z3="2.73715"
                           zFract="0.33079233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.45452"
                           xFract="0.50394867"
                           y3="7.2777"
                           yFract="0.82334062"
                           z3="4.1017"
                           zFract="0.49570207"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9044"
                           xFract="0.32858053"
                           y3="5.87967"
                           yFract="0.66517872"
                           z3="5.6354"
                           zFract="0.68105406"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52733"
                           xFract="0.51218581"
                           y3="7.13863"
                           yFract="0.80760736"
                           z3="6.94429"
                           zFract="0.83923713"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94826"
                           xFract="0.67293844"
                           y3="0.01576"
                           yFract="0.00178296"
                           z3="8.13688"
                           zFract="0.98336501"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19815"
                           xFract="0.81434097"
                           y3="1.45594"
                           yFract="0.16471338"
                           z3="1.45231"
                           zFract="0.17551578"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89948"
                           xFract="0.66741986"
                           y3="8.72873"
                           yFract="0.98749852"
                           z3="2.85705"
                           zFract="0.34528259"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.9478"
                           xFract="0.78601838"
                           y3="1.79909"
                           yFract="0.20353462"
                           z3="4.01746"
                           zFract="0.48552143"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01923"
                           xFract="0.68096742"
                           y3="0.1251"
                           yFract="0.01415281"
                           z3="5.59269"
                           zFract="0.67589244"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13269"
                           xFract="0.80693535"
                           y3="1.76044"
                           yFract="0.19916207"
                           z3="6.80648"
                           zFract="0.8225824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9317"
                           xFract="0.67106497"
                           y3="3.18273"
                           yFract="0.36006855"
                           z3="0.11156"
                           zFract="0.01348234"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38158"
                           xFract="0.83509277"
                           y3="4.31428"
                           yFract="0.48808304"
                           z3="1.68785"
                           zFract="0.20398146"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45636"
                           xFract="0.61728882"
                           y3="2.99186"
                           yFract="0.33847505"
                           z3="2.56524"
                           zFract="0.31001652"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34704"
                           xFract="0.83118519"
                           y3="4.1512"
                           yFract="0.46963348"
                           z3="4.17095"
                           zFract="0.50407113"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63493"
                           xFract="0.6374908"
                           y3="3.1161"
                           yFract="0.35253057"
                           z3="5.45637"
                           zFract="0.65941778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53045"
                           xFract="0.85193473"
                           y3="4.2338"
                           yFract="0.47897818"
                           z3="6.77322"
                           zFract="0.81856283"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01833"
                           xFract="0.6808656"
                           y3="5.74844"
                           yFract="0.65033241"
                           z3="0.00603"
                           zFract="0.00072874"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37126"
                           xFract="0.83392525"
                           y3="7.55938"
                           yFract="0.85520764"
                           z3="1.38579"
                           zFract="0.16747665"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16171"
                           xFract="0.69708646"
                           y3="6.19014"
                           yFract="0.7003028"
                           z3="2.84082"
                           zFract="0.34332115"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.8108"
                           xFract="0.88365128"
                           y3="7.36488"
                           yFract="0.83320347"
                           z3="4.55623"
                           zFract="0.55063331"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05178"
                           xFract="0.68464986"
                           y3="5.64421"
                           yFract="0.63854066"
                           z3="5.52488"
                           zFract="0.66769741"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29887"
                           xFract="0.82573563"
                           y3="7.31634"
                           yFract="0.82771204"
                           z3="6.9199"
                           zFract="0.83628953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14;;s16s18s19;s22;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s6s10s12s22s24s28;s29;s12s18s30;s21s26;s8s10s15s16s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s24;s3s7s20;s32s34;s3s5s38;s5s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s13s26s32s43s44;s13s39s49;s28s32s34s39s44s50;s51;s28s36s46s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.825">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70621"
                           xFract="0.98495079"
                           y3="0.18469"
                           yFract="0.02089435"
                           z3="8.00384"
                           zFract="0.96728675"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42658"
                           xFract="0.16139182"
                           y3="1.38407"
                           yFract="0.15658258"
                           z3="1.16827"
                           zFract="0.14118874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52746"
                           xFract="0.96472845"
                           y3="0.03401"
                           yFract="0.00384762"
                           z3="2.8392"
                           zFract="0.34312537"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57058"
                           xFract="0.17768283"
                           y3="1.22452"
                           yFract="0.13853237"
                           z3="4.06955"
                           zFract="0.49181665"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62998"
                           xFract="0.97632674"
                           y3="0.50713"
                           yFract="0.05737262"
                           z3="5.59867"
                           zFract="0.67661514"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77244"
                           xFract="0.20051965"
                           y3="1.48859"
                           yFract="0.16840714"
                           z3="6.79672"
                           zFract="0.82140287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81259"
                           xFract="0.99698577"
                           y3="2.76491"
                           yFract="0.31279975"
                           z3="0.07615"
                           zFract="0.00920294"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47425"
                           xFract="0.16678482"
                           y3="4.47417"
                           yFract="0.50617172"
                           z3="1.27486"
                           zFract="0.15407044"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10982"
                           xFract="0.01242415"
                           y3="2.45318"
                           yFract="0.27753311"
                           z3="2.62572"
                           zFract="0.3173257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68161"
                           xFract="0.19024387"
                           y3="4.46636"
                           yFract="0.50528816"
                           z3="3.97226"
                           zFract="0.48005888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13093"
                           xFract="0.01481237"
                           y3="3.00404"
                           yFract="0.339853"
                           z3="5.20394"
                           zFract="0.6289109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41153"
                           xFract="0.15968919"
                           y3="4.0019"
                           yFract="0.45274288"
                           z3="7.25218"
                           zFract="0.87644651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65253"
                           xFract="0.97887786"
                           y3="5.72436"
                           yFract="0.64760819"
                           z3="0.15745"
                           zFract="0.01902828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16767"
                           xFract="0.13210082"
                           y3="7.76585"
                           yFract="0.878566"
                           z3="1.15575"
                           zFract="0.13967566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1884"
                           xFract="0.02131407"
                           y3="6.0112"
                           yFract="0.68005897"
                           z3="2.60695"
                           zFract="0.3150573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31589"
                           xFract="0.14886924"
                           y3="7.42354"
                           yFract="0.83983979"
                           z3="4.3720"
                           zFract="0.52836859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34474"
                           xFract="0.03900112"
                           y3="5.54462"
                           yFract="0.62727385"
                           z3="5.72988"
                           zFract="0.69247224"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47409"
                           xFract="0.16676672"
                           y3="7.44474"
                           yFract="0.84223819"
                           z3="6.83739"
                           zFract="0.82631796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12175"
                           xFract="0.35316976"
                           y3="8.76526"
                           yFract="0.99163123"
                           z3="8.14967"
                           zFract="0.98491072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54413"
                           xFract="0.51408643"
                           y3="1.33477"
                           yFract="0.15100517"
                           z3="1.25703"
                           zFract="0.15191564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98316"
                           xFract="0.3374908"
                           y3="8.67055"
                           yFract="0.9809165"
                           z3="2.6467"
                           zFract="0.3198612"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26383"
                           xFract="0.48237554"
                           y3="1.46769"
                           yFract="0.16604268"
                           z3="4.21717"
                           zFract="0.50965695"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1530"
                           xFract="0.35670514"
                           y3="8.6348"
                           yFract="0.97687203"
                           z3="5.61026"
                           zFract="0.67801582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60317"
                           xFract="0.52076574"
                           y3="1.50741"
                           yFract="0.17053628"
                           z3="6.89733"
                           zFract="0.83356188"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09023"
                           xFract="0.34960384"
                           y3="2.89891"
                           yFract="0.32795943"
                           z3="0.14981"
                           zFract="0.01810496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28271"
                           xFract="0.48451147"
                           y3="4.71029"
                           yFract="0.53288444"
                           z3="1.45261"
                           zFract="0.17555204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8604"
                           xFract="0.32360272"
                           y3="2.94237"
                           yFract="0.33287615"
                           z3="2.65673"
                           zFract="0.32107335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36486"
                           xFract="0.49380526"
                           y3="4.60774"
                           yFract="0.52128276"
                           z3="3.89356"
                           zFract="0.47054776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91151"
                           xFract="0.3293849"
                           y3="3.08576"
                           yFract="0.34909814"
                           z3="5.53797"
                           zFract="0.66927937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31568"
                           xFract="0.48824143"
                           y3="4.3770"
                           yFract="0.49517868"
                           z3="7.24937"
                           zFract="0.87610691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69481"
                           xFract="0.30486919"
                           y3="6.05727"
                           yFract="0.68527096"
                           z3="8.24956"
                           zFract="0.99698271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54106"
                           xFract="0.51373912"
                           y3="7.3327"
                           yFract="0.82956288"
                           z3="1.26292"
                           zFract="0.15262746"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85921"
                           xFract="0.32346809"
                           y3="5.9869"
                           yFract="0.67730986"
                           z3="2.73574"
                           zFract="0.33062193"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46831"
                           xFract="0.50550876"
                           y3="7.26894"
                           yFract="0.82234958"
                           z3="4.10104"
                           zFract="0.49562231"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90945"
                           xFract="0.32915184"
                           y3="5.86355"
                           yFract="0.66335503"
                           z3="5.62307"
                           zFract="0.67956395"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51002"
                           xFract="0.5102275"
                           y3="7.14582"
                           yFract="0.80842078"
                           z3="6.94981"
                           zFract="0.83990423"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96572"
                           xFract="0.67491372"
                           y3="0.00666"
                           yFract="0.00075346"
                           z3="8.14944"
                           zFract="0.98488292"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19109"
                           xFract="0.81354226"
                           y3="1.45455"
                           yFract="0.16455612"
                           z3="1.45078"
                           zFract="0.17533087"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90899"
                           xFract="0.66849575"
                           y3="8.72928"
                           yFract="0.98756074"
                           z3="2.8568"
                           zFract="0.34525238"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.95668"
                           xFract="0.78702299"
                           y3="1.80247"
                           yFract="0.203917"
                           z3="4.0055"
                           zFract="0.48407603"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01331"
                           xFract="0.68029768"
                           y3="0.11558"
                           yFract="0.01307579"
                           z3="5.5867"
                           zFract="0.67516853"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1458"
                           xFract="0.80841851"
                           y3="1.75886"
                           yFract="0.19898332"
                           z3="6.80844"
                           zFract="0.82281927"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92685"
                           xFract="0.67051628"
                           y3="3.16953"
                           yFract="0.35857521"
                           z3="0.12627"
                           zFract="0.01526009"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3930"
                           xFract="0.83638474"
                           y3="4.30709"
                           yFract="0.48726963"
                           z3="1.69962"
                           zFract="0.20540389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.44777"
                           xFract="0.61631701"
                           y3="2.98219"
                           yFract="0.33738106"
                           z3="2.58624"
                           zFract="0.31255443"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35881"
                           xFract="0.83251676"
                           y3="4.15586"
                           yFract="0.47016068"
                           z3="4.17991"
                           zFract="0.50515397"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64079"
                           xFract="0.63815375"
                           y3="3.11177"
                           yFract="0.35204071"
                           z3="5.45948"
                           zFract="0.65979363"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54085"
                           xFract="0.8531113"
                           y3="4.24825"
                           yFract="0.48061294"
                           z3="6.77752"
                           zFract="0.8190825"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02299"
                           xFract="0.68139279"
                           y3="5.7499"
                           yFract="0.65049758"
                           z3="8.26474"
                           zFract="0.99881725"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39186"
                           xFract="0.83625577"
                           y3="7.55076"
                           yFract="0.85423244"
                           z3="1.3836"
                           zFract="0.16721198"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17065"
                           xFract="0.69809786"
                           y3="6.18534"
                           yFract="0.69975977"
                           z3="2.83963"
                           zFract="0.34317733"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.79994"
                           xFract="0.88242267"
                           y3="7.37306"
                           yFract="0.83412889"
                           z3="4.54274"
                           zFract="0.549003"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03241"
                           xFract="0.6824585"
                           y3="5.65746"
                           yFract="0.64003966"
                           z3="5.52151"
                           zFract="0.66729013"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29682"
                           xFract="0.8255037"
                           y3="7.32152"
                           yFract="0.82829806"
                           z3="6.92946"
                           zFract="0.83744488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14;;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s24s28;s29;s12s18s30;s21s26;s8s10s15s16s21s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s24;s3s7s20;s32s34;s3s5s38;s5s22s24s37s40;s1s5s24s37s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s50;s51;s28s34s36s46s47s48s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.826">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70654"
                           xFract="0.98498812"
                           y3="0.18516"
                           yFract="0.02094752"
                           z3="8.00369"
                           zFract="0.96726862"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42859"
                           xFract="0.16161922"
                           y3="1.37281"
                           yFract="0.15530872"
                           z3="1.16925"
                           zFract="0.14130718"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54604"
                           xFract="0.96683044"
                           y3="0.03788"
                           yFract="0.00428544"
                           z3="2.85315"
                           zFract="0.34481126"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57248"
                           xFract="0.17789778"
                           y3="1.24705"
                           yFract="0.14108124"
                           z3="4.0657"
                           zFract="0.49135137"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61113"
                           xFract="0.9741942"
                           y3="0.49698"
                           yFract="0.05622433"
                           z3="5.60219"
                           zFract="0.67704054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7852"
                           xFract="0.20196321"
                           y3="1.48199"
                           yFract="0.16766047"
                           z3="6.79085"
                           zFract="0.82069347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80745"
                           xFract="0.99640427"
                           y3="2.75649"
                           yFract="0.31184718"
                           z3="0.08555"
                           zFract="0.01033896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4703"
                           xFract="0.16633795"
                           y3="4.46961"
                           yFract="0.50565584"
                           z3="1.27713"
                           zFract="0.15434478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11425"
                           xFract="0.01292533"
                           y3="2.46709"
                           yFract="0.27910678"
                           z3="2.62722"
                           zFract="0.31750698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68789"
                           xFract="0.19095434"
                           y3="4.49474"
                           yFract="0.50849884"
                           z3="3.95444"
                           zFract="0.47790528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13604"
                           xFract="0.01539047"
                           y3="2.98443"
                           yFract="0.33763448"
                           z3="5.19673"
                           zFract="0.62803955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40159"
                           xFract="0.15856465"
                           y3="3.99734"
                           yFract="0.45222699"
                           z3="7.26841"
                           zFract="0.87840795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.63816"
                           xFract="0.97725216"
                           y3="5.73724"
                           yFract="0.64906533"
                           z3="0.15204"
                           zFract="0.01837446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16395"
                           xFract="0.13167997"
                           y3="7.76874"
                           yFract="0.87889295"
                           z3="1.15557"
                           zFract="0.13965391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19996"
                           xFract="0.02262187"
                           y3="6.00854"
                           yFract="0.67975804"
                           z3="2.62223"
                           zFract="0.31690393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3036"
                           xFract="0.14747885"
                           y3="7.42356"
                           yFract="0.83984205"
                           z3="4.3704"
                           zFract="0.52817523"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34386"
                           xFract="0.03890156"
                           y3="5.5565"
                           yFract="0.62861785"
                           z3="5.73212"
                           zFract="0.69274295"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47334"
                           xFract="0.16668187"
                           y3="7.45441"
                           yFract="0.84333217"
                           z3="6.84588"
                           zFract="0.827344"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10453"
                           xFract="0.35122163"
                           y3="8.77524"
                           yFract="0.99276029"
                           z3="8.13992"
                           zFract="0.9837324"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54973"
                           xFract="0.51471997"
                           y3="1.33079"
                           yFract="0.15055491"
                           z3="1.2676"
                           zFract="0.15319305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96338"
                           xFract="0.33525305"
                           y3="8.66974"
                           yFract="0.98082486"
                           z3="2.62683"
                           zFract="0.31745985"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.25102"
                           xFract="0.48092632"
                           y3="1.4647"
                           yFract="0.16570441"
                           z3="4.20665"
                           zFract="0.50838557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15478"
                           xFract="0.35690651"
                           y3="8.62441"
                           yFract="0.97569659"
                           z3="5.61086"
                           zFract="0.67808833"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59236"
                           xFract="0.51954279"
                           y3="1.49111"
                           yFract="0.16869223"
                           z3="6.90575"
                           zFract="0.83457946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08001"
                           xFract="0.34844763"
                           y3="2.89216"
                           yFract="0.32719579"
                           z3="0.14991"
                           zFract="0.01811705"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27593"
                           xFract="0.48374443"
                           y3="4.70301"
                           yFract="0.53206084"
                           z3="1.44975"
                           zFract="0.1752064"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86475"
                           xFract="0.32409484"
                           y3="2.94526"
                           yFract="0.3332031"
                           z3="2.65946"
                           zFract="0.32140328"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36594"
                           xFract="0.49392744"
                           y3="4.61138"
                           yFract="0.52169456"
                           z3="3.90151"
                           zFract="0.47150854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9164"
                           xFract="0.32993811"
                           y3="3.09042"
                           yFract="0.34962534"
                           z3="5.54413"
                           zFract="0.67002382"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31993"
                           xFract="0.48872224"
                           y3="4.39325"
                           yFract="0.49701708"
                           z3="7.23914"
                           zFract="0.87487059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67989"
                           xFract="0.30318127"
                           y3="6.05483"
                           yFract="0.68499491"
                           z3="8.23389"
                           zFract="0.99508894"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53755"
                           xFract="0.51334202"
                           y3="7.33398"
                           yFract="0.82970769"
                           z3="1.24278"
                           zFract="0.15019349"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.87574"
                           xFract="0.32533816"
                           y3="5.99987"
                           yFract="0.67877718"
                           z3="2.73366"
                           zFract="0.33037056"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48188"
                           xFract="0.50704396"
                           y3="7.26007"
                           yFract="0.8213461"
                           z3="4.10128"
                           zFract="0.49565131"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.91465"
                           xFract="0.32974013"
                           y3="5.84703"
                           yFract="0.66148609"
                           z3="5.61064"
                           zFract="0.67806175"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49365"
                           xFract="0.50837553"
                           y3="7.15292"
                           yFract="0.80922401"
                           z3="6.95485"
                           zFract="0.84051333"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98305"
                           xFract="0.6768743"
                           y3="8.83655"
                           yFract="0.99969641"
                           z3="8.16213"
                           zFract="0.98641654"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18336"
                           xFract="0.81266775"
                           y3="1.45334"
                           yFract="0.16441923"
                           z3="1.44839"
                           zFract="0.17504204"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91803"
                           xFract="0.66951846"
                           y3="8.73017"
                           yFract="0.98766143"
                           z3="2.85705"
                           zFract="0.34528259"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.9665"
                           xFract="0.78813395"
                           y3="1.80455"
                           yFract="0.20415232"
                           z3="3.9938"
                           zFract="0.48266205"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00682"
                           xFract="0.67956345"
                           y3="0.10464"
                           yFract="0.01183813"
                           z3="5.57945"
                           zFract="0.67429235"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15903"
                           xFract="0.80991525"
                           y3="1.75822"
                           yFract="0.19891091"
                           z3="6.81119"
                           zFract="0.82315162"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92217"
                           xFract="0.66998683"
                           y3="3.15584"
                           yFract="0.35702643"
                           z3="0.14102"
                           zFract="0.01704267"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40463"
                           xFract="0.83770046"
                           y3="4.29973"
                           yFract="0.48643697"
                           z3="1.71113"
                           zFract="0.20679491"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.44032"
                           xFract="0.61547418"
                           y3="2.97278"
                           yFract="0.33631649"
                           z3="2.60775"
                           zFract="0.31515398"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37024"
                           xFract="0.83380985"
                           y3="4.16257"
                           yFract="0.47091979"
                           z3="4.18715"
                           zFract="0.50602894"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64573"
                           xFract="0.63871262"
                           y3="3.1083"
                           yFract="0.35164814"
                           z3="5.46298"
                           zFract="0.66021662"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5505"
                           xFract="0.85420303"
                           y3="4.26236"
                           yFract="0.48220923"
                           z3="6.78249"
                           zFract="0.81968314"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02834"
                           xFract="0.68199805"
                           y3="5.75126"
                           yFract="0.65065144"
                           z3="8.24967"
                           zFract="0.996996"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41241"
                           xFract="0.83858063"
                           y3="7.54123"
                           yFract="0.85315429"
                           z3="1.37966"
                           zFract="0.16673582"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17961"
                           xFract="0.69911152"
                           y3="6.17922"
                           yFract="0.6990674"
                           z3="2.83888"
                           zFract="0.34308669"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.78752"
                           xFract="0.88101757"
                           y3="7.37994"
                           yFract="0.83490723"
                           z3="4.52883"
                           zFract="0.54732194"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01239"
                           xFract="0.68019359"
                           y3="5.67146"
                           yFract="0.64162351"
                           z3="5.51813"
                           zFract="0.66688165"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2958"
                           xFract="0.82538831"
                           y3="7.32599"
                           yFract="0.82880376"
                           z3="6.93863"
                           zFract="0.8385531"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a36" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s8;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14;;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s24s28;s29;s12s18s30;s21s26;s8s10s15s16s21s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s50;s51;s28s34s36s46s47s48s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.827">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70612"
                           xFract="0.98494061"
                           y3="0.18624"
                           yFract="0.0210697"
                           z3="8.0034"
                           zFract="0.96723357"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4327"
                           xFract="0.16208419"
                           y3="1.36031"
                           yFract="0.15389457"
                           z3="1.17049"
                           zFract="0.14145703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56571"
                           xFract="0.96905574"
                           y3="0.04231"
                           yFract="0.00478661"
                           z3="2.86783"
                           zFract="0.34658538"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57517"
                           xFract="0.1782021"
                           y3="1.26926"
                           yFract="0.1435939"
                           z3="4.06256"
                           zFract="0.49097189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59354"
                           xFract="0.97220421"
                           y3="0.48604"
                           yFract="0.05498667"
                           z3="5.60468"
                           zFract="0.67734146"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79672"
                           xFract="0.20326649"
                           y3="1.47508"
                           yFract="0.16687872"
                           z3="6.78531"
                           zFract="0.82002394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80025"
                           xFract="0.99558972"
                           y3="2.74794"
                           yFract="0.3108799"
                           z3="0.09532"
                           zFract="0.01151969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46644"
                           xFract="0.16590126"
                           y3="4.46414"
                           yFract="0.505037"
                           z3="1.28101"
                           zFract="0.15481369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11836"
                           xFract="0.0133903"
                           y3="2.48345"
                           yFract="0.28095762"
                           z3="2.63007"
                           zFract="0.31785141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69258"
                           xFract="0.19148493"
                           y3="4.52226"
                           yFract="0.51161223"
                           z3="3.93737"
                           zFract="0.47584232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14261"
                           xFract="0.01613375"
                           y3="2.9638"
                           yFract="0.33530057"
                           z3="5.19081"
                           zFract="0.6273241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39255"
                           xFract="0.15754194"
                           y3="3.99477"
                           yFract="0.45193625"
                           z3="7.28183"
                           zFract="0.88002979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.62428"
                           xFract="0.97568188"
                           y3="5.75075"
                           yFract="0.65059374"
                           z3="0.1458"
                           zFract="0.01762034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16111"
                           xFract="0.13135867"
                           y3="7.77011"
                           yFract="0.87904794"
                           z3="1.1560"
                           zFract="0.13970588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21059"
                           xFract="0.02382446"
                           y3="6.00617"
                           yFract="0.67948991"
                           z3="2.63827"
                           zFract="0.31884241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29254"
                           xFract="0.14622761"
                           y3="7.42401"
                           yFract="0.83989296"
                           z3="4.3681"
                           zFract="0.52789726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.34262"
                           xFract="0.03876128"
                           y3="5.56902"
                           yFract="0.63003427"
                           z3="5.73373"
                           zFract="0.69293752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47092"
                           xFract="0.16640809"
                           y3="7.46464"
                           yFract="0.84448951"
                           z3="6.85425"
                           zFract="0.82835554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08721"
                           xFract="0.34926218"
                           y3="8.78511"
                           yFract="0.9938769"
                           z3="8.1309"
                           zFract="0.98264231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55461"
                           xFract="0.51527205"
                           y3="1.32617"
                           yFract="0.15003224"
                           z3="1.2784"
                           zFract="0.15449826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94394"
                           xFract="0.33305377"
                           y3="8.66906"
                           yFract="0.98074793"
                           z3="2.60736"
                           zFract="0.31510685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23852"
                           xFract="0.47951217"
                           y3="1.4613"
                           yFract="0.16531976"
                           z3="4.19586"
                           zFract="0.50708157"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15646"
                           xFract="0.35709657"
                           y3="8.61473"
                           yFract="0.97460147"
                           z3="5.61069"
                           zFract="0.67806779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58044"
                           xFract="0.51819425"
                           y3="1.47573"
                           yFract="0.16695226"
                           z3="6.91418"
                           zFract="0.83559825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07004"
                           xFract="0.34731971"
                           y3="2.88439"
                           yFract="0.32631676"
                           z3="0.15062"
                           zFract="0.01820285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26982"
                           xFract="0.4830532"
                           y3="4.69578"
                           yFract="0.5312429"
                           z3="1.44591"
                           zFract="0.17474232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86951"
                           xFract="0.32463335"
                           y3="2.94708"
                           yFract="0.333409"
                           z3="2.66199"
                           zFract="0.32170904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36716"
                           xFract="0.49406546"
                           y3="4.61505"
                           yFract="0.52210975"
                           z3="3.91082"
                           zFract="0.47263368"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92204"
                           xFract="0.33057617"
                           y3="3.09544"
                           yFract="0.35019326"
                           z3="5.5496"
                           zFract="0.67068489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32399"
                           xFract="0.48918156"
                           y3="4.41058"
                           yFract="0.49897765"
                           z3="7.22696"
                           zFract="0.8733986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66567"
                           xFract="0.30157253"
                           y3="6.05217"
                           yFract="0.68469398"
                           z3="8.21899"
                           zFract="0.99328823"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53417"
                           xFract="0.51295964"
                           y3="7.33489"
                           yFract="0.82981064"
                           z3="1.22333"
                           zFract="0.1478429"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89113"
                           xFract="0.32707927"
                           y3="6.01519"
                           yFract="0.68051036"
                           z3="2.73082"
                           zFract="0.33002734"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49508"
                           xFract="0.50853731"
                           y3="7.25128"
                           yFract="0.82035167"
                           z3="4.10235"
                           zFract="0.49578062"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9199"
                           xFract="0.33033407"
                           y3="5.83039"
                           yFract="0.65960357"
                           z3="5.59831"
                           zFract="0.67657163"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47833"
                           xFract="0.50664235"
                           y3="7.15986"
                           yFract="0.81000915"
                           z3="6.95941"
                           zFract="0.84106442"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00003"
                           xFract="0.67879528"
                           y3="8.82715"
                           yFract="0.99863297"
                           z3="8.1748"
                           zFract="0.98794775"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17521"
                           xFract="0.81174572"
                           y3="1.45228"
                           yFract="0.16429931"
                           z3="1.44534"
                           zFract="0.17467344"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92657"
                           xFract="0.67048461"
                           y3="8.73126"
                           yFract="0.98778474"
                           z3="2.85775"
                           zFract="0.34536719"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.97719"
                           xFract="0.78934333"
                           y3="1.80534"
                           yFract="0.20424169"
                           z3="3.98255"
                           zFract="0.48130245"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9998"
                           xFract="0.67876926"
                           y3="0.09257"
                           yFract="0.01047263"
                           z3="5.57109"
                           zFract="0.67328202"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17205"
                           xFract="0.81138823"
                           y3="1.75857"
                           yFract="0.19895051"
                           z3="6.8147"
                           zFract="0.82357581"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91762"
                           xFract="0.66947208"
                           y3="3.14189"
                           yFract="0.35544824"
                           z3="0.1556"
                           zFract="0.0188047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41633"
                           xFract="0.83902411"
                           y3="4.29227"
                           yFract="0.48559301"
                           z3="1.72227"
                           zFract="0.20814121"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.43401"
                           xFract="0.61476032"
                           y3="2.96382"
                           yFract="0.33530283"
                           z3="2.62957"
                           zFract="0.31779099"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38124"
                           xFract="0.83505431"
                           y3="4.17129"
                           yFract="0.4719063"
                           z3="4.19279"
                           zFract="0.50671055"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64976"
                           xFract="0.63916854"
                           y3="3.10559"
                           yFract="0.35134155"
                           z3="5.46687"
                           zFract="0.66068673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55928"
                           xFract="0.85519632"
                           y3="4.27591"
                           yFract="0.48374217"
                           z3="6.78801"
                           zFract="0.82035025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.03428"
                           xFract="0.68267005"
                           y3="5.75247"
                           yFract="0.65078833"
                           z3="8.2355"
                           zFract="0.99528352"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4328"
                           xFract="0.84088739"
                           y3="7.53098"
                           yFract="0.85199469"
                           z3="1.37426"
                           zFract="0.16608322"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18853"
                           xFract="0.70012066"
                           y3="6.17188"
                           yFract="0.69823701"
                           z3="2.83845"
                           zFract="0.34303473"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.77355"
                           xFract="0.87943711"
                           y3="7.38539"
                           yFract="0.8355238"
                           z3="4.51466"
                           zFract="0.54560946"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99197"
                           xFract="0.67788344"
                           y3="5.68604"
                           yFract="0.64327297"
                           z3="5.51478"
                           zFract="0.66647679"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29585"
                           xFract="0.82539397"
                           y3="7.32972"
                           yFract="0.82922575"
                           z3="6.94716"
                           zFract="0.83958397"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s8;s4s9s10;s6s11;;;s8s10s14;s15;s10s11s12s16;s16s17;s18;;s14;s4;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s24s28;s29;s12s18s30;s21s26;s8s10s15s16s21s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s50;s51;s28s34s36s46s47s48s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.828">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7050"
                           xFract="0.9848139"
                           y3="0.18794"
                           yFract="0.02126202"
                           z3="8.00299"
                           zFract="0.96718402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4387"
                           xFract="0.16276298"
                           y3="1.34684"
                           yFract="0.15237068"
                           z3="1.17209"
                           zFract="0.1416504"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58624"
                           xFract="0.97137834"
                           y3="0.04732"
                           yFract="0.00535341"
                           z3="2.88294"
                           zFract="0.34841147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57868"
                           xFract="0.1785992"
                           y3="1.29087"
                           yFract="0.14603868"
                           z3="4.06019"
                           zFract="0.49068547"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57745"
                           xFract="0.97038391"
                           y3="0.47435"
                           yFract="0.05366416"
                           z3="5.60606"
                           zFract="0.67750824"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80681"
                           xFract="0.204408"
                           y3="1.46797"
                           yFract="0.16607435"
                           z3="6.78002"
                           zFract="0.81938463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79112"
                           xFract="0.99455682"
                           y3="2.73934"
                           yFract="0.30990696"
                           z3="0.1054"
                           zFract="0.01273789"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46266"
                           xFract="0.16547362"
                           y3="4.45793"
                           yFract="0.50433445"
                           z3="1.28647"
                           zFract="0.15547355"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12218"
                           xFract="0.01382247"
                           y3="2.50202"
                           yFract="0.28305848"
                           z3="2.63406"
                           zFract="0.31833362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69565"
                           xFract="0.19183224"
                           y3="4.54854"
                           yFract="0.51458534"
                           z3="3.92129"
                           zFract="0.47389901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15052"
                           xFract="0.01702863"
                           y3="2.94249"
                           yFract="0.33288972"
                           z3="5.18624"
                           zFract="0.6267718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38436"
                           xFract="0.15661539"
                           y3="3.99414"
                           yFract="0.45186497"
                           z3="7.29226"
                           zFract="0.88129029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.61115"
                           xFract="0.97419646"
                           y3="5.76467"
                           yFract="0.65216854"
                           z3="0.13892"
                           zFract="0.01678888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15912"
                           xFract="0.13113354"
                           y3="7.76986"
                           yFract="0.87901966"
                           z3="1.15701"
                           zFract="0.13982794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22018"
                           xFract="0.0249094"
                           y3="6.00413"
                           yFract="0.67925912"
                           z3="2.65481"
                           zFract="0.32084131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28284"
                           xFract="0.14513023"
                           y3="7.42492"
                           yFract="0.83999591"
                           z3="4.3652"
                           zFract="0.52754679"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3411"
                           xFract="0.03858932"
                           y3="5.58204"
                           yFract="0.63150725"
                           z3="5.7347"
                           zFract="0.69305475"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46683"
                           xFract="0.16594538"
                           y3="7.47533"
                           yFract="0.84569889"
                           z3="6.86227"
                           zFract="0.82932478"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07001"
                           xFract="0.34731631"
                           y3="8.79474"
                           yFract="0.99496636"
                           z3="8.12282"
                           zFract="0.98166582"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55867"
                           xFract="0.51573137"
                           y3="1.32088"
                           yFract="0.14943377"
                           z3="1.2893"
                           zFract="0.15581556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92503"
                           xFract="0.33091444"
                           y3="8.66847"
                           yFract="0.98068119"
                           z3="2.58851"
                           zFract="0.31282877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2264"
                           xFract="0.47814101"
                           y3="1.45745"
                           yFract="0.16488421"
                           z3="4.18497"
                           zFract="0.50576549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1580"
                           xFract="0.3572708"
                           y3="8.60579"
                           yFract="0.97359007"
                           z3="5.60963"
                           zFract="0.67793968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56771"
                           xFract="0.51675408"
                           y3="1.46135"
                           yFract="0.16532542"
                           z3="6.92251"
                           zFract="0.83660495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06058"
                           xFract="0.34624948"
                           y3="2.87578"
                           yFract="0.32534269"
                           z3="0.15183"
                           zFract="0.01834909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26445"
                           xFract="0.48244568"
                           y3="4.68862"
                           yFract="0.53043287"
                           z3="1.44114"
                           zFract="0.17416585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87459"
                           xFract="0.32520806"
                           y3="2.94788"
                           yFract="0.33349951"
                           z3="2.66432"
                           zFract="0.32199062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36853"
                           xFract="0.49422045"
                           y3="4.61869"
                           yFract="0.52252155"
                           z3="3.92128"
                           zFract="0.4738978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92833"
                           xFract="0.33128778"
                           y3="3.10086"
                           yFract="0.35080644"
                           z3="5.55433"
                           zFract="0.67125652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32781"
                           xFract="0.48961372"
                           y3="4.42863"
                           yFract="0.50101969"
                           z3="7.21315"
                           zFract="0.87172962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65221"
                           xFract="0.30004977"
                           y3="6.0492"
                           yFract="0.68435798"
                           z3="8.20503"
                           zFract="0.99160113"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53093"
                           xFract="0.51259309"
                           y3="7.33539"
                           yFract="0.82986721"
                           z3="1.20477"
                           zFract="0.14559987"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.90537"
                           xFract="0.32869026"
                           y3="6.03278"
                           yFract="0.68250035"
                           z3="2.72714"
                           zFract="0.3295826"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.50782"
                           xFract="0.50997861"
                           y3="7.24275"
                           yFract="0.81938666"
                           z3="4.10418"
                           zFract="0.49600178"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92512"
                           xFract="0.33092462"
                           y3="5.8139"
                           yFract="0.65773803"
                           z3="5.58623"
                           zFract="0.67511173"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46419"
                           xFract="0.50504266"
                           y3="7.16656"
                           yFract="0.81076713"
                           z3="6.96349"
                           zFract="0.8415575"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01645"
                           xFract="0.68065291"
                           y3="8.81789"
                           yFract="0.99758537"
                           z3="8.1873"
                           zFract="0.98945841"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16689"
                           xFract="0.81080447"
                           y3="1.45136"
                           yFract="0.16419523"
                           z3="1.44182"
                           zFract="0.17424803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93459"
                           xFract="0.67139193"
                           y3="8.73239"
                           yFract="0.98791258"
                           z3="2.85883"
                           zFract="0.34549771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="6.98866"
                           xFract="0.79064095"
                           y3="1.80488"
                           yFract="0.20418965"
                           z3="3.97196"
                           zFract="0.48002262"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99229"
                           xFract="0.67791964"
                           y3="0.0796"
                           yFract="0.00900531"
                           z3="5.56181"
                           zFract="0.6721605"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18454"
                           xFract="0.81280125"
                           y3="1.7599"
                           yFract="0.19910097"
                           z3="6.81891"
                           zFract="0.8240846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91313"
                           xFract="0.66896411"
                           y3="3.12793"
                           yFract="0.35386892"
                           z3="0.16981"
                           zFract="0.02052202"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42799"
                           xFract="0.84034323"
                           y3="4.28477"
                           yFract="0.48474452"
                           z3="1.73291"
                           zFract="0.20942708"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42888"
                           xFract="0.61417995"
                           y3="2.95548"
                           yFract="0.33435931"
                           z3="2.65146"
                           zFract="0.32043646"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39177"
                           xFract="0.83624559"
                           y3="4.18193"
                           yFract="0.47311003"
                           z3="4.19696"
                           zFract="0.50721451"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65292"
                           xFract="0.63952604"
                           y3="3.10356"
                           yFract="0.35111189"
                           z3="5.47111"
                           zFract="0.66119915"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56706"
                           xFract="0.85607649"
                           y3="4.28873"
                           yFract="0.48519252"
                           z3="6.79395"
                           zFract="0.82106811"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04068"
                           xFract="0.6833941"
                           y3="5.75346"
                           yFract="0.65090033"
                           z3="8.22241"
                           zFract="0.99370155"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45288"
                           xFract="0.84315908"
                           y3="7.52019"
                           yFract="0.850774"
                           z3="1.36773"
                           zFract="0.16529405"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19735"
                           xFract="0.70111848"
                           y3="6.1634"
                           yFract="0.69727765"
                           z3="2.83824"
                           zFract="0.34300935"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.75807"
                           xFract="0.87768583"
                           y3="7.38934"
                           yFract="0.83597068"
                           z3="4.50037"
                           zFract="0.54388247"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97142"
                           xFract="0.67555858"
                           y3="5.70101"
                           yFract="0.64496656"
                           z3="5.51156"
                           zFract="0.66608765"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29701"
                           xFract="0.8255252"
                           y3="7.33267"
                           yFract="0.82955949"
                           z3="6.95479"
                           zFract="0.84050608"/>
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                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s8;s4s9s10;s6s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14;s4;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s28;s29;s12s18s30;s21s26;s8s10s15s21s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s46s50;s51;s28s30s34s36s46s47s48s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.829">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70321"
                           xFract="0.98461139"
                           y3="0.19026"
                           yFract="0.02152449"
                           z3="8.00252"
                           zFract="0.96712722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4463"
                           xFract="0.16362278"
                           y3="1.3327"
                           yFract="0.15077099"
                           z3="1.17412"
                           zFract="0.14189573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60739"
                           xFract="0.97377109"
                           y3="0.0529"
                           yFract="0.00598468"
                           z3="2.89817"
                           zFract="0.35025206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58304"
                           xFract="0.17909245"
                           y3="1.31165"
                           yFract="0.14838956"
                           z3="4.05862"
                           zFract="0.49049573"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56303"
                           xFract="0.96875255"
                           y3="0.46196"
                           yFract="0.05226245"
                           z3="5.60629"
                           zFract="0.67753604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81532"
                           xFract="0.20537075"
                           y3="1.46079"
                           yFract="0.16526207"
                           z3="6.77489"
                           zFract="0.81876466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78028"
                           xFract="0.99333047"
                           y3="2.73075"
                           yFract="0.30893516"
                           z3="0.11574"
                           zFract="0.01398751"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45891"
                           xFract="0.16504938"
                           y3="4.45115"
                           yFract="0.50356742"
                           z3="1.29341"
                           zFract="0.15631226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12574"
                           xFract="0.01422522"
                           y3="2.52252"
                           yFract="0.28537769"
                           z3="2.63896"
                           zFract="0.3189258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69713"
                           xFract="0.19199968"
                           y3="4.57324"
                           yFract="0.5173797"
                           z3="3.90639"
                           zFract="0.4720983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1596"
                           xFract="0.01805586"
                           y3="2.92087"
                           yFract="0.33044381"
                           z3="5.18306"
                           zFract="0.62638749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37696"
                           xFract="0.15577821"
                           y3="3.99536"
                           yFract="0.45200299"
                           z3="7.29963"
                           zFract="0.88218097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.59904"
                           xFract="0.97282643"
                           y3="5.77877"
                           yFract="0.6537637"
                           z3="0.13159"
                           zFract="0.01590302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15792"
                           xFract="0.13099778"
                           y3="7.7679"
                           yFract="0.87879792"
                           z3="1.15855"
                           zFract="0.14001405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22856"
                           xFract="0.02585745"
                           y3="6.00243"
                           yFract="0.6790668"
                           z3="2.67158"
                           zFract="0.32286801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27459"
                           xFract="0.14419689"
                           y3="7.42631"
                           yFract="0.84015316"
                           z3="4.36186"
                           zFract="0.52714314"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33936"
                           xFract="0.03839247"
                           y3="5.59545"
                           yFract="0.63302435"
                           z3="5.73505"
                           zFract="0.69309705"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46109"
                           xFract="0.16529601"
                           y3="7.48636"
                           yFract="0.84694674"
                           z3="6.86973"
                           zFract="0.83022634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05315"
                           xFract="0.34540891"
                           y3="8.8040"
                           yFract="0.99601396"
                           z3="8.1159"
                           zFract="0.98082952"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56183"
                           xFract="0.51608887"
                           y3="1.31492"
                           yFract="0.1487595"
                           z3="1.30018"
                           zFract="0.15713044"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90682"
                           xFract="0.32885431"
                           y3="8.66797"
                           yFract="0.98062462"
                           z3="2.57048"
                           zFract="0.31064979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21472"
                           xFract="0.47681962"
                           y3="1.45312"
                           yFract="0.16439434"
                           z3="4.17413"
                           zFract="0.50445544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15937"
                           xFract="0.35742579"
                           y3="8.59766"
                           yFract="0.97267031"
                           z3="5.60757"
                           zFract="0.67769073"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55447"
                           xFract="0.51525622"
                           y3="1.44803"
                           yFract="0.1638185"
                           z3="6.93065"
                           zFract="0.83758869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05186"
                           xFract="0.34526297"
                           y3="2.86653"
                           yFract="0.32429622"
                           z3="0.15343"
                           zFract="0.01854245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25987"
                           xFract="0.48192753"
                           y3="4.68155"
                           yFract="0.52963303"
                           z3="1.43548"
                           zFract="0.17348183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87993"
                           xFract="0.32581219"
                           y3="2.94773"
                           yFract="0.33348254"
                           z3="2.66643"
                           zFract="0.32224562"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37002"
                           xFract="0.49438902"
                           y3="4.62225"
                           yFract="0.5229243"
                           z3="3.93268"
                           zFract="0.47527552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93517"
                           xFract="0.3320616"
                           y3="3.10667"
                           yFract="0.35146373"
                           z3="5.55829"
                           zFract="0.6717351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33135"
                           xFract="0.49001421"
                           y3="4.44705"
                           yFract="0.50310358"
                           z3="7.19803"
                           zFract="0.86990233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63958"
                           xFract="0.29862092"
                           y3="6.04583"
                           yFract="0.68397673"
                           z3="8.19215"
                           zFract="0.99004454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52786"
                           xFract="0.51224577"
                           y3="7.33552"
                           yFract="0.82988191"
                           z3="1.18724"
                           zFract="0.14348132"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91845"
                           xFract="0.33017003"
                           y3="6.05248"
                           yFract="0.68472905"
                           z3="2.72259"
                           zFract="0.32903272"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51999"
                           xFract="0.51135542"
                           y3="7.23464"
                           yFract="0.81846916"
                           z3="4.1067"
                           zFract="0.49630633"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9302"
                           xFract="0.33149933"
                           y3="5.79781"
                           yFract="0.65591773"
                           z3="5.57459"
                           zFract="0.673705"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.45133"
                           xFract="0.50358778"
                           y3="7.17295"
                           yFract="0.81149005"
                           z3="6.96708"
                           zFract="0.84199136"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0321"
                           xFract="0.68242342"
                           y3="8.80894"
                           yFract="0.99657284"
                           z3="8.19949"
                           zFract="0.9909316"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15865"
                           xFract="0.80987226"
                           y3="1.45058"
                           yFract="0.16410699"
                           z3="1.43806"
                           zFract="0.17379363"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94209"
                           xFract="0.67224042"
                           y3="8.73344"
                           yFract="0.98803137"
                           z3="2.86022"
                           zFract="0.34566569"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.00083"
                           xFract="0.79201777"
                           y3="1.80325"
                           yFract="0.20400525"
                           z3="3.96218"
                           zFract="0.47884068"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98436"
                           xFract="0.6770225"
                           y3="0.06601"
                           yFract="0.00746784"
                           z3="5.55178"
                           zFract="0.67094835"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19622"
                           xFract="0.81412263"
                           y3="1.7622"
                           yFract="0.19936118"
                           z3="6.82374"
                           zFract="0.82466832"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90864"
                           xFract="0.66845615"
                           y3="3.1142"
                           yFract="0.35231562"
                           z3="0.18347"
                           zFract="0.02217287"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43947"
                           xFract="0.84164198"
                           y3="4.27731"
                           yFract="0.48390056"
                           z3="1.74294"
                           zFract="0.21063924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42491"
                           xFract="0.61373082"
                           y3="2.94792"
                           yFract="0.33350403"
                           z3="2.67323"
                           zFract="0.32306742"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.40181"
                           xFract="0.83738143"
                           y3="4.1943"
                           yFract="0.47450947"
                           z3="4.19984"
                           zFract="0.50756257"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65527"
                           xFract="0.6397919"
                           y3="3.10211"
                           yFract="0.35094785"
                           z3="5.47565"
                           zFract="0.66174782"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57373"
                           xFract="0.85683108"
                           y3="4.30061"
                           yFract="0.48653653"
                           z3="6.80017"
                           zFract="0.82181982"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04742"
                           xFract="0.68415661"
                           y3="5.75419"
                           yFract="0.65098292"
                           z3="8.21053"
                           zFract="0.99226582"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47252"
                           xFract="0.84538099"
                           y3="7.50909"
                           yFract="0.84951823"
                           z3="1.36042"
                           zFract="0.16441061"/>
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                           id="a51"
                           x3="6.2060"
                           xFract="0.70209708"
                           y3="6.1539"
                           yFract="0.6962029"
                           z3="2.83816"
                           zFract="0.34299968"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.74117"
                           xFract="0.8757739"
                           y3="7.39173"
                           yFract="0.83624106"
                           z3="4.48606"
                           zFract="0.54215306"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95099"
                           xFract="0.67324729"
                           y3="5.7162"
                           yFract="0.64668503"
                           z3="5.50852"
                           zFract="0.66572025"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29928"
                           xFract="0.82578201"
                           y3="7.33485"
                           yFract="0.82980611"
                           z3="6.96127"
                           zFract="0.84128921"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4;s8;s4s9s10;s6s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14;s4;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s28;s29;s12s18s30;s21s26;s8s10s21s26s28s32;s21s23s28s33;s10s16s17s18s28s30s31s34;s19s23s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s46s50;s51;s28s30s34s36s46s47s48s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.830">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70085"
                           xFract="0.9843444"
                           y3="0.19318"
                           yFract="0.02185484"
                           z3="8.00204"
                           zFract="0.96706921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45519"
                           xFract="0.16462853"
                           y3="1.31825"
                           yFract="0.14913623"
                           z3="1.17666"
                           zFract="0.1422027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62891"
                           xFract="0.97620569"
                           y3="0.05904"
                           yFract="0.00667931"
                           z3="2.91325"
                           zFract="0.35207452"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58828"
                           xFract="0.17968526"
                           y3="1.33138"
                           yFract="0.15062166"
                           z3="4.05788"
                           zFract="0.4904063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55042"
                           xFract="0.96732596"
                           y3="0.44893"
                           yFract="0.05078834"
                           z3="5.60534"
                           zFract="0.67742123"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82212"
                           xFract="0.20614005"
                           y3="1.45369"
                           yFract="0.16445883"
                           z3="6.76983"
                           zFract="0.81815314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76804"
                           xFract="0.99194574"
                           y3="2.72229"
                           yFract="0.30797806"
                           z3="0.12625"
                           zFract="0.01525767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45518"
                           xFract="0.1646274"
                           y3="4.44396"
                           yFract="0.502754"
                           z3="1.30172"
                           zFract="0.15731655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12912"
                           xFract="0.0146076"
                           y3="2.54464"
                           yFract="0.28788017"
                           z3="2.64457"
                           zFract="0.31960378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69709"
                           xFract="0.19199515"
                           y3="4.59605"
                           yFract="0.51996024"
                           z3="3.8928"
                           zFract="0.47045591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16961"
                           xFract="0.01918832"
                           y3="2.89926"
                           yFract="0.32799903"
                           z3="5.1813"
                           zFract="0.62617479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37026"
                           xFract="0.15502023"
                           y3="3.9983"
                           yFract="0.4523356"
                           z3="7.30395"
                           zFract="0.88270306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.5882"
                           xFract="0.97160008"
                           y3="5.79281"
                           yFract="0.65535207"
                           z3="0.12397"
                           zFract="0.01498213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15743"
                           xFract="0.13094235"
                           y3="7.7642"
                           yFract="0.87837933"
                           z3="1.16056"
                           zFract="0.14025697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23561"
                           xFract="0.02665503"
                           y3="6.00114"
                           yFract="0.67892086"
                           z3="2.68832"
                           zFract="0.32489109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26784"
                           xFract="0.14343325"
                           y3="7.4282"
                           yFract="0.84036698"
                           z3="4.35821"
                           zFract="0.52670203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33746"
                           xFract="0.03817752"
                           y3="5.60912"
                           yFract="0.63457086"
                           z3="5.7348"
                           zFract="0.69306683"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45372"
                           xFract="0.16446222"
                           y3="7.49763"
                           yFract="0.84822174"
                           z3="6.87644"
                           zFract="0.83103726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03684"
                           xFract="0.34356373"
                           y3="8.81276"
                           yFract="0.997005"
                           z3="8.11029"
                           zFract="0.98015153"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56406"
                           xFract="0.51634115"
                           y3="1.30831"
                           yFract="0.1480117"
                           z3="1.31093"
                           zFract="0.15842961"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88952"
                           xFract="0.32689712"
                           y3="8.66752"
                           yFract="0.98057371"
                           z3="2.55345"
                           zFract="0.30859167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20355"
                           xFract="0.47555594"
                           y3="1.44828"
                           yFract="0.16384679"
                           z3="4.16349"
                           zFract="0.50316957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16052"
                           xFract="0.35755589"
                           y3="8.59035"
                           yFract="0.97184332"
                           z3="5.60442"
                           zFract="0.67731004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54102"
                           xFract="0.51373459"
                           y3="1.43581"
                           yFract="0.16243603"
                           z3="6.93847"
                           zFract="0.83853376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04404"
                           xFract="0.34437828"
                           y3="2.85685"
                           yFract="0.3232011"
                           z3="0.1553"
                           zFract="0.01876845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25609"
                           xFract="0.48149989"
                           y3="4.67461"
                           yFract="0.52884789"
                           z3="1.42905"
                           zFract="0.17270474"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88544"
                           xFract="0.32643554"
                           y3="2.94675"
                           yFract="0.33337167"
                           z3="2.66833"
                           zFract="0.32247524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37159"
                           xFract="0.49456664"
                           y3="4.62567"
                           yFract="0.52331121"
                           z3="3.94476"
                           zFract="0.47673543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94243"
                           xFract="0.33288294"
                           y3="3.11284"
                           yFract="0.35216176"
                           z3="5.56147"
                           zFract="0.67211941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33459"
                           xFract="0.49038076"
                           y3="4.46552"
                           yFract="0.50519313"
                           z3="7.18194"
                           zFract="0.8679578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6278"
                           xFract="0.29728822"
                           y3="6.04202"
                           yFract="0.68354569"
                           z3="8.18045"
                           zFract="0.98863057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52494"
                           xFract="0.51191543"
                           y3="7.33526"
                           yFract="0.8298525"
                           z3="1.17088"
                           zFract="0.14150417"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93041"
                           xFract="0.33152309"
                           y3="6.07407"
                           yFract="0.68717157"
                           z3="2.71713"
                           zFract="0.32837286"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53151"
                           xFract="0.51265871"
                           y3="7.22711"
                           yFract="0.81761727"
                           z3="4.1098"
                           zFract="0.49668098"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93505"
                           xFract="0.33204802"
                           y3="5.78237"
                           yFract="0.65417098"
                           z3="5.56355"
                           zFract="0.67237079"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43981"
                           xFract="0.5022845"
                           y3="7.17898"
                           yFract="0.81217223"
                           z3="6.9702"
                           zFract="0.84236842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.04678"
                           xFract="0.6840842"
                           y3="8.80043"
                           yFract="0.99561008"
                           z3="8.21125"
                           zFract="0.99235283"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15071"
                           xFract="0.80897399"
                           y3="1.4499"
                           yFract="0.16403006"
                           z3="1.43427"
                           zFract="0.17333559"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94908"
                           xFract="0.67303121"
                           y3="8.73428"
                           yFract="0.9881264"
                           z3="2.86185"
                           zFract="0.34586268"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.01362"
                           xFract="0.79346473"
                           y3="1.80053"
                           yFract="0.20369753"
                           z3="3.95339"
                           zFract="0.47777839"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97604"
                           xFract="0.67608125"
                           y3="0.05203"
                           yFract="0.00588626"
                           z3="5.5412"
                           zFract="0.66966972"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20685"
                           xFract="0.81532522"
                           y3="1.76541"
                           yFract="0.19972433"
                           z3="6.82907"
                           zFract="0.82531246"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90409"
                           xFract="0.6679414"
                           y3="3.10092"
                           yFract="0.35081322"
                           z3="0.1964"
                           zFract="0.0237355"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45068"
                           xFract="0.84291019"
                           y3="4.26998"
                           yFract="0.4830713"
                           z3="1.75222"
                           zFract="0.21176075"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42209"
                           xFract="0.61341179"
                           y3="2.94128"
                           yFract="0.33275283"
                           z3="2.69466"
                           zFract="0.3256573"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41138"
                           xFract="0.8384641"
                           y3="4.20821"
                           yFract="0.47608314"
                           z3="4.20165"
                           zFract="0.50778131"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6569"
                           xFract="0.63997631"
                           y3="3.10114"
                           yFract="0.35083811"
                           z3="5.48046"
                           zFract="0.66232912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57923"
                           xFract="0.85745331"
                           y3="4.31142"
                           yFract="0.48775949"
                           z3="6.80653"
                           zFract="0.82258844"/>
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                           id="a49"
                           x3="6.05435"
                           xFract="0.68494061"
                           y3="5.75462"
                           yFract="0.65103156"
                           z3="8.19997"
                           zFract="0.99098961"/>
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                           id="a50"
                           x3="7.4916"
                           xFract="0.84753955"
                           y3="7.49789"
                           yFract="0.84825115"
                           z3="1.35269"
                           zFract="0.16347642"/>
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                           id="a51"
                           x3="6.21441"
                           xFract="0.70304852"
                           y3="6.14348"
                           yFract="0.69502407"
                           z3="2.8381"
                           zFract="0.34299243"/>
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                           id="a52"
                           x3="7.72297"
                           xFract="0.8737149"
                           y3="7.39254"
                           yFract="0.8363327"
                           z3="4.47183"
                           zFract="0.54043333"/>
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                           id="a53"
                           x3="5.93093"
                           xFract="0.67097786"
                           y3="5.73144"
                           yFract="0.64840916"
                           z3="5.50577"
                           zFract="0.66538791"/>
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                           id="a54"
                           x3="7.30266"
                           xFract="0.8261644"
                           y3="7.33627"
                           yFract="0.82996676"
                           z3="6.96639"
                           zFract="0.84190797"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;;;s2s4s8;s8;s4s9s10;s6s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14;s4;s16s18s19;;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s6s10s12s22s28;s29;s12s18s30;s21s26;s8s10s21s26s28s32;s21s23s28s33;s10s16s17s18s28s29s30s31s34;s19s23s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s24s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s32s34s39s44s46s50;s51;s28s30s34s36s46s47s48s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.831">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69798"
                           xFract="0.98401971"
                           y3="0.19668"
                           yFract="0.0222508"
                           z3="8.00161"
                           zFract="0.96701725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46502"
                           xFract="0.16574062"
                           y3="1.30382"
                           yFract="0.14750374"
                           z3="1.17974"
                           zFract="0.14257492"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.65057"
                           xFract="0.97865612"
                           y3="0.06571"
                           yFract="0.0074339"
                           z3="2.92793"
                           zFract="0.35384864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59442"
                           xFract="0.18037989"
                           y3="1.34988"
                           yFract="0.1527146"
                           z3="4.05792"
                           zFract="0.49041113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53967"
                           xFract="0.96610979"
                           y3="0.43533"
                           yFract="0.04924975"
                           z3="5.60324"
                           zFract="0.67716743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82712"
                           xFract="0.20670571"
                           y3="1.4468"
                           yFract="0.16367935"
                           z3="6.76472"
                           zFract="0.81753558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75472"
                           xFract="0.99043882"
                           y3="2.71407"
                           yFract="0.30704812"
                           z3="0.13688"
                           zFract="0.01654234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45146"
                           xFract="0.16420655"
                           y3="4.43651"
                           yFract="0.50191117"
                           z3="1.31122"
                           zFract="0.15846465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13238"
                           xFract="0.01497641"
                           y3="2.56804"
                           yFract="0.29052745"
                           z3="2.65068"
                           zFract="0.32034219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6957"
                           xFract="0.1918379"
                           y3="4.61672"
                           yFract="0.52229868"
                           z3="3.88064"
                           zFract="0.46898634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1803"
                           xFract="0.0203977"
                           y3="2.87804"
                           yFract="0.32559837"
                           z3="5.18097"
                           zFract="0.62613491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36417"
                           xFract="0.15433126"
                           y3="4.00278"
                           yFract="0.45284243"
                           z3="7.30535"
                           zFract="0.88287225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57888"
                           xFract="0.97054569"
                           y3="5.80653"
                           yFract="0.65690424"
                           z3="0.1162"
                           zFract="0.0140431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15757"
                           xFract="0.13095819"
                           y3="7.75872"
                           yFract="0.87775937"
                           z3="1.16297"
                           zFract="0.14054822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24118"
                           xFract="0.02728517"
                           y3="6.00029"
                           yFract="0.6788247"
                           z3="2.70477"
                           zFract="0.32687912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26263"
                           xFract="0.14284383"
                           y3="7.43061"
                           yFract="0.84063963"
                           z3="4.35437"
                           zFract="0.52623796"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33542"
                           xFract="0.03794673"
                           y3="5.62295"
                           yFract="0.63613547"
                           z3="5.73398"
                           zFract="0.69296773"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4448"
                           xFract="0.16345309"
                           y3="7.50905"
                           yFract="0.8495137"
                           z3="6.88226"
                           zFract="0.83174063"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02125"
                           xFract="0.3418"
                           y3="8.82084"
                           yFract="0.99791911"
                           z3="8.10613"
                           zFract="0.97964878"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56533"
                           xFract="0.51648483"
                           y3="1.30107"
                           yFract="0.14719263"
                           z3="1.32148"
                           zFract="0.1597046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8733"
                           xFract="0.32506212"
                           y3="8.66712"
                           yFract="0.98052846"
                           z3="2.53763"
                           zFract="0.30667978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19295"
                           xFract="0.47435674"
                           y3="1.44289"
                           yFract="0.163237"
                           z3="4.15317"
                           zFract="0.50192237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16142"
                           xFract="0.35765771"
                           y3="8.58389"
                           yFract="0.97111248"
                           z3="5.60016"
                           zFract="0.67679521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52763"
                           xFract="0.51221975"
                           y3="1.42471"
                           yFract="0.16118027"
                           z3="6.94589"
                           zFract="0.83943049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03723"
                           xFract="0.34360785"
                           y3="2.84691"
                           yFract="0.32207657"
                           z3="0.15733"
                           zFract="0.01901378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25309"
                           xFract="0.4811605"
                           y3="4.66781"
                           yFract="0.52807859"
                           z3="1.42193"
                           zFract="0.17184427"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89104"
                           xFract="0.32706908"
                           y3="2.94505"
                           yFract="0.33317934"
                           z3="2.6700"
                           zFract="0.32267707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37319"
                           xFract="0.49474765"
                           y3="4.62891"
                           yFract="0.52367776"
                           z3="3.95726"
                           zFract="0.47824609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95003"
                           xFract="0.33374274"
                           y3="3.11933"
                           yFract="0.35289598"
                           z3="5.56387"
                           zFract="0.67240946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33753"
                           xFract="0.49071336"
                           y3="4.48376"
                           yFract="0.50725665"
                           z3="7.16519"
                           zFract="0.86593352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.61691"
                           xFract="0.29605621"
                           y3="6.03773"
                           yFract="0.68306036"
                           z3="8.17001"
                           zFract="0.98736886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52219"
                           xFract="0.51160431"
                           y3="7.33465"
                           yFract="0.82978349"
                           z3="1.15579"
                           zFract="0.1396805"/>
                     <atom elementType="Cu"
                           id="a33"
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                           xFract="0.33274944"
                           y3="6.09729"
                           yFract="0.6897985"
                           z3="2.7108"
                           zFract="0.32760786"/>
                     <atom elementType="Cu"
                           id="a34"
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                           xFract="0.51388166"
                           y3="7.22028"
                           yFract="0.81684458"
                           z3="4.11338"
                           zFract="0.49711363"/>
                     <atom elementType="Cu"
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                           xFract="0.33255825"
                           y3="5.7678"
                           yFract="0.65252264"
                           z3="5.55324"
                           zFract="0.67112479"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.50113734"
                           y3="7.1846"
                           yFract="0.81280803"
                           z3="6.97285"
                           zFract="0.84268868"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06034"
                           xFract="0.68561827"
                           y3="8.79248"
                           yFract="0.99471068"
                           z3="8.22246"
                           zFract="0.99370759"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14327"
                           xFract="0.80813229"
                           y3="1.44933"
                           yFract="0.16396557"
                           z3="1.43066"
                           zFract="0.17289932"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95556"
                           xFract="0.6737643"
                           y3="8.73478"
                           yFract="0.98818297"
                           z3="2.86367"
                           zFract="0.34608264"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.02697"
                           xFract="0.79497504"
                           y3="1.79684"
                           yFract="0.20328007"
                           z3="3.94571"
                           zFract="0.47685024"/>
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                           x3="5.96738"
                           xFract="0.67510152"
                           y3="0.03791"
                           yFract="0.00428883"
                           z3="5.53027"
                           zFract="0.6683488"/>
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                           id="a42"
                           x3="7.21624"
                           xFract="0.81638753"
                           y3="1.76946"
                           yFract="0.20018252"
                           z3="6.83475"
                           zFract="0.82599891"/>
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                           xFract="0.66740968"
                           y3="3.08829"
                           yFract="0.34938437"
                           z3="0.20848"
                           zFract="0.0251954"/>
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                           xFract="0.84413428"
                           y3="4.26287"
                           yFract="0.48226693"
                           z3="1.76064"
                           zFract="0.21277833"/>
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                           x3="5.42041"
                           xFract="0.61322172"
                           y3="2.93567"
                           yFract="0.33211816"
                           z3="2.71557"
                           zFract="0.32818433"/>
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                           xFract="0.83949474"
                           y3="4.22344"
                           yFract="0.47780614"
                           z3="4.20259"
                           zFract="0.50789491"/>
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                           xFract="0.64008944"
                           y3="3.10056"
                           yFract="0.3507725"
                           z3="5.48545"
                           zFract="0.66293218"/>
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                           xFract="0.85793977"
                           y3="4.3210"
                           yFract="0.48884329"
                           z3="6.81288"
                           zFract="0.82335586"/>
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                           xFract="0.68573367"
                           y3="5.75474"
                           yFract="0.65104514"
                           z3="8.19083"
                           zFract="0.98988502"/>
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                           xFract="0.84961439"
                           y3="7.48682"
                           yFract="0.84699878"
                           z3="1.3449"
                           zFract="0.16253498"/>
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                           xFract="0.70396715"
                           y3="6.13226"
                           yFract="0.69375472"
                           z3="2.83796"
                           zFract="0.34297551"/>
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                           x3="7.7036"
                           xFract="0.87152353"
                           y3="7.39176"
                           yFract="0.83624445"
                           z3="4.45774"
                           zFract="0.53873051"/>
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                           id="a53"
                           x3="5.91151"
                           xFract="0.66878084"
                           y3="5.7466"
                           yFract="0.65012424"
                           z3="5.50339"
                           zFract="0.66510028"/>
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                           id="a54"
                           x3="7.30711"
                           xFract="0.82666783"
                           y3="7.33697"
                           yFract="0.83004595"
                           z3="6.96997"
                           zFract="0.84234063"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
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               <molecule id="calculation.position.832">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69471"
                           xFract="0.98364977"
                           y3="0.20073"
                           yFract="0.02270898"
                           z3="8.00131"
                           zFract="0.96698099"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47543"
                           xFract="0.16691832"
                           y3="1.28976"
                           yFract="0.1459131"
                           z3="1.1834"
                           zFract="0.14301724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.67218"
                           xFract="0.98110091"
                           y3="0.07287"
                           yFract="0.00824393"
                           z3="2.9420"
                           zFract="0.35554904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60151"
                           xFract="0.181182"
                           y3="1.36698"
                           yFract="0.15464916"
                           z3="4.0587"
                           zFract="0.4905054"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53078"
                           xFract="0.96510404"
                           y3="0.42123"
                           yFract="0.04765458"
                           z3="5.60003"
                           zFract="0.6767795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83026"
                           xFract="0.20706094"
                           y3="1.4403"
                           yFract="0.16294399"
                           z3="6.75948"
                           zFract="0.81690232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74069"
                           xFract="0.98885158"
                           y3="2.70623"
                           yFract="0.30616116"
                           z3="0.14754"
                           zFract="0.01783063"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44772"
                           xFract="0.16378343"
                           y3="4.42889"
                           yFract="0.5010491"
                           z3="1.32171"
                           zFract="0.1597324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13563"
                           xFract="0.01534409"
                           y3="2.59241"
                           yFract="0.29328448"
                           z3="2.65716"
                           zFract="0.32112532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69313"
                           xFract="0.19154715"
                           y3="4.63505"
                           yFract="0.52437239"
                           z3="3.86995"
                           zFract="0.46769443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19139"
                           xFract="0.02165233"
                           y3="2.8575"
                           yFract="0.32327464"
                           z3="5.18207"
                           zFract="0.62626785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35859"
                           xFract="0.15369998"
                           y3="4.00858"
                           yFract="0.4534986"
                           z3="7.30401"
                           zFract="0.88271031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57132"
                           xFract="0.96969041"
                           y3="5.8197"
                           yFract="0.65839419"
                           z3="0.10839"
                           zFract="0.01309924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15823"
                           xFract="0.13103285"
                           y3="7.75145"
                           yFract="0.8769369"
                           z3="1.16567"
                           zFract="0.14087452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24513"
                           xFract="0.02773204"
                           y3="5.99992"
                           yFract="0.67878284"
                           z3="2.72069"
                           zFract="0.3288031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25897"
                           xFract="0.14242977"
                           y3="7.43354"
                           yFract="0.84097111"
                           z3="4.35047"
                           zFract="0.52576663"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33326"
                           xFract="0.03770236"
                           y3="5.63686"
                           yFract="0.63770914"
                           z3="5.73261"
                           zFract="0.69280217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.4344"
                           xFract="0.16227651"
                           y3="7.5205"
                           yFract="0.85080907"
                           z3="6.88709"
                           zFract="0.83232435"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00657"
                           xFract="0.34013922"
                           y3="8.8281"
                           yFract="0.99874044"
                           z3="8.10351"
                           zFract="0.97933215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56563"
                           xFract="0.51651877"
                           y3="1.29324"
                           yFract="0.1463068"
                           z3="1.33178"
                           zFract="0.16094939"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85833"
                           xFract="0.32336854"
                           y3="8.66675"
                           yFract="0.9804866"
                           z3="2.52317"
                           zFract="0.30493225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18296"
                           xFract="0.47322655"
                           y3="1.43695"
                           yFract="0.162565"
                           z3="4.14331"
                           zFract="0.50073076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16201"
                           xFract="0.35772446"
                           y3="8.57827"
                           yFract="0.97047668"
                           z3="5.59476"
                           zFract="0.6761426"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51455"
                           xFract="0.51073999"
                           y3="1.41475"
                           yFract="0.16005347"
                           z3="6.95282"
                           zFract="0.840268"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03147"
                           xFract="0.34295621"
                           y3="2.83692"
                           yFract="0.32094638"
                           z3="0.15942"
                           zFract="0.01926636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25086"
                           xFract="0.48090821"
                           y3="4.66122"
                           yFract="0.52733305"
                           z3="1.41424"
                           zFract="0.17091491"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89668"
                           xFract="0.32770715"
                           y3="2.94275"
                           yFract="0.33291914"
                           z3="2.67144"
                           zFract="0.3228511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37479"
                           xFract="0.49492866"
                           y3="4.63193"
                           yFract="0.52401942"
                           z3="3.9699"
                           zFract="0.47977367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95787"
                           xFract="0.33462969"
                           y3="3.12606"
                           yFract="0.35365736"
                           z3="5.56552"
                           zFract="0.67260887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34016"
                           xFract="0.4910109"
                           y3="4.50152"
                           yFract="0.50926588"
                           z3="7.14808"
                           zFract="0.86386573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60691"
                           xFract="0.29492489"
                           y3="6.03293"
                           yFract="0.68251732"
                           z3="8.16085"
                           zFract="0.98626185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51961"
                           xFract="0.51131243"
                           y3="7.33369"
                           yFract="0.82967488"
                           z3="1.14206"
                           zFract="0.13802119"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95103"
                           xFract="0.33385587"
                           y3="6.12184"
                           yFract="0.69257589"
                           z3="2.70361"
                           zFract="0.32673893"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55234"
                           xFract="0.51501524"
                           y3="7.21426"
                           yFract="0.81616353"
                           z3="4.11733"
                           zFract="0.497591"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94364"
                           xFract="0.33301983"
                           y3="5.75432"
                           yFract="0.65099762"
                           z3="5.54379"
                           zFract="0.66998273"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42091"
                           xFract="0.50014631"
                           y3="7.18977"
                           yFract="0.81339293"
                           z3="6.97505"
                           zFract="0.84295456"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07263"
                           xFract="0.68700866"
                           y3="8.78517"
                           yFract="0.99388369"
                           z3="8.23303"
                           zFract="0.99498501"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13651"
                           xFract="0.80736752"
                           y3="1.44882"
                           yFract="0.16390788"
                           z3="1.42744"
                           zFract="0.17251017"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96155"
                           xFract="0.67444196"
                           y3="8.73487"
                           yFract="0.98819315"
                           z3="2.8656"
                           zFract="0.34631588"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04077"
                           xFract="0.79653626"
                           y3="1.79229"
                           yFract="0.20276532"
                           z3="3.93926"
                           zFract="0.47607074"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95843"
                           xFract="0.67408899"
                           y3="0.02384"
                           yFract="0.00269707"
                           z3="5.51916"
                           zFract="0.66700613"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22428"
                           xFract="0.81729711"
                           y3="1.77424"
                           yFract="0.20072329"
                           z3="6.84065"
                           zFract="0.82671194"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8945"
                           xFract="0.66685646"
                           y3="3.07648"
                           yFract="0.34804828"
                           z3="0.21958"
                           zFract="0.02653687"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47185"
                           xFract="0.8453052"
                           y3="4.25604"
                           yFract="0.48149424"
                           z3="1.76811"
                           zFract="0.2136811"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.41982"
                           xFract="0.61315498"
                           y3="2.93115"
                           yFract="0.33160681"
                           z3="2.73581"
                           zFract="0.33063039"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4292"
                           xFract="0.84048012"
                           y3="4.23973"
                           yFract="0.47964906"
                           z3="4.20289"
                           zFract="0.50793117"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65836"
                           xFract="0.64014148"
                           y3="3.10028"
                           yFract="0.35074082"
                           z3="5.49059"
                           zFract="0.66355336"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58661"
                           xFract="0.85828822"
                           y3="4.32928"
                           yFract="0.48978002"
                           z3="6.8191"
                           zFract="0.82410756"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0683"
                           xFract="0.6865188"
                           y3="5.75454"
                           yFract="0.65102251"
                           z3="8.18315"
                           zFract="0.98895687"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52741"
                           xFract="0.85159081"
                           y3="7.47608"
                           yFract="0.84578374"
                           z3="1.33738"
                           zFract="0.16162616"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.23028"
                           xFract="0.70484392"
                           y3="6.12036"
                           yFract="0.69240845"
                           z3="2.83766"
                           zFract="0.34293925"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.68325"
                           xFract="0.8692213"
                           y3="7.38946"
                           yFract="0.83598425"
                           z3="4.44384"
                           zFract="0.53705066"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89296"
                           xFract="0.66668224"
                           y3="5.76151"
                           yFract="0.65181104"
                           z3="5.50146"
                           zFract="0.66486703"/>
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                           id="a54"
                           x3="7.31257"
                           xFract="0.82728553"
                           y3="7.33702"
                           yFract="0.83005161"
                           z3="6.97187"
                           zFract="0.84257025"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.833">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.6911"
                           xFract="0.98324136"
                           y3="0.20528"
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                           z3="8.00121"
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                           xFract="0.16812091"
                           y3="1.27637"
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                           z3="1.18766"
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                     <atom elementType="Cu"
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                           y3="0.08046"
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                           z3="2.9553"
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                     <atom elementType="Cu"
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                           y3="1.38255"
                           yFract="0.15641062"
                           z3="4.06015"
                           zFract="0.49068063"/>
                     <atom elementType="Cu"
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                           yFract="0.04601191"
                           z3="5.5958"
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                     <atom elementType="Cu"
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                           xFract="0.20720236"
                           y3="1.43429"
                           yFract="0.16226407"
                           z3="6.75401"
                           zFract="0.81624125"/>
                     <atom elementType="Cu"
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                           x3="8.72629"
                           xFract="0.98722248"
                           y3="2.69893"
                           yFract="0.3053353"
                           z3="0.15816"
                           zFract="0.01911408"/>
                     <atom elementType="Cu"
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                           x3="1.44397"
                           xFract="0.16335919"
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                           yFract="0.50018251"
                           z3="1.33299"
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                           xFract="0.01572082"
                           y3="2.61744"
                           yFract="0.29611617"
                           z3="2.66387"
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                           x3="1.68962"
                           xFract="0.19115006"
                           y3="4.65091"
                           yFract="0.52616666"
                           z3="3.8608"
                           zFract="0.46658862"/>
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                           x3="0.20263"
                           xFract="0.02292393"
                           y3="2.83794"
                           yFract="0.32106178"
                           z3="5.18461"
                           zFract="0.62657481"/>
                     <atom elementType="Cu"
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                           y3="4.01551"
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                           yFract="0.87591532"
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                           y3="6.00008"
                           yFract="0.67880094"
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                           yFract="0.85209764"
                           z3="6.89086"
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                           xFract="0.33859497"
                           y3="8.8344"
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                           z3="8.10246"
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                           yFract="0.14536102"
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                           zFract="0.16216033"/>
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                           y3="8.6664"
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                           z3="2.51025"
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                           xFract="0.4721699"
                           y3="1.43043"
                           yFract="0.16182738"
                           z3="4.13397"
                           zFract="0.49960199"/>
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                           xFract="0.35775161"
                           y3="8.57346"
                           yFract="0.96993252"
                           z3="5.58826"
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                           zFract="0.16993117"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8;s4s6s9;s6s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14;s4;s16s18s19;s6;s2s8s20;s25;s2s4s8s10s22s25s26;s10s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s8s10s21s26s28s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s3s7s20;s32s34;s3s5s38;s5s22s24s40;s1s5s41;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s34s39s44s46s50;s39s51;s28s30s34s36s46s47s48s49s52;s37s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.834">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68726"
                           xFract="0.98280694"
                           y3="0.21031"
                           yFract="0.02379279"
                           z3="8.0014"
                           zFract="0.96699187"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49658"
                           xFract="0.16931106"
                           y3="1.26395"
                           yFract="0.14299317"
                           z3="1.1925"
                           zFract="0.144117"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71462"
                           xFract="0.98590223"
                           y3="0.08843"
                           yFract="0.01000426"
                           z3="2.96768"
                           zFract="0.35865254"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61857"
                           xFract="0.18311203"
                           y3="1.3965"
                           yFract="0.15798881"
                           z3="4.06219"
                           zFract="0.49092717"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51836"
                           xFract="0.96369895"
                           y3="0.39185"
                           yFract="0.04433077"
                           z3="5.59064"
                           zFract="0.67564469"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83087"
                           xFract="0.20712995"
                           y3="1.42891"
                           yFract="0.16165542"
                           z3="6.74824"
                           zFract="0.81554393"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71189"
                           xFract="0.98559338"
                           y3="2.69231"
                           yFract="0.30458636"
                           z3="0.16868"
                           zFract="0.02038546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44021"
                           xFract="0.16293381"
                           y3="4.41361"
                           yFract="0.49932044"
                           z3="1.34481"
                           zFract="0.1625241"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1425"
                           xFract="0.01612131"
                           y3="2.64282"
                           yFract="0.29898746"
                           z3="2.67077"
                           zFract="0.32277012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68541"
                           xFract="0.19067377"
                           y3="4.6642"
                           yFract="0.52767019"
                           z3="3.85317"
                           zFract="0.46566651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21378"
                           xFract="0.02418535"
                           y3="2.81957"
                           yFract="0.31898354"
                           z3="5.1886"
                           zFract="0.62705702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34861"
                           xFract="0.15257092"
                           y3="4.02334"
                           yFract="0.45516843"
                           z3="7.29407"
                           zFract="0.88150903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56225"
                           xFract="0.96866431"
                           y3="5.84343"
                           yFract="0.66107881"
                           z3="0.09284"
                           zFract="0.01121998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16071"
                           xFract="0.13131342"
                           y3="7.73167"
                           yFract="0.87469915"
                           z3="1.1716"
                           zFract="0.14159118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24769"
                           xFract="0.02802166"
                           y3="6.00082"
                           yFract="0.67888466"
                           z3="2.75013"
                           zFract="0.332361"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25617"
                           xFract="0.142113"
                           y3="7.44095"
                           yFract="0.84180942"
                           z3="4.34294"
                           zFract="0.52485661"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32858"
                           xFract="0.03717291"
                           y3="5.66462"
                           yFract="0.64084968"
                           z3="5.72837"
                           zFract="0.69228975"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40963"
                           xFract="0.15947423"
                           y3="7.54315"
                           yFract="0.85337151"
                           z3="6.89354"
                           zFract="0.83310385"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98043"
                           xFract="0.33718195"
                           y3="0.00035"
                           yFract="0.0000396"
                           z3="8.10299"
                           zFract="0.97926931"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56341"
                           xFract="0.51626762"
                           y3="1.27605"
                           yFract="0.14436206"
                           z3="1.35152"
                           zFract="0.16333502"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83268"
                           xFract="0.3204667"
                           y3="8.66606"
                           yFract="0.98040854"
                           z3="2.4990"
                           zFract="0.30201123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16498"
                           xFract="0.47119244"
                           y3="1.42331"
                           yFract="0.16102188"
                           z3="4.12523"
                           zFract="0.49854574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16212"
                           xFract="0.3577369"
                           y3="8.56944"
                           yFract="0.96947773"
                           z3="5.58071"
                           zFract="0.67444462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49008"
                           xFract="0.50797165"
                           y3="1.39818"
                           yFract="0.15817887"
                           z3="6.96495"
                           zFract="0.84173395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02314"
                           xFract="0.34201382"
                           y3="2.81736"
                           yFract="0.31873352"
                           z3="0.1634"
                           zFract="0.01974735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24847"
                           xFract="0.48063783"
                           y3="4.64878"
                           yFract="0.52592569"
                           z3="1.39763"
                           zFract="0.16890755"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90791"
                           xFract="0.32897762"
                           y3="2.93685"
                           yFract="0.33225166"
                           z3="2.67366"
                           zFract="0.32311939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37781"
                           xFract="0.49527032"
                           y3="4.63716"
                           yFract="0.5246111"
                           z3="3.99457"
                           zFract="0.48275511"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97394"
                           xFract="0.33644772"
                           y3="3.13991"
                           yFract="0.35522424"
                           z3="5.56667"
                           zFract="0.67274785"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34458"
                           xFract="0.49151094"
                           y3="4.5349"
                           yFract="0.51304222"
                           z3="7.11371"
                           zFract="0.85971201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58946"
                           xFract="0.29295074"
                           y3="6.02191"
                           yFract="0.68127061"
                           z3="8.14634"
                           zFract="0.98450828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51496"
                           xFract="0.51078637"
                           y3="7.33085"
                           yFract="0.82935359"
                           z3="1.11886"
                           zFract="0.1352174"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96746"
                           xFract="0.33571463"
                           y3="6.17363"
                           yFract="0.69843499"
                           z3="2.68697"
                           zFract="0.32472794"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56983"
                           xFract="0.51699392"
                           y3="7.20499"
                           yFract="0.81511479"
                           z3="4.12577"
                           zFract="0.498611"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9501"
                           xFract="0.33375066"
                           y3="5.73133"
                           yFract="0.64839672"
                           z3="5.52783"
                           zFract="0.66805392"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40749"
                           xFract="0.49862808"
                           y3="7.1988"
                           yFract="0.81441451"
                           z3="6.97817"
                           zFract="0.84333162"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09311"
                           xFract="0.68932561"
                           y3="8.77262"
                           yFract="0.99246388"
                           z3="8.25184"
                           zFract="0.99725825"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12548"
                           xFract="0.80611967"
                           y3="1.44791"
                           yFract="0.16380493"
                           z3="1.42289"
                           zFract="0.17196029"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97215"
                           xFract="0.67564116"
                           y3="8.73349"
                           yFract="0.98803703"
                           z3="2.86957"
                           zFract="0.34679567"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06951"
                           xFract="0.79978767"
                           y3="1.78109"
                           yFract="0.20149824"
                           z3="3.93035"
                           zFract="0.47499394"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93982"
                           xFract="0.67198361"
                           y3="8.83584"
                           yFract="0.99961609"
                           z3="5.49705"
                           zFract="0.66433407"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23599"
                           xFract="0.81862189"
                           y3="1.78551"
                           yFract="0.20199828"
                           z3="6.85238"
                           zFract="0.82812954"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88386"
                           xFract="0.66565274"
                           y3="3.05589"
                           yFract="0.34571889"
                           z3="0.23855"
                           zFract="0.02882944"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49074"
                           xFract="0.84744226"
                           y3="4.24365"
                           yFract="0.48009253"
                           z3="1.77979"
                           zFract="0.21509267"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42183"
                           xFract="0.61338237"
                           y3="2.92552"
                           yFract="0.33096987"
                           z3="2.77377"
                           zFract="0.33521797"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44558"
                           xFract="0.84233322"
                           y3="4.27457"
                           yFract="0.48359057"
                           z3="4.20236"
                           zFract="0.50786712"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65807"
                           xFract="0.64010867"
                           y3="3.10032"
                           yFract="0.35074534"
                           z3="5.50101"
                           zFract="0.66481265"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58922"
                           xFract="0.8585835"
                           y3="4.34168"
                           yFract="0.49118286"
                           z3="6.83069"
                           zFract="0.82550825"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08154"
                           xFract="0.68801667"
                           y3="5.75316"
                           yFract="0.65086639"
                           z3="8.17235"
                           zFract="0.98765166"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55919"
                           xFract="0.85518614"
                           y3="7.45639"
                           yFract="0.84355617"
                           z3="1.32431"
                           zFract="0.16004662"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2444"
                           xFract="0.70644134"
                           y3="6.09488"
                           yFract="0.68952585"
                           z3="2.83621"
                           zFract="0.34276402"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.64035"
                           xFract="0.86436793"
                           y3="7.38055"
                           yFract="0.83497625"
                           z3="4.41669"
                           zFract="0.5337695"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.85929"
                           xFract="0.66287309"
                           y3="5.79015"
                           yFract="0.65505114"
                           z3="5.49935"
                           zFract="0.66461203"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.32622"
                           xFract="0.82882978"
                           y3="7.3354"
                           yFract="0.82986834"
                           z3="6.97018"
                           zFract="0.84236601"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;;;;s2s4s8;s8;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s22s25s26;s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s8s10s21s26s28s32;s23s28s33;s10s16s17s28s29s30s31s34;s23s30s31s35;s36;s3s7s20;s32s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s29s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s34s39s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.835">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68324"
                           xFract="0.98235215"
                           y3="0.21577"
                           yFract="0.02441049"
                           z3="8.00193"
                           zFract="0.96705592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50666"
                           xFract="0.17045143"
                           y3="1.25276"
                           yFract="0.14172722"
                           z3="1.19792"
                           zFract="0.14477203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.73516"
                           xFract="0.98822596"
                           y3="0.09673"
                           yFract="0.01094326"
                           z3="2.97906"
                           zFract="0.36002784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62859"
                           xFract="0.18424561"
                           y3="1.40878"
                           yFract="0.15937807"
                           z3="4.06474"
                           zFract="0.49123535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51464"
                           xFract="0.96327809"
                           y3="0.37673"
                           yFract="0.04262021"
                           z3="5.58466"
                           zFract="0.67492199"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82837"
                           xFract="0.20684712"
                           y3="1.42422"
                           yFract="0.16112483"
                           z3="6.74211"
                           zFract="0.8148031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69781"
                           xFract="0.98400048"
                           y3="2.68649"
                           yFract="0.30392794"
                           z3="0.17905"
                           zFract="0.0216387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43644"
                           xFract="0.1625073"
                           y3="4.40609"
                           yFract="0.49846969"
                           z3="1.35695"
                           zFract="0.16399125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14635"
                           xFract="0.01655687"
                           y3="2.6683"
                           yFract="0.30187007"
                           z3="2.67783"
                           zFract="0.32362334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68074"
                           xFract="0.19014545"
                           y3="4.67488"
                           yFract="0.52887844"
                           z3="3.84707"
                           zFract="0.46492931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2246"
                           xFract="0.02540944"
                           y3="2.80261"
                           yFract="0.31706482"
                           z3="5.19401"
                           zFract="0.62771083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34405"
                           xFract="0.15205504"
                           y3="4.03188"
                           yFract="0.45613457"
                           z3="7.28601"
                           zFract="0.88053496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56107"
                           xFract="0.96853081"
                           y3="5.85355"
                           yFract="0.66222371"
                           z3="0.08515"
                           zFract="0.01029062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16236"
                           xFract="0.13150009"
                           y3="7.71926"
                           yFract="0.87329518"
                           z3="1.17465"
                           zFract="0.14195978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24608"
                           xFract="0.02783952"
                           y3="6.00218"
                           yFract="0.67903852"
                           z3="2.76331"
                           zFract="0.33395384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25696"
                           xFract="0.14220238"
                           y3="7.4454"
                           yFract="0.84231285"
                           z3="4.33949"
                           zFract="0.52443967"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32603"
                           xFract="0.03688442"
                           y3="5.67834"
                           yFract="0.64240186"
                           z3="5.72556"
                           zFract="0.69195015"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.39551"
                           xFract="0.15787681"
                           y3="7.5542"
                           yFract="0.85462161"
                           z3="6.89512"
                           zFract="0.83329479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96918"
                           xFract="0.33590922"
                           y3="0.00432"
                           yFract="0.00048873"
                           z3="8.10504"
                           zFract="0.97951705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.56097"
                           xFract="0.51599157"
                           y3="1.26681"
                           yFract="0.14331673"
                           z3="1.36094"
                           zFract="0.16447346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82224"
                           xFract="0.3192856"
                           y3="8.66572"
                           yFract="0.98037007"
                           z3="2.48956"
                           zFract="0.30087038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15709"
                           xFract="0.47029983"
                           y3="1.41561"
                           yFract="0.16015076"
                           z3="4.11714"
                           zFract="0.49756804"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16156"
                           xFract="0.35767355"
                           y3="8.56616"
                           yFract="0.96910665"
                           z3="5.57217"
                           zFract="0.67341254"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47901"
                           xFract="0.50671928"
                           y3="1.39151"
                           yFract="0.15742428"
                           z3="6.97005"
                           zFract="0.8423503"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02048"
                           xFract="0.34171289"
                           y3="2.80808"
                           yFract="0.31768365"
                           z3="0.16513"
                           zFract="0.01995643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24819"
                           xFract="0.48060615"
                           y3="4.64301"
                           yFract="0.52527292"
                           z3="1.38893"
                           zFract="0.16785613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91345"
                           xFract="0.32960437"
                           y3="2.9335"
                           yFract="0.33187267"
                           z3="2.67442"
                           zFract="0.32321124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37918"
                           xFract="0.49542531"
                           y3="4.6393"
                           yFract="0.5248532"
                           z3="4.00612"
                           zFract="0.48415096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98202"
                           xFract="0.33736183"
                           y3="3.14685"
                           yFract="0.35600938"
                           z3="5.56627"
                           zFract="0.6726995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34642"
                           xFract="0.49171911"
                           y3="4.55024"
                           yFract="0.51477767"
                           z3="7.09691"
                           zFract="0.85768169"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58194"
                           xFract="0.29209999"
                           y3="6.01576"
                           yFract="0.68057485"
                           z3="8.14092"
                           zFract="0.98385325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51293"
                           xFract="0.51055671"
                           y3="7.32902"
                           yFract="0.82914655"
                           z3="1.1094"
                           zFract="0.13407413"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97413"
                           xFract="0.33646922"
                           y3="6.2002"
                           yFract="0.70144091"
                           z3="2.67768"
                           zFract="0.32360522"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5772"
                           xFract="0.51782771"
                           y3="7.20186"
                           yFract="0.81476069"
                           z3="4.12998"
                           zFract="0.49911979"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95228"
                           xFract="0.33399729"
                           y3="5.72213"
                           yFract="0.6473559"
                           z3="5.52145"
                           zFract="0.66728288"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40273"
                           xFract="0.49808957"
                           y3="7.20268"
                           yFract="0.81485346"
                           z3="6.97913"
                           zFract="0.84344764"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10121"
                           xFract="0.69024198"
                           y3="8.76737"
                           yFract="0.99186994"
                           z3="8.25996"
                           zFract="0.99823958"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12136"
                           xFract="0.80565357"
                           y3="1.44745"
                           yFract="0.16375289"
                           z3="1.42189"
                           zFract="0.17183944"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97679"
                           xFract="0.6761661"
                           y3="8.73194"
                           yFract="0.98786167"
                           z3="2.8715"
                           zFract="0.34702891"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08431"
                           xFract="0.80146203"
                           y3="1.77466"
                           yFract="0.2007708"
                           z3="3.92799"
                           zFract="0.47470872"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93024"
                           xFract="0.6708998"
                           y3="8.82294"
                           yFract="0.99815668"
                           z3="5.48633"
                           zFract="0.66303853"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23962"
                           xFract="0.81903256"
                           y3="1.79174"
                           yFract="0.2027031"
                           z3="6.85788"
                           zFract="0.82879423"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87803"
                           xFract="0.66499318"
                           y3="3.0473"
                           yFract="0.34474709"
                           z3="0.24631"
                           zFract="0.02976726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49911"
                           xFract="0.84838917"
                           y3="4.23824"
                           yFract="0.47948049"
                           z3="1.78384"
                           zFract="0.21558212"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42436"
                           xFract="0.61366859"
                           y3="2.9244"
                           yFract="0.33084317"
                           z3="2.79132"
                           zFract="0.33733893"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.45336"
                           xFract="0.84321338"
                           y3="4.29271"
                           yFract="0.48564279"
                           z3="4.20189"
                           zFract="0.50781032"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6575"
                           xFract="0.64004418"
                           y3="3.10051"
                           yFract="0.35076684"
                           z3="5.50619"
                           zFract="0.66543867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58884"
                           xFract="0.85854051"
                           y3="4.34575"
                           yFract="0.49164331"
                           z3="6.83587"
                           zFract="0.82613426"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08766"
                           xFract="0.68870904"
                           y3="5.75202"
                           yFract="0.65073742"
                           z3="8.16924"
                           zFract="0.98727581"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57327"
                           xFract="0.85677904"
                           y3="7.44777"
                           yFract="0.84258098"
                           z3="1.31927"
                           zFract="0.15943752"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.25062"
                           xFract="0.70714503"
                           y3="6.08148"
                           yFract="0.68800988"
                           z3="2.83491"
                           zFract="0.34260691"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.6182"
                           xFract="0.86186206"
                           y3="7.37416"
                           yFract="0.83425333"
                           z3="4.40345"
                           zFract="0.53216941"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84454"
                           xFract="0.66120439"
                           y3="5.80366"
                           yFract="0.65657956"
                           z3="5.49933"
                           zFract="0.66460962"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33422"
                           xFract="0.82973484"
                           y3="7.3339"
                           yFract="0.82969864"
                           z3="6.9665"
                           zFract="0.84192127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s36;s3s7s20;s32s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s29s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s34s39s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.836">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67912"
                           xFract="0.98188604"
                           y3="0.22162"
                           yFract="0.02507231"
                           z3="8.00289"
                           zFract="0.96717194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51601"
                           xFract="0.17150922"
                           y3="1.24302"
                           yFract="0.14062532"
                           z3="1.2039"
                           zFract="0.14549473"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75511"
                           xFract="0.99048294"
                           y3="0.10532"
                           yFract="0.01191506"
                           z3="2.98934"
                           zFract="0.36127021"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6396"
                           xFract="0.1854912"
                           y3="1.41934"
                           yFract="0.16057275"
                           z3="4.06771"
                           zFract="0.49159428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51243"
                           xFract="0.96302807"
                           y3="0.36143"
                           yFract="0.04088929"
                           z3="5.57798"
                           zFract="0.67411469"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82408"
                           xFract="0.20636178"
                           y3="1.4203"
                           yFract="0.16068135"
                           z3="6.73558"
                           zFract="0.81401393"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68435"
                           xFract="0.98247772"
                           y3="2.68161"
                           yFract="0.30337585"
                           z3="0.18921"
                           zFract="0.02286656"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43269"
                           xFract="0.16208306"
                           y3="4.39875"
                           yFract="0.4976393"
                           z3="1.36918"
                           zFract="0.16546928"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15061"
                           xFract="0.01703881"
                           y3="2.69362"
                           yFract="0.30473457"
                           z3="2.68507"
                           zFract="0.32449832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67585"
                           xFract="0.18959223"
                           y3="4.68294"
                           yFract="0.52979028"
                           z3="3.84248"
                           zFract="0.4643746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23488"
                           xFract="0.02657244"
                           y3="2.78719"
                           yFract="0.31532033"
                           z3="5.20084"
                           zFract="0.62853625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33971"
                           xFract="0.15156405"
                           y3="4.04092"
                           yFract="0.45715729"
                           z3="7.27624"
                           zFract="0.87935423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56227"
                           xFract="0.96866657"
                           y3="5.86227"
                           yFract="0.66321022"
                           z3="0.07752"
                           zFract="0.00936851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16418"
                           xFract="0.13170599"
                           y3="7.70526"
                           yFract="0.87171133"
                           z3="1.17764"
                           zFract="0.14232113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24246"
                           xFract="0.02742998"
                           y3="6.00419"
                           yFract="0.67926591"
                           z3="2.77533"
                           zFract="0.3354065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25914"
                           xFract="0.142449"
                           y3="7.45031"
                           yFract="0.84286833"
                           z3="4.33631"
                           zFract="0.52405535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32329"
                           xFract="0.03657444"
                           y3="5.69191"
                           yFract="0.64393706"
                           z3="5.72234"
                           zFract="0.69156101"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38041"
                           xFract="0.15616852"
                           y3="7.56499"
                           yFract="0.85584231"
                           z3="6.89563"
                           zFract="0.83335643"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9592"
                           xFract="0.33478016"
                           y3="0.00699"
                           yFract="0.00079079"
                           z3="8.10854"
                           zFract="0.97994004"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55771"
                           xFract="0.51562276"
                           y3="1.25723"
                           yFract="0.14223292"
                           z3="1.3701"
                           zFract="0.16558047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.81353"
                           xFract="0.31830022"
                           y3="8.66536"
                           yFract="0.98032935"
                           z3="2.48204"
                           zFract="0.29996157"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14998"
                           xFract="0.46949546"
                           y3="1.40732"
                           yFract="0.1592129"
                           z3="4.10971"
                           zFract="0.4966701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.16057"
                           xFract="0.35756155"
                           y3="8.56359"
                           yFract="0.9688159"
                           z3="5.56276"
                           zFract="0.67227531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46886"
                           xFract="0.50557099"
                           y3="1.38585"
                           yFract="0.15678396"
                           z3="6.97445"
                           zFract="0.84288205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01873"
                           xFract="0.34151491"
                           y3="2.79928"
                           yFract="0.31668809"
                           z3="0.16657"
                           zFract="0.02013046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24844"
                           xFract="0.48063444"
                           y3="4.6376"
                           yFract="0.52466088"
                           z3="1.38008"
                           zFract="0.16678658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91893"
                           xFract="0.33022433"
                           y3="2.93003"
                           yFract="0.3314801"
                           z3="2.67494"
                           zFract="0.32327408"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38042"
                           xFract="0.49556559"
                           y3="4.6411"
                           yFract="0.52505684"
                           z3="4.01687"
                           zFract="0.48545012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99004"
                           xFract="0.33826915"
                           y3="3.15366"
                           yFract="0.3567798"
                           z3="5.56526"
                           zFract="0.67257744"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34807"
                           xFract="0.49190577"
                           y3="4.56456"
                           yFract="0.51639772"
                           z3="7.0806"
                           zFract="0.85571058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.57516"
                           xFract="0.29133295"
                           y3="6.00927"
                           yFract="0.67984062"
                           z3="8.13665"
                           zFract="0.98333721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51111"
                           xFract="0.51035081"
                           y3="7.32693"
                           yFract="0.82891011"
                           z3="1.10135"
                           zFract="0.13310127"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97977"
                           xFract="0.33710728"
                           y3="6.22679"
                           yFract="0.70444909"
                           z3="2.66787"
                           zFract="0.32241965"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58359"
                           xFract="0.51855062"
                           y3="7.19977"
                           yFract="0.81452425"
                           z3="4.13398"
                           zFract="0.4996032"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95363"
                           xFract="0.33415001"
                           y3="5.71464"
                           yFract="0.64650855"
                           z3="5.51615"
                           zFract="0.66664236"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39917"
                           xFract="0.49768682"
                           y3="7.20618"
                           yFract="0.81524942"
                           z3="6.97972"
                           zFract="0.84351894"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10788"
                           xFract="0.69099657"
                           y3="8.76278"
                           yFract="0.99135066"
                           z3="8.26714"
                           zFract="0.9991073"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11821"
                           xFract="0.8052972"
                           y3="1.44695"
                           yFract="0.16369632"
                           z3="1.42192"
                           zFract="0.17184306"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98104"
                           xFract="0.67664691"
                           y3="8.72979"
                           yFract="0.98761844"
                           z3="2.87332"
                           zFract="0.34724887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09933"
                           xFract="0.80316127"
                           y3="1.76782"
                           yFract="0.19999698"
                           z3="3.92704"
                           zFract="0.47459391"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92054"
                           xFract="0.66980242"
                           y3="8.81067"
                           yFract="0.99676855"
                           z3="5.47599"
                           zFract="0.66178891"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24178"
                           xFract="0.81927692"
                           y3="1.79816"
                           yFract="0.2034294"
                           z3="6.86291"
                           zFract="0.82940212"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87178"
                           xFract="0.66428611"
                           y3="3.0399"
                           yFract="0.34390991"
                           z3="0.25289"
                           zFract="0.03056247"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50665"
                           xFract="0.84924219"
                           y3="4.23347"
                           yFract="0.47894085"
                           z3="1.78661"
                           zFract="0.21591688"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.42787"
                           xFract="0.61406569"
                           y3="2.92437"
                           yFract="0.33083977"
                           z3="2.80787"
                           zFract="0.33933905"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46094"
                           xFract="0.84407093"
                           y3="4.31107"
                           yFract="0.48771989"
                           z3="4.2015"
                           zFract="0.50776318"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65675"
                           xFract="0.63995934"
                           y3="3.10075"
                           yFract="0.35079399"
                           z3="5.51129"
                           zFract="0.66605502"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58742"
                           xFract="0.85837986"
                           y3="4.3484"
                           yFract="0.49194311"
                           z3="6.84052"
                           zFract="0.82669623"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09335"
                           xFract="0.68935276"
                           y3="5.75063"
                           yFract="0.65058017"
                           z3="8.16763"
                           zFract="0.98708123"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5860"
                           xFract="0.85821921"
                           y3="7.44015"
                           yFract="0.84171891"
                           z3="1.31548"
                           zFract="0.15897949"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.25618"
                           xFract="0.70777404"
                           y3="6.0677"
                           yFract="0.68645092"
                           z3="2.83312"
                           zFract="0.34239058"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.59582"
                           xFract="0.85933017"
                           y3="7.36662"
                           yFract="0.83340032"
                           z3="4.39042"
                           zFract="0.5305947"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8314"
                           xFract="0.65971784"
                           y3="5.81654"
                           yFract="0.6580367"
                           z3="5.50011"
                           zFract="0.66470388"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34287"
                           xFract="0.83071343"
                           y3="7.33206"
                           yFract="0.82949048"
                           z3="6.96091"
                           zFract="0.8412457"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s36;s3s7s20;s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s29s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s34s39s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.837">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67496"
                           xFract="0.98141541"
                           y3="0.22782"
                           yFract="0.02577373"
                           z3="8.00431"
                           zFract="0.96734355"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52437"
                           xFract="0.172455"
                           y3="1.23491"
                           yFract="0.13970782"
                           z3="1.21041"
                           zFract="0.14628148"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7744"
                           xFract="0.99266526"
                           y3="0.11412"
                           yFract="0.01291062"
                           z3="2.99848"
                           zFract="0.36237481"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6516"
                           xFract="0.18684878"
                           y3="1.42818"
                           yFract="0.16157283"
                           z3="4.07103"
                           zFract="0.49199551"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5116"
                           xFract="0.96293417"
                           y3="0.34601"
                           yFract="0.0391448"
                           z3="5.57069"
                           zFract="0.67323367"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81807"
                           xFract="0.20568186"
                           y3="1.41714"
                           yFract="0.16032386"
                           z3="6.72867"
                           zFract="0.81317884"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67177"
                           xFract="0.98105452"
                           y3="2.67777"
                           yFract="0.30294143"
                           z3="0.19913"
                           zFract="0.02406542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42899"
                           xFract="0.16166447"
                           y3="4.39165"
                           yFract="0.49683607"
                           z3="1.38127"
                           zFract="0.16693039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15538"
                           xFract="0.01757845"
                           y3="2.71857"
                           yFract="0.30755721"
                           z3="2.69256"
                           zFract="0.32540351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67093"
                           xFract="0.18903562"
                           y3="4.68844"
                           yFract="0.53041251"
                           z3="3.83934"
                           zFract="0.46399512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24446"
                           xFract="0.02765624"
                           y3="2.77343"
                           yFract="0.31376363"
                           z3="5.20908"
                           zFract="0.62953208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33553"
                           xFract="0.15109116"
                           y3="4.0503"
                           yFract="0.45821846"
                           z3="7.26501"
                           zFract="0.87799705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56595"
                           xFract="0.9690829"
                           y3="5.86944"
                           yFract="0.66402138"
                           z3="0.06992"
                           zFract="0.00845003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16612"
                           xFract="0.13192547"
                           y3="7.68976"
                           yFract="0.86995779"
                           z3="1.18052"
                           zFract="0.14266919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23679"
                           xFract="0.02678852"
                           y3="6.00687"
                           yFract="0.67956911"
                           z3="2.78611"
                           zFract="0.33670929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26267"
                           xFract="0.14284836"
                           y3="7.45565"
                           yFract="0.84347246"
                           z3="4.33347"
                           zFract="0.52371213"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32034"
                           xFract="0.0362407"
                           y3="5.70527"
                           yFract="0.6454485"
                           z3="5.71874"
                           zFract="0.69112594"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36448"
                           xFract="0.15436633"
                           y3="7.57548"
                           yFract="0.85702906"
                           z3="6.89512"
                           zFract="0.83329479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95053"
                           xFract="0.33379931"
                           y3="0.00827"
                           yFract="0.0009356"
                           z3="8.11336"
                           zFract="0.98052255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5537"
                           xFract="0.5151691"
                           y3="1.24737"
                           yFract="0.14111744"
                           z3="1.37899"
                           zFract="0.16665485"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8066"
                           xFract="0.31751622"
                           y3="8.66498"
                           yFract="0.98028636"
                           z3="2.47652"
                           zFract="0.29929446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1437"
                           xFract="0.46878499"
                           y3="1.39845"
                           yFract="0.15820942"
                           z3="4.10295"
                           zFract="0.49585314"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1591"
                           xFract="0.35739524"
                           y3="8.56166"
                           yFract="0.96859756"
                           z3="5.55258"
                           zFract="0.67104503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45969"
                           xFract="0.50453357"
                           y3="1.38116"
                           yFract="0.15625337"
                           z3="6.97814"
                           zFract="0.843328"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0178"
                           xFract="0.34140969"
                           y3="2.79107"
                           yFract="0.31575928"
                           z3="0.16768"
                           zFract="0.0202646"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24915"
                           xFract="0.48071476"
                           y3="4.63258"
                           yFract="0.52409295"
                           z3="1.37116"
                           zFract="0.16570857"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92436"
                           xFract="0.33083864"
                           y3="2.92654"
                           yFract="0.33108527"
                           z3="2.67521"
                           zFract="0.32330671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38151"
                           xFract="0.49568891"
                           y3="4.64254"
                           yFract="0.52521975"
                           z3="4.02666"
                           zFract="0.48663327"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99796"
                           xFract="0.33916515"
                           y3="3.16027"
                           yFract="0.35752761"
                           z3="5.56369"
                           zFract="0.6723877"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34957"
                           xFract="0.49207547"
                           y3="4.57777"
                           yFract="0.51789219"
                           z3="7.06496"
                           zFract="0.85382044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.56906"
                           xFract="0.29064285"
                           y3="6.0025"
                           yFract="0.67907472"
                           z3="8.13344"
                           zFract="0.98294927"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50952"
                           xFract="0.51017093"
                           y3="7.32461"
                           yFract="0.82864764"
                           z3="1.09467"
                           zFract="0.13229397"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98437"
                           xFract="0.33762769"
                           y3="6.25307"
                           yFract="0.7074222"
                           z3="2.65763"
                           zFract="0.32118212"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58896"
                           xFract="0.51915814"
                           y3="7.19874"
                           yFract="0.81440772"
                           z3="4.13762"
                           zFract="0.5000431"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95403"
                           xFract="0.33419527"
                           y3="5.70895"
                           yFract="0.64586483"
                           z3="5.51196"
                           zFract="0.66613599"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39673"
                           xFract="0.49741078"
                           y3="7.20935"
                           yFract="0.81560805"
                           z3="6.97997"
                           zFract="0.84354916"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11315"
                           xFract="0.69159277"
                           y3="8.75878"
                           yFract="0.99089814"
                           z3="8.27334"
                           zFract="0.99985659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11603"
                           xFract="0.80505057"
                           y3="1.44637"
                           yFract="0.1636307"
                           z3="1.4231"
                           zFract="0.17198567"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9849"
                           xFract="0.6770836"
                           y3="8.72703"
                           yFract="0.9873062"
                           z3="2.87499"
                           zFract="0.34745069"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11453"
                           xFract="0.80488088"
                           y3="1.76065"
                           yFract="0.19918582"
                           z3="3.92751"
                           zFract="0.47465071"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91073"
                           xFract="0.6686926"
                           y3="8.79914"
                           yFract="0.99546414"
                           z3="5.46615"
                           zFract="0.66059972"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24252"
                           xFract="0.81936064"
                           y3="1.80465"
                           yFract="0.20416363"
                           z3="6.86732"
                           zFract="0.82993508"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8651"
                           xFract="0.66353038"
                           y3="3.03371"
                           yFract="0.34320962"
                           z3="0.25831"
                           zFract="0.0312175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51326"
                           xFract="0.84998999"
                           y3="4.22942"
                           yFract="0.47848266"
                           z3="1.78804"
                           zFract="0.2160897"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.43234"
                           xFract="0.61457139"
                           y3="2.92536"
                           yFract="0.33095177"
                           z3="2.82336"
                           zFract="0.34121106"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46838"
                           xFract="0.84491263"
                           y3="4.32952"
                           yFract="0.48980718"
                           z3="4.20132"
                           zFract="0.50774143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65591"
                           xFract="0.6398643"
                           y3="3.10097"
                           yFract="0.35081888"
                           z3="5.51626"
                           zFract="0.66665565"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58503"
                           xFract="0.85810947"
                           y3="4.34964"
                           yFract="0.49208339"
                           z3="6.8446"
                           zFract="0.82718931"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09859"
                           xFract="0.68994557"
                           y3="5.74901"
                           yFract="0.65039689"
                           z3="8.1675"
                           zFract="0.98706552"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5973"
                           xFract="0.8594976"
                           y3="7.43363"
                           yFract="0.84098129"
                           z3="1.31308"
                           zFract="0.15868944"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.26098"
                           xFract="0.70831707"
                           y3="6.05361"
                           yFract="0.68485689"
                           z3="2.83076"
                           zFract="0.34210537"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.57339"
                           xFract="0.85679262"
                           y3="7.35807"
                           yFract="0.83243304"
                           z3="4.37759"
                           zFract="0.52904416"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8200"
                           xFract="0.65842813"
                           y3="5.82872"
                           yFract="0.65941464"
                           z3="5.50175"
                           zFract="0.66490208"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35206"
                           xFract="0.83175312"
                           y3="7.32995"
                           yFract="0.82925177"
                           z3="6.95343"
                           zFract="0.84034172"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s36;s3s7s20;s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s22s24s28s29s30s40s42s46;s42s46s47;s30s36s48;s13s39;s28s34s39s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.838">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67078"
                           xFract="0.98094252"
                           y3="0.23434"
                           yFract="0.02651135"
                           z3="8.00626"
                           zFract="0.96757921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53151"
                           xFract="0.17326276"
                           y3="1.22858"
                           yFract="0.13899169"
                           z3="1.2174"
                           zFract="0.14712624"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79297"
                           xFract="0.99476612"
                           y3="0.12309"
                           yFract="0.01392542"
                           z3="3.00642"
                           zFract="0.36333438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66456"
                           xFract="0.18831497"
                           y3="1.43532"
                           yFract="0.1623806"
                           z3="4.07463"
                           zFract="0.49243058"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51201"
                           xFract="0.96298056"
                           y3="0.33054"
                           yFract="0.03739465"
                           z3="5.56292"
                           zFract="0.67229465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81045"
                           xFract="0.2048198"
                           y3="1.41475"
                           yFract="0.16005347"
                           z3="6.72137"
                           zFract="0.81229661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66027"
                           xFract="0.9797535"
                           y3="2.67505"
                           yFract="0.30263371"
                           z3="0.20877"
                           zFract="0.02523045"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42536"
                           xFract="0.1612538"
                           y3="4.38485"
                           yFract="0.49606677"
                           z3="1.39305"
                           zFract="0.16835404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16074"
                           xFract="0.01818483"
                           y3="2.74295"
                           yFract="0.31031537"
                           z3="2.70038"
                           zFract="0.32634858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66616"
                           xFract="0.18849598"
                           y3="4.69144"
                           yFract="0.5307519"
                           z3="3.83764"
                           zFract="0.46378967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.25319"
                           xFract="0.02864389"
                           y3="2.7614"
                           yFract="0.31240265"
                           z3="5.2187"
                           zFract="0.63069469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33148"
                           xFract="0.15063297"
                           y3="4.05988"
                           yFract="0.45930227"
                           z3="7.25253"
                           zFract="0.8764888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57213"
                           xFract="0.96978205"
                           y3="5.87496"
                           yFract="0.66464587"
                           z3="0.06231"
                           zFract="0.00753034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16817"
                           xFract="0.13215739"
                           y3="7.67287"
                           yFract="0.86804699"
                           z3="1.18324"
                           zFract="0.14299791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22905"
                           xFract="0.02591288"
                           y3="6.0102"
                           yFract="0.67994583"
                           z3="2.79563"
                           zFract="0.33785981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26749"
                           xFract="0.14339366"
                           y3="7.46138"
                           yFract="0.8441207"
                           z3="4.33097"
                           zFract="0.52341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31712"
                           xFract="0.03587641"
                           y3="5.71841"
                           yFract="0.64693505"
                           z3="5.71475"
                           zFract="0.69064373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34784"
                           xFract="0.15248381"
                           y3="7.58564"
                           yFract="0.85817848"
                           z3="6.89362"
                           zFract="0.83311351"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94315"
                           xFract="0.33296439"
                           y3="0.00814"
                           yFract="0.00092089"
                           z3="8.11937"
                           zFract="0.98124888"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5490"
                           xFract="0.51463738"
                           y3="1.2373"
                           yFract="0.1399782"
                           z3="1.38767"
                           zFract="0.16770385"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8015"
                           xFract="0.31693925"
                           y3="8.66458"
                           yFract="0.9802411"
                           z3="2.47308"
                           zFract="0.29887873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13832"
                           xFract="0.46817634"
                           y3="1.38904"
                           yFract="0.15714485"
                           z3="4.09685"
                           zFract="0.49511593"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15713"
                           xFract="0.35717237"
                           y3="8.56033"
                           yFract="0.96844709"
                           z3="5.54177"
                           zFract="0.66973861"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45155"
                           xFract="0.50361267"
                           y3="1.37737"
                           yFract="0.1558246"
                           z3="6.9811"
                           zFract="0.84368572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01762"
                           xFract="0.34138933"
                           y3="2.7835"
                           yFract="0.31490287"
                           z3="0.16838"
                           zFract="0.0203492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25025"
                           xFract="0.4808392"
                           y3="4.62797"
                           yFract="0.52357142"
                           z3="1.36225"
                           zFract="0.16463177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92976"
                           xFract="0.33144955"
                           y3="2.92311"
                           yFract="0.33069723"
                           z3="2.67522"
                           zFract="0.32330792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38245"
                           xFract="0.49579525"
                           y3="4.64364"
                           yFract="0.52534419"
                           z3="4.03535"
                           zFract="0.48768348"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00573"
                           xFract="0.34004419"
                           y3="3.16657"
                           yFract="0.35824034"
                           z3="5.56161"
                           zFract="0.67213633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35095"
                           xFract="0.49223159"
                           y3="4.58985"
                           yFract="0.51925882"
                           z3="7.0501"
                           zFract="0.85202457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5636"
                           xFract="0.29002515"
                           y3="5.99553"
                           yFract="0.67828619"
                           z3="8.13124"
                           zFract="0.9826834"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5082"
                           xFract="0.5100216"
                           y3="7.32209"
                           yFract="0.82836255"
                           z3="1.08931"
                           zFract="0.1316462"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98791"
                           xFract="0.33802818"
                           y3="6.27875"
                           yFract="0.71032743"
                           z3="2.64708"
                           zFract="0.31990712"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59327"
                           xFract="0.51964574"
                           y3="7.19873"
                           yFract="0.81440659"
                           z3="4.14075"
                           zFract="0.50042137"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95341"
                           xFract="0.33412513"
                           y3="5.70516"
                           yFract="0.64543605"
                           z3="5.50885"
                           zFract="0.66576014"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39532"
                           xFract="0.49725126"
                           y3="7.21226"
                           yFract="0.81593726"
                           z3="6.97989"
                           zFract="0.84353949"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11706"
                           xFract="0.69203512"
                           y3="8.75531"
                           yFract="0.99050557"
                           z3="0.00401"
                           zFract="0.00048462"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11478"
                           xFract="0.80490916"
                           y3="1.44571"
                           yFract="0.16355604"
                           z3="1.42552"
                           zFract="0.17227813"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98841"
                           xFract="0.67748069"
                           y3="8.72368"
                           yFract="0.9869272"
                           z3="2.87646"
                           zFract="0.34762834"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12987"
                           xFract="0.80661632"
                           y3="1.75325"
                           yFract="0.19834865"
                           z3="3.92938"
                           zFract="0.47487671"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90087"
                           xFract="0.66757712"
                           y3="8.78842"
                           yFract="0.99425137"
                           z3="5.4569"
                           zFract="0.65948183"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24187"
                           xFract="0.8192871"
                           y3="1.81108"
                           yFract="0.20489107"
                           z3="6.87099"
                           zFract="0.83037861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85796"
                           xFract="0.66272262"
                           y3="3.02871"
                           yFract="0.34264396"
                           z3="0.26257"
                           zFract="0.03173233"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51887"
                           xFract="0.85062466"
                           y3="4.22613"
                           yFract="0.47811046"
                           z3="1.78809"
                           zFract="0.21609574"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.43775"
                           xFract="0.61518343"
                           y3="2.92732"
                           yFract="0.33117351"
                           z3="2.8378"
                           zFract="0.34295617"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.47572"
                           xFract="0.84574302"
                           y3="4.34794"
                           yFract="0.49189107"
                           z3="4.20148"
                           zFract="0.50776077"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65501"
                           xFract="0.63976249"
                           y3="3.10115"
                           yFract="0.35083924"
                           z3="5.52107"
                           zFract="0.66723696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58174"
                           xFract="0.85773727"
                           y3="4.34953"
                           yFract="0.49207095"
                           z3="6.84805"
                           zFract="0.82760625"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10336"
                           xFract="0.69048521"
                           y3="5.7472"
                           yFract="0.65019212"
                           z3="8.16884"
                           zFract="0.98722747"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6071"
                           xFract="0.8606063"
                           y3="7.4283"
                           yFract="0.8403783"
                           z3="1.31217"
                           zFract="0.15857946"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.26492"
                           xFract="0.70876281"
                           y3="6.03921"
                           yFract="0.68322779"
                           z3="2.82775"
                           zFract="0.3417416"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.55109"
                           xFract="0.85426977"
                           y3="7.34864"
                           yFract="0.8313662"
                           z3="4.36495"
                           zFract="0.52751658"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81046"
                           xFract="0.65734885"
                           y3="5.84014"
                           yFract="0.66070661"
                           z3="5.50432"
                           zFract="0.66521267"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.36171"
                           xFract="0.83284484"
                           y3="7.32763"
                           yFract="0.8289893"
                           z3="6.94412"
                           zFract="0.83921658"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s26s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s32;s3s7s20;s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s24s28s29s30s40s42s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.839">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66661"
                           xFract="0.98047076"
                           y3="0.24114"
                           yFract="0.02728065"
                           z3="8.00878"
                           zFract="0.96788376"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53723"
                           xFract="0.17390988"
                           y3="1.22414"
                           yFract="0.13848938"
                           z3="1.22485"
                           zFract="0.14802659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81078"
                           xFract="0.996781"
                           y3="0.13219"
                           yFract="0.01495492"
                           z3="3.01315"
                           zFract="0.36414772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67842"
                           xFract="0.18988298"
                           y3="1.4408"
                           yFract="0.16300056"
                           z3="4.07849"
                           zFract="0.49289708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51354"
                           xFract="0.96315365"
                           y3="0.31507"
                           yFract="0.03564449"
                           z3="5.55475"
                           zFract="0.67130728"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80133"
                           xFract="0.20378803"
                           y3="1.41309"
                           yFract="0.15986567"
                           z3="6.71375"
                           zFract="0.81137571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65005"
                           xFract="0.9785973"
                           y3="2.67352"
                           yFract="0.30246061"
                           z3="0.21808"
                           zFract="0.02635559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42186"
                           xFract="0.16085784"
                           y3="4.37842"
                           yFract="0.49533933"
                           z3="1.40432"
                           zFract="0.16971605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16674"
                           xFract="0.01886363"
                           y3="2.76658"
                           yFract="0.31298868"
                           z3="2.70864"
                           zFract="0.32734682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66167"
                           xFract="0.18798802"
                           y3="4.69206"
                           yFract="0.53082204"
                           z3="3.8373"
                           zFract="0.46374858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26097"
                           xFract="0.02952405"
                           y3="2.75114"
                           yFract="0.31124192"
                           z3="5.22966"
                           zFract="0.63201923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32753"
                           xFract="0.1501861"
                           y3="4.06954"
                           yFract="0.46039512"
                           z3="7.23899"
                           zFract="0.87485246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.58082"
                           xFract="0.97076517"
                           y3="5.87876"
                           yFract="0.66507577"
                           z3="0.05467"
                           zFract="0.00660702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1703"
                           xFract="0.13239836"
                           y3="7.6547"
                           yFract="0.86599138"
                           z3="1.18577"
                           zFract="0.14330367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2193"
                           xFract="0.02480984"
                           y3="6.01417"
                           yFract="0.68039497"
                           z3="2.80392"
                           zFract="0.33886168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27355"
                           xFract="0.14407923"
                           y3="7.46745"
                           yFract="0.84480741"
                           z3="4.32881"
                           zFract="0.52314896"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31359"
                           xFract="0.03547706"
                           y3="5.73132"
                           yFract="0.64839559"
                           z3="5.7104"
                           zFract="0.69011802"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33063"
                           xFract="0.15053681"
                           y3="7.59545"
                           yFract="0.85928831"
                           z3="6.89123"
                           zFract="0.83282468"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9370"
                           xFract="0.33226863"
                           y3="0.00656"
                           yFract="0.00074215"
                           z3="8.12641"
                           zFract="0.98209968"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5437"
                           xFract="0.51403778"
                           y3="1.2271"
                           yFract="0.13882425"
                           z3="1.39615"
                           zFract="0.16872868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79824"
                           xFract="0.31657044"
                           y3="8.66418"
                           yFract="0.98019585"
                           z3="2.47178"
                           zFract="0.29872162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13391"
                           xFract="0.46767743"
                           y3="1.37912"
                           yFract="0.15602258"
                           z3="4.09138"
                           zFract="0.49445487"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15463"
                           xFract="0.35688954"
                           y3="8.55956"
                           yFract="0.96835998"
                           z3="5.53045"
                           zFract="0.66837056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44445"
                           xFract="0.50280943"
                           y3="1.3744"
                           yFract="0.1554886"
                           z3="6.98332"
                           zFract="0.84395401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0181"
                           xFract="0.34144363"
                           y3="2.77665"
                           yFract="0.31412792"
                           z3="0.16864"
                           zFract="0.02038062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25169"
                           xFract="0.48100211"
                           y3="4.62382"
                           yFract="0.52310192"
                           z3="1.3534"
                           zFract="0.16356223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93517"
                           xFract="0.3320616"
                           y3="2.91983"
                           yFract="0.33032615"
                           z3="2.67495"
                           zFract="0.32327529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38324"
                           xFract="0.49588463"
                           y3="4.64441"
                           yFract="0.52543131"
                           z3="4.04285"
                           zFract="0.48858988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0133"
                           xFract="0.3409006"
                           y3="3.17248"
                           yFract="0.35890895"
                           z3="5.55905"
                           zFract="0.67182695"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35227"
                           xFract="0.49238093"
                           y3="4.60076"
                           yFract="0.52049309"
                           z3="7.03616"
                           zFract="0.85033988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55873"
                           xFract="0.28947419"
                           y3="5.98841"
                           yFract="0.67748069"
                           z3="8.12996"
                           zFract="0.98252871"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5072"
                           xFract="0.50990847"
                           y3="7.31937"
                           yFract="0.82805483"
                           z3="1.08522"
                           zFract="0.13115191"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99037"
                           xFract="0.33830648"
                           y3="6.30355"
                           yFract="0.7131331"
                           z3="2.63631"
                           zFract="0.31860554"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59648"
                           xFract="0.52000889"
                           y3="7.19972"
                           yFract="0.81451859"
                           z3="4.14323"
                           zFract="0.50072109"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.95166"
                           xFract="0.33392714"
                           y3="5.70333"
                           yFract="0.64522902"
                           z3="5.50679"
                           zFract="0.66551118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39484"
                           xFract="0.49719696"
                           y3="7.21495"
                           yFract="0.81624159"
                           z3="6.9795"
                           zFract="0.84349236"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11966"
                           xFract="0.69232926"
                           y3="8.75232"
                           yFract="0.9901673"
                           z3="0.00816"
                           zFract="0.00098616"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11441"
                           xFract="0.8048673"
                           y3="1.44493"
                           yFract="0.16346779"
                           z3="1.42924"
                           zFract="0.1727277"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99159"
                           xFract="0.67784045"
                           y3="8.71975"
                           yFract="0.98648259"
                           z3="2.87769"
                           zFract="0.34777699"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14531"
                           xFract="0.80836308"
                           y3="1.74566"
                           yFract="0.19748997"
                           z3="3.93263"
                           zFract="0.47526948"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89098"
                           xFract="0.66645824"
                           y3="8.7786"
                           yFract="0.99314041"
                           z3="5.44834"
                           zFract="0.65844733"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2399"
                           xFract="0.81906423"
                           y3="1.81731"
                           yFract="0.20559588"
                           z3="6.8738"
                           zFract="0.83071821"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.85035"
                           xFract="0.66186169"
                           y3="3.02486"
                           yFract="0.34220841"
                           z3="0.26572"
                           zFract="0.03211302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5234"
                           xFract="0.85113715"
                           y3="4.22368"
                           yFract="0.47783329"
                           z3="1.7867"
                           zFract="0.21592776"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.44411"
                           xFract="0.61590295"
                           y3="2.93016"
                           yFract="0.33149481"
                           z3="2.85119"
                           zFract="0.34457439"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4830"
                           xFract="0.84656662"
                           y3="4.36621"
                           yFract="0.49395799"
                           z3="4.20207"
                           zFract="0.50783207"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65413"
                           xFract="0.63966293"
                           y3="3.10125"
                           yFract="0.35085056"
                           z3="5.52568"
                           zFract="0.66779409"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5776"
                           xFract="0.8572689"
                           y3="4.3481"
                           yFract="0.49190917"
                           z3="6.85084"
                           zFract="0.82794343"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.10766"
                           xFract="0.69097168"
                           y3="5.74527"
                           yFract="0.64997378"
                           z3="8.17159"
                           zFract="0.98755981"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61537"
                           xFract="0.8615419"
                           y3="7.42418"
                           yFract="0.83991219"
                           z3="1.31277"
                           zFract="0.15865198"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.2679"
                           xFract="0.70909995"
                           y3="6.02454"
                           yFract="0.68156815"
                           z3="2.82403"
                           zFract="0.34129203"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.52906"
                           xFract="0.85177748"
                           y3="7.33846"
                           yFract="0.83021452"
                           z3="4.35249"
                           zFract="0.52601075"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.80288"
                           xFract="0.65649131"
                           y3="5.85075"
                           yFract="0.66190694"
                           z3="5.50784"
                           zFract="0.66563807"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37171"
                           xFract="0.83397616"
                           y3="7.32517"
                           yFract="0.828711"
                           z3="6.93306"
                           zFract="0.83787995"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14s16;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s32;s3s7s20;s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.840">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66248"
                           xFract="0.98000353"
                           y3="0.24819"
                           yFract="0.02807823"
                           z3="8.01191"
                           zFract="0.96826203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54139"
                           xFract="0.1743805"
                           y3="1.22165"
                           yFract="0.13820769"
                           z3="1.23272"
                           zFract="0.14897771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8278"
                           xFract="0.99870651"
                           y3="0.14135"
                           yFract="0.01599121"
                           z3="3.01862"
                           zFract="0.36480878"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69311"
                           xFract="0.19154489"
                           y3="1.44469"
                           yFract="0.16344064"
                           z3="4.08257"
                           zFract="0.49339015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51608"
                           xFract="0.963441"
                           y3="0.29964"
                           yFract="0.03389887"
                           z3="5.54626"
                           zFract="0.67028124"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79087"
                           xFract="0.20260467"
                           y3="1.41211"
                           yFract="0.1597548"
                           z3="6.70589"
                           zFract="0.81042581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64123"
                           xFract="0.97759947"
                           y3="2.67325"
                           yFract="0.30243007"
                           z3="0.22703"
                           zFract="0.02743722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41851"
                           xFract="0.16047885"
                           y3="4.37245"
                           yFract="0.49466393"
                           z3="1.41491"
                           zFract="0.17099588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17342"
                           xFract="0.01961935"
                           y3="2.7893"
                           yFract="0.31555904"
                           z3="2.71748"
                           zFract="0.32841516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65754"
                           xFract="0.18752078"
                           y3="4.6904"
                           yFract="0.53063425"
                           z3="3.83827"
                           zFract="0.46386581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26772"
                           xFract="0.03028769"
                           y3="2.74266"
                           yFract="0.31028256"
                           z3="5.2419"
                           zFract="0.63349847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32368"
                           xFract="0.14975054"
                           y3="4.07917"
                           yFract="0.46148458"
                           z3="7.22453"
                           zFract="0.87310493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.59198"
                           xFract="0.97202772"
                           y3="5.88083"
                           yFract="0.66530995"
                           z3="0.04698"
                           zFract="0.00567767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17253"
                           xFract="0.13265064"
                           y3="7.63541"
                           yFract="0.86380906"
                           z3="1.18807"
                           zFract="0.14358163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20759"
                           xFract="0.02348507"
                           y3="6.01872"
                           yFract="0.68090972"
                           z3="2.81101"
                           zFract="0.33971853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28079"
                           xFract="0.14489831"
                           y3="7.47379"
                           yFract="0.84552467"
                           z3="4.32697"
                           zFract="0.52292659"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3097"
                           xFract="0.03503697"
                           y3="5.74396"
                           yFract="0.64982558"
                           z3="5.70568"
                           zFract="0.6895476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3130"
                           xFract="0.14854229"
                           y3="7.60487"
                           yFract="0.86035401"
                           z3="6.8880"
                           zFract="0.83243432"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93204"
                           xFract="0.33170749"
                           y3="0.00355"
                           yFract="0.00040162"
                           z3="8.1343"
                           zFract="0.98305321"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53788"
                           xFract="0.51337936"
                           y3="1.21683"
                           yFract="0.13766239"
                           z3="1.40446"
                           zFract="0.16973297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79681"
                           xFract="0.31640866"
                           y3="8.6638"
                           yFract="0.98015286"
                           z3="2.47263"
                           zFract="0.29882434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13057"
                           xFract="0.46729957"
                           y3="1.36871"
                           yFract="0.15484487"
                           z3="4.08649"
                           zFract="0.4938639"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15159"
                           xFract="0.35654562"
                           y3="8.5593"
                           yFract="0.96833057"
                           z3="5.51877"
                           zFract="0.666959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43839"
                           xFract="0.50212385"
                           y3="1.3722"
                           yFract="0.1552397"
                           z3="6.98479"
                           zFract="0.84413167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01914"
                           xFract="0.34156129"
                           y3="2.77055"
                           yFract="0.31343781"
                           z3="0.1684"
                           zFract="0.02035162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2534"
                           xFract="0.48119557"
                           y3="4.62015"
                           yFract="0.52268672"
                           z3="1.34468"
                           zFract="0.16250839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94062"
                           xFract="0.33267817"
                           y3="2.91676"
                           yFract="0.32997884"
                           z3="2.67441"
                           zFract="0.32321003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38386"
                           xFract="0.49595477"
                           y3="4.6449"
                           yFract="0.52548674"
                           z3="4.04909"
                           zFract="0.489344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02065"
                           xFract="0.34173212"
                           y3="3.17794"
                           yFract="0.35952665"
                           z3="5.55604"
                           zFract="0.67146318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35355"
                           xFract="0.49252574"
                           y3="4.61049"
                           yFract="0.52159387"
                           z3="7.02322"
                           zFract="0.84877604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55441"
                           xFract="0.28898546"
                           y3="5.98122"
                           yFract="0.67666727"
                           z3="8.12952"
                           zFract="0.98247553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50656"
                           xFract="0.50983606"
                           y3="7.31648"
                           yFract="0.82772788"
                           z3="1.08232"
                           zFract="0.13080144"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99172"
                           xFract="0.33845921"
                           y3="6.32717"
                           yFract="0.71580528"
                           z3="2.62542"
                           zFract="0.31728945"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59855"
                           xFract="0.52024307"
                           y3="7.20164"
                           yFract="0.8147358"
                           z3="4.14494"
                           zFract="0.50092775"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94873"
                           xFract="0.33359567"
                           y3="5.70352"
                           yFract="0.64525052"
                           z3="5.50574"
                           zFract="0.66538428"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39521"
                           xFract="0.49723882"
                           y3="7.2175"
                           yFract="0.81653008"
                           z3="6.97882"
                           zFract="0.84341018"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12102"
                           xFract="0.69248312"
                           y3="8.74974"
                           yFract="0.98987542"
                           z3="0.01125"
                           zFract="0.00135959"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11486"
                           xFract="0.80491821"
                           y3="1.44404"
                           yFract="0.16336711"
                           z3="1.43433"
                           zFract="0.17334285"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99447"
                           xFract="0.67816627"
                           y3="8.71526"
                           yFract="0.98597463"
                           z3="2.87864"
                           zFract="0.3478918"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1608"
                           xFract="0.81011549"
                           y3="1.73795"
                           yFract="0.19661773"
                           z3="3.93723"
                           zFract="0.4758254"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88111"
                           xFract="0.66534163"
                           y3="8.76973"
                           yFract="0.99213693"
                           z3="5.44053"
                           zFract="0.65750347"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23668"
                           xFract="0.81869995"
                           y3="1.82324"
                           yFract="0.20626675"
                           z3="6.87568"
                           zFract="0.83094541"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84226"
                           xFract="0.66094645"
                           y3="3.02212"
                           yFract="0.34189842"
                           z3="0.26778"
                           zFract="0.03236197"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52681"
                           xFract="0.85152293"
                           y3="4.22209"
                           yFract="0.47765341"
                           z3="1.78385"
                           zFract="0.21558333"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.4514"
                           xFract="0.61672768"
                           y3="2.93379"
                           yFract="0.33190548"
                           z3="2.86355"
                           zFract="0.34606813"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49027"
                           xFract="0.84738909"
                           y3="4.38426"
                           yFract="0.49600002"
                           z3="4.20316"
                           zFract="0.5079638"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65329"
                           xFract="0.6395679"
                           y3="3.10125"
                           yFract="0.35085056"
                           z3="5.53006"
                           zFract="0.66832342"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5727"
                           xFract="0.85671456"
                           y3="4.34542"
                           yFract="0.49160597"
                           z3="6.85296"
                           zFract="0.82819964"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11153"
                           xFract="0.6914095"
                           y3="5.74326"
                           yFract="0.64974638"
                           z3="8.17572"
                           zFract="0.98805893"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62208"
                           xFract="0.86230101"
                           y3="7.4213"
                           yFract="0.83958637"
                           z3="1.3149"
                           zFract="0.15890939"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.26981"
                           xFract="0.70931603"
                           y3="6.00959"
                           yFract="0.67987682"
                           z3="2.8195"
                           zFract="0.34074457"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50744"
                           xFract="0.84933156"
                           y3="7.32764"
                           yFract="0.82899043"
                           z3="4.34022"
                           zFract="0.52452789"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79729"
                           xFract="0.6558589"
                           y3="5.8605"
                           yFract="0.66300998"
                           z3="5.51233"
                           zFract="0.6661807"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38199"
                           xFract="0.83513916"
                           y3="7.3226"
                           yFract="0.82842025"
                           z3="6.92038"
                           zFract="0.83634754"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1s3;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s6;;s14s16;s4;s16s18;s6s19;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s23s30s31s35;s32;s3s7s20;s34;s3s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s40s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.841">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65838"
                           xFract="0.97953969"
                           y3="0.25546"
                           yFract="0.0289007"
                           z3="8.01567"
                           zFract="0.96871644"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54389"
                           xFract="0.17466333"
                           y3="1.22115"
                           yFract="0.13815112"
                           z3="1.24099"
                           zFract="0.14997716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00477"
                           xFract="0.00053964"
                           y3="0.15054"
                           yFract="0.01703089"
                           z3="3.02281"
                           zFract="0.36531516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70854"
                           xFract="0.19329052"
                           y3="1.44709"
                           yFract="0.16371216"
                           z3="4.08687"
                           zFract="0.49390982"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.51952"
                           xFract="0.96383018"
                           y3="0.28431"
                           yFract="0.03216455"
                           z3="5.53753"
                           zFract="0.66922619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7792"
                           xFract="0.20128442"
                           y3="1.41171"
                           yFract="0.15970955"
                           z3="6.69788"
                           zFract="0.80945778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.63392"
                           xFract="0.97677248"
                           y3="2.67429"
                           yFract="0.30254773"
                           z3="0.23556"
                           zFract="0.02846809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41538"
                           xFract="0.16012474"
                           y3="4.36699"
                           yFract="0.49404623"
                           z3="1.42466"
                           zFract="0.1721742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18081"
                           xFract="0.02045539"
                           y3="2.81097"
                           yFract="0.31801061"
                           z3="2.72702"
                           zFract="0.3295681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65383"
                           xFract="0.18710106"
                           y3="4.68663"
                           yFract="0.53020774"
                           z3="3.84049"
                           zFract="0.4641341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27336"
                           xFract="0.03092576"
                           y3="2.73595"
                           yFract="0.30952344"
                           z3="5.25534"
                           zFract="0.63512273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31992"
                           xFract="0.14932516"
                           y3="4.08867"
                           yFract="0.46255934"
                           z3="7.20928"
                           zFract="0.87126192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.60553"
                           xFract="0.97356066"
                           y3="5.88117"
                           yFract="0.66534842"
                           z3="0.03923"
                           zFract="0.00474106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17489"
                           xFract="0.13291763"
                           y3="7.61511"
                           yFract="0.86151248"
                           z3="1.19015"
                           zFract="0.143833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19403"
                           xFract="0.021951"
                           y3="6.02377"
                           yFract="0.68148104"
                           z3="2.8170"
                           zFract="0.34044243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28917"
                           xFract="0.14584636"
                           y3="7.48033"
                           yFract="0.84626455"
                           z3="4.32541"
                           zFract="0.52273806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.3054"
                           xFract="0.03455051"
                           y3="5.75633"
                           yFract="0.65122502"
                           z3="5.70058"
                           zFract="0.68893125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2951"
                           xFract="0.14651723"
                           y3="7.6139"
                           yFract="0.86137559"
                           z3="6.88403"
                           zFract="0.83195454"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92816"
                           xFract="0.33126854"
                           y3="8.83837"
                           yFract="0.99990231"
                           z3="8.1429"
                           zFract="0.98409254"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53162"
                           xFract="0.51267115"
                           y3="1.20657"
                           yFract="0.13650165"
                           z3="1.41263"
                           zFract="0.17072034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79716"
                           xFract="0.31644825"
                           y3="8.66349"
                           yFract="0.98011779"
                           z3="2.47564"
                           zFract="0.29918811"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12839"
                           xFract="0.46705294"
                           y3="1.35787"
                           yFract="0.15361852"
                           z3="4.08215"
                           zFract="0.4933394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14799"
                           xFract="0.35613835"
                           y3="8.5595"
                           yFract="0.96835319"
                           z3="5.50688"
                           zFract="0.66552206"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43334"
                           xFract="0.50155254"
                           y3="1.37069"
                           yFract="0.15506888"
                           z3="6.98552"
                           zFract="0.84421989"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02067"
                           xFract="0.34173438"
                           y3="2.76523"
                           yFract="0.31283595"
                           z3="0.16763"
                           zFract="0.02025856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25534"
                           xFract="0.48141505"
                           y3="4.61697"
                           yFract="0.52232696"
                           z3="1.33612"
                           zFract="0.16147389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94617"
                           xFract="0.33330605"
                           y3="2.91396"
                           yFract="0.32966207"
                           z3="2.67358"
                           zFract="0.32310972"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38432"
                           xFract="0.49600681"
                           y3="4.64516"
                           yFract="0.52551615"
                           z3="4.05404"
                           zFract="0.48994222"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02775"
                           xFract="0.34253536"
                           y3="3.18287"
                           yFract="0.36008439"
                           z3="5.55261"
                           zFract="0.67104866"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35482"
                           xFract="0.49266942"
                           y3="4.61905"
                           yFract="0.52256228"
                           z3="7.01138"
                           zFract="0.84734514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55062"
                           xFract="0.28855669"
                           y3="5.97402"
                           yFract="0.67585272"
                           z3="8.12986"
                           zFract="0.98251662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50633"
                           xFract="0.50981004"
                           y3="7.31344"
                           yFract="0.82738396"
                           z3="1.08058"
                           zFract="0.13059116"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99192"
                           xFract="0.33848184"
                           y3="6.34935"
                           yFract="0.71831455"
                           z3="2.6145"
                           zFract="0.31596973"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59947"
                           xFract="0.52034715"
                           y3="7.2044"
                           yFract="0.81504805"
                           z3="4.14577"
                           zFract="0.50102805"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.94455"
                           xFract="0.33312278"
                           y3="5.70579"
                           yFract="0.64550733"
                           z3="5.50567"
                           zFract="0.66537582"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39635"
                           xFract="0.49736779"
                           y3="7.21995"
                           yFract="0.81680725"
                           z3="6.97788"
                           zFract="0.84329657"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12121"
                           xFract="0.69250462"
                           y3="8.74752"
                           yFract="0.98962427"
                           z3="0.01326"
                           zFract="0.00160251"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11606"
                           xFract="0.80505397"
                           y3="1.44302"
                           yFract="0.16325171"
                           z3="1.4408"
                           zFract="0.17412476"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99705"
                           xFract="0.67845815"
                           y3="8.71025"
                           yFract="0.98540784"
                           z3="2.87926"
                           zFract="0.34796673"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17631"
                           xFract="0.81187017"
                           y3="1.73017"
                           yFract="0.19573756"
                           z3="3.94317"
                           zFract="0.47654327"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8713"
                           xFract="0.6642318"
                           y3="8.7619"
                           yFract="0.99125111"
                           z3="5.43356"
                           zFract="0.65666113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23228"
                           xFract="0.81820217"
                           y3="1.82876"
                           yFract="0.20689124"
                           z3="6.87655"
                           zFract="0.83105056"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83368"
                           xFract="0.65997578"
                           y3="3.02039"
                           yFract="0.34170271"
                           z3="0.26881"
                           zFract="0.03248645"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52905"
                           xFract="0.85177634"
                           y3="4.2214"
                           yFract="0.47757535"
                           z3="1.77952"
                           zFract="0.21506004"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45964"
                           xFract="0.61765989"
                           y3="2.93812"
                           yFract="0.33239534"
                           z3="2.87488"
                           zFract="0.3474374"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49755"
                           xFract="0.84821269"
                           y3="4.4020"
                           yFract="0.49800698"
                           z3="4.20484"
                           zFract="0.50816683"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65254"
                           xFract="0.63948305"
                           y3="3.10114"
                           yFract="0.35083811"
                           z3="5.53416"
                           zFract="0.66881892"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56707"
                           xFract="0.85607762"
                           y3="4.34154"
                           yFract="0.49116702"
                           z3="6.85439"
                           zFract="0.82837246"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11501"
                           xFract="0.6918032"
                           y3="5.74122"
                           yFract="0.64951559"
                           z3="8.1812"
                           zFract="0.98872121"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62723"
                           xFract="0.86288364"
                           y3="7.41964"
                           yFract="0.83939857"
                           z3="1.31849"
                           zFract="0.15934325"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.27051"
                           xFract="0.70939522"
                           y3="5.99439"
                           yFract="0.67815722"
                           z3="2.81411"
                           zFract="0.34009317"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48634"
                           xFract="0.84694448"
                           y3="7.31631"
                           yFract="0.82770865"
                           z3="4.32813"
                           zFract="0.52306678"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79375"
                           xFract="0.65545842"
                           y3="5.86937"
                           yFract="0.66401346"
                           z3="5.5178"
                           zFract="0.66684177"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.39247"
                           xFract="0.83632478"
                           y3="7.31996"
                           yFract="0.82812158"
                           z3="6.90618"
                           zFract="0.83463143"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s3s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4;s16s18s19;s6;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.842">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65431"
                           xFract="0.97907924"
                           y3="0.26291"
                           yFract="0.02974353"
                           z3="8.02009"
                           zFract="0.96925061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54466"
                           xFract="0.17475045"
                           y3="1.22263"
                           yFract="0.13831855"
                           z3="1.24962"
                           zFract="0.15102012"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02016"
                           xFract="0.00228074"
                           y3="0.1597"
                           yFract="0.01806718"
                           z3="3.0257"
                           zFract="0.36566442"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72459"
                           xFract="0.19510628"
                           y3="1.4481"
                           yFract="0.16382642"
                           z3="4.09141"
                           zFract="0.49445849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.52375"
                           xFract="0.96430873"
                           y3="0.26913"
                           yFract="0.03044721"
                           z3="5.52862"
                           zFract="0.6681494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7665"
                           xFract="0.19984765"
                           y3="1.41181"
                           yFract="0.15972086"
                           z3="6.68985"
                           zFract="0.80848733"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62821"
                           xFract="0.97612649"
                           y3="2.67664"
                           yFract="0.30281359"
                           z3="0.24363"
                           zFract="0.02944338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41253"
                           xFract="0.15980232"
                           y3="4.36215"
                           yFract="0.49349867"
                           z3="1.43344"
                           zFract="0.17323529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18887"
                           xFract="0.02136724"
                           y3="2.83148"
                           yFract="0.32033094"
                           z3="2.73739"
                           zFract="0.33082134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65053"
                           xFract="0.18672773"
                           y3="4.6809"
                           yFract="0.52955949"
                           z3="3.84388"
                           zFract="0.46454379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27787"
                           xFract="0.03143598"
                           y3="2.7310"
                           yFract="0.30896344"
                           z3="5.26991"
                           zFract="0.63688356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31627"
                           xFract="0.14891223"
                           y3="4.09797"
                           yFract="0.46361147"
                           z3="7.19335"
                           zFract="0.86933673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.62135"
                           xFract="0.97535041"
                           y3="5.87984"
                           yFract="0.66519795"
                           z3="0.0314"
                           zFract="0.00379478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1774"
                           xFract="0.13320159"
                           y3="7.59399"
                           yFract="0.85912314"
                           z3="1.1920"
                           zFract="0.14405658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17876"
                           xFract="0.02022347"
                           y3="6.02924"
                           yFract="0.68209987"
                           z3="2.82198"
                           zFract="0.34104428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29863"
                           xFract="0.14691659"
                           y3="7.4870"
                           yFract="0.84701914"
                           z3="4.32407"
                           zFract="0.52257611"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30064"
                           xFract="0.034012"
                           y3="5.76839"
                           yFract="0.65258939"
                           z3="5.69507"
                           zFract="0.68826535"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27705"
                           xFract="0.1444752"
                           y3="7.62252"
                           yFract="0.86235079"
                           z3="6.8794"
                           zFract="0.83139499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92529"
                           xFract="0.33094385"
                           y3="8.8326"
                           yFract="0.99924954"
                           z3="8.15203"
                           zFract="0.98519593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52502"
                           xFract="0.51192448"
                           y3="1.19638"
                           yFract="0.13534884"
                           z3="1.42065"
                           zFract="0.17168958"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.79921"
                           xFract="0.31668017"
                           y3="8.66332"
                           yFract="0.98009856"
                           z3="2.48077"
                           zFract="0.29980809"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12751"
                           xFract="0.46695338"
                           y3="1.34668"
                           yFract="0.15235258"
                           z3="4.0783"
                           zFract="0.49287411"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14382"
                           xFract="0.35566659"
                           y3="8.56014"
                           yFract="0.9684256"
                           z3="5.49494"
                           zFract="0.66407907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42928"
                           xFract="0.50109322"
                           y3="1.3698"
                           yFract="0.15496819"
                           z3="6.9855"
                           zFract="0.84421747"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02262"
                           xFract="0.34195499"
                           y3="2.7607"
                           yFract="0.31232346"
                           z3="0.16628"
                           zFract="0.02009541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25745"
                           xFract="0.48165375"
                           y3="4.61433"
                           yFract="0.5220283"
                           z3="1.3278"
                           zFract="0.16046839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95187"
                           xFract="0.3339509"
                           y3="2.91147"
                           yFract="0.32938037"
                           z3="2.67244"
                           zFract="0.32297195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38458"
                           xFract="0.49603622"
                           y3="4.64525"
                           yFract="0.52552634"
                           z3="4.05767"
                           zFract="0.49038092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.03457"
                           xFract="0.34330692"
                           y3="3.18721"
                           yFract="0.36057538"
                           z3="5.5488"
                           zFract="0.67058821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35612"
                           xFract="0.49281649"
                           y3="4.62641"
                           yFract="0.52339493"
                           z3="7.00071"
                           zFract="0.84605564"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54735"
                           xFract="0.28818675"
                           y3="5.96686"
                           yFract="0.67504269"
                           z3="8.13089"
                           zFract="0.9826411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50659"
                           xFract="0.50983946"
                           y3="7.31026"
                           yFract="0.8270242"
                           z3="1.0799"
                           zFract="0.13050898"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.99095"
                           xFract="0.3383721"
                           y3="6.3698"
                           yFract="0.7206281"
                           z3="2.60366"
                           zFract="0.31465969"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5992"
                           xFract="0.52031661"
                           y3="7.20788"
                           yFract="0.81544175"
                           z3="4.14561"
                           zFract="0.50100872"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.93908"
                           xFract="0.33250394"
                           y3="5.71015"
                           yFract="0.64600058"
                           z3="5.50652"
                           zFract="0.66547855"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39816"
                           xFract="0.49757256"
                           y3="7.22237"
                           yFract="0.81708103"
                           z3="6.97669"
                           zFract="0.84315276"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.12033"
                           xFract="0.69240506"
                           y3="8.74561"
                           yFract="0.98940819"
                           z3="0.01416"
                           zFract="0.00171128"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11795"
                           xFract="0.80526779"
                           y3="1.44188"
                           yFract="0.16312274"
                           z3="1.44868"
                           zFract="0.17507708"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99935"
                           xFract="0.67871835"
                           y3="8.70476"
                           yFract="0.98478675"
                           z3="2.87951"
                           zFract="0.34799694"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19179"
                           xFract="0.81362145"
                           y3="1.72236"
                           yFract="0.194854"
                           z3="3.95042"
                           zFract="0.47741945"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.86161"
                           xFract="0.66313555"
                           y3="8.75515"
                           yFract="0.99048747"
                           z3="5.42751"
                           zFract="0.65592997"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22676"
                           xFract="0.81757768"
                           y3="1.83377"
                           yFract="0.20745803"
                           z3="6.8764"
                           zFract="0.83103243"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.82463"
                           xFract="0.65895193"
                           y3="3.01962"
                           yFract="0.34161559"
                           z3="0.26884"
                           zFract="0.03249008"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53007"
                           xFract="0.85189174"
                           y3="4.2216"
                           yFract="0.47759797"
                           z3="1.77369"
                           zFract="0.21435546"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46883"
                           xFract="0.61869957"
                           y3="2.94307"
                           yFract="0.33295534"
                           z3="2.8852"
                           zFract="0.3486846"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50487"
                           xFract="0.84904081"
                           y3="4.41937"
                           yFract="0.49997208"
                           z3="4.20714"
                           zFract="0.50844479"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65188"
                           xFract="0.63940838"
                           y3="3.1009"
                           yFract="0.35081096"
                           z3="5.53795"
                           zFract="0.66927695"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56079"
                           xFract="0.85536715"
                           y3="4.33655"
                           yFract="0.49060249"
                           z3="6.85514"
                           zFract="0.8284631"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11817"
                           xFract="0.69216069"
                           y3="5.73922"
                           yFract="0.64928933"
                           z3="8.18799"
                           zFract="0.9895418"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63083"
                           xFract="0.86329092"
                           y3="7.41915"
                           yFract="0.83934314"
                           z3="1.32347"
                           zFract="0.1599451"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.26988"
                           xFract="0.70932395"
                           y3="5.97894"
                           yFract="0.67640933"
                           z3="2.80778"
                           zFract="0.33932817"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46588"
                           xFract="0.8446298"
                           y3="7.3046"
                           yFract="0.82638387"
                           z3="4.31624"
                           zFract="0.52162984"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79226"
                           xFract="0.65528985"
                           y3="5.87733"
                           yFract="0.66491399"
                           z3="5.52422"
                           zFract="0.66761764"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40308"
                           xFract="0.83752511"
                           y3="7.31726"
                           yFract="0.82781612"
                           z3="6.89063"
                           zFract="0.83275216"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4;s16s18s19;s6;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s28s32;s23s28s33;s10s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.843">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65027"
                           xFract="0.97862218"
                           y3="0.27051"
                           yFract="0.03060333"
                           z3="8.0252"
                           zFract="0.96986816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5437"
                           xFract="0.17464184"
                           y3="1.22604"
                           yFract="0.13870433"
                           z3="1.2586"
                           zFract="0.15210538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03472"
                           xFract="0.00392794"
                           y3="0.16878"
                           yFract="0.01909442"
                           z3="3.02725"
                           zFract="0.36585174"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7411"
                           xFract="0.19697409"
                           y3="1.44783"
                           yFract="0.16379588"
                           z3="4.09622"
                           zFract="0.4950398"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5287"
                           xFract="0.96486873"
                           y3="0.25412"
                           yFract="0.0287491"
                           z3="5.51958"
                           zFract="0.66705689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75291"
                           xFract="0.19831018"
                           y3="1.41232"
                           yFract="0.15977856"
                           z3="6.68195"
                           zFract="0.80753259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62414"
                           xFract="0.97566605"
                           y3="2.68034"
                           yFract="0.30323218"
                           z3="0.25117"
                           zFract="0.03035461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41002"
                           xFract="0.15951836"
                           y3="4.3580"
                           yFract="0.49302917"
                           z3="1.4411"
                           zFract="0.17416102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19756"
                           xFract="0.02235035"
                           y3="2.8507"
                           yFract="0.32250534"
                           z3="2.74872"
                           zFract="0.3321906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64764"
                           xFract="0.18640078"
                           y3="4.67337"
                           yFract="0.52870761"
                           z3="3.84838"
                           zFract="0.46508763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28121"
                           xFract="0.03181384"
                           y3="2.72777"
                           yFract="0.30859802"
                           z3="5.28547"
                           zFract="0.63876403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31273"
                           xFract="0.14851175"
                           y3="4.1070"
                           yFract="0.46463305"
                           z3="7.17683"
                           zFract="0.86734025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.63927"
                           xFract="0.97737773"
                           y3="5.87693"
                           yFract="0.66486874"
                           z3="0.02352"
                           zFract="0.00284246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1801"
                           xFract="0.13350705"
                           y3="7.57222"
                           yFract="0.85666025"
                           z3="1.19363"
                           zFract="0.14425357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16195"
                           xFract="0.01832172"
                           y3="6.03502"
                           yFract="0.68275377"
                           z3="2.82607"
                           zFract="0.34153857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3091"
                           xFract="0.14810108"
                           y3="7.4937"
                           yFract="0.84777713"
                           z3="4.32287"
                           zFract="0.52243109"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29538"
                           xFract="0.03341692"
                           y3="5.78012"
                           yFract="0.65391643"
                           z3="5.68913"
                           zFract="0.68754748"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25899"
                           xFract="0.14243203"
                           y3="7.63074"
                           yFract="0.86328074"
                           z3="6.87421"
                           zFract="0.83076776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9233"
                           xFract="0.33071872"
                           y3="8.82553"
                           yFract="0.9984497"
                           z3="8.16155"
                           zFract="0.98634645"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51815"
                           xFract="0.51114726"
                           y3="1.18635"
                           yFract="0.13421413"
                           z3="1.42855"
                           zFract="0.17264432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80286"
                           xFract="0.31709311"
                           y3="8.66337"
                           yFract="0.98010421"
                           z3="2.48799"
                           zFract="0.30068064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12805"
                           xFract="0.46701448"
                           y3="1.33521"
                           yFract="0.15105495"
                           z3="4.07488"
                           zFract="0.4924608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13908"
                           xFract="0.35513034"
                           y3="8.56117"
                           yFract="0.96854213"
                           z3="5.48312"
                           zFract="0.66265059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42615"
                           xFract="0.50073912"
                           y3="1.36947"
                           yFract="0.15493085"
                           z3="6.98475"
                           zFract="0.84412683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02489"
                           xFract="0.3422118"
                           y3="2.75699"
                           yFract="0.31190374"
                           z3="0.16432"
                           zFract="0.01985854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25968"
                           xFract="0.48190604"
                           y3="4.61225"
                           yFract="0.52179298"
                           z3="1.31975"
                           zFract="0.15949553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95777"
                           xFract="0.33461838"
                           y3="2.90931"
                           yFract="0.329136"
                           z3="2.6710"
                           zFract="0.32279792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38463"
                           xFract="0.49604188"
                           y3="4.64526"
                           yFract="0.52552747"
                           z3="4.0600"
                           zFract="0.49066251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04108"
                           xFract="0.34404341"
                           y3="3.1909"
                           yFract="0.36099284"
                           z3="5.54462"
                           zFract="0.67008304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35746"
                           xFract="0.49296808"
                           y3="4.63258"
                           yFract="0.52409295"
                           z3="6.99128"
                           zFract="0.844916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54459"
                           xFract="0.28787451"
                           y3="5.9598"
                           yFract="0.67424398"
                           z3="8.13257"
                           zFract="0.98284413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50739"
                           xFract="0.50992996"
                           y3="7.30695"
                           yFract="0.82664973"
                           z3="1.08024"
                           zFract="0.13055007"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98877"
                           xFract="0.33812547"
                           y3="6.38826"
                           yFract="0.72271651"
                           z3="2.59299"
                           zFract="0.31337019"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59774"
                           xFract="0.52015144"
                           y3="7.21197"
                           yFract="0.81590446"
                           z3="4.1444"
                           zFract="0.50086249"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.9323"
                           xFract="0.33173691"
                           y3="5.71664"
                           yFract="0.64673481"
                           z3="5.50824"
                           zFract="0.66568641"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40056"
                           xFract="0.49784407"
                           y3="7.22483"
                           yFract="0.81735933"
                           z3="6.97529"
                           zFract="0.84298357"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11844"
                           xFract="0.69219124"
                           y3="8.74397"
                           yFract="0.98922265"
                           z3="0.01395"
                           zFract="0.0016859"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12044"
                           xFract="0.80554949"
                           y3="1.44065"
                           yFract="0.16298359"
                           z3="1.45793"
                           zFract="0.17619497"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00139"
                           xFract="0.67894914"
                           y3="8.69884"
                           yFract="0.98411701"
                           z3="2.87937"
                           zFract="0.34798002"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20721"
                           xFract="0.81536595"
                           y3="1.71458"
                           yFract="0.19397383"
                           z3="3.95895"
                           zFract="0.47845033"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.8521"
                           xFract="0.66205967"
                           y3="8.74956"
                           yFract="0.98985506"
                           z3="5.42242"
                           zFract="0.65531482"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22022"
                           xFract="0.81683779"
                           y3="1.83816"
                           yFract="0.20795468"
                           z3="6.8752"
                           zFract="0.83088741"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81513"
                           xFract="0.65787718"
                           y3="3.0197"
                           yFract="0.34162464"
                           z3="0.26793"
                           zFract="0.0323801"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52989"
                           xFract="0.85187138"
                           y3="4.22267"
                           yFract="0.47771902"
                           z3="1.76639"
                           zFract="0.21347324"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47897"
                           xFract="0.61984673"
                           y3="2.94852"
                           yFract="0.33357191"
                           z3="2.89453"
                           zFract="0.34981215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51226"
                           xFract="0.84987686"
                           y3="4.43629"
                           yFract="0.50188628"
                           z3="4.21011"
                           zFract="0.50880373"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65133"
                           xFract="0.63934616"
                           y3="3.10053"
                           yFract="0.3507691"
                           z3="5.54139"
                           zFract="0.66969269"/>
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                           id="a48"
                           x3="7.55389"
                           xFract="0.85458654"
                           y3="4.33051"
                           yFract="0.48991918"
                           z3="6.85521"
                           zFract="0.82847156"/>
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                           x3="6.12106"
                           xFract="0.69248765"
                           y3="5.73732"
                           yFract="0.64907438"
                           z3="8.19603"
                           zFract="0.99051345"/>
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                           id="a50"
                           x3="7.63292"
                           xFract="0.86352736"
                           y3="7.41979"
                           yFract="0.83941554"
                           z3="1.32972"
                           zFract="0.16070043"/>
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                           x3="6.26777"
                           xFract="0.70908524"
                           y3="5.96323"
                           yFract="0.67463203"
                           z3="2.80044"
                           zFract="0.33844111"/>
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                           id="a52"
                           x3="7.44615"
                           xFract="0.8423977"
                           y3="7.29262"
                           yFract="0.82502855"
                           z3="4.30458"
                           zFract="0.52022069"/>
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                           id="a53"
                           x3="5.79282"
                           xFract="0.6553532"
                           y3="5.88436"
                           yFract="0.66570931"
                           z3="5.53154"
                           zFract="0.66850229"/>
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                           id="a54"
                           x3="7.41374"
                           xFract="0.8387311"
                           y3="7.31451"
                           yFract="0.82750501"
                           z3="6.87389"
                           zFract="0.83072909"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s28s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s49s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.844">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64623"
                           xFract="0.97816513"
                           y3="0.27822"
                           yFract="0.03147558"
                           z3="8.03099"
                           zFract="0.9705679"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54103"
                           xFract="0.17433978"
                           y3="1.23133"
                           yFract="0.1393028"
                           z3="1.26791"
                           zFract="0.15323052"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04845"
                           xFract="0.00548124"
                           y3="0.17774"
                           yFract="0.02010808"
                           z3="3.02744"
                           zFract="0.3658747"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75792"
                           xFract="0.19887697"
                           y3="1.44642"
                           yFract="0.16363636"
                           z3="4.10132"
                           zFract="0.49565615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.53426"
                           xFract="0.96549774"
                           y3="0.23935"
                           yFract="0.02707814"
                           z3="5.51044"
                           zFract="0.66595229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73862"
                           xFract="0.19669353"
                           y3="1.41311"
                           yFract="0.15986793"
                           z3="6.67433"
                           zFract="0.8066117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62175"
                           xFract="0.97539566"
                           y3="2.68535"
                           yFract="0.30379897"
                           z3="0.25812"
                           zFract="0.03119453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40792"
                           xFract="0.15928078"
                           y3="4.35464"
                           yFract="0.49264905"
                           z3="1.44754"
                           zFract="0.17493931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20681"
                           xFract="0.02339683"
                           y3="2.86856"
                           yFract="0.32452588"
                           z3="2.7611"
                           zFract="0.33368676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64512"
                           xFract="0.18611569"
                           y3="4.66422"
                           yFract="0.52767245"
                           z3="3.85393"
                           zFract="0.46575836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28336"
                           xFract="0.03205708"
                           y3="2.72623"
                           yFract="0.3084238"
                           z3="5.30191"
                           zFract="0.64075085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30934"
                           xFract="0.14812823"
                           y3="4.1157"
                           yFract="0.4656173"
                           z3="7.15979"
                           zFract="0.86528091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.65911"
                           xFract="0.97962227"
                           y3="5.87253"
                           yFract="0.66437095"
                           z3="0.01558"
                           zFract="0.00188289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.18304"
                           xFract="0.13383966"
                           y3="7.54999"
                           yFract="0.85414533"
                           z3="1.19507"
                           zFract="0.1444276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14379"
                           xFract="0.01626725"
                           y3="6.04098"
                           yFract="0.68342804"
                           z3="2.82939"
                           zFract="0.3419398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3205"
                           xFract="0.14939078"
                           y3="7.50035"
                           yFract="0.84852946"
                           z3="4.32172"
                           zFract="0.52229211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28958"
                           xFract="0.03276076"
                           y3="5.7915"
                           yFract="0.65520387"
                           z3="5.68273"
                           zFract="0.68677403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24107"
                           xFract="0.14040471"
                           y3="7.63854"
                           yFract="0.86416317"
                           z3="6.86856"
                           zFract="0.83008494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92208"
                           xFract="0.3305807"
                           y3="8.81725"
                           yFract="0.99751296"
                           z3="8.17132"
                           zFract="0.98752718"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51111"
                           xFract="0.51035081"
                           y3="1.17656"
                           yFract="0.13310656"
                           z3="1.4363"
                           zFract="0.17358093"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.80797"
                           xFract="0.31767121"
                           y3="8.66373"
                           yFract="0.98014494"
                           z3="2.4972"
                           zFract="0.3017937"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13017"
                           xFract="0.46725432"
                           y3="1.32356"
                           yFract="0.14973697"
                           z3="4.07183"
                           zFract="0.4920922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13378"
                           xFract="0.35453074"
                           y3="8.56256"
                           yFract="0.96869938"
                           z3="5.4716"
                           zFract="0.66125837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42391"
                           xFract="0.5004857"
                           y3="1.36962"
                           yFract="0.15494782"
                           z3="6.98326"
                           zFract="0.84394676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02744"
                           xFract="0.34250029"
                           y3="2.7541"
                           yFract="0.31157679"
                           z3="0.16171"
                           zFract="0.01954311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26199"
                           xFract="0.48216737"
                           y3="4.61075"
                           yFract="0.52162328"
                           z3="1.31202"
                           zFract="0.15856134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96392"
                           xFract="0.33531414"
                           y3="2.90753"
                           yFract="0.32893463"
                           z3="2.66925"
                           zFract="0.32258643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38444"
                           xFract="0.49602038"
                           y3="4.64528"
                           yFract="0.52552973"
                           z3="4.06108"
                           zFract="0.49079303"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04727"
                           xFract="0.34474369"
                           y3="3.19389"
                           yFract="0.3613311"
                           z3="5.5401"
                           zFract="0.66953679"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35884"
                           xFract="0.49312421"
                           y3="4.63758"
                           yFract="0.52465861"
                           z3="6.98313"
                           zFract="0.84393105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54234"
                           xFract="0.28761996"
                           y3="5.95289"
                           yFract="0.67346224"
                           z3="8.13481"
                           zFract="0.98311484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5088"
                           xFract="0.51008948"
                           y3="7.30353"
                           yFract="0.82626282"
                           z3="1.08151"
                           zFract="0.13070355"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.98535"
                           xFract="0.33773856"
                           y3="6.40442"
                           yFract="0.72454472"
                           z3="2.58257"
                           zFract="0.3121109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59509"
                           xFract="0.51985164"
                           y3="7.2165"
                           yFract="0.81641694"
                           z3="4.14208"
                           zFract="0.50058211"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.92421"
                           xFract="0.33082167"
                           y3="5.72524"
                           yFract="0.64770775"
                           z3="5.51079"
                           zFract="0.66599459"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4035"
                           xFract="0.49817668"
                           y3="7.22736"
                           yFract="0.81764556"
                           z3="6.97369"
                           zFract="0.8427902"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.11562"
                           xFract="0.69187221"
                           y3="8.74259"
                           yFract="0.98906653"
                           z3="0.01261"
                           zFract="0.00152395"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12348"
                           xFract="0.80589341"
                           y3="1.43934"
                           yFract="0.16283539"
                           z3="1.46854"
                           zFract="0.17747722"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00316"
                           xFract="0.67914939"
                           y3="8.69255"
                           yFract="0.9834054"
                           z3="2.87878"
                           zFract="0.34790872"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22252"
                           xFract="0.817098"
                           y3="1.70686"
                           yFract="0.19310045"
                           z3="3.96874"
                           zFract="0.47963348"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.84282"
                           xFract="0.6610098"
                           y3="8.74514"
                           yFract="0.98935502"
                           z3="5.41836"
                           zFract="0.65482416"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21274"
                           xFract="0.81599157"
                           y3="1.84185"
                           yFract="0.20837214"
                           z3="6.87298"
                           zFract="0.83061911"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80521"
                           xFract="0.65675491"
                           y3="3.02052"
                           yFract="0.34171741"
                           z3="0.26612"
                           zFract="0.03216136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52851"
                           xFract="0.85171525"
                           y3="4.22459"
                           yFract="0.47793624"
                           z3="1.75762"
                           zFract="0.21241336"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.49009"
                           xFract="0.62110476"
                           y3="2.9544"
                           yFract="0.33423713"
                           z3="2.90288"
                           zFract="0.35082128"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51971"
                           xFract="0.85071969"
                           y3="4.4527"
                           yFract="0.50374277"
                           z3="4.21376"
                           zFract="0.50924484"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65089"
                           xFract="0.63929638"
                           y3="3.10004"
                           yFract="0.35071367"
                           z3="5.54442"
                           zFract="0.67005887"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54642"
                           xFract="0.85374145"
                           y3="4.32352"
                           yFract="0.48912838"
                           z3="6.85462"
                           zFract="0.82840025"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.12379"
                           xFract="0.6927965"
                           y3="5.73556"
                           yFract="0.64887527"
                           z3="8.20528"
                           zFract="0.99163134"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63354"
                           xFract="0.86359751"
                           y3="7.42147"
                           yFract="0.83960561"
                           z3="1.33708"
                           zFract="0.16158991"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.26406"
                           xFract="0.70866552"
                           y3="5.94727"
                           yFract="0.67282644"
                           z3="2.79204"
                           zFract="0.33742595"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42722"
                           xFract="0.84025611"
                           y3="7.28048"
                           yFract="0.82365513"
                           z3="4.29318"
                           zFract="0.51884297"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.79538"
                           xFract="0.65564282"
                           y3="5.89046"
                           yFract="0.66639941"
                           z3="5.53969"
                           zFract="0.66948724"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.4244"
                           xFract="0.83993708"
                           y3="7.31172"
                           yFract="0.82718937"
                           z3="6.85615"
                           zFract="0.82858516"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.845">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.64217"
                           xFract="0.97770582"
                           y3="0.28603"
                           yFract="0.03235914"
                           z3="8.03747"
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                           xFract="0.17385331"
                           y3="1.2384"
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                           z3="1.2775"
                           zFract="0.1543895"/>
                     <atom elementType="Cu"
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                           xFract="0.00694065"
                           y3="0.18652"
                           yFract="0.02110138"
                           z3="3.02626"
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                     <atom elementType="Cu"
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                           xFract="0.20079456"
                           y3="1.44399"
                           yFract="0.16336145"
                           z3="4.10677"
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                     <atom elementType="Cu"
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                           xFract="0.96618785"
                           y3="0.22488"
                           yFract="0.02544112"
                           z3="5.50123"
                           zFract="0.66483924"/>
                     <atom elementType="Cu"
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                           x3="1.72379"
                           xFract="0.19501578"
                           y3="1.41408"
                           yFract="0.15997767"
                           z3="6.66716"
                           zFract="0.80574518"/>
                     <atom elementType="Cu"
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                           x3="8.62102"
                           xFract="0.97531307"
                           y3="2.69167"
                           yFract="0.30451396"
                           z3="0.26442"
                           zFract="0.03195591"/>
                     <atom elementType="Cu"
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                           x3="1.40629"
                           xFract="0.15909637"
                           y3="4.35214"
                           yFract="0.49236622"
                           z3="1.45265"
                           zFract="0.17555687"/>
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                           x3="0.21648"
                           xFract="0.02449081"
                           y3="2.88497"
                           yFract="0.32638237"
                           z3="2.77462"
                           zFract="0.33532069"/>
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                           id="a10"
                           x3="1.64292"
                           xFract="0.18586679"
                           y3="4.65364"
                           yFract="0.52647551"
                           z3="3.86046"
                           zFract="0.46654753"/>
                     <atom elementType="Cu"
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                           x3="0.28427"
                           xFract="0.03216003"
                           y3="2.72631"
                           yFract="0.30843285"
                           z3="5.31905"
                           zFract="0.64282227"/>
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                           xFract="0.14776621"
                           y3="4.12402"
                           yFract="0.46655855"
                           z3="7.14228"
                           zFract="0.86316478"/>
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                           xFract="0.98205913"
                           y3="5.86676"
                           yFract="0.66371818"
                           z3="0.0076"
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                           y3="7.52751"
                           yFract="0.85160212"
                           z3="1.19635"
                           zFract="0.14458229"/>
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                           xFract="0.01408606"
                           y3="6.04697"
                           yFract="0.6841057"
                           z3="2.83206"
                           zFract="0.34226248"/>
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                           y3="7.50683"
                           yFract="0.84926255"
                           z3="4.32052"
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                           xFract="0.03204124"
                           y3="5.80248"
                           yFract="0.65644606"
                           z3="5.67583"
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                           yFract="0.86499808"
                           z3="6.86257"
                           zFract="0.82936103"/>
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                           y3="8.80786"
                           yFract="0.99645065"
                           z3="8.18124"
                           zFract="0.98872604"/>
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                           xFract="0.50954644"
                           y3="1.16708"
                           yFract="0.13203407"
                           z3="1.44389"
                           zFract="0.1744982"/>
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                           xFract="0.31839752"
                           y3="8.6645"
                           yFract="0.98023205"
                           z3="2.50831"
                           zFract="0.30313637"/>
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                           x3="4.13401"
                           xFract="0.46768874"
                           y3="1.31183"
                           yFract="0.14840993"
                           z3="4.06909"
                           zFract="0.49176106"/>
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                           x3="3.12794"
                           xFract="0.35387005"
                           y3="8.56429"
                           yFract="0.9688951"
                           z3="5.46059"
                           zFract="0.65992778"/>
                     <atom elementType="Cu"
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                           xFract="0.50032732"
                           y3="1.37019"
                           yFract="0.15501231"
                           z3="6.98106"
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                           xFract="0.3428114"
                           y3="2.75202"
                           yFract="0.31134148"
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                           zFract="0.01914792"/>
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                           xFract="0.4824321"
                           y3="4.60986"
                           yFract="0.5215226"
                           z3="1.30467"
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                           xFract="0.33604497"
                           y3="2.90615"
                           yFract="0.32877851"
                           z3="2.66719"
                           zFract="0.32233747"/>
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                           xFract="0.49596834"
                           y3="4.64543"
                           yFract="0.5255467"
                           z3="4.06096"
                           zFract="0.49077853"/>
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                           xFract="0.34540665"
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                           yFract="0.36158452"
                           z3="5.53527"
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                           y3="4.64141"
                           yFract="0.52509191"
                           z3="6.9763"
                           zFract="0.84310563"/>
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                           xFract="0.28742764"
                           y3="5.94617"
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                           z3="8.13756"
                           zFract="0.98344719"/>
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                           y3="7.3000"
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                           zFract="0.1309658"/>
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                           yFract="0.72608219"
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s13s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45s46;s42s46s47;s30s36s48;s13s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.846">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63808"
                           xFract="0.97724311"
                           y3="0.29389"
                           yFract="0.03324836"
                           z3="8.04465"
                           zFract="0.97221875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53091"
                           xFract="0.17319488"
                           y3="1.24713"
                           yFract="0.14109029"
                           z3="1.28737"
                           zFract="0.15558231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0734"
                           xFract="0.00830389"
                           y3="0.19506"
                           yFract="0.02206752"
                           z3="3.0237"
                           zFract="0.36542271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79173"
                           xFract="0.20270197"
                           y3="1.44071"
                           yFract="0.16299038"
                           z3="4.11261"
                           zFract="0.49702057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.54692"
                           xFract="0.96692999"
                           y3="0.2108"
                           yFract="0.02384822"
                           z3="5.49196"
                           zFract="0.66371893"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7086"
                           xFract="0.1932973"
                           y3="1.41511"
                           yFract="0.1600942"
                           z3="6.66062"
                           zFract="0.8049548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62193"
                           xFract="0.97541602"
                           y3="2.69923"
                           yFract="0.30536924"
                           z3="0.26999"
                           zFract="0.03262906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4052"
                           xFract="0.15897306"
                           y3="4.35057"
                           yFract="0.4921886"
                           z3="1.45638"
                           zFract="0.17600765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22645"
                           xFract="0.02561874"
                           y3="2.89989"
                           yFract="0.3280703"
                           z3="2.78932"
                           zFract="0.33709723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64102"
                           xFract="0.18565184"
                           y3="4.64182"
                           yFract="0.52513829"
                           z3="3.86792"
                           zFract="0.46744909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28394"
                           xFract="0.03212269"
                           y3="2.72798"
                           yFract="0.30862178"
                           z3="5.33673"
                           zFract="0.64495895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30318"
                           xFract="0.14743134"
                           y3="4.13192"
                           yFract="0.4674523"
                           z3="7.12437"
                           zFract="0.86100031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.70365"
                           xFract="0.98466117"
                           y3="5.85974"
                           yFract="0.662924"
                           z3="8.27413"
                           zFract="0.99995206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.18973"
                           xFract="0.13459651"
                           y3="7.50499"
                           yFract="0.84905439"
                           z3="1.1975"
                           zFract="0.14472127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10435"
                           xFract="0.01180532"
                           y3="6.05287"
                           yFract="0.68477318"
                           z3="2.8342"
                           zFract="0.3425211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34571"
                           xFract="0.15224284"
                           y3="7.51303"
                           yFract="0.84996397"
                           z3="4.31915"
                           zFract="0.52198152"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27629"
                           xFract="0.03125724"
                           y3="5.81303"
                           yFract="0.6576396"
                           z3="5.66839"
                           zFract="0.685041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20626"
                           xFract="0.13646658"
                           y3="7.65288"
                           yFract="0.86578548"
                           z3="6.85637"
                           zFract="0.82861175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92146"
                           xFract="0.33051056"
                           y3="8.79746"
                           yFract="0.99527408"
                           z3="8.19122"
                           zFract="0.98993215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49691"
                           xFract="0.50874434"
                           y3="1.15802"
                           yFract="0.1310091"
                           z3="1.45129"
                           zFract="0.17539251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.82194"
                           xFract="0.31925166"
                           y3="8.66578"
                           yFract="0.98037686"
                           z3="2.5212"
                           zFract="0.30469417"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13974"
                           xFract="0.46833699"
                           y3="1.30015"
                           yFract="0.14708855"
                           z3="4.0666"
                           zFract="0.49146014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.1216"
                           xFract="0.35315279"
                           y3="8.56633"
                           yFract="0.96912589"
                           z3="5.4503"
                           zFract="0.6586842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42186"
                           xFract="0.50025378"
                           y3="1.37111"
                           yFract="0.15511639"
                           z3="6.97816"
                           zFract="0.84333041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03307"
                           xFract="0.34313722"
                           y3="2.75076"
                           yFract="0.31119893"
                           z3="0.15448"
                           zFract="0.01866935"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26666"
                           xFract="0.4826957"
                           y3="4.6096"
                           yFract="0.52149318"
                           z3="1.29776"
                           zFract="0.15683797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97719"
                           xFract="0.3368154"
                           y3="2.90517"
                           yFract="0.32866764"
                           z3="2.66484"
                           zFract="0.32205347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3832"
                           xFract="0.4958801"
                           y3="4.64582"
                           yFract="0.52559082"
                           z3="4.05973"
                           zFract="0.49062988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05865"
                           xFract="0.34603113"
                           y3="3.19761"
                           yFract="0.36175196"
                           z3="5.53016"
                           zFract="0.66833551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36174"
                           xFract="0.49345229"
                           y3="4.6441"
                           yFract="0.52539623"
                           z3="6.97079"
                           zFract="0.84243973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53952"
                           xFract="0.28730093"
                           y3="5.93967"
                           yFract="0.67196664"
                           z3="8.14075"
                           zFract="0.98383271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51374"
                           xFract="0.51064835"
                           y3="7.29637"
                           yFract="0.8254528"
                           z3="1.08668"
                           zFract="0.13132836"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.97467"
                           xFract="0.33653031"
                           y3="6.42875"
                           yFract="0.72729723"
                           z3="2.56284"
                           zFract="0.30972648"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58625"
                           xFract="0.51885155"
                           y3="7.22626"
                           yFract="0.81752111"
                           z3="4.13407"
                           zFract="0.49961408"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.90427"
                           xFract="0.32856582"
                           y3="5.74866"
                           yFract="0.6503573"
                           z3="5.51817"
                           zFract="0.66688648"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41067"
                           xFract="0.49898784"
                           y3="7.23284"
                           yFract="0.81826552"
                           z3="6.97002"
                           zFract="0.84234667"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10758"
                           xFract="0.69096263"
                           y3="8.74054"
                           yFract="0.98883461"
                           z3="0.00656"
                           zFract="0.00079279"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13096"
                           xFract="0.80673963"
                           y3="1.43667"
                           yFract="0.16253332"
                           z3="1.49354"
                           zFract="0.18049854"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00598"
                           xFract="0.67946842"
                           y3="8.67911"
                           yFract="0.98188491"
                           z3="2.87618"
                           zFract="0.3475945"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2525"
                           xFract="0.8204897"
                           y3="1.69177"
                           yFract="0.19139329"
                           z3="3.99199"
                           zFract="0.48244331"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82527"
                           xFract="0.65902434"
                           y3="8.7400"
                           yFract="0.98877352"
                           z3="5.41354"
                           zFract="0.65424165"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19535"
                           xFract="0.8140242"
                           y3="1.84673"
                           yFract="0.20892422"
                           z3="6.86563"
                           zFract="0.82973084"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78433"
                           xFract="0.65439271"
                           y3="3.02395"
                           yFract="0.34210546"
                           z3="0.25997"
                           zFract="0.03141811"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52236"
                           xFract="0.85101949"
                           y3="4.23071"
                           yFract="0.47862861"
                           z3="1.73589"
                           zFract="0.20978723"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51527"
                           xFract="0.62395342"
                           y3="2.96708"
                           yFract="0.33567164"
                           z3="2.91665"
                           zFract="0.35248542"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53478"
                           xFract="0.85242459"
                           y3="4.4837"
                           yFract="0.50724986"
                           z3="4.22311"
                           zFract="0.51037481"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6503"
                           xFract="0.63922963"
                           y3="3.09872"
                           yFract="0.35056433"
                           z3="5.54904"
                           zFract="0.67061721"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52996"
                           xFract="0.85187929"
                           y3="4.30708"
                           yFract="0.48726849"
                           z3="6.8516"
                           zFract="0.82803528"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.12907"
                           xFract="0.69339383"
                           y3="5.73264"
                           yFract="0.64854492"
                           z3="8.22713"
                           zFract="0.99427198"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6306"
                           xFract="0.8632649"
                           y3="7.42767"
                           yFract="0.84030702"
                           z3="1.35446"
                           zFract="0.16369033"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.25127"
                           xFract="0.70721856"
                           y3="5.91466"
                           yFract="0.66913721"
                           z3="2.7719"
                           zFract="0.33499197"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39201"
                           xFract="0.83627274"
                           y3="7.25623"
                           yFract="0.82091168"
                           z3="4.27125"
                           zFract="0.51619267"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.80623"
                           xFract="0.6568703"
                           y3="5.8998"
                           yFract="0.66745606"
                           z3="5.55812"
                           zFract="0.67171455"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.44539"
                           xFract="0.84231172"
                           y3="7.30599"
                           yFract="0.82654112"
                           z3="6.81849"
                           zFract="0.82403384"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45s46;s13s42s46s47;s13s30s36s48;s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.847">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63395"
                           xFract="0.97677587"
                           y3="0.30176"
                           yFract="0.03413871"
                           z3="8.0525"
                           zFract="0.97316745"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52372"
                           xFract="0.17238146"
                           y3="1.25739"
                           yFract="0.14225102"
                           z3="1.29748"
                           zFract="0.15680414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0846"
                           xFract="0.00957097"
                           y3="0.2033"
                           yFract="0.02299973"
                           z3="3.01976"
                           zFract="0.36494655"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80831"
                           xFract="0.20457769"
                           y3="1.43672"
                           yFract="0.16253898"
                           z3="4.11888"
                           zFract="0.49777832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55386"
                           xFract="0.96771513"
                           y3="0.1972"
                           yFract="0.02230963"
                           z3="5.48263"
                           zFract="0.66259137"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69323"
                           xFract="0.19155846"
                           y3="1.41608"
                           yFract="0.16020394"
                           z3="6.65489"
                           zFract="0.80426232"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62443"
                           xFract="0.97569885"
                           y3="2.70797"
                           yFract="0.30635801"
                           z3="0.27476"
                           zFract="0.03320552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40469"
                           xFract="0.15891536"
                           y3="4.3500"
                           yFract="0.49212412"
                           z3="1.45867"
                           zFract="0.1762844"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23653"
                           xFract="0.02675911"
                           y3="2.91324"
                           yFract="0.32958061"
                           z3="2.80523"
                           zFract="0.33902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63935"
                           xFract="0.18546291"
                           y3="4.62895"
                           yFract="0.52368229"
                           z3="3.87627"
                           zFract="0.46845822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.28234"
                           xFract="0.03194168"
                           y3="2.73119"
                           yFract="0.30898494"
                           z3="5.35476"
                           zFract="0.64713792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30054"
                           xFract="0.14713267"
                           y3="4.13937"
                           yFract="0.46829513"
                           z3="7.10612"
                           zFract="0.85879474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.72782"
                           xFract="0.98739557"
                           y3="5.85159"
                           yFract="0.66200197"
                           z3="8.26613"
                           zFract="0.99898524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1935"
                           xFract="0.13502302"
                           y3="7.48266"
                           yFract="0.84652815"
                           z3="1.19857"
                           zFract="0.14485058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08357"
                           xFract="0.00945444"
                           y3="6.05851"
                           yFract="0.68541124"
                           z3="2.83591"
                           zFract="0.34272776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35926"
                           xFract="0.15377578"
                           y3="7.51883"
                           yFract="0.85062014"
                           z3="4.31748"
                           zFract="0.52177969"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26879"
                           xFract="0.03040875"
                           y3="5.8231"
                           yFract="0.65877884"
                           z3="5.66038"
                           zFract="0.68407297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18972"
                           xFract="0.13459538"
                           y3="7.65941"
                           yFract="0.86652423"
                           z3="6.85007"
                           zFract="0.82785037"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9218"
                           xFract="0.33054902"
                           y3="8.78618"
                           yFract="0.99399795"
                           z3="8.20116"
                           zFract="0.99113343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48995"
                           xFract="0.50795694"
                           y3="1.14945"
                           yFract="0.13003956"
                           z3="1.45844"
                           zFract="0.17625661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83045"
                           xFract="0.32021442"
                           y3="8.66763"
                           yFract="0.98058616"
                           z3="2.53571"
                           zFract="0.30644774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1475"
                           xFract="0.46921489"
                           y3="1.28866"
                           yFract="0.14578866"
                           z3="4.0643"
                           zFract="0.49118217"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11484"
                           xFract="0.35238802"
                           y3="8.56867"
                           yFract="0.96939062"
                           z3="5.44093"
                           zFract="0.65755181"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42192"
                           xFract="0.50026057"
                           y3="1.37233"
                           yFract="0.15525441"
                           z3="6.97458"
                           zFract="0.84289776"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03603"
                           xFract="0.34347209"
                           y3="2.75031"
                           yFract="0.31114802"
                           z3="0.14981"
                           zFract="0.01810496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26892"
                           xFract="0.48295138"
                           y3="4.6100"
                           yFract="0.52153843"
                           z3="1.29135"
                           zFract="0.15606331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98439"
                           xFract="0.33762995"
                           y3="2.9046"
                           yFract="0.32860315"
                           z3="2.66221"
                           zFract="0.32173562"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38205"
                           xFract="0.49575"
                           y3="4.64657"
                           yFract="0.52567567"
                           z3="4.05747"
                           zFract="0.49035675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0638"
                           xFract="0.34661376"
                           y3="3.19828"
                           yFract="0.36182775"
                           z3="5.5248"
                           zFract="0.66768774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36321"
                           xFract="0.49361859"
                           y3="4.64568"
                           yFract="0.52557498"
                           z3="6.96662"
                           zFract="0.84193577"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53903"
                           xFract="0.28724549"
                           y3="5.93344"
                           yFract="0.67126182"
                           z3="8.1443"
                           zFract="0.98426174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51738"
                           xFract="0.51106015"
                           y3="7.29265"
                           yFract="0.82503194"
                           z3="1.09047"
                           zFract="0.13178639"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.96739"
                           xFract="0.33570671"
                           y3="6.43641"
                           yFract="0.72816382"
                           z3="2.55368"
                           zFract="0.30861947"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58015"
                           xFract="0.51816144"
                           y3="7.23113"
                           yFract="0.81807206"
                           z3="4.12841"
                           zFract="0.49893005"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.89254"
                           xFract="0.32723878"
                           y3="5.76334"
                           yFract="0.65201807"
                           z3="5.52291"
                           zFract="0.66745933"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41477"
                           xFract="0.49945168"
                           y3="7.23584"
                           yFract="0.81860492"
                           z3="6.96801"
                           zFract="0.84210376"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.10253"
                           xFract="0.69039131"
                           y3="8.73989"
                           yFract="0.98876107"
                           z3="0.00186"
                           zFract="0.00022479"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13529"
                           xFract="0.8072295"
                           y3="1.4354"
                           yFract="0.16238965"
                           z3="1.50776"
                           zFract="0.18221707"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00702"
                           xFract="0.67958607"
                           y3="8.6721"
                           yFract="0.98109186"
                           z3="2.87414"
                           zFract="0.34734796"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26702"
                           xFract="0.82213237"
                           y3="1.68448"
                           yFract="0.19056856"
                           z3="4.00539"
                           zFract="0.48406273"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81714"
                           xFract="0.65810457"
                           y3="8.7393"
                           yFract="0.98869433"
                           z3="5.41284"
                           zFract="0.65415705"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18565"
                           xFract="0.81292682"
                           y3="1.84773"
                           yFract="0.20903736"
                           z3="6.86065"
                           zFract="0.829129"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77347"
                           xFract="0.6531641"
                           y3="3.02631"
                           yFract="0.34237245"
                           z3="0.25571"
                           zFract="0.03090328"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51776"
                           xFract="0.85049908"
                           y3="4.23474"
                           yFract="0.47908453"
                           z3="1.72305"
                           zFract="0.20823548"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.52934"
                           xFract="0.62554519"
                           y3="2.97372"
                           yFract="0.33642284"
                           z3="2.9221"
                           zFract="0.35314407"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54235"
                           xFract="0.853281"
                           y3="4.49812"
                           yFract="0.50888123"
                           z3="4.22877"
                           zFract="0.51105884"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65011"
                           xFract="0.63920814"
                           y3="3.09792"
                           yFract="0.35047383"
                           z3="5.55048"
                           zFract="0.67079124"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52106"
                           xFract="0.85087242"
                           y3="4.29783"
                           yFract="0.48622202"
                           z3="6.84926"
                           zFract="0.82775248"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13181"
                           xFract="0.69370381"
                           y3="5.73159"
                           yFract="0.64842613"
                           z3="8.23959"
                           zFract="0.9957778"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62719"
                           xFract="0.86287912"
                           y3="7.43205"
                           yFract="0.84080254"
                           z3="1.36409"
                           zFract="0.16485414"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.24195"
                           xFract="0.70616417"
                           y3="5.89809"
                           yFract="0.66726261"
                           z3="2.76015"
                           zFract="0.33357195"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3758"
                           xFract="0.83443887"
                           y3="7.24434"
                           yFract="0.81956654"
                           z3="4.2608"
                           zFract="0.51492976"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.81431"
                           xFract="0.65778441"
                           y3="5.90304"
                           yFract="0.66782261"
                           z3="5.56817"
                           zFract="0.67292913"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45557"
                           xFract="0.84346341"
                           y3="7.30307"
                           yFract="0.82621078"
                           z3="6.79904"
                           zFract="0.82168325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s32;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45;s13s42s46s47;s13s30s36s48;s37s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s13s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.848">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62975"
                           xFract="0.97630072"
                           y3="0.30959"
                           yFract="0.03502453"
                           z3="8.06102"
                           zFract="0.97419711"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51536"
                           xFract="0.17143568"
                           y3="1.26905"
                           yFract="0.14357014"
                           z3="1.30778"
                           zFract="0.15804892"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09494"
                           xFract="0.01074075"
                           y3="0.21115"
                           yFract="0.02388782"
                           z3="3.01447"
                           zFract="0.36430724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82438"
                           xFract="0.20639572"
                           y3="1.43221"
                           yFract="0.16202876"
                           z3="4.12561"
                           zFract="0.49859166"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56111"
                           xFract="0.96853534"
                           y3="0.18414"
                           yFract="0.02083212"
                           z3="5.47324"
                           zFract="0.66145657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67788"
                           xFract="0.18982189"
                           y3="1.41688"
                           yFract="0.16029444"
                           z3="6.65014"
                           zFract="0.80368827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.62846"
                           xFract="0.97615478"
                           y3="2.71779"
                           yFract="0.30746897"
                           z3="0.27866"
                           zFract="0.03367685"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40481"
                           xFract="0.15892894"
                           y3="4.35046"
                           yFract="0.49217616"
                           z3="1.45952"
                           zFract="0.17638713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24653"
                           xFract="0.02789043"
                           y3="2.92501"
                           yFract="0.33091218"
                           z3="2.82229"
                           zFract="0.34108175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63789"
                           xFract="0.18529774"
                           y3="4.61523"
                           yFract="0.52213011"
                           z3="3.88545"
                           zFract="0.46956764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27942"
                           xFract="0.03161134"
                           y3="2.7359"
                           yFract="0.30951779"
                           z3="5.37292"
                           zFract="0.64933261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29829"
                           xFract="0.14687812"
                           y3="4.14634"
                           yFract="0.46908366"
                           z3="7.08759"
                           zFract="0.85655534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.75286"
                           xFract="0.99022839"
                           y3="5.84245"
                           yFract="0.66096794"
                           z3="8.25813"
                           zFract="0.99801841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19753"
                           xFract="0.13547894"
                           y3="7.46077"
                           yFract="0.84405169"
                           z3="1.19961"
                           zFract="0.14497627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06243"
                           xFract="0.00706283"
                           y3="6.06375"
                           yFract="0.68600405"
                           z3="2.83727"
                           zFract="0.34289212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37323"
                           xFract="0.15535623"
                           y3="7.52412"
                           yFract="0.8512186"
                           z3="4.31538"
                           zFract="0.5215259"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26073"
                           xFract="0.0294969"
                           y3="5.83265"
                           yFract="0.65985925"
                           z3="5.65174"
                           zFract="0.6830288"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17398"
                           xFract="0.13281468"
                           y3="7.66549"
                           yFract="0.86721207"
                           z3="6.84383"
                           zFract="0.82709625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9224"
                           xFract="0.3306169"
                           y3="8.77416"
                           yFract="0.99263811"
                           z3="8.21101"
                           zFract="0.99232383"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48322"
                           xFract="0.50719556"
                           y3="1.1415"
                           yFract="0.12914016"
                           z3="1.46531"
                           zFract="0.17708687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.83972"
                           xFract="0.32126315"
                           y3="8.6701"
                           yFract="0.98086559"
                           z3="2.55169"
                           zFract="0.30837897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15744"
                           xFract="0.47033942"
                           y3="1.2775"
                           yFract="0.14452611"
                           z3="4.06217"
                           zFract="0.49092476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10774"
                           xFract="0.35158478"
                           y3="8.57131"
                           yFract="0.96968928"
                           z3="5.43272"
                           zFract="0.65655961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4226"
                           xFract="0.5003375"
                           y3="1.37378"
                           yFract="0.15541845"
                           z3="6.97034"
                           zFract="0.84238534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03901"
                           xFract="0.34380922"
                           y3="2.75064"
                           yFract="0.31118535"
                           z3="0.14443"
                           zFract="0.01745477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27107"
                           xFract="0.48319461"
                           y3="4.61108"
                           yFract="0.52166062"
                           z3="1.28549"
                           zFract="0.15535511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99202"
                           xFract="0.33849315"
                           y3="2.90444"
                           yFract="0.32858505"
                           z3="2.65932"
                           zFract="0.32138636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38049"
                           xFract="0.49557351"
                           y3="4.64777"
                           yFract="0.52581143"
                           z3="4.05429"
                           zFract="0.48997244"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06858"
                           xFract="0.34715454"
                           y3="3.19814"
                           yFract="0.36181191"
                           z3="5.51922"
                           zFract="0.66701338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36466"
                           xFract="0.49378263"
                           y3="4.6462"
                           yFract="0.52563381"
                           z3="6.96377"
                           zFract="0.84159134"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.53924"
                           xFract="0.28726925"
                           y3="5.92749"
                           yFract="0.67058869"
                           z3="8.14815"
                           zFract="0.98472702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52186"
                           xFract="0.51156698"
                           y3="7.28885"
                           yFract="0.82460204"
                           z3="1.09502"
                           zFract="0.13233627"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.95882"
                           xFract="0.33473717"
                           y3="6.44078"
                           yFract="0.7286582"
                           z3="2.54509"
                           zFract="0.30758134"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57298"
                           xFract="0.51735029"
                           y3="7.23578"
                           yFract="0.81859813"
                           z3="4.12172"
                           zFract="0.49812154"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87976"
                           xFract="0.32579295"
                           y3="5.77988"
                           yFract="0.65388928"
                           z3="5.52829"
                           zFract="0.66810951"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41915"
                           xFract="0.4999472"
                           y3="7.23905"
                           yFract="0.81896807"
                           z3="6.96592"
                           zFract="0.84185117"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09692"
                           xFract="0.68975664"
                           y3="8.73951"
                           yFract="0.98871808"
                           z3="8.27059"
                           zFract="0.99952424"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13998"
                           xFract="0.80776008"
                           y3="1.43427"
                           yFract="0.16226181"
                           z3="1.52295"
                           zFract="0.18405282"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00782"
                           xFract="0.67967658"
                           y3="8.66498"
                           yFract="0.98028636"
                           z3="2.8716"
                           zFract="0.347041"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.2811"
                           xFract="0.82372527"
                           y3="1.67741"
                           yFract="0.18976872"
                           z3="4.01989"
                           zFract="0.4858151"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80955"
                           xFract="0.6572459"
                           y3="8.73984"
                           yFract="0.98875542"
                           z3="5.41332"
                           zFract="0.65421506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17542"
                           xFract="0.81176948"
                           y3="1.84763"
                           yFract="0.20902604"
                           z3="6.85491"
                           zFract="0.8284353"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76243"
                           xFract="0.65191512"
                           y3="3.02894"
                           yFract="0.34266998"
                           z3="0.25072"
                           zFract="0.03030022"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5123"
                           xFract="0.84988138"
                           y3="4.23928"
                           yFract="0.47959815"
                           z3="1.7090"
                           zFract="0.20653749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.54441"
                           xFract="0.62725009"
                           y3="2.98047"
                           yFract="0.33718648"
                           z3="2.92659"
                           zFract="0.3536867"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54988"
                           xFract="0.85413288"
                           y3="4.5117"
                           yFract="0.51041756"
                           z3="4.23503"
                           zFract="0.51181538"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64995"
                           xFract="0.63919004"
                           y3="3.09707"
                           yFract="0.35037767"
                           z3="5.55124"
                           zFract="0.67088309"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5118"
                           xFract="0.84982482"
                           y3="4.28807"
                           yFract="0.48511786"
                           z3="6.84643"
                           zFract="0.82741047"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13472"
                           xFract="0.69403303"
                           y3="5.73085"
                           yFract="0.64834242"
                           z3="8.25294"
                           zFract="0.99739119"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62257"
                           xFract="0.86235645"
                           y3="7.43717"
                           yFract="0.84138178"
                           z3="1.37409"
                           zFract="0.16606267"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.23055"
                           xFract="0.70487447"
                           y3="5.88139"
                           yFract="0.6653733"
                           z3="2.7473"
                           zFract="0.33201899"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36055"
                           xFract="0.83271361"
                           y3="7.23274"
                           yFract="0.81825421"
                           z3="4.25072"
                           zFract="0.51371156"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.82396"
                           xFract="0.65887613"
                           y3="5.9053"
                           yFract="0.66807829"
                           z3="5.57858"
                           zFract="0.6741872"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46543"
                           xFract="0.84457889"
                           y3="7.30011"
                           yFract="0.82587591"
                           z3="6.77951"
                           zFract="0.819323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s7s20;s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s43;s20s22s26s27s28s38s40s43s44;s44;s24s28s29s30s40s42s45;s13s42s46s47;s13s30s36s48;s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s13s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.849">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62546"
                           xFract="0.97581538"
                           y3="0.31732"
                           yFract="0.03589904"
                           z3="8.07015"
                           zFract="0.9753005"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50604"
                           xFract="0.17038129"
                           y3="1.28194"
                           yFract="0.14502841"
                           z3="1.31823"
                           zFract="0.15931183"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10441"
                           xFract="0.01181211"
                           y3="0.21855"
                           yFract="0.02472499"
                           z3="3.00786"
                           zFract="0.36350841"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83974"
                           xFract="0.20813343"
                           y3="1.42735"
                           yFract="0.16147893"
                           z3="4.1328"
                           zFract="0.49946059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56861"
                           xFract="0.96938383"
                           y3="0.17175"
                           yFract="0.01943042"
                           z3="5.46378"
                           zFract="0.6603133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66271"
                           xFract="0.18810568"
                           y3="1.4174"
                           yFract="0.16035327"
                           z3="6.64655"
                           zFract="0.8032544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.63394"
                           xFract="0.97677474"
                           y3="2.72858"
                           yFract="0.30868966"
                           z3="0.2816"
                           zFract="0.03403216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4056"
                           xFract="0.15901831"
                           y3="4.35197"
                           yFract="0.49234699"
                           z3="1.45895"
                           zFract="0.17631824"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25627"
                           xFract="0.02899233"
                           y3="2.93516"
                           yFract="0.33206047"
                           z3="2.84044"
                           zFract="0.34327522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63662"
                           xFract="0.18515406"
                           y3="4.60086"
                           yFract="0.52050441"
                           z3="3.89543"
                           zFract="0.47077376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.27514"
                           xFract="0.03112713"
                           y3="2.74203"
                           yFract="0.31021129"
                           z3="5.39103"
                           zFract="0.65152125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29652"
                           xFract="0.14667788"
                           y3="4.15284"
                           yFract="0.46981902"
                           z3="7.06885"
                           zFract="0.85429056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.77847"
                           xFract="0.9931257"
                           y3="5.83244"
                           yFract="0.65983549"
                           z3="8.25015"
                           zFract="0.99705401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20178"
                           xFract="0.13595975"
                           y3="7.43957"
                           yFract="0.84165329"
                           z3="1.20065"
                           zFract="0.14510196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04122"
                           xFract="0.0046633"
                           y3="6.06844"
                           yFract="0.68653464"
                           z3="2.83836"
                           zFract="0.34302385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38745"
                           xFract="0.15696497"
                           y3="7.52876"
                           yFract="0.85174354"
                           z3="4.31271"
                           zFract="0.52120323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25216"
                           xFract="0.02852736"
                           y3="5.84164"
                           yFract="0.66087631"
                           z3="5.64246"
                           zFract="0.68190728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15922"
                           xFract="0.13114486"
                           y3="7.6711"
                           yFract="0.86784674"
                           z3="6.8378"
                           zFract="0.82636751"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92315"
                           xFract="0.33070175"
                           y3="8.76153"
                           yFract="0.99120925"
                           z3="8.2207"
                           zFract="0.99349489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47682"
                           xFract="0.50647152"
                           y3="1.13425"
                           yFract="0.12831995"
                           z3="1.47181"
                           zFract="0.17787241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.84958"
                           xFract="0.32237863"
                           y3="8.67318"
                           yFract="0.98121404"
                           z3="2.56892"
                           zFract="0.31046126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16967"
                           xFract="0.47172303"
                           y3="1.26683"
                           yFract="0.14331899"
                           z3="4.06015"
                           zFract="0.49068063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10042"
                           xFract="0.35075666"
                           y3="8.57424"
                           yFract="0.97002076"
                           z3="5.4259"
                           zFract="0.65573539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42382"
                           xFract="0.50047552"
                           y3="1.3754"
                           yFract="0.15560173"
                           z3="6.96547"
                           zFract="0.84179679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04194"
                           xFract="0.3441407"
                           y3="2.75173"
                           yFract="0.31130867"
                           z3="0.13834"
                           zFract="0.01671878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27307"
                           xFract="0.48342088"
                           y3="4.61284"
                           yFract="0.52185973"
                           z3="1.28025"
                           zFract="0.15472184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0001"
                           xFract="0.33940726"
                           y3="2.90469"
                           yFract="0.32861334"
                           z3="2.65619"
                           zFract="0.32100809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37847"
                           xFract="0.49534499"
                           y3="4.64953"
                           yFract="0.52601054"
                           z3="4.0503"
                           zFract="0.48949023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07298"
                           xFract="0.34765232"
                           y3="3.19717"
                           yFract="0.36170218"
                           z3="5.51346"
                           zFract="0.66631727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36605"
                           xFract="0.49393989"
                           y3="4.64572"
                           yFract="0.52557951"
                           z3="6.96218"
                           zFract="0.84139918"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5402"
                           xFract="0.28737786"
                           y3="5.92184"
                           yFract="0.66994949"
                           z3="8.1522"
                           zFract="0.98521647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52721"
                           xFract="0.51217224"
                           y3="7.28496"
                           yFract="0.82416196"
                           z3="1.10032"
                           zFract="0.13297679"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.94899"
                           xFract="0.33362508"
                           y3="6.4417"
                           yFract="0.72876228"
                           z3="2.53712"
                           zFract="0.30661814"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56483"
                           xFract="0.51642826"
                           y3="7.24004"
                           yFract="0.81908007"
                           z3="4.11408"
                           zFract="0.49719823"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86607"
                           xFract="0.32424418"
                           y3="5.79812"
                           yFract="0.6559528"
                           z3="5.53428"
                           zFract="0.66883342"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42374"
                           xFract="0.50046647"
                           y3="7.24245"
                           yFract="0.81935272"
                           z3="6.96378"
                           zFract="0.84159255"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.09085"
                           xFract="0.68906993"
                           y3="8.73943"
                           yFract="0.98870903"
                           z3="8.26374"
                           zFract="0.9986964"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14497"
                           xFract="0.80832461"
                           y3="1.43333"
                           yFract="0.16215546"
                           z3="1.53898"
                           zFract="0.18599009"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00835"
                           xFract="0.67973654"
                           y3="8.65784"
                           yFract="0.97947859"
                           z3="2.86857"
                           zFract="0.34667481"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29464"
                           xFract="0.82525708"
                           y3="1.6706"
                           yFract="0.18899829"
                           z3="4.03545"
                           zFract="0.48769557"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80259"
                           xFract="0.6564585"
                           y3="8.74159"
                           yFract="0.9889534"
                           z3="5.41496"
                           zFract="0.65441326"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16478"
                           xFract="0.81056576"
                           y3="1.84636"
                           yFract="0.20888237"
                           z3="6.84853"
                           zFract="0.82766426"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7513"
                           xFract="0.65065596"
                           y3="3.03172"
                           yFract="0.34298449"
                           z3="0.24505"
                           zFract="0.02961499"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50611"
                           xFract="0.8491811"
                           y3="4.24422"
                           yFract="0.48015702"
                           z3="1.69384"
                           zFract="0.20470536"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.56045"
                           xFract="0.62906473"
                           y3="2.98726"
                           yFract="0.33795464"
                           z3="2.93014"
                           zFract="0.35411572"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5573"
                           xFract="0.85497232"
                           y3="4.52435"
                           yFract="0.51184868"
                           z3="4.24183"
                           zFract="0.51263718"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64976"
                           xFract="0.63916854"
                           y3="3.0962"
                           yFract="0.35027924"
                           z3="5.55125"
                           zFract="0.6708843"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50222"
                           xFract="0.84874101"
                           y3="4.27793"
                           yFract="0.4839707"
                           z3="6.8432"
                           zFract="0.82702011"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13788"
                           xFract="0.69439053"
                           y3="5.73047"
                           yFract="0.64829943"
                           z3="8.26708"
                           zFract="0.99910005"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61686"
                           xFract="0.86171046"
                           y3="7.44299"
                           yFract="0.84204021"
                           z3="1.38425"
                           zFract="0.16729054"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.21702"
                           xFract="0.70334379"
                           y3="5.86463"
                           yFract="0.66347721"
                           z3="2.7334"
                           zFract="0.33033914"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34624"
                           xFract="0.83109469"
                           y3="7.22157"
                           yFract="0.81699052"
                           z3="4.24106"
                           zFract="0.51254412"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.83502"
                           xFract="0.66012737"
                           y3="5.90659"
                           yFract="0.66822423"
                           z3="5.58925"
                           zFract="0.6754767"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47489"
                           xFract="0.84564912"
                           y3="7.29715"
                           yFract="0.82554104"
                           z3="6.76016"
                           zFract="0.81698449"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s28;s29;s12s18s30;s21;s10s14s16s21s26s32;s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s7s20;s32s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s43;s20s22s26s27s28s38s40s44;s44;s24s28s29s30s40s42s45;s13s42s46s47;s13s30s36s48;s39;s28s34s44s46s50;s39s41s51;s28s30s34s36s46s48s52;s13s37s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.850">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62108"
                           xFract="0.97531986"
                           y3="0.32491"
                           yFract="0.03675771"
                           z3="8.07988"
                           zFract="0.9764764"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49599"
                           xFract="0.16924431"
                           y3="1.29593"
                           yFract="0.14661113"
                           z3="1.32874"
                           zFract="0.16058199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.11302"
                           xFract="0.01278618"
                           y3="0.2254"
                           yFract="0.02549995"
                           z3="2.99999"
                           zFract="0.36255729"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85418"
                           xFract="0.20976706"
                           y3="1.42233"
                           yFract="0.16091101"
                           z3="4.14047"
                           zFract="0.50038753"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57627"
                           xFract="0.97025042"
                           y3="0.1601"
                           yFract="0.01811243"
                           z3="5.45424"
                           zFract="0.65916036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6479"
                           xFract="0.18643019"
                           y3="1.41753"
                           yFract="0.16036798"
                           z3="6.64429"
                           zFract="0.80298128"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64076"
                           xFract="0.9775463"
                           y3="2.74025"
                           yFract="0.31000991"
                           z3="0.28352"
                           zFract="0.0342642"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40707"
                           xFract="0.15918462"
                           y3="4.35451"
                           yFract="0.49263434"
                           z3="1.45702"
                           zFract="0.176085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26554"
                           xFract="0.03004107"
                           y3="2.94369"
                           yFract="0.33302548"
                           z3="2.85955"
                           zFract="0.34558472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63554"
                           xFract="0.18503188"
                           y3="4.58605"
                           yFract="0.51882892"
                           z3="3.9062"
                           zFract="0.47207534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.26948"
                           xFract="0.03048681"
                           y3="2.74953"
                           yFract="0.31105978"
                           z3="5.40884"
                           zFract="0.65367364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29535"
                           xFract="0.14654551"
                           y3="4.15885"
                           yFract="0.47049894"
                           z3="7.04997"
                           zFract="0.85200885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8043"
                           xFract="0.9960479"
                           y3="5.82168"
                           yFract="0.65861819"
                           z3="8.24219"
                           zFract="0.99609202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20618"
                           xFract="0.13645753"
                           y3="7.41929"
                           yFract="0.83935898"
                           z3="1.20177"
                           zFract="0.14523731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02022"
                           xFract="0.00228753"
                           y3="6.07243"
                           yFract="0.68698604"
                           z3="2.83923"
                           zFract="0.34312899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4017"
                           xFract="0.1585771"
                           y3="7.53264"
                           yFract="0.85218249"
                           z3="4.30933"
                           zFract="0.52079474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24315"
                           xFract="0.02750804"
                           y3="5.85001"
                           yFract="0.66182322"
                           z3="5.63251"
                           zFract="0.6807048"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14561"
                           xFract="0.12960513"
                           y3="7.67622"
                           yFract="0.86842598"
                           z3="6.83213"
                           zFract="0.82568227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92394"
                           xFract="0.33079113"
                           y3="8.74845"
                           yFract="0.98972948"
                           z3="8.2302"
                           zFract="0.994643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47087"
                           xFract="0.50579838"
                           y3="1.12781"
                           yFract="0.12759138"
                           z3="1.47787"
                           zFract="0.17860478"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.85983"
                           xFract="0.32353823"
                           y3="8.67683"
                           yFract="0.98162697"
                           z3="2.58722"
                           zFract="0.31267287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18426"
                           xFract="0.47337362"
                           y3="1.25681"
                           yFract="0.14218541"
                           z3="4.05823"
                           zFract="0.4904486"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09303"
                           xFract="0.34992061"
                           y3="8.57746"
                           yFract="0.97038505"
                           z3="5.42067"
                           zFract="0.65510333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42549"
                           xFract="0.50066445"
                           y3="1.37715"
                           yFract="0.15579971"
                           z3="6.96002"
                           zFract="0.84113814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04477"
                           xFract="0.34446086"
                           y3="2.75356"
                           yFract="0.3115157"
                           z3="0.13156"
                           zFract="0.0158994"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27485"
                           xFract="0.48362225"
                           y3="4.61529"
                           yFract="0.5221369"
                           z3="1.27569"
                           zFract="0.15417075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00863"
                           xFract="0.34037227"
                           y3="2.90532"
                           yFract="0.32868461"
                           z3="2.65286"
                           zFract="0.32060565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37594"
                           xFract="0.49505876"
                           y3="4.65193"
                           yFract="0.52628206"
                           z3="4.04563"
                           zFract="0.48892585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07701"
                           xFract="0.34810824"
                           y3="3.19537"
                           yFract="0.36149854"
                           z3="5.50756"
                           zFract="0.66560423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36732"
                           xFract="0.49408356"
                           y3="4.64431"
                           yFract="0.52541999"
                           z3="6.96182"
                           zFract="0.84135568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5420"
                           xFract="0.2875815"
                           y3="5.91652"
                           yFract="0.66934763"
                           z3="8.15637"
                           zFract="0.98572043"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53341"
                           xFract="0.51287366"
                           y3="7.28101"
                           yFract="0.82371509"
                           z3="1.10635"
                           zFract="0.13370553"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.93795"
                           xFract="0.3323761"
                           y3="6.43906"
                           yFract="0.72846362"
                           z3="2.52983"
                           zFract="0.30573713"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5558"
                           xFract="0.51540668"
                           y3="7.24378"
                           yFract="0.81950318"
                           z3="4.10561"
                           zFract="0.4961746"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85158"
                           xFract="0.3226049"
                           y3="5.81793"
                           yFract="0.65819395"
                           z3="5.54084"
                           zFract="0.66962622"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4285"
                           xFract="0.50100498"
                           y3="7.24603"
                           yFract="0.81975773"
                           z3="6.96162"
                           zFract="0.84133151"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.08441"
                           xFract="0.68834136"
                           y3="8.73969"
                           yFract="0.98873845"
                           z3="8.25587"
                           zFract="0.99774529"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15027"
                           xFract="0.80892421"
                           y3="1.43268"
                           yFract="0.16208193"
                           z3="1.55568"
                           zFract="0.18800834"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00862"
                           xFract="0.67976709"
                           y3="8.65076"
                           yFract="0.97867762"
                           z3="2.86506"
                           zFract="0.34625062"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30756"
                           xFract="0.82671874"
                           y3="1.66408"
                           yFract="0.18826067"
                           z3="4.05199"
                           zFract="0.48969448"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79632"
                           xFract="0.65574917"
                           y3="8.74447"
                           yFract="0.98927922"
                           z3="5.41775"
                           zFract="0.65475044"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15385"
                           xFract="0.80932923"
                           y3="1.84381"
                           yFract="0.20859388"
                           z3="6.84161"
                           zFract="0.82682796"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74014"
                           xFract="0.64939341"
                           y3="3.03452"
                           yFract="0.34330126"
                           z3="0.23872"
                           zFract="0.02884999"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49936"
                           xFract="0.84841746"
                           y3="4.24943"
                           yFract="0.48074644"
                           z3="1.67768"
                           zFract="0.20275238"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.57742"
                           xFract="0.63098458"
                           y3="2.99404"
                           yFract="0.33872168"
                           z3="2.93277"
                           zFract="0.35443357"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5645"
                           xFract="0.85578687"
                           y3="4.53598"
                           yFract="0.5131644"
                           z3="4.24908"
                           zFract="0.51351336"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64951"
                           xFract="0.63914026"
                           y3="3.09535"
                           yFract="0.35018308"
                           z3="5.55042"
                           zFract="0.67078399"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49239"
                           xFract="0.84762893"
                           y3="4.26754"
                           yFract="0.48279526"
                           z3="6.83964"
                           zFract="0.82658988"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.14137"
                           xFract="0.69478536"
                           y3="5.73048"
                           yFract="0.64830056"
                           z3="0.00733"
                           zFract="0.00088585"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61014"
                           xFract="0.86095022"
                           y3="7.44943"
                           yFract="0.84276878"
                           z3="1.39438"
                           zFract="0.16851477"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.20134"
                           xFract="0.70156988"
                           y3="5.84789"
                           yFract="0.66158338"
                           z3="2.71857"
                           zFract="0.32854689"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.33284"
                           xFract="0.82957872"
                           y3="7.21093"
                           yFract="0.8157868"
                           z3="4.23184"
                           zFract="0.51142986"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.84728"
                           xFract="0.66151437"
                           y3="5.90687"
                           yFract="0.66825591"
                           z3="5.60003"
                           zFract="0.6767795"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48384"
                           xFract="0.84666165"
                           y3="7.29423"
                           yFract="0.82521069"
                           z3="6.74127"
                           zFract="0.81470158"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;s8s10s14;s15;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21s26;s10s14s16s21s26s32;s21s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s43;s20s22s26s27s28s38s40s44;s44;s24s28s29s30s40s42s45;s13s42s46s47;s26s32s44;s39s49;s28s34s44s46s50;s39s41s46s51;s28s30s34s36s46s48s52;s13s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.851">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6166"
                           xFract="0.97481303"
                           y3="0.33228"
                           yFract="0.03759149"
                           z3="8.09014"
                           zFract="0.97771635"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48548"
                           xFract="0.1680553"
                           y3="1.31087"
                           yFract="0.14830132"
                           z3="1.33927"
                           zFract="0.16185458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12075"
                           xFract="0.01366069"
                           y3="0.23162"
                           yFract="0.02620363"
                           z3="2.99095"
                           zFract="0.36146478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86755"
                           xFract="0.21127963"
                           y3="1.41733"
                           yFract="0.16034535"
                           z3="4.14861"
                           zFract="0.50137128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58405"
                           xFract="0.97113058"
                           y3="0.14929"
                           yFract="0.01688947"
                           z3="5.44459"
                           zFract="0.65799413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6336"
                           xFract="0.1848124"
                           y3="1.4172"
                           yFract="0.16033064"
                           z3="6.64348"
                           zFract="0.80288339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64883"
                           xFract="0.97845927"
                           y3="2.75265"
                           yFract="0.31141275"
                           z3="0.28436"
                           zFract="0.03436571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40923"
                           xFract="0.15942898"
                           y3="4.35803"
                           yFract="0.49303257"
                           z3="1.45385"
                           zFract="0.17570189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27416"
                           xFract="0.03101626"
                           y3="2.9506"
                           yFract="0.33380722"
                           z3="2.87947"
                           zFract="0.34799211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63466"
                           xFract="0.18493232"
                           y3="4.57102"
                           yFract="0.51712855"
                           z3="3.91771"
                           zFract="0.47346636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.2624"
                           xFract="0.02968583"
                           y3="2.75829"
                           yFract="0.31205081"
                           z3="5.42616"
                           zFract="0.65576681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2949"
                           xFract="0.1464946"
                           y3="4.16438"
                           yFract="0.47112456"
                           z3="7.03101"
                           zFract="0.84971749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83002"
                           xFract="0.99895766"
                           y3="5.81031"
                           yFract="0.65733188"
                           z3="8.23425"
                           zFract="0.99513245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21063"
                           xFract="0.13696097"
                           y3="7.4002"
                           yFract="0.83719929"
                           z3="1.20299"
                           zFract="0.14538475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83895"
                           xFract="0.99996793"
                           y3="6.07559"
                           yFract="0.68734353"
                           z3="2.83988"
                           zFract="0.34320755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41578"
                           xFract="0.16017"
                           y3="7.53565"
                           yFract="0.85252302"
                           z3="4.30511"
                           zFract="0.52028474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23379"
                           xFract="0.02644913"
                           y3="5.85772"
                           yFract="0.66269547"
                           z3="5.62189"
                           zFract="0.67942134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.13334"
                           xFract="0.128217"
                           y3="7.6808"
                           yFract="0.86894412"
                           z3="6.82695"
                           zFract="0.82505626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92467"
                           xFract="0.33087371"
                           y3="8.73506"
                           yFract="0.98821465"
                           z3="8.23947"
                           zFract="0.9957633"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46547"
                           xFract="0.50518747"
                           y3="1.12228"
                           yFract="0.12696576"
                           z3="1.4834"
                           zFract="0.17927309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.8703"
                           xFract="0.32472273"
                           y3="8.68095"
                           yFract="0.98209307"
                           z3="2.60636"
                           zFract="0.31498599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20123"
                           xFract="0.47529347"
                           y3="1.2476"
                           yFract="0.14114346"
                           z3="4.05641"
                           zFract="0.49022864"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08572"
                           xFract="0.34909362"
                           y3="8.58099"
                           yFract="0.9707844"
                           z3="5.41724"
                           zFract="0.65468881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42753"
                           xFract="0.50089524"
                           y3="1.37897"
                           yFract="0.15600561"
                           z3="6.95401"
                           zFract="0.84041182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04743"
                           xFract="0.34476179"
                           y3="2.7561"
                           yFract="0.31180305"
                           z3="0.12409"
                           zFract="0.01499663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27638"
                           xFract="0.48379534"
                           y3="4.61841"
                           yFract="0.52248987"
                           z3="1.27187"
                           zFract="0.15370909"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01761"
                           xFract="0.3413882"
                           y3="2.90632"
                           yFract="0.32879774"
                           z3="2.64936"
                           zFract="0.32018266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37285"
                           xFract="0.49470918"
                           y3="4.65504"
                           yFract="0.5266339"
                           z3="4.04038"
                           zFract="0.48829137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08068"
                           xFract="0.34852343"
                           y3="3.19274"
                           yFract="0.361201"
                           z3="5.50157"
                           zFract="0.66488033"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36844"
                           xFract="0.49421027"
                           y3="4.64205"
                           yFract="0.52516431"
                           z3="6.96259"
                           zFract="0.84144873"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54473"
                           xFract="0.28789035"
                           y3="5.91155"
                           yFract="0.66878536"
                           z3="8.16056"
                           zFract="0.9862268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54044"
                           xFract="0.51366897"
                           y3="7.2770"
                           yFract="0.82326143"
                           z3="1.11311"
                           zFract="0.1345225"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.92577"
                           xFract="0.33099816"
                           y3="6.43284"
                           yFract="0.72775994"
                           z3="2.52326"
                           zFract="0.30494312"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.54597"
                           xFract="0.51429459"
                           y3="7.24688"
                           yFract="0.81985389"
                           z3="4.09642"
                           zFract="0.49506397"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83646"
                           xFract="0.32089434"
                           y3="5.83913"
                           yFract="0.66059235"
                           z3="5.54795"
                           zFract="0.67048548"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43337"
                           xFract="0.50155593"
                           y3="7.24977"
                           yFract="0.82018084"
                           z3="6.95947"
                           zFract="0.84107167"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07768"
                           xFract="0.68757998"
                           y3="8.7403"
                           yFract="0.98880746"
                           z3="8.24703"
                           zFract="0.99667695"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15584"
                           xFract="0.80955436"
                           y3="1.43239"
                           yFract="0.16204912"
                           z3="1.57289"
                           zFract="0.19008821"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00859"
                           xFract="0.67976369"
                           y3="8.64381"
                           yFract="0.97789135"
                           z3="2.86113"
                           zFract="0.34577567"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31972"
                           xFract="0.82809443"
                           y3="1.65789"
                           yFract="0.18756038"
                           z3="4.06941"
                           zFract="0.49179973"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79083"
                           xFract="0.65512807"
                           y3="8.74841"
                           yFract="0.98972496"
                           z3="5.42164"
                           zFract="0.65522056"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14276"
                           xFract="0.80807459"
                           y3="1.83991"
                           yFract="0.20815266"
                           z3="6.83429"
                           zFract="0.82594332"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.72906"
                           xFract="0.64813991"
                           y3="3.03723"
                           yFract="0.34360785"
                           z3="0.2318"
                           zFract="0.02801369"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49221"
                           xFract="0.84760856"
                           y3="4.25481"
                           yFract="0.48135509"
                           z3="1.66064"
                           zFract="0.20069305"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.59529"
                           xFract="0.63300624"
                           y3="3.00078"
                           yFract="0.33948419"
                           z3="2.93449"
                           zFract="0.35464143"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57138"
                           xFract="0.85656522"
                           y3="4.54648"
                           yFract="0.51435229"
                           z3="4.25667"
                           zFract="0.51443063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64915"
                           xFract="0.63909953"
                           y3="3.09456"
                           yFract="0.3500937"
                           z3="5.54866"
                           zFract="0.67057129"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48236"
                           xFract="0.84649421"
                           y3="4.25704"
                           yFract="0.48160737"
                           z3="6.83585"
                           zFract="0.82613185"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.14524"
                           xFract="0.69522318"
                           y3="5.7309"
                           yFract="0.64834807"
                           z3="0.02259"
                           zFract="0.00273007"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6025"
                           xFract="0.86008589"
                           y3="7.45645"
                           yFract="0.84356296"
                           z3="1.4043"
                           zFract="0.16971363"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18353"
                           xFract="0.699555"
                           y3="5.83127"
                           yFract="0.65970313"
                           z3="2.70292"
                           zFract="0.32665554"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.32029"
                           xFract="0.82815891"
                           y3="7.20092"
                           yFract="0.81465435"
                           z3="4.22306"
                           zFract="0.51036877"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.86053"
                           xFract="0.66301337"
                           y3="5.90614"
                           yFract="0.66817332"
                           z3="5.61081"
                           zFract="0.67808229"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49219"
                           xFract="0.8476063"
                           y3="7.29139"
                           yFract="0.8248894"
                           z3="6.72311"
                           zFract="0.8125069"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;;;;;s10s12s16;s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s18s30;s21s26;s10s14s16s21s26s32;s21s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5;s20s26s38;s7s15s43;s20s22s26s27s28s38s40s44;s15s44;s24s28s29s30s40s42s45;s13s42s46s47;s26s32s44;s15s39s49;s15s26s28s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s13s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.852">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61202"
                           xFract="0.97429489"
                           y3="0.33939"
                           yFract="0.03839586"
                           z3="8.10089"
                           zFract="0.97901552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.47474"
                           xFract="0.16684026"
                           y3="1.32663"
                           yFract="0.15008428"
                           z3="1.34971"
                           zFract="0.16311628"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12757"
                           xFract="0.01443225"
                           y3="0.23712"
                           yFract="0.02682586"
                           z3="2.98085"
                           zFract="0.36024417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87967"
                           xFract="0.21265079"
                           y3="1.41253"
                           yFract="0.15980232"
                           z3="4.15719"
                           zFract="0.50240819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59189"
                           xFract="0.97201754"
                           y3="0.13942"
                           yFract="0.01577286"
                           z3="5.43481"
                           zFract="0.65681219"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61996"
                           xFract="0.18326928"
                           y3="1.41636"
                           yFract="0.16023561"
                           z3="6.64424"
                           zFract="0.80297523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65802"
                           xFract="0.97949896"
                           y3="2.76566"
                           yFract="0.3128846"
                           z3="0.28404"
                           zFract="0.03432704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41206"
                           xFract="0.15974915"
                           y3="4.36245"
                           yFract="0.49353261"
                           z3="1.44958"
                           zFract="0.17518585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28195"
                           xFract="0.03189756"
                           y3="2.9559"
                           yFract="0.33440682"
                           z3="2.89998"
                           zFract="0.3504708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63402"
                           xFract="0.18485992"
                           y3="4.55597"
                           yFract="0.51542591"
                           z3="3.92996"
                           zFract="0.4749468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.25389"
                           xFract="0.02872308"
                           y3="2.76819"
                           yFract="0.31317082"
                           z3="5.44279"
                           zFract="0.6577766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2953"
                           xFract="0.14653986"
                           y3="4.16944"
                           yFract="0.47169701"
                           z3="7.01205"
                           zFract="0.84742612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01604"
                           xFract="0.00181464"
                           y3="5.79844"
                           yFract="0.65598901"
                           z3="8.22632"
                           zFract="0.99417409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21502"
                           xFract="0.13745762"
                           y3="7.38253"
                           yFract="0.83520025"
                           z3="1.20435"
                           zFract="0.14554911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81923"
                           xFract="0.99773696"
                           y3="6.07778"
                           yFract="0.68759129"
                           z3="2.84032"
                           zFract="0.34326072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42946"
                           xFract="0.16171764"
                           y3="7.53768"
                           yFract="0.85275267"
                           z3="4.29992"
                           zFract="0.51965752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22418"
                           xFract="0.02536193"
                           y3="5.86473"
                           yFract="0.66348853"
                           z3="5.61061"
                           zFract="0.67805812"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12256"
                           xFract="0.12699744"
                           y3="7.68483"
                           yFract="0.86940004"
                           z3="6.82243"
                           zFract="0.82451"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92524"
                           xFract="0.3309382"
                           y3="8.7215"
                           yFract="0.98668058"
                           z3="8.24847"
                           zFract="0.99685098"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4607"
                           xFract="0.50464783"
                           y3="1.11774"
                           yFract="0.12645214"
                           z3="1.48829"
                           zFract="0.17986406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.88082"
                           xFract="0.32591287"
                           y3="8.68538"
                           yFract="0.98259425"
                           z3="2.62609"
                           zFract="0.31737042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22056"
                           xFract="0.47748032"
                           y3="1.23934"
                           yFract="0.14020899"
                           z3="4.05469"
                           zFract="0.49002078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07868"
                           xFract="0.34829717"
                           y3="8.58484"
                           yFract="0.97121996"
                           z3="5.41581"
                           zFract="0.65451599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42985"
                           xFract="0.50115771"
                           y3="1.38082"
                           yFract="0.1562149"
                           z3="6.94752"
                           zFract="0.83962748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04988"
                           xFract="0.34503897"
                           y3="2.75929"
                           yFract="0.31216394"
                           z3="0.11599"
                           zFract="0.01401772"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27759"
                           xFract="0.48393223"
                           y3="4.62217"
                           yFract="0.52291525"
                           z3="1.26883"
                           zFract="0.1533417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02704"
                           xFract="0.34245503"
                           y3="2.90764"
                           yFract="0.32894707"
                           z3="2.64574"
                           zFract="0.31974518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36919"
                           xFract="0.49429512"
                           y3="4.65888"
                           yFract="0.52706833"
                           z3="4.03468"
                           zFract="0.48760251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08399"
                           xFract="0.3488979"
                           y3="3.18931"
                           yFract="0.36081296"
                           z3="5.49555"
                           zFract="0.66415279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36936"
                           xFract="0.49431435"
                           y3="4.63903"
                           yFract="0.52482266"
                           z3="6.96443"
                           zFract="0.8416711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.54846"
                           xFract="0.28831233"
                           y3="5.90695"
                           yFract="0.66826496"
                           z3="8.16468"
                           zFract="0.98672472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54824"
                           xFract="0.5145514"
                           y3="7.27294"
                           yFract="0.82280211"
                           z3="1.12059"
                           zFract="0.13542648"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.91256"
                           xFract="0.32950368"
                           y3="6.42308"
                           yFract="0.72665577"
                           z3="2.51747"
                           zFract="0.30424338"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53548"
                           xFract="0.51310784"
                           y3="7.24925"
                           yFract="0.82012202"
                           z3="4.08667"
                           zFract="0.49388565"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82087"
                           xFract="0.31913061"
                           y3="5.86152"
                           yFract="0.66312537"
                           z3="5.55556"
                           zFract="0.67140517"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43834"
                           xFract="0.5021182"
                           y3="7.25363"
                           yFract="0.82061753"
                           z3="6.95736"
                           zFract="0.84081667"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.07078"
                           xFract="0.68679937"
                           y3="8.7413"
                           yFract="0.98892059"
                           z3="8.2373"
                           zFract="0.99550105"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16167"
                           xFract="0.81021392"
                           y3="1.43254"
                           yFract="0.16206609"
                           z3="1.59042"
                           zFract="0.19220676"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00826"
                           xFract="0.67972636"
                           y3="8.63709"
                           yFract="0.97713111"
                           z3="2.85682"
                           zFract="0.34525479"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33102"
                           xFract="0.82937282"
                           y3="1.65207"
                           yFract="0.18690195"
                           z3="4.0876"
                           zFract="0.49399804"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78618"
                           xFract="0.65460201"
                           y3="8.75328"
                           yFract="0.99027591"
                           z3="5.42657"
                           zFract="0.65581636"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13163"
                           xFract="0.80681543"
                           y3="1.83458"
                           yFract="0.20754967"
                           z3="6.82668"
                           zFract="0.82502363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71815"
                           xFract="0.64690564"
                           y3="3.03974"
                           yFract="0.34389181"
                           z3="0.22433"
                           zFract="0.02711092"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48484"
                           xFract="0.84677478"
                           y3="4.26021"
                           yFract="0.481966"
                           z3="1.64285"
                           zFract="0.19854308"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.61398"
                           xFract="0.63512068"
                           y3="3.00744"
                           yFract="0.34023765"
                           z3="2.93532"
                           zFract="0.35474174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57782"
                           xFract="0.85729379"
                           y3="4.55574"
                           yFract="0.51539989"
                           z3="4.26448"
                           zFract="0.51537449"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64861"
                           xFract="0.63903844"
                           y3="3.09388"
                           yFract="0.35001677"
                           z3="5.5459"
                           zFract="0.67023773"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47222"
                           xFract="0.84534705"
                           y3="4.24656"
                           yFract="0.48042175"
                           z3="6.83193"
                           zFract="0.8256581"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.14954"
                           xFract="0.69570964"
                           y3="5.73176"
                           yFract="0.64844537"
                           z3="0.03817"
                           zFract="0.00461295"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59407"
                           xFract="0.85913219"
                           y3="7.46398"
                           yFract="0.84441485"
                           z3="1.41381"
                           zFract="0.17086295"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16366"
                           xFract="0.69730707"
                           y3="5.81488"
                           yFract="0.6578489"
                           z3="2.68664"
                           zFract="0.32468806"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.30851"
                           xFract="0.82682622"
                           y3="7.19164"
                           yFract="0.81360448"
                           z3="4.21476"
                           zFract="0.50936569"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.8745"
                           xFract="0.66459382"
                           y3="5.90437"
                           yFract="0.66797308"
                           z3="5.62147"
                           zFract="0.67937058"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49984"
                           xFract="0.84847176"
                           y3="7.28871"
                           yFract="0.8245862"
                           z3="6.70597"
                           zFract="0.81043548"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;s4;;;s2s4s8;s8s9;s4s6s9;s11;s12;;;;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s13s18s30;s21s26;s10s14s16s21s26s32;s21s23s28s33;s10s16s17s28s29s30s31s34;s19s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5;s20s25s26s38;s7s15s43;s20s22s26s27s28s38s40s44;s15s44;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s15s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.853">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60736"
                           xFract="0.97376769"
                           y3="0.34616"
                           yFract="0.03916177"
                           z3="8.11207"
                           zFract="0.98036665"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46406"
                           xFract="0.16563201"
                           y3="1.34308"
                           yFract="0.1519453"
                           z3="1.35997"
                           zFract="0.16435623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13347"
                           xFract="0.01509973"
                           y3="0.24183"
                           yFract="0.02735871"
                           z3="2.96981"
                           zFract="0.35890996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89042"
                           xFract="0.21386696"
                           y3="1.40813"
                           yFract="0.15930454"
                           z3="4.16616"
                           zFract="0.50349224"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59975"
                           xFract="0.97290676"
                           y3="0.13056"
                           yFract="0.01477051"
                           z3="5.42489"
                           zFract="0.65561333"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60707"
                           xFract="0.18181101"
                           y3="1.41497"
                           yFract="0.16007836"
                           z3="6.64667"
                           zFract="0.80326891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66821"
                           xFract="0.98065177"
                           y3="2.77914"
                           yFract="0.31440961"
                           z3="0.28252"
                           zFract="0.03414334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41555"
                           xFract="0.16014398"
                           y3="4.36767"
                           yFract="0.49412316"
                           z3="1.4444"
                           zFract="0.17455983"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28875"
                           xFract="0.03266686"
                           y3="2.95962"
                           yFract="0.33482767"
                           z3="2.92086"
                           zFract="0.35299421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63366"
                           xFract="0.18481919"
                           y3="4.54112"
                           yFract="0.5137459"
                           z3="3.94291"
                           zFract="0.47651185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.24395"
                           xFract="0.02759855"
                           y3="2.77909"
                           yFract="0.31440396"
                           z3="5.45854"
                           zFract="0.65968003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29667"
                           xFract="0.14669485"
                           y3="4.17407"
                           yFract="0.47222081"
                           z3="6.99319"
                           zFract="0.84514683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04051"
                           xFract="0.00458298"
                           y3="5.7862"
                           yFract="0.65460427"
                           z3="8.21838"
                           zFract="0.99321451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21921"
                           xFract="0.13793164"
                           y3="7.36649"
                           yFract="0.83338561"
                           z3="1.20589"
                           zFract="0.14573522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80054"
                           xFract="0.99562253"
                           y3="6.07891"
                           yFract="0.68771913"
                           z3="2.84053"
                           zFract="0.3432861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4425"
                           xFract="0.16319288"
                           y3="7.53866"
                           yFract="0.85286354"
                           z3="4.29364"
                           zFract="0.51889856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21446"
                           xFract="0.02426228"
                           y3="5.87101"
                           yFract="0.66419899"
                           z3="5.59868"
                           zFract="0.67661635"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11342"
                           xFract="0.12596341"
                           y3="7.68825"
                           yFract="0.86978696"
                           z3="6.81869"
                           zFract="0.82405801"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9256"
                           xFract="0.33097892"
                           y3="8.70791"
                           yFract="0.98514311"
                           z3="8.25719"
                           zFract="0.99790481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45666"
                           xFract="0.50419078"
                           y3="1.11429"
                           yFract="0.12606184"
                           z3="1.49247"
                           zFract="0.18036923"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.89124"
                           xFract="0.32709171"
                           y3="8.68995"
                           yFract="0.98311126"
                           z3="2.64617"
                           zFract="0.31979714"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24217"
                           xFract="0.4799251"
                           y3="1.23219"
                           yFract="0.1394001"
                           z3="4.05309"
                           zFract="0.48982741"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07208"
                           xFract="0.3475505"
                           y3="8.58903"
                           yFract="0.97169398"
                           z3="5.41652"
                           zFract="0.65460179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43234"
                           xFract="0.50143941"
                           y3="1.38268"
                           yFract="0.15642533"
                           z3="6.94059"
                           zFract="0.83878997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05206"
                           xFract="0.3452856"
                           y3="2.76311"
                           yFract="0.31259611"
                           z3="0.10728"
                           zFract="0.01296509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27845"
                           xFract="0.48402953"
                           y3="4.62654"
                           yFract="0.52340964"
                           z3="1.26661"
                           zFract="0.15307341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03688"
                           xFract="0.34356825"
                           y3="2.90926"
                           yFract="0.32913035"
                           z3="2.64203"
                           zFract="0.31929681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3649"
                           xFract="0.49380979"
                           y3="4.66349"
                           yFract="0.52758986"
                           z3="4.02864"
                           zFract="0.48687256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08698"
                           xFract="0.34923616"
                           y3="3.18508"
                           yFract="0.36033441"
                           z3="5.48953"
                           zFract="0.66342526"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37004"
                           xFract="0.49439128"
                           y3="4.63536"
                           yFract="0.52440746"
                           z3="6.96722"
                           zFract="0.84200828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55327"
                           xFract="0.28885649"
                           y3="5.90274"
                           yFract="0.66778867"
                           z3="8.16863"
                           zFract="0.98720209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.55673"
                           xFract="0.51551189"
                           y3="7.26886"
                           yFract="0.82234053"
                           z3="1.1288"
                           zFract="0.13641868"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.89846"
                           xFract="0.32790852"
                           y3="6.40986"
                           yFract="0.72516016"
                           z3="2.51249"
                           zFract="0.30364154"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52444"
                           xFract="0.51185886"
                           y3="7.25082"
                           yFract="0.82029963"
                           z3="4.07652"
                           zFract="0.492659"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80497"
                           xFract="0.31733181"
                           y3="5.88488"
                           yFract="0.66576813"
                           z3="5.56367"
                           zFract="0.67238529"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44335"
                           xFract="0.50268499"
                           y3="7.25754"
                           yFract="0.82105988"
                           z3="6.95533"
                           zFract="0.84057134"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.06378"
                           xFract="0.68600745"
                           y3="8.74271"
                           yFract="0.98908011"
                           z3="8.22675"
                           zFract="0.99422605"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16776"
                           xFract="0.81090289"
                           y3="1.43321"
                           yFract="0.16214189"
                           z3="1.60808"
                           zFract="0.19434103"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00758"
                           xFract="0.67964943"
                           y3="8.63068"
                           yFract="0.97640593"
                           z3="2.85219"
                           zFract="0.34469524"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34134"
                           xFract="0.83054034"
                           y3="1.64665"
                           yFract="0.18628878"
                           z3="4.10643"
                           zFract="0.4962737"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78245"
                           xFract="0.65418003"
                           y3="8.75896"
                           yFract="0.9909185"
                           z3="5.43248"
                           zFract="0.6565306"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12059"
                           xFract="0.80556646"
                           y3="1.82778"
                           yFract="0.20678037"
                           z3="6.81892"
                           zFract="0.82408581"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70749"
                           xFract="0.64569965"
                           y3="3.04194"
                           yFract="0.3441407"
                           z3="0.21637"
                           zFract="0.02614893"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47743"
                           xFract="0.84593647"
                           y3="4.26553"
                           yFract="0.48256786"
                           z3="1.62447"
                           zFract="0.1963218"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.63341"
                           xFract="0.63731884"
                           y3="3.01403"
                           yFract="0.34098319"
                           z3="2.93532"
                           zFract="0.35474174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58365"
                           xFract="0.85795335"
                           y3="4.56365"
                           yFract="0.51629477"
                           z3="4.27237"
                           zFract="0.51632802"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64785"
                           xFract="0.63895246"
                           y3="3.09335"
                           yFract="0.34995681"
                           z3="5.54208"
                           zFract="0.66977607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46202"
                           xFract="0.84419311"
                           y3="4.23626"
                           yFract="0.47925649"
                           z3="6.82799"
                           zFract="0.82518194"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1543"
                           xFract="0.69624815"
                           y3="5.73307"
                           yFract="0.64859357"
                           z3="0.05385"
                           zFract="0.00650793"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58494"
                           xFract="0.85809929"
                           y3="7.47196"
                           yFract="0.84531764"
                           z3="1.42275"
                           zFract="0.17194337"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.14183"
                           xFract="0.6948374"
                           y3="5.79884"
                           yFract="0.65603426"
                           z3="2.66989"
                           zFract="0.32266377"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29743"
                           xFract="0.82557272"
                           y3="7.18319"
                           yFract="0.81264852"
                           z3="4.20693"
                           zFract="0.50841941"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.88897"
                           xFract="0.66623084"
                           y3="5.90154"
                           yFract="0.66765291"
                           z3="5.6319"
                           zFract="0.68063108"/>
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                           id="a54"
                           x3="7.5067"
                           xFract="0.84924784"
                           y3="7.28626"
                           yFract="0.82430903"
                           z3="6.6901"
                           zFract="0.80851755"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9;s11;s12;;;;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s22s24s28;s29;s12s13s18s30;s21s26;s10s14s16s21s26s32;s21s23s28s33;s10s16s17s28s30s31s34;s19s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5;s20s25s26s38;s7s15s43;s20s22s26s27s28s38s40s44;s15s44;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s15s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.854">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60262"
                           xFract="0.97323145"
                           y3="0.35255"
                           yFract="0.03988468"
                           z3="8.12361"
                           zFract="0.98176129"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.45368"
                           xFract="0.1644577"
                           y3="1.3601"
                           yFract="0.15387081"
                           z3="1.36997"
                           zFract="0.16556476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13844"
                           xFract="0.01566199"
                           y3="0.24565"
                           yFract="0.02779087"
                           z3="2.9580"
                           zFract="0.35748268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89968"
                           xFract="0.21491456"
                           y3="1.4043"
                           yFract="0.15887124"
                           z3="4.17546"
                           zFract="0.50461617"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60759"
                           xFract="0.97379371"
                           y3="0.12276"
                           yFract="0.01388808"
                           z3="5.41481"
                           zFract="0.65439513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59503"
                           xFract="0.1804489"
                           y3="1.41302"
                           yFract="0.15985775"
                           z3="6.65079"
                           zFract="0.80376682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67928"
                           xFract="0.98190414"
                           y3="2.79295"
                           yFract="0.31597197"
                           z3="0.27976"
                           zFract="0.03380979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41966"
                           xFract="0.16060895"
                           y3="4.37354"
                           yFract="0.49478725"
                           z3="1.43851"
                           zFract="0.17384801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29443"
                           xFract="0.03330945"
                           y3="2.96178"
                           yFract="0.33507204"
                           z3="2.94187"
                           zFract="0.35553333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63362"
                           xFract="0.18481467"
                           y3="4.52671"
                           yFract="0.51211567"
                           z3="3.95654"
                           zFract="0.47815907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.23262"
                           xFract="0.02631676"
                           y3="2.79081"
                           yFract="0.31572987"
                           z3="5.47327"
                           zFract="0.66146019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29916"
                           xFract="0.14697654"
                           y3="4.17831"
                           yFract="0.47270049"
                           z3="6.9745"
                           zFract="0.84288809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06385"
                           xFract="0.00722348"
                           y3="5.77372"
                           yFract="0.65319238"
                           z3="8.21043"
                           zFract="0.99225373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22307"
                           xFract="0.13836833"
                           y3="7.35229"
                           yFract="0.83177914"
                           z3="1.20764"
                           zFract="0.14594672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78312"
                           xFract="0.99365177"
                           y3="6.07888"
                           yFract="0.68771574"
                           z3="2.84045"
                           zFract="0.34327643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45468"
                           xFract="0.16457083"
                           y3="7.53853"
                           yFract="0.85284884"
                           z3="4.2862"
                           zFract="0.51799942"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20478"
                           xFract="0.02316717"
                           y3="5.87656"
                           yFract="0.66482688"
                           z3="5.58617"
                           zFract="0.67510448"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10604"
                           xFract="0.1251285"
                           y3="7.69103"
                           yFract="0.87010146"
                           z3="6.81586"
                           zFract="0.823716"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92568"
                           xFract="0.33098798"
                           y3="8.69443"
                           yFract="0.98361809"
                           z3="8.26561"
                           zFract="0.99892239"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4534"
                           xFract="0.50382197"
                           y3="1.11197"
                           yFract="0.12579937"
                           z3="1.49584"
                           zFract="0.1807765"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.90142"
                           xFract="0.32824339"
                           y3="8.69446"
                           yFract="0.98362149"
                           z3="2.66631"
                           zFract="0.32223112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.26593"
                           xFract="0.48261311"
                           y3="1.22627"
                           yFract="0.13873035"
                           z3="4.05164"
                           zFract="0.48965218"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0661"
                           xFract="0.34687397"
                           y3="8.59357"
                           yFract="0.9722076"
                           z3="5.4195"
                           zFract="0.65496193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4349"
                           xFract="0.50172902"
                           y3="1.38452"
                           yFract="0.15663349"
                           z3="6.9333"
                           zFract="0.83790895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05392"
                           xFract="0.34549602"
                           y3="2.7675"
                           yFract="0.31309276"
                           z3="0.09802"
                           zFract="0.01184599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27892"
                           xFract="0.4840827"
                           y3="4.63144"
                           yFract="0.52396398"
                           z3="1.26524"
                           zFract="0.15290784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0471"
                           xFract="0.34472446"
                           y3="2.91113"
                           yFract="0.32934191"
                           z3="2.6383"
                           zFract="0.31884603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35998"
                           xFract="0.49325318"
                           y3="4.66884"
                           yFract="0.52819512"
                           z3="4.02239"
                           zFract="0.48611723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08969"
                           xFract="0.34954275"
                           y3="3.18007"
                           yFract="0.35976762"
                           z3="5.4836"
                           zFract="0.6627086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37045"
                           xFract="0.49443767"
                           y3="4.63113"
                           yFract="0.52392891"
                           z3="6.97086"
                           zFract="0.84244819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.55924"
                           xFract="0.28953189"
                           y3="5.89895"
                           yFract="0.6673599"
                           z3="8.1723"
                           zFract="0.98764562"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56579"
                           xFract="0.51653687"
                           y3="7.26478"
                           yFract="0.82187896"
                           z3="1.13774"
                           zFract="0.1374991"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.88363"
                           xFract="0.32623078"
                           y3="6.39334"
                           yFract="0.72329122"
                           z3="2.50836"
                           zFract="0.30314241"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51296"
                           xFract="0.51056011"
                           y3="7.25154"
                           yFract="0.82038109"
                           z3="4.06612"
                           zFract="0.49140213"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78895"
                           xFract="0.31551944"
                           y3="5.9090"
                           yFract="0.66849688"
                           z3="5.57226"
                           zFract="0.67342341"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44838"
                           xFract="0.50325404"
                           y3="7.26146"
                           yFract="0.82150336"
                           z3="6.95338"
                           zFract="0.84033568"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.05677"
                           xFract="0.68521439"
                           y3="8.74456"
                           yFract="0.9892894"
                           z3="8.2155"
                           zFract="0.99286646"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1741"
                           xFract="0.81162015"
                           y3="1.43449"
                           yFract="0.1622867"
                           z3="1.62569"
                           zFract="0.19646924"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00653"
                           xFract="0.67953064"
                           y3="8.62465"
                           yFract="0.97572374"
                           z3="2.84732"
                           zFract="0.34410669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35057"
                           xFract="0.83158455"
                           y3="1.64166"
                           yFract="0.18572425"
                           z3="4.12575"
                           zFract="0.49860858"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77968"
                           xFract="0.65386665"
                           y3="8.76528"
                           yFract="0.99163349"
                           z3="5.43927"
                           zFract="0.65735119"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10976"
                           xFract="0.80434124"
                           y3="1.81948"
                           yFract="0.20584138"
                           z3="6.81111"
                           zFract="0.82314195"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69717"
                           xFract="0.64453213"
                           y3="3.04375"
                           yFract="0.34434547"
                           z3="0.20798"
                           zFract="0.02513497"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47015"
                           xFract="0.84511287"
                           y3="4.27067"
                           yFract="0.48314936"
                           z3="1.60561"
                           zFract="0.19404252"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.65349"
                           xFract="0.63959053"
                           y3="3.02053"
                           yFract="0.34171854"
                           z3="2.93452"
                           zFract="0.35464506"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58874"
                           xFract="0.85852919"
                           y3="4.57008"
                           yFract="0.51702221"
                           z3="4.28019"
                           zFract="0.51727309"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64682"
                           xFract="0.63883594"
                           y3="3.09303"
                           yFract="0.34992061"
                           z3="5.53713"
                           zFract="0.66917785"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45182"
                           xFract="0.84303916"
                           y3="4.22624"
                           yFract="0.47812291"
                           z3="6.82416"
                           zFract="0.82471908"/>
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                           id="a49"
                           x3="6.15953"
                           xFract="0.69683983"
                           y3="5.73484"
                           yFract="0.64879381"
                           z3="0.0694"
                           zFract="0.00838719"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57523"
                           xFract="0.85700078"
                           y3="7.48034"
                           yFract="0.84626569"
                           z3="1.43096"
                           zFract="0.17293557"/>
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                           id="a51"
                           x3="6.11822"
                           xFract="0.69216635"
                           y3="5.78326"
                           yFract="0.65427166"
                           z3="2.6529"
                           zFract="0.32061048"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.28696"
                           xFract="0.82438822"
                           y3="7.17564"
                           yFract="0.81179437"
                           z3="4.19958"
                           zFract="0.50753115"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90367"
                           xFract="0.66789388"
                           y3="5.89764"
                           yFract="0.6672117"
                           z3="5.64202"
                           zFract="0.68185411"/>
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                           id="a54"
                           x3="7.51269"
                           xFract="0.84992551"
                           y3="7.28413"
                           yFract="0.82406806"
                           z3="6.67577"
                           zFract="0.80678572"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9;s11;s12;;;;s10s12s13s16;s13s16s17;s18;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s24s28;s29;s12s13s18s30;s21s26;s10s14s16s21s26s32;s21s23s28s33;s10s12s16s17s28s30s31s34;s19s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5;s20s25s26s38;s7s15s43;s20s22s27s28s38s40s44;s15;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s15s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.855">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59783"
                           xFract="0.97268954"
                           y3="0.3585"
                           yFract="0.04055782"
                           z3="8.13545"
                           zFract="0.98319219"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.44386"
                           xFract="0.16334674"
                           y3="1.37759"
                           yFract="0.15584949"
                           z3="1.37961"
                           zFract="0.16672978"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14245"
                           xFract="0.01611565"
                           y3="0.2485"
                           yFract="0.0281133"
                           z3="2.94557"
                           zFract="0.35598048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90736"
                           xFract="0.21578342"
                           y3="1.40118"
                           yFract="0.15851827"
                           z3="4.18503"
                           zFract="0.50577274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61539"
                           xFract="0.97467614"
                           y3="0.11603"
                           yFract="0.0131267"
                           z3="5.40457"
                           zFract="0.6531576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58389"
                           xFract="0.17918861"
                           y3="1.41054"
                           yFract="0.15957719"
                           z3="6.65665"
                           zFract="0.80447502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69111"
                           xFract="0.98324249"
                           y3="2.80696"
                           yFract="0.31755695"
                           z3="0.2757"
                           zFract="0.03331913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42435"
                           xFract="0.16113954"
                           y3="4.3799"
                           yFract="0.49550677"
                           z3="1.43214"
                           zFract="0.17307818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29885"
                           xFract="0.03380949"
                           y3="2.96245"
                           yFract="0.33514784"
                           z3="2.96274"
                           zFract="0.35805553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63397"
                           xFract="0.18485426"
                           y3="4.51292"
                           yFract="0.51055558"
                           z3="3.97082"
                           zFract="0.47988485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.21995"
                           xFract="0.02488338"
                           y3="2.80316"
                           yFract="0.31712704"
                           z3="5.48684"
                           zFract="0.66310016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30292"
                           xFract="0.14740192"
                           y3="4.18219"
                           yFract="0.47313944"
                           z3="6.95608"
                           zFract="0.84066198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08577"
                           xFract="0.00970333"
                           y3="5.76112"
                           yFract="0.65176692"
                           z3="8.20246"
                           zFract="0.99129054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22643"
                           xFract="0.13874846"
                           y3="7.34008"
                           yFract="0.83039779"
                           z3="1.20962"
                           zFract="0.14618601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.76718"
                           xFract="0.99184844"
                           y3="6.07761"
                           yFract="0.68757206"
                           z3="2.84003"
                           zFract="0.34322567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46581"
                           xFract="0.16582999"
                           y3="7.53726"
                           yFract="0.85270516"
                           z3="4.27752"
                           zFract="0.51695041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19529"
                           xFract="0.02209354"
                           y3="5.88138"
                           yFract="0.66537217"
                           z3="5.57313"
                           zFract="0.67352856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10049"
                           xFract="0.12450061"
                           y3="7.69316"
                           yFract="0.87034243"
                           z3="6.81406"
                           zFract="0.82349846"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92545"
                           xFract="0.33096195"
                           y3="8.68118"
                           yFract="0.98211909"
                           z3="8.27372"
                           zFract="0.99990251"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45098"
                           xFract="0.50354819"
                           y3="1.11086"
                           yFract="0.12567379"
                           z3="1.49832"
                           zFract="0.18107622"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.91124"
                           xFract="0.32935435"
                           y3="8.6987"
                           yFract="0.98410117"
                           z3="2.68625"
                           zFract="0.32464093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.29166"
                           xFract="0.485524"
                           y3="1.22172"
                           yFract="0.1382156"
                           z3="4.05036"
                           zFract="0.48949749"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06091"
                           xFract="0.34628681"
                           y3="8.59847"
                           yFract="0.97276195"
                           z3="5.4248"
                           zFract="0.65560245"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43744"
                           xFract="0.50201638"
                           y3="1.38633"
                           yFract="0.15683826"
                           z3="6.92572"
                           zFract="0.83699289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05542"
                           xFract="0.34566572"
                           y3="2.77243"
                           yFract="0.3136505"
                           z3="0.08825"
                           zFract="0.01066526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27894"
                           xFract="0.48408496"
                           y3="4.63681"
                           yFract="0.5245715"
                           z3="1.2647"
                           zFract="0.15284258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05767"
                           xFract="0.34592027"
                           y3="2.91321"
                           yFract="0.32957722"
                           z3="2.6346"
                           zFract="0.31839888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3544"
                           xFract="0.4926219"
                           y3="4.6749"
                           yFract="0.5288807"
                           z3="4.01604"
                           zFract="0.48534982"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09216"
                           xFract="0.34982219"
                           y3="3.17431"
                           yFract="0.35911598"
                           z3="5.47779"
                           zFract="0.66200645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.37055"
                           xFract="0.49444898"
                           y3="4.62645"
                           yFract="0.52339946"
                           z3="6.97523"
                           zFract="0.84297631"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.29034531"
                           y3="5.89561"
                           yFract="0.66698204"
                           z3="8.17561"
                           zFract="0.98804564"/>
                     <atom elementType="Cu"
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                           xFract="0.51761389"
                           y3="7.26074"
                           yFract="0.8214219"
                           z3="1.14741"
                           zFract="0.13866775"/>
                     <atom elementType="Cu"
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                           x3="2.86823"
                           xFract="0.32448854"
                           y3="6.37373"
                           yFract="0.7210727"
                           z3="2.50512"
                           zFract="0.30275085"/>
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                           y3="7.2514"
                           yFract="0.82036525"
                           z3="4.05565"
                           zFract="0.4901368"/>
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                           y3="5.93365"
                           yFract="0.67128558"
                           z3="5.58129"
                           zFract="0.67451471"/>
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                           xFract="0.5038231"
                           y3="7.26531"
                           yFract="0.82193892"
                           z3="6.95155"
                           zFract="0.84011452"/>
                     <atom elementType="Cu"
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                           xFract="0.68443039"
                           y3="8.74684"
                           yFract="0.98954734"
                           z3="8.20365"
                           zFract="0.99143435"/>
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                           xFract="0.81236342"
                           y3="1.43642"
                           yFract="0.16250504"
                           z3="1.64305"
                           zFract="0.19856725"/>
                     <atom elementType="Cu"
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                           xFract="0.67936547"
                           y3="8.6191"
                           yFract="0.97509586"
                           z3="2.8423"
                           zFract="0.34350001"/>
                     <atom elementType="Cu"
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                           y3="1.63713"
                           yFract="0.18521176"
                           z3="4.14538"
                           zFract="0.50098092"/>
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                           xFract="0.6536698"
                           y3="8.77208"
                           yFract="0.99240279"
                           z3="5.44684"
                           zFract="0.65826605"/>
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                           xFract="0.80315109"
                           y3="1.8097"
                           yFract="0.20473495"
                           z3="6.80338"
                           zFract="0.82220775"/>
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                           xFract="0.64341212"
                           y3="3.04508"
                           yFract="0.34449593"
                           z3="0.19924"
                           zFract="0.02407872"/>
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                           xFract="0.84432208"
                           y3="4.27552"
                           yFract="0.48369805"
                           z3="1.58645"
                           zFract="0.19172698"/>
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                           xFract="0.64192331"
                           y3="3.02695"
                           yFract="0.34244485"
                           z3="2.93297"
                           zFract="0.35445774"/>
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                           xFract="0.85900322"
                           y3="4.57494"
                           yFract="0.51757203"
                           z3="4.28779"
                           zFract="0.51819157"/>
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                           xFract="0.63868434"
                           y3="3.09295"
                           yFract="0.34991156"
                           z3="5.53102"
                           zFract="0.66843944"/>
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                           xFract="0.841892"
                           y3="4.21662"
                           yFract="0.47703458"
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                           zFract="0.82428159"/>
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                           xFract="0.69748469"
                           y3="5.7371"
                           yFract="0.64904949"
                           z3="0.08459"
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                           xFract="0.85585023"
                           y3="7.48902"
                           yFract="0.84724767"
                           z3="1.43832"
                           zFract="0.17382505"/>
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                           y3="5.76827"
                           yFract="0.65257581"
                           z3="2.6359"
                           zFract="0.31855599"/>
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                           xFract="0.82326143"
                           y3="7.16906"
                           yFract="0.81104996"
                           z3="4.19269"
                           zFract="0.50669847"/>
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                           x3="5.91834"
                           xFract="0.66955353"
                           y3="5.89266"
                           yFract="0.6666483"
                           z3="5.65173"
                           zFract="0.68302759"/>
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                           xFract="0.85049569"
                           y3="7.28241"
                           yFract="0.82387347"
                           z3="6.66319"
                           zFract="0.8052654"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <atomArray count="54" elementType="Cu"/>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.856">
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                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s32;s21s23s28s33;s10s12s16s17s23s28s30s31s34;s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5s24s40;s20s25s26s38;s7s15s43;s22s27s28s38s40s44;s15;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.857">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58823"
                           xFract="0.97160348"
                           y3="0.36894"
                           yFract="0.04173891"
                           z3="8.15977"
                           zFract="0.98613133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42683"
                           xFract="0.16142011"
                           y3="1.41362"
                           yFract="0.15992563"
                           z3="1.39747"
                           zFract="0.16888821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14761"
                           xFract="0.01669941"
                           y3="0.25102"
                           yFract="0.02839839"
                           z3="2.91957"
                           zFract="0.35283831"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91785"
                           xFract="0.21697017"
                           y3="1.39759"
                           yFract="0.15811213"
                           z3="4.20463"
                           zFract="0.50814145"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63092"
                           xFract="0.97643308"
                           y3="0.10573"
                           yFract="0.01196144"
                           z3="5.3837"
                           zFract="0.6506354"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56436"
                           xFract="0.17697915"
                           y3="1.40417"
                           yFract="0.15885653"
                           z3="6.67342"
                           zFract="0.80650172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.71654"
                           xFract="0.98611944"
                           y3="2.83505"
                           yFract="0.32073482"
                           z3="0.2636"
                           zFract="0.03185681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4353"
                           xFract="0.16237833"
                           y3="4.3934"
                           yFract="0.49703405"
                           z3="1.41897"
                           zFract="0.17148655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30358"
                           xFract="0.03434461"
                           y3="2.95948"
                           yFract="0.33481184"
                           z3="3.00311"
                           zFract="0.36293435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63599"
                           xFract="0.18508279"
                           y3="4.48794"
                           yFract="0.50772954"
                           z3="4.0012"
                           zFract="0.48355636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.19092"
                           xFract="0.02159916"
                           y3="2.82879"
                           yFract="0.32002662"
                           z3="5.51019"
                           zFract="0.66592208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31472"
                           xFract="0.14873688"
                           y3="4.18914"
                           yFract="0.47392571"
                           z3="6.92034"
                           zFract="0.8363427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1243"
                           xFract="0.01406231"
                           y3="5.73613"
                           yFract="0.64893975"
                           z3="8.18637"
                           zFract="0.98934602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23117"
                           xFract="0.1392847"
                           y3="7.32212"
                           yFract="0.82836594"
                           z3="1.21426"
                           zFract="0.14674676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.74042"
                           xFract="0.98882103"
                           y3="6.0712"
                           yFract="0.68684689"
                           z3="2.8379"
                           zFract="0.34296826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.48427"
                           xFract="0.16791841"
                           y3="7.53136"
                           yFract="0.85203768"
                           z3="4.25643"
                           zFract="0.51440163"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17754"
                           xFract="0.02008545"
                           y3="5.88898"
                           yFract="0.66623198"
                           z3="5.54584"
                           zFract="0.67023048"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.09504"
                           xFract="0.12388404"
                           y3="7.69535"
                           yFract="0.87059019"
                           z3="6.8138"
                           zFract="0.82346704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92405"
                           xFract="0.33080357"
                           y3="8.65589"
                           yFract="0.97925799"
                           z3="0.01446"
                           zFract="0.00174753"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44873"
                           xFract="0.50329364"
                           y3="1.11228"
                           yFract="0.12583444"
                           z3="1.50034"
                           zFract="0.18132034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.92943"
                           xFract="0.33141222"
                           y3="8.70574"
                           yFract="0.98489762"
                           z3="2.7245"
                           zFract="0.32926355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.34803"
                           xFract="0.49190125"
                           y3="1.21703"
                           yFract="0.13768502"
                           z3="4.04844"
                           zFract="0.48926545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05343"
                           xFract="0.34544059"
                           y3="8.60935"
                           yFract="0.97399282"
                           z3="5.44237"
                           zFract="0.65772584"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44201"
                           xFract="0.50253339"
                           y3="1.38983"
                           yFract="0.15723422"
                           z3="6.90997"
                           zFract="0.83508946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05721"
                           xFract="0.34586822"
                           y3="2.78367"
                           yFract="0.3149221"
                           z3="0.06747"
                           zFract="0.00815394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27753"
                           xFract="0.48392544"
                           y3="4.64849"
                           yFract="0.52589288"
                           z3="1.26602"
                           zFract="0.15300211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07962"
                           xFract="0.34840351"
                           y3="2.91782"
                           yFract="0.33009876"
                           z3="2.6275"
                           zFract="0.31754082"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34124"
                           xFract="0.49113308"
                           y3="4.68891"
                           yFract="0.53046568"
                           z3="4.00349"
                           zFract="0.48383311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09662"
                           xFract="0.35032676"
                           y3="3.16058"
                           yFract="0.35756268"
                           z3="5.46682"
                           zFract="0.66068069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36977"
                           xFract="0.49436074"
                           y3="4.61618"
                           yFract="0.52223759"
                           z3="6.98558"
                           zFract="0.84422714"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.58461"
                           xFract="0.29240205"
                           y3="5.89049"
                           yFract="0.66640281"
                           z3="8.1808"
                           zFract="0.98867287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.59503"
                           xFract="0.51984485"
                           y3="7.25298"
                           yFract="0.820544"
                           z3="1.1688"
                           zFract="0.14125279"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83651"
                           xFract="0.3209"
                           y3="6.32618"
                           yFract="0.71569328"
                           z3="2.50146"
                           zFract="0.30230853"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4771"
                           xFract="0.50650319"
                           y3="7.24851"
                           yFract="0.8200383"
                           z3="4.03514"
                           zFract="0.4876581"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74186"
                           xFract="0.31019205"
                           y3="5.98361"
                           yFract="0.67693766"
                           z3="5.60064"
                           zFract="0.67685322"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46338"
                           xFract="0.50495102"
                           y3="7.27247"
                           yFract="0.82274894"
                           z3="6.94834"
                           zFract="0.83972658"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03652"
                           xFract="0.68292347"
                           y3="8.75275"
                           yFract="0.99021595"
                           z3="8.17865"
                           zFract="0.98841303"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19448"
                           xFract="0.81392578"
                           y3="1.4425"
                           yFract="0.16319288"
                           z3="1.6764"
                           zFract="0.20259769"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00077"
                           xFract="0.678879"
                           y3="8.60971"
                           yFract="0.97403355"
                           z3="2.83214"
                           zFract="0.34227215"/>
                     <atom elementType="Cu"
                           id="a40"
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                           xFract="0.83385963"
                           y3="1.62955"
                           yFract="0.18435422"
                           z3="4.18487"
                           zFract="0.5057534"/>
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                           xFract="0.65364831"
                           y3="8.7863"
                           yFract="0.99401153"
                           z3="5.4639"
                           zFract="0.6603278"/>
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                           xFract="0.80092465"
                           y3="1.78583"
                           yFract="0.20203449"
                           z3="6.78854"
                           zFract="0.8204143"/>
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                           xFract="0.64134633"
                           y3="3.04608"
                           yFract="0.34460907"
                           z3="0.18095"
                           zFract="0.02186832"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45064"
                           xFract="0.84290567"
                           y3="4.28404"
                           yFract="0.48466193"
                           z3="1.54778"
                           zFract="0.1870536"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71644"
                           xFract="0.64671218"
                           y3="3.03963"
                           yFract="0.34387936"
                           z3="2.92787"
                           zFract="0.35384139"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59797"
                           xFract="0.8595734"
                           y3="4.57951"
                           yFract="0.51808904"
                           z3="4.30165"
                           zFract="0.51986659"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64178"
                           xFract="0.63826575"
                           y3="3.09367"
                           yFract="0.34999302"
                           z3="5.51525"
                           zFract="0.66653359"/>
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                           xFract="0.83963955"
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                           yFract="0.47504232"
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                           zFract="0.82354801"/>
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                           xFract="0.69892825"
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                           yFract="0.64973055"
                           z3="0.11287"
                           zFract="0.01364066"/>
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                           xFract="0.8534507"
                           y3="7.50691"
                           yFract="0.8492716"
                           z3="1.45001"
                           zFract="0.17523782"/>
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                           xFract="0.68320743"
                           y3="5.7405"
                           yFract="0.64943414"
                           z3="2.60285"
                           zFract="0.3145618"/>
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                           xFract="0.82113681"
                           y3="7.15899"
                           yFract="0.80991072"
                           z3="4.18029"
                           zFract="0.50519989"/>
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                           xFract="0.67275177"
                           y3="5.87941"
                           yFract="0.6651493"
                           z3="5.66968"
                           zFract="0.6851969"/>
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                           xFract="0.85130345"
                           y3="7.28064"
                           yFract="0.82367323"
                           z3="6.6441"
                           zFract="0.80295832"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5s24s40;s20s25s26s38;s7s15s43;s22s27s28s38s40s44;s15;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.858">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58349"
                           xFract="0.97106723"
                           y3="0.37335"
                           yFract="0.04223783"
                           z3="8.17211"
                           zFract="0.98762265"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42003"
                           xFract="0.16065081"
                           y3="1.43198"
                           yFract="0.16200273"
                           z3="1.40554"
                           zFract="0.16986349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14876"
                           xFract="0.01682951"
                           y3="0.25056"
                           yFract="0.02834635"
                           z3="2.90634"
                           zFract="0.35123943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92062"
                           xFract="0.21728355"
                           y3="1.39727"
                           yFract="0.15807592"
                           z3="4.2145"
                           zFract="0.50933427"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63869"
                           xFract="0.97731212"
                           y3="0.10205"
                           yFract="0.01154512"
                           z3="5.37315"
                           zFract="0.64936041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55593"
                           xFract="0.17602544"
                           y3="1.40044"
                           yFract="0.15843455"
                           z3="6.68422"
                           zFract="0.80780693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72991"
                           xFract="0.98763202"
                           y3="2.84888"
                           yFract="0.32229944"
                           z3="0.25552"
                           zFract="0.03088032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44146"
                           xFract="0.16307523"
                           y3="4.40016"
                           yFract="0.49779882"
                           z3="1.41262"
                           zFract="0.17071913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30376"
                           xFract="0.03436497"
                           y3="2.95599"
                           yFract="0.33441701"
                           z3="3.02215"
                           zFract="0.36523539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63774"
                           xFract="0.18528077"
                           y3="4.47703"
                           yFract="0.50649527"
                           z3="4.01721"
                           zFract="0.48549121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.17479"
                           xFract="0.01977434"
                           y3="2.84159"
                           yFract="0.32147471"
                           z3="5.51989"
                           zFract="0.66709435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3230"
                           xFract="0.14967361"
                           y3="4.19232"
                           yFract="0.47428547"
                           z3="6.90314"
                           zFract="0.83426403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14048"
                           xFract="0.01589278"
                           y3="5.7240"
                           yFract="0.64756746"
                           z3="8.17823"
                           zFract="0.98836227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23231"
                           xFract="0.13941367"
                           y3="7.31653"
                           yFract="0.82773354"
                           z3="1.21692"
                           zFract="0.14706823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.72981"
                           xFract="0.9876207"
                           y3="6.06601"
                           yFract="0.68625973"
                           z3="2.83605"
                           zFract="0.34274468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49139"
                           xFract="0.16872391"
                           y3="7.52684"
                           yFract="0.85152632"
                           z3="4.24405"
                           zFract="0.51290547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16955"
                           xFract="0.01918153"
                           y3="5.89187"
                           yFract="0.66655893"
                           z3="5.53181"
                           zFract="0.66853492"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.09511"
                           xFract="0.12389196"
                           y3="7.69538"
                           yFract="0.87059359"
                           z3="6.81545"
                           zFract="0.82366645"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9229"
                           xFract="0.33067347"
                           y3="8.64405"
                           yFract="0.9779185"
                           z3="0.02163"
                           zFract="0.00261405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4489"
                           xFract="0.50331287"
                           y3="1.11482"
                           yFract="0.1261218"
                           z3="1.49977"
                           zFract="0.18125145"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.93769"
                           xFract="0.33234669"
                           y3="8.7083"
                           yFract="0.98518723"
                           z3="2.74232"
                           zFract="0.33141714"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.3781"
                           xFract="0.49530313"
                           y3="1.21703"
                           yFract="0.13768502"
                           z3="4.04783"
                           zFract="0.48919173"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05129"
                           xFract="0.34519848"
                           y3="8.6153"
                           yFract="0.97466596"
                           z3="5.45449"
                           zFract="0.65919058"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44385"
                           xFract="0.50274156"
                           y3="1.39155"
                           yFract="0.15742881"
                           z3="6.90196"
                           zFract="0.83412143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05742"
                           xFract="0.34589198"
                           y3="2.78987"
                           yFract="0.31562352"
                           z3="0.05658"
                           zFract="0.00683785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27602"
                           xFract="0.48375462"
                           y3="4.65455"
                           yFract="0.52657846"
                           z3="1.26774"
                           zFract="0.15320997"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.09088"
                           xFract="0.34967738"
                           y3="2.92026"
                           yFract="0.3303748"
                           z3="2.62421"
                           zFract="0.31714322"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33366"
                           xFract="0.49027554"
                           y3="4.69668"
                           yFract="0.53134471"
                           z3="3.99752"
                           zFract="0.48311162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09875"
                           xFract="0.35056773"
                           y3="3.15266"
                           yFract="0.35666667"
                           z3="5.46176"
                           zFract="0.66006918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36888"
                           xFract="0.49426005"
                           y3="4.6108"
                           yFract="0.52162894"
                           z3="6.99131"
                           zFract="0.84491963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.5956"
                           xFract="0.29364537"
                           y3="5.88881"
                           yFract="0.66621274"
                           z3="8.18256"
                           zFract="0.98888557"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6049"
                           xFract="0.52096146"
                           y3="7.2494"
                           yFract="0.82013899"
                           z3="1.18043"
                           zFract="0.14265831"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82052"
                           xFract="0.31909102"
                           y3="6.2988"
                           yFract="0.71259572"
                           z3="2.50109"
                           zFract="0.30226381"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46504"
                           xFract="0.50513882"
                           y3="7.24579"
                           yFract="0.81973058"
                           z3="4.02542"
                           zFract="0.48648342"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72703"
                           xFract="0.30851431"
                           y3="6.00848"
                           yFract="0.67975125"
                           z3="5.61093"
                           zFract="0.67809679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46831"
                           xFract="0.50550876"
                           y3="7.27562"
                           yFract="0.82310531"
                           z3="6.94699"
                           zFract="0.83956343"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.03025"
                           xFract="0.68221413"
                           y3="8.75635"
                           yFract="0.99062323"
                           z3="8.16576"
                           zFract="0.98685524"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20167"
                           xFract="0.8147392"
                           y3="1.44673"
                           yFract="0.16367143"
                           z3="1.69207"
                           zFract="0.20449145"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99784"
                           xFract="0.67854752"
                           y3="8.60602"
                           yFract="0.97361609"
                           z3="2.82718"
                           zFract="0.34167272"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37455"
                           xFract="0.83429745"
                           y3="1.62654"
                           yFract="0.18401369"
                           z3="4.20432"
                           zFract="0.50810399"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.77937"
                           xFract="0.65383158"
                           y3="8.79333"
                           yFract="0.99480685"
                           z3="5.47316"
                           zFract="0.6614469"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07054"
                           xFract="0.7999042"
                           y3="1.77191"
                           yFract="0.20045969"
                           z3="6.78162"
                           zFract="0.819578"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66077"
                           xFract="0.64041413"
                           y3="3.04565"
                           yFract="0.34456042"
                           z3="0.17155"
                           zFract="0.0207323"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44537"
                           xFract="0.84230946"
                           y3="4.28757"
                           yFract="0.48506129"
                           z3="1.52858"
                           zFract="0.18473323"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73789"
                           xFract="0.64913886"
                           y3="3.04596"
                           yFract="0.34459549"
                           z3="2.92446"
                           zFract="0.35342928"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59855"
                           xFract="0.85963902"
                           y3="4.57906"
                           yFract="0.51803813"
                           z3="4.30759"
                           zFract="0.52058446"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6394"
                           xFract="0.6379965"
                           y3="3.09453"
                           yFract="0.35009031"
                           z3="5.50562"
                           zFract="0.66536978"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41206"
                           xFract="0.83854103"
                           y3="4.19116"
                           yFract="0.47415424"
                           z3="6.81225"
                           zFract="0.82327972"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.18496"
                           xFract="0.69971678"
                           y3="5.74693"
                           yFract="0.65016158"
                           z3="0.12543"
                           zFract="0.01515857"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.53306"
                           xFract="0.85223"
                           y3="7.51591"
                           yFract="0.85028979"
                           z3="1.45418"
                           zFract="0.17574177"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.01087"
                           xFract="0.68002163"
                           y3="5.72795"
                           yFract="0.64801433"
                           z3="2.58733"
                           zFract="0.31268616"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24923"
                           xFract="0.82011975"
                           y3="7.15555"
                           yFract="0.80952155"
                           z3="4.17475"
                           zFract="0.50453037"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95973"
                           xFract="0.67423606"
                           y3="5.87117"
                           yFract="0.6642171"
                           z3="5.67782"
                           zFract="0.68618064"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52696"
                           xFract="0.8515399"
                           y3="7.28078"
                           yFract="0.82368907"
                           z3="6.63786"
                           zFract="0.80220419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s14s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s39;s1s5s24s40;s20s25s26;s7s15s43;s22s27s28s38s40s44;s15;s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.859">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57883"
                           xFract="0.97054004"
                           y3="0.3772"
                           yFract="0.04267338"
                           z3="8.18449"
                           zFract="0.98911881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41459"
                           xFract="0.16003537"
                           y3="1.45048"
                           yFract="0.16409568"
                           z3="1.41296"
                           zFract="0.17076022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.1490"
                           xFract="0.01685667"
                           y3="0.24891"
                           yFract="0.02815968"
                           z3="2.89318"
                           zFract="0.349649"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92177"
                           xFract="0.21741365"
                           y3="1.39799"
                           yFract="0.15815738"
                           z3="4.22431"
                           zFract="0.51051984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64653"
                           xFract="0.97819907"
                           y3="0.09922"
                           yFract="0.01122496"
                           z3="5.36261"
                           zFract="0.64808662"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54832"
                           xFract="0.17516451"
                           y3="1.39649"
                           yFract="0.15798768"
                           z3="6.69652"
                           zFract="0.80929342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74357"
                           xFract="0.9891774"
                           y3="2.86243"
                           yFract="0.32383238"
                           z3="0.24606"
                           zFract="0.02973705"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4480"
                           xFract="0.16381511"
                           y3="4.40667"
                           yFract="0.49853531"
                           z3="1.40671"
                           zFract="0.17000489"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30244"
                           xFract="0.03421564"
                           y3="2.95129"
                           yFract="0.33388529"
                           z3="3.04016"
                           zFract="0.36741195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64001"
                           xFract="0.18553758"
                           y3="4.46733"
                           yFract="0.50539789"
                           z3="4.03367"
                           zFract="0.48748045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15778"
                           xFract="0.01784996"
                           y3="2.85408"
                           yFract="0.32288773"
                           z3="5.5283"
                           zFract="0.66811072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33301"
                           xFract="0.15080606"
                           y3="4.19537"
                           yFract="0.47463052"
                           z3="6.88646"
                           zFract="0.83224821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15439"
                           xFract="0.01746645"
                           y3="5.7123"
                           yFract="0.64624382"
                           z3="8.17001"
                           zFract="0.98736886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23251"
                           xFract="0.1394363"
                           y3="7.31321"
                           yFract="0.82735794"
                           z3="1.21979"
                           zFract="0.14741508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.72112"
                           xFract="0.98663759"
                           y3="6.05952"
                           yFract="0.6855255"
                           z3="2.8336"
                           zFract="0.34244859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49701"
                           xFract="0.16935971"
                           y3="7.5214"
                           yFract="0.85091088"
                           z3="4.23055"
                           zFract="0.51127396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16231"
                           xFract="0.01836245"
                           y3="5.89425"
                           yFract="0.66682818"
                           z3="5.5177"
                           zFract="0.66682968"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.09696"
                           xFract="0.12410126"
                           y3="7.69471"
                           yFract="0.87051779"
                           z3="6.81829"
                           zFract="0.82400967"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92149"
                           xFract="0.33051395"
                           y3="8.63286"
                           yFract="0.97665256"
                           z3="0.0285"
                           zFract="0.00344431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4499"
                           xFract="0.503426"
                           y3="1.11855"
                           yFract="0.12654378"
                           z3="1.49812"
                           zFract="0.18105205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.94536"
                           xFract="0.33321441"
                           y3="8.71014"
                           yFract="0.9853954"
                           z3="2.75898"
                           zFract="0.33343055"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.40902"
                           xFract="0.49880117"
                           y3="1.21863"
                           yFract="0.13786603"
                           z3="4.04746"
                           zFract="0.48914701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05026"
                           xFract="0.34508196"
                           y3="8.62154"
                           yFract="0.9753719"
                           z3="5.46864"
                           zFract="0.66090064"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44527"
                           xFract="0.5029022"
                           y3="1.39329"
                           yFract="0.15762566"
                           z3="6.89396"
                           zFract="0.8331546"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05715"
                           xFract="0.34586144"
                           y3="2.7964"
                           yFract="0.31636227"
                           z3="0.04547"
                           zFract="0.00549518"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27392"
                           xFract="0.48351704"
                           y3="4.66054"
                           yFract="0.52725612"
                           z3="1.27005"
                           zFract="0.15348914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10224"
                           xFract="0.35096256"
                           y3="2.92273"
                           yFract="0.33065424"
                           z3="2.62117"
                           zFract="0.31677582"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32543"
                           xFract="0.48934447"
                           y3="4.7048"
                           yFract="0.53226335"
                           z3="3.99192"
                           zFract="0.48243485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10092"
                           xFract="0.35081322"
                           y3="3.14408"
                           yFract="0.355696"
                           z3="5.45708"
                           zFract="0.65950358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36767"
                           xFract="0.49412316"
                           y3="4.60537"
                           yFract="0.52101463"
                           z3="6.99721"
                           zFract="0.84563266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.60779"
                           xFract="0.29502445"
                           y3="5.88781"
                           yFract="0.66609961"
                           z3="8.1837"
                           zFract="0.98902334"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.61452"
                           xFract="0.52204979"
                           y3="7.24611"
                           yFract="0.81976678"
                           z3="1.19257"
                           zFract="0.14412546"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80467"
                           xFract="0.31729787"
                           y3="6.2694"
                           yFract="0.70926964"
                           z3="2.5017"
                           zFract="0.30233754"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4531"
                           xFract="0.50378803"
                           y3="7.24228"
                           yFract="0.81933349"
                           z3="4.01625"
                           zFract="0.48537519"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71289"
                           xFract="0.30691462"
                           y3="6.0330"
                           yFract="0.68252524"
                           z3="5.62162"
                           zFract="0.67938871"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47319"
                           xFract="0.50606085"
                           y3="7.27836"
                           yFract="0.82341529"
                           z3="6.94585"
                           zFract="0.83942566"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.02431"
                           xFract="0.68154213"
                           y3="8.76035"
                           yFract="0.99107575"
                           z3="8.15281"
                           zFract="0.98529019"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20904"
                           xFract="0.81557298"
                           y3="1.45181"
                           yFract="0.16424614"
                           z3="1.70688"
                           zFract="0.20628129"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99436"
                           xFract="0.67815382"
                           y3="8.60309"
                           yFract="0.97328462"
                           z3="2.82242"
                           zFract="0.34109746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37686"
                           xFract="0.83455879"
                           y3="1.62406"
                           yFract="0.18373313"
                           z3="4.2233"
                           zFract="0.51039777"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78217"
                           xFract="0.65414835"
                           y3="8.80002"
                           yFract="0.9955637"
                           z3="5.48275"
                           zFract="0.66260588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06218"
                           xFract="0.79895842"
                           y3="1.75684"
                           yFract="0.19875479"
                           z3="6.77513"
                           zFract="0.81879366"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6532"
                           xFract="0.63955772"
                           y3="3.04456"
                           yFract="0.34443711"
                           z3="0.1621"
                           zFract="0.01959024"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44089"
                           xFract="0.84180263"
                           y3="4.29053"
                           yFract="0.48539616"
                           z3="1.50968"
                           zFract="0.18244911"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75936"
                           xFract="0.65156781"
                           y3="3.05235"
                           yFract="0.3453184"
                           z3="2.92056"
                           zFract="0.35295795"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59767"
                           xFract="0.85953946"
                           y3="4.57671"
                           yFract="0.51777227"
                           z3="4.31267"
                           zFract="0.52119839"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63669"
                           xFract="0.63768991"
                           y3="3.09575"
                           yFract="0.35022833"
                           z3="5.49487"
                           zFract="0.66407061"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40256"
                           xFract="0.83746628"
                           y3="4.18402"
                           yFract="0.47334647"
                           z3="6.81074"
                           zFract="0.82309723"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.19226"
                           xFract="0.70054264"
                           y3="5.75133"
                           yFract="0.65065936"
                           z3="0.13659"
                           zFract="0.01650729"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52232"
                           xFract="0.85101497"
                           y3="7.52477"
                           yFract="0.85129214"
                           z3="1.45715"
                           zFract="0.17610071"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98244"
                           xFract="0.67680529"
                           y3="5.7164"
                           yFract="0.64670766"
                           z3="2.57281"
                           zFract="0.31093138"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.24044"
                           xFract="0.81912532"
                           y3="7.15316"
                           yFract="0.80925116"
                           z3="4.16962"
                           zFract="0.50391039"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9719"
                           xFract="0.67561288"
                           y3="5.86189"
                           yFract="0.66316723"
                           z3="5.68535"
                           zFract="0.68709066"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5281"
                           xFract="0.85166887"
                           y3="7.28172"
                           yFract="0.82379541"
                           z3="6.63394"
                           zFract="0.80173045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s37s39;s1s24s40;s20s25s26;s7s15s43;s22s27s28s38s40s44;s15;s22s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.860">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57431"
                           xFract="0.97002868"
                           y3="0.38046"
                           yFract="0.04304219"
                           z3="8.19685"
                           zFract="0.99061255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41066"
                           xFract="0.15959076"
                           y3="1.46903"
                           yFract="0.16619427"
                           z3="1.41968"
                           zFract="0.17157235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14836"
                           xFract="0.01678426"
                           y3="0.24603"
                           yFract="0.02783386"
                           z3="2.88023"
                           zFract="0.34808396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92133"
                           xFract="0.21736387"
                           y3="1.39973"
                           yFract="0.15835423"
                           z3="4.23398"
                           zFract="0.51168848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65451"
                           xFract="0.97910186"
                           y3="0.09713"
                           yFract="0.01098851"
                           z3="5.35215"
                           zFract="0.6468225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54147"
                           xFract="0.17438956"
                           y3="1.39241"
                           yFract="0.1575261"
                           z3="6.71019"
                           zFract="0.81094548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.75745"
                           xFract="0.99074767"
                           y3="2.8756"
                           yFract="0.32532233"
                           z3="0.23523"
                           zFract="0.02842821"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45486"
                           xFract="0.16459119"
                           y3="4.41276"
                           yFract="0.49922428"
                           z3="1.40141"
                           zFract="0.16936437"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29965"
                           xFract="0.0339"
                           y3="2.94548"
                           yFract="0.33322799"
                           z3="3.05697"
                           zFract="0.36944349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6428"
                           xFract="0.18585322"
                           y3="4.45889"
                           yFract="0.50444306"
                           z3="4.05052"
                           zFract="0.48951682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14005"
                           xFract="0.01584413"
                           y3="2.86603"
                           yFract="0.32423965"
                           z3="5.53548"
                           zFract="0.66897845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34478"
                           xFract="0.15213763"
                           y3="4.19835"
                           yFract="0.47496765"
                           z3="6.87031"
                           zFract="0.83029643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16591"
                           xFract="0.01876973"
                           y3="5.70113"
                           yFract="0.64498013"
                           z3="8.1617"
                           zFract="0.98636458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23173"
                           xFract="0.13934806"
                           y3="7.31213"
                           yFract="0.82723576"
                           z3="1.22284"
                           zFract="0.14778368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71436"
                           xFract="0.98587281"
                           y3="6.05176"
                           yFract="0.6846476"
                           z3="2.8305"
                           zFract="0.34207395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50113"
                           xFract="0.16982581"
                           y3="7.51516"
                           yFract="0.85020494"
                           z3="4.21601"
                           zFract="0.50951676"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15591"
                           xFract="0.01763841"
                           y3="5.89622"
                           yFract="0.66705105"
                           z3="5.50363"
                           zFract="0.66512928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10047"
                           xFract="0.12449835"
                           y3="7.69336"
                           yFract="0.87036506"
                           z3="6.82233"
                           zFract="0.82449792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91987"
                           xFract="0.33033068"
                           y3="8.62239"
                           yFract="0.97546807"
                           z3="0.03509"
                           zFract="0.00424073"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45169"
                           xFract="0.50362851"
                           y3="1.12343"
                           yFract="0.12709586"
                           z3="1.49539"
                           zFract="0.18072212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95243"
                           xFract="0.33401426"
                           y3="8.71129"
                           yFract="0.9855255"
                           z3="2.77432"
                           zFract="0.33528443"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44045"
                           xFract="0.50235691"
                           y3="1.22185"
                           yFract="0.13823031"
                           z3="4.04731"
                           zFract="0.48912888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0503"
                           xFract="0.34508648"
                           y3="8.62804"
                           yFract="0.97610726"
                           z3="5.48459"
                           zFract="0.66282825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44618"
                           xFract="0.50300515"
                           y3="1.39508"
                           yFract="0.15782816"
                           z3="6.88604"
                           zFract="0.83219745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05637"
                           xFract="0.34577319"
                           y3="2.80321"
                           yFract="0.3171327"
                           z3="0.0342"
                           zFract="0.00413317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27122"
                           xFract="0.48321158"
                           y3="4.66628"
                           yFract="0.5279055"
                           z3="1.2728"
                           zFract="0.15382149"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11363"
                           xFract="0.35225113"
                           y3="2.92519"
                           yFract="0.33093254"
                           z3="2.61842"
                           zFract="0.31644348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31655"
                           xFract="0.48833985"
                           y3="4.71316"
                           yFract="0.53320913"
                           z3="3.9868"
                           zFract="0.48181608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1032"
                           xFract="0.35107116"
                           y3="3.13486"
                           yFract="0.35465292"
                           z3="5.4528"
                           zFract="0.65898633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36615"
                           xFract="0.4939512"
                           y3="4.59999"
                           yFract="0.52040598"
                           z3="7.00317"
                           zFract="0.84635294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.62112"
                           xFract="0.2965325"
                           y3="5.88755"
                           yFract="0.6660702"
                           z3="8.18423"
                           zFract="0.98908739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62372"
                           xFract="0.52309061"
                           y3="7.24322"
                           yFract="0.81943983"
                           z3="1.20514"
                           zFract="0.14564458"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78909"
                           xFract="0.31553528"
                           y3="6.23832"
                           yFract="0.7057535"
                           z3="2.50331"
                           zFract="0.30253211"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44137"
                           xFract="0.50246099"
                           y3="7.23802"
                           yFract="0.81885154"
                           z3="4.00779"
                           zFract="0.48435278"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69957"
                           xFract="0.3054077"
                           y3="6.05698"
                           yFract="0.68523815"
                           z3="5.63267"
                           zFract="0.68072413"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47803"
                           xFract="0.50660841"
                           y3="7.28062"
                           yFract="0.82367097"
                           z3="6.94492"
                           zFract="0.83931326"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.01872"
                           xFract="0.68090972"
                           y3="8.76471"
                           yFract="0.99156901"
                           z3="8.13994"
                           zFract="0.98373482"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21654"
                           xFract="0.81642147"
                           y3="1.45774"
                           yFract="0.16491701"
                           z3="1.72074"
                           zFract="0.20795631"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99028"
                           xFract="0.67769225"
                           y3="8.60099"
                           yFract="0.97304704"
                           z3="2.81794"
                           zFract="0.34055604"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37755"
                           xFract="0.83463685"
                           y3="1.62212"
                           yFract="0.18351365"
                           z3="4.24159"
                           zFract="0.51260817"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.78613"
                           xFract="0.65459635"
                           y3="8.80617"
                           yFract="0.99625946"
                           z3="5.49255"
                           zFract="0.66379023"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05452"
                           xFract="0.79809183"
                           y3="1.74077"
                           yFract="0.19693676"
                           z3="6.76915"
                           zFract="0.81807096"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64633"
                           xFract="0.6387805"
                           y3="3.04279"
                           yFract="0.34423686"
                           z3="0.15266"
                           zFract="0.01844939"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43729"
                           xFract="0.84139535"
                           y3="4.29287"
                           yFract="0.48566089"
                           z3="1.49123"
                           zFract="0.18021937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78071"
                           xFract="0.65398318"
                           y3="3.05883"
                           yFract="0.3460515"
                           z3="2.91624"
                           zFract="0.35243587"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59524"
                           xFract="0.85926455"
                           y3="4.57245"
                           yFract="0.51729033"
                           z3="4.31675"
                           zFract="0.52169147"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63367"
                           xFract="0.63734825"
                           y3="3.09735"
                           yFract="0.35040934"
                           z3="5.48308"
                           zFract="0.66264576"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39328"
                           xFract="0.83641642"
                           y3="4.17762"
                           yFract="0.47262243"
                           z3="6.81003"
                           zFract="0.82301143"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.1998"
                           xFract="0.70139566"
                           y3="5.75634"
                           yFract="0.65122615"
                           z3="0.14611"
                           zFract="0.01765781"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51175"
                           xFract="0.84981916"
                           y3="7.53338"
                           yFract="0.85226621"
                           z3="1.4589"
                           zFract="0.1763122"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95413"
                           xFract="0.67360252"
                           y3="5.70592"
                           yFract="0.64552204"
                           z3="2.55955"
                           zFract="0.30932887"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23179"
                           xFract="0.81814673"
                           y3="7.15179"
                           yFract="0.80909617"
                           z3="4.1649"
                           zFract="0.50333997"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98295"
                           xFract="0.67686299"
                           y3="5.85164"
                           yFract="0.66200763"
                           z3="5.69225"
                           zFract="0.68792454"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52834"
                           xFract="0.85169602"
                           y3="7.28351"
                           yFract="0.82399792"
                           z3="6.63237"
                           zFract="0.80154071"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s30s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s25s26;s7s15s43;s22s27s28s38s40s44;s15;s22s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s46s49s50;s15s39s41s46s51;s28s30s34s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.861">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56996"
                           xFract="0.96953656"
                           y3="0.38313"
                           yFract="0.04334426"
                           z3="8.20915"
                           zFract="0.99209904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40832"
                           xFract="0.15932603"
                           y3="1.48757"
                           yFract="0.16829174"
                           z3="1.42569"
                           zFract="0.17229868"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14689"
                           xFract="0.01661796"
                           y3="0.24194"
                           yFract="0.02737115"
                           z3="2.8676"
                           zFract="0.34655759"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91935"
                           xFract="0.21713987"
                           y3="1.40245"
                           yFract="0.15866195"
                           z3="4.24344"
                           zFract="0.51283175"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66269"
                           xFract="0.98002728"
                           y3="0.09563"
                           yFract="0.01081881"
                           z3="5.34187"
                           zFract="0.64558013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53531"
                           xFract="0.17369266"
                           y3="1.38832"
                           yFract="0.15706339"
                           z3="6.72511"
                           zFract="0.8127486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77145"
                           xFract="0.99233152"
                           y3="2.88831"
                           yFract="0.32676023"
                           z3="0.22302"
                           zFract="0.0269526"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46198"
                           xFract="0.16539669"
                           y3="4.41825"
                           yFract="0.49984538"
                           z3="1.39685"
                           zFract="0.16881328"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2954"
                           xFract="0.03341919"
                           y3="2.93868"
                           yFract="0.33245869"
                           z3="3.07247"
                           zFract="0.37131671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64606"
                           xFract="0.18622203"
                           y3="4.45173"
                           yFract="0.50363304"
                           z3="4.06766"
                           zFract="0.49158824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1218"
                           xFract="0.01377948"
                           y3="2.87727"
                           yFract="0.32551126"
                           z3="5.54152"
                           zFract="0.6697084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35834"
                           xFract="0.1536717"
                           y3="4.20128"
                           yFract="0.47529913"
                           z3="6.85471"
                           zFract="0.82841113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17501"
                           xFract="0.01979923"
                           y3="5.69061"
                           yFract="0.64378998"
                           z3="8.15332"
                           zFract="0.98535183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22997"
                           xFract="0.13914894"
                           y3="7.31321"
                           yFract="0.82735794"
                           z3="1.22608"
                           zFract="0.14817524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70948"
                           xFract="0.98532073"
                           y3="6.04279"
                           yFract="0.68363281"
                           z3="2.82673"
                           zFract="0.34161833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50376"
                           xFract="0.17012335"
                           y3="7.50825"
                           yFract="0.8494232"
                           z3="4.20056"
                           zFract="0.50764958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1504"
                           xFract="0.01701505"
                           y3="5.89787"
                           yFract="0.66723772"
                           z3="5.48972"
                           zFract="0.66344822"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.10549"
                           xFract="0.12506627"
                           y3="7.69137"
                           yFract="0.87013993"
                           z3="6.82753"
                           zFract="0.82512635"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91809"
                           xFract="0.3301293"
                           y3="8.61272"
                           yFract="0.97437408"
                           z3="0.04139"
                           zFract="0.0050021"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45421"
                           xFract="0.5039136"
                           y3="1.12938"
                           yFract="0.127769"
                           z3="1.49157"
                           zFract="0.18026046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95895"
                           xFract="0.33475188"
                           y3="8.71179"
                           yFract="0.98558206"
                           z3="2.78818"
                           zFract="0.33695945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47206"
                           xFract="0.50593301"
                           y3="1.22666"
                           yFract="0.13877448"
                           z3="4.04737"
                           zFract="0.48913614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05137"
                           xFract="0.34520753"
                           y3="8.63475"
                           yFract="0.97686638"
                           z3="5.5021"
                           zFract="0.66494438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44652"
                           xFract="0.50304362"
                           y3="1.39697"
                           yFract="0.15804198"
                           z3="6.87829"
                           zFract="0.83126084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05508"
                           xFract="0.34562725"
                           y3="2.81023"
                           yFract="0.31792689"
                           z3="0.02285"
                           zFract="0.00276149"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26786"
                           xFract="0.48283146"
                           y3="4.67159"
                           yFract="0.52850623"
                           z3="1.27583"
                           zFract="0.15418767"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12499"
                           xFract="0.35353631"
                           y3="2.92759"
                           yFract="0.33120406"
                           z3="2.61602"
                           zFract="0.31615343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30703"
                           xFract="0.48726284"
                           y3="4.7216"
                           yFract="0.53416396"
                           z3="3.98226"
                           zFract="0.48126741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10567"
                           xFract="0.3513506"
                           y3="3.12503"
                           yFract="0.35354084"
                           z3="5.44899"
                           zFract="0.65852588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36434"
                           xFract="0.49374643"
                           y3="4.59473"
                           yFract="0.51981091"
                           z3="7.00905"
                           zFract="0.84706356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.63547"
                           xFract="0.29815594"
                           y3="5.88811"
                           yFract="0.66613355"
                           z3="8.18414"
                           zFract="0.98907651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63232"
                           xFract="0.52406354"
                           y3="7.24081"
                           yFract="0.81916718"
                           z3="1.21803"
                           zFract="0.14720238"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77389"
                           xFract="0.31381567"
                           y3="6.20588"
                           yFract="0.7020835"
                           z3="2.50591"
                           zFract="0.30284633"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42993"
                           xFract="0.50116676"
                           y3="7.23306"
                           yFract="0.81829041"
                           z3="4.00015"
                           zFract="0.48342946"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68717"
                           xFract="0.30400487"
                           y3="6.08024"
                           yFract="0.6878696"
                           z3="5.64405"
                           zFract="0.68209944"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48284"
                           xFract="0.50715257"
                           y3="7.28232"
                           yFract="0.82386329"
                           z3="6.94424"
                           zFract="0.83923108"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.0135"
                           xFract="0.68031917"
                           y3="8.76938"
                           yFract="0.99209734"
                           z3="8.12733"
                           zFract="0.98221086"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22415"
                           xFract="0.8172824"
                           y3="1.46453"
                           yFract="0.16568518"
                           z3="1.73352"
                           zFract="0.2095008"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98559"
                           xFract="0.67716166"
                           y3="8.59975"
                           yFract="0.97290676"
                           z3="2.81382"
                           zFract="0.34005812"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37657"
                           xFract="0.83452598"
                           y3="1.62071"
                           yFract="0.18335413"
                           z3="4.2590"
                           zFract="0.51471222"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79125"
                           xFract="0.65517559"
                           y3="8.81157"
                           yFract="0.99687037"
                           z3="5.50243"
                           zFract="0.66498426"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04763"
                           xFract="0.79731235"
                           y3="1.72392"
                           yFract="0.19503049"
                           z3="6.76373"
                           zFract="0.81741594"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64022"
                           xFract="0.63808926"
                           y3="3.04035"
                           yFract="0.34396082"
                           z3="0.14331"
                           zFract="0.01731942"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43464"
                           xFract="0.84109555"
                           y3="4.29456"
                           yFract="0.48585208"
                           z3="1.47337"
                           zFract="0.17806094"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80178"
                           xFract="0.65636687"
                           y3="3.06545"
                           yFract="0.34680043"
                           z3="2.91158"
                           zFract="0.35187269"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59118"
                           xFract="0.85880523"
                           y3="4.5663"
                           yFract="0.51659457"
                           z3="4.31971"
                           zFract="0.5220492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63037"
                           xFract="0.63697491"
                           y3="3.09933"
                           yFract="0.35063334"
                           z3="5.47034"
                           zFract="0.66110609"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38422"
                           xFract="0.83539144"
                           y3="4.17199"
                           yFract="0.4719855"
                           z3="6.81023"
                           zFract="0.8230356"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.20752"
                           xFract="0.70226904"
                           y3="5.76199"
                           yFract="0.65186535"
                           z3="0.15376"
                           zFract="0.01858233"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50146"
                           xFract="0.84865503"
                           y3="7.54162"
                           yFract="0.85319841"
                           z3="1.45941"
                           zFract="0.17637383"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92639"
                           xFract="0.67046424"
                           y3="5.69655"
                           yFract="0.64446199"
                           z3="2.54778"
                           zFract="0.30790643"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22328"
                           xFract="0.81718398"
                           y3="7.15138"
                           yFract="0.80904979"
                           z3="4.16054"
                           zFract="0.50281305"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99273"
                           xFract="0.67796942"
                           y3="5.84049"
                           yFract="0.66074621"
                           z3="5.69849"
                           zFract="0.68867867"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52775"
                           xFract="0.85162927"
                           y3="7.28619"
                           yFract="0.82430111"
                           z3="6.63315"
                           zFract="0.80163498"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s8s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s25s26;s7s15s43;s22s28s38s40s44;s15;s22s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s46s49s50;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.862">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56582"
                           xFract="0.96906819"
                           y3="0.38521"
                           yFract="0.04357957"
                           z3="8.22134"
                           zFract="0.99357224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40763"
                           xFract="0.15924797"
                           y3="1.5060"
                           yFract="0.17037676"
                           z3="1.43098"
                           zFract="0.17293799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14466"
                           xFract="0.01636567"
                           y3="0.23666"
                           yFract="0.02677381"
                           z3="2.85541"
                           zFract="0.34508439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91589"
                           xFract="0.21674843"
                           y3="1.40606"
                           yFract="0.15907035"
                           z3="4.25261"
                           zFract="0.51393997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67116"
                           xFract="0.98098551"
                           y3="0.09459"
                           yFract="0.01070115"
                           z3="5.33185"
                           zFract="0.64436918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52978"
                           xFract="0.17306704"
                           y3="1.38432"
                           yFract="0.15661086"
                           z3="6.74117"
                           zFract="0.8146895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7855"
                           xFract="0.99392102"
                           y3="2.90047"
                           yFract="0.32813592"
                           z3="0.20946"
                           zFract="0.02531383"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46926"
                           xFract="0.16622029"
                           y3="4.42297"
                           yFract="0.50037936"
                           z3="1.39313"
                           zFract="0.16836371"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28976"
                           xFract="0.03278112"
                           y3="2.93104"
                           yFract="0.33159436"
                           z3="3.08656"
                           zFract="0.37301952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64974"
                           xFract="0.18663835"
                           y3="4.44585"
                           yFract="0.50296782"
                           z3="4.08501"
                           zFract="0.49368504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10324"
                           xFract="0.01167975"
                           y3="2.88763"
                           yFract="0.3266833"
                           z3="5.54652"
                           zFract="0.67031266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37368"
                           xFract="0.15540714"
                           y3="4.2042"
                           yFract="0.47562948"
                           z3="6.83966"
                           zFract="0.8265923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18167"
                           xFract="0.02055269"
                           y3="5.68081"
                           yFract="0.64268129"
                           z3="8.14486"
                           zFract="0.98432941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22725"
                           xFract="0.13884122"
                           y3="7.31633"
                           yFract="0.82771091"
                           z3="1.22948"
                           zFract="0.14858614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70642"
                           xFract="0.98497455"
                           y3="6.03268"
                           yFract="0.68248904"
                           z3="2.82229"
                           zFract="0.34108175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50493"
                           xFract="0.17025571"
                           y3="7.5008"
                           yFract="0.84858037"
                           z3="4.18433"
                           zFract="0.50568814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14579"
                           xFract="0.01649351"
                           y3="5.8993"
                           yFract="0.6673995"
                           z3="5.47611"
                           zFract="0.66180341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11184"
                           xFract="0.12578466"
                           y3="7.68876"
                           yFract="0.86984465"
                           z3="6.83383"
                           zFract="0.82588772"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91622"
                           xFract="0.32991775"
                           y3="8.6039"
                           yFract="0.97337625"
                           z3="0.04744"
                           zFract="0.00573326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45739"
                           xFract="0.50427336"
                           y3="1.13635"
                           yFract="0.12855753"
                           z3="1.48671"
                           zFract="0.17967312"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.96495"
                           xFract="0.33543067"
                           y3="8.71175"
                           yFract="0.98557754"
                           z3="2.80047"
                           zFract="0.33844474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50353"
                           xFract="0.50949327"
                           y3="1.23302"
                           yFract="0.139494"
                           z3="4.04759"
                           zFract="0.48916272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05337"
                           xFract="0.3454338"
                           y3="8.64162"
                           yFract="0.97764359"
                           z3="5.52087"
                           zFract="0.66721279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44622"
                           xFract="0.50300968"
                           y3="1.3990"
                           yFract="0.15827164"
                           z3="6.87075"
                           zFract="0.83034961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05328"
                           xFract="0.34542362"
                           y3="2.81742"
                           yFract="0.31874031"
                           z3="0.01151"
                           zFract="0.00139102"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26383"
                           xFract="0.48237554"
                           y3="4.67626"
                           yFract="0.52903456"
                           z3="1.27897"
                           zFract="0.15456715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.13625"
                           xFract="0.35481018"
                           y3="2.92989"
                           yFract="0.33146426"
                           z3="2.61402"
                           zFract="0.31591173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29691"
                           xFract="0.48611794"
                           y3="4.72999"
                           yFract="0.53511314"
                           z3="3.97844"
                           zFract="0.48080575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10842"
                           xFract="0.35166171"
                           y3="3.11461"
                           yFract="0.352362"
                           z3="5.44568"
                           zFract="0.65812586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36228"
                           xFract="0.49351338"
                           y3="4.58964"
                           yFract="0.51923507"
                           z3="7.01472"
                           zFract="0.84774879"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65069"
                           xFract="0.29987781"
                           y3="5.88957"
                           yFract="0.66629872"
                           z3="8.18348"
                           zFract="0.98899675"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64013"
                           xFract="0.5249471"
                           y3="7.23898"
                           yFract="0.81896015"
                           z3="1.2311"
                           zFract="0.14878192"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75915"
                           xFract="0.31214811"
                           y3="6.17243"
                           yFract="0.69829924"
                           z3="2.50947"
                           zFract="0.30327656"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41887"
                           xFract="0.49991552"
                           y3="7.22747"
                           yFract="0.817658"
                           z3="3.99346"
                           zFract="0.48262096"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67582"
                           xFract="0.30272082"
                           y3="6.10264"
                           yFract="0.69040375"
                           z3="5.65572"
                           zFract="0.68350979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48763"
                           xFract="0.50769447"
                           y3="7.28338"
                           yFract="0.82398321"
                           z3="6.94381"
                           zFract="0.83917912"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00868"
                           xFract="0.67977387"
                           y3="8.7743"
                           yFract="0.99265394"
                           z3="8.11513"
                           zFract="0.98073646"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23184"
                           xFract="0.81815239"
                           y3="1.47215"
                           yFract="0.16654725"
                           z3="1.74516"
                           zFract="0.21090753"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98029"
                           xFract="0.67656206"
                           y3="8.59943"
                           yFract="0.97287055"
                           z3="2.81011"
                           zFract="0.33960976"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.37387"
                           xFract="0.83422052"
                           y3="1.61981"
                           yFract="0.18325231"
                           z3="4.27534"
                           zFract="0.51668696"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.79749"
                           xFract="0.65588153"
                           y3="8.81603"
                           yFract="0.99737494"
                           z3="5.51226"
                           zFract="0.66617224"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04157"
                           xFract="0.79662677"
                           y3="1.70648"
                           yFract="0.19305746"
                           z3="6.75893"
                           zFract="0.81683585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63489"
                           xFract="0.63748627"
                           y3="3.03724"
                           yFract="0.34360898"
                           z3="0.13414"
                           zFract="0.0162112"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43298"
                           xFract="0.84090776"
                           y3="4.29556"
                           yFract="0.48596521"
                           z3="1.45622"
                           zFract="0.17598831"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82245"
                           xFract="0.65870531"
                           y3="3.07225"
                           yFract="0.34756973"
                           z3="2.90663"
                           zFract="0.35127447"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58544"
                           xFract="0.85815586"
                           y3="4.5583"
                           yFract="0.51568951"
                           z3="4.32146"
                           zFract="0.52226069"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62685"
                           xFract="0.63657669"
                           y3="3.10171"
                           yFract="0.3509026"
                           z3="5.45676"
                           zFract="0.65946491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37537"
                           xFract="0.83439022"
                           y3="4.16711"
                           yFract="0.47143341"
                           z3="6.81142"
                           zFract="0.82317941"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.21531"
                           xFract="0.70315034"
                           y3="5.7683"
                           yFract="0.65257921"
                           z3="0.15937"
                           zFract="0.01926032"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.49156"
                           xFract="0.84753503"
                           y3="7.54935"
                           yFract="0.85407292"
                           z3="1.45868"
                           zFract="0.17628561"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89965"
                           xFract="0.66743909"
                           y3="5.68833"
                           yFract="0.64353204"
                           z3="2.53773"
                           zFract="0.30669186"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.21491"
                           xFract="0.81623706"
                           y3="7.15186"
                           yFract="0.80910409"
                           z3="4.15655"
                           zFract="0.50233085"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00116"
                           xFract="0.67892312"
                           y3="5.82856"
                           yFract="0.65939654"
                           z3="5.70405"
                           zFract="0.68935061"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52642"
                           xFract="0.85147881"
                           y3="7.28977"
                           yFract="0.82470612"
                           z3="6.63623"
                           zFract="0.8020072"/>
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                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s16s17;s14;;s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s30s31s34;s23s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s25s26;s7s15s43;s22s28s38s40s44;s15;s22s24s28s29s30s40s42s45;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49s50;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.863">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56194"
                           xFract="0.96862924"
                           y3="0.38671"
                           yFract="0.04374927"
                           z3="8.23339"
                           zFract="0.99502852"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.40861"
                           xFract="0.15935884"
                           y3="1.52425"
                           yFract="0.17244142"
                           z3="1.43557"
                           zFract="0.1734927"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.14175"
                           xFract="0.01603646"
                           y3="0.23022"
                           yFract="0.02604524"
                           z3="2.84373"
                           zFract="0.34367283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91103"
                           xFract="0.21619861"
                           y3="1.41046"
                           yFract="0.15956813"
                           z3="4.26142"
                           zFract="0.51500468"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67997"
                           xFract="0.9819822"
                           y3="0.09387"
                           yFract="0.0106197"
                           z3="5.32217"
                           zFract="0.64319933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5248"
                           xFract="0.17250365"
                           y3="1.38051"
                           yFract="0.15617983"
                           z3="6.75822"
                           zFract="0.81675004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.79954"
                           xFract="0.9955094"
                           y3="2.91202"
                           yFract="0.32944259"
                           z3="0.19456"
                           zFract="0.02351313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47663"
                           xFract="0.16705408"
                           y3="4.42677"
                           yFract="0.50080926"
                           z3="1.39026"
                           zFract="0.16801686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28281"
                           xFract="0.03199486"
                           y3="2.92271"
                           yFract="0.33065197"
                           z3="3.09917"
                           zFract="0.37454348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65377"
                           xFract="0.18709428"
                           y3="4.44119"
                           yFract="0.50244062"
                           z3="4.10246"
                           zFract="0.49579392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08459"
                           xFract="0.00956983"
                           y3="2.89698"
                           yFract="0.32774109"
                           z3="5.55064"
                           zFract="0.67081058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39074"
                           xFract="0.15733717"
                           y3="4.20714"
                           yFract="0.47596208"
                           z3="6.82516"
                           zFract="0.82483993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18595"
                           xFract="0.02103689"
                           y3="5.67182"
                           yFract="0.64166423"
                           z3="8.13635"
                           zFract="0.98330096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22361"
                           xFract="0.13842942"
                           y3="7.32133"
                           yFract="0.82827657"
                           z3="1.23302"
                           zFract="0.14901396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70509"
                           xFract="0.98482408"
                           y3="6.02149"
                           yFract="0.68122309"
                           z3="2.81717"
                           zFract="0.34046298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50472"
                           xFract="0.17023196"
                           y3="7.49294"
                           yFract="0.84769115"
                           z3="4.16747"
                           zFract="0.50365056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14205"
                           xFract="0.0160704"
                           y3="5.90058"
                           yFract="0.66754431"
                           z3="5.46289"
                           zFract="0.66020574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.11933"
                           xFract="0.12663202"
                           y3="7.6856"
                           yFract="0.86948716"
                           z3="6.8412"
                           zFract="0.82677841"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91434"
                           xFract="0.32970506"
                           y3="8.59599"
                           yFract="0.97248138"
                           z3="0.05323"
                           zFract="0.006433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46117"
                           xFract="0.504701"
                           y3="1.14426"
                           yFract="0.1294524"
                           z3="1.48085"
                           zFract="0.17896492"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97047"
                           xFract="0.33605516"
                           y3="8.7113"
                           yFract="0.98552663"
                           z3="2.81108"
                           zFract="0.33972698"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53456"
                           xFract="0.51300376"
                           y3="1.24089"
                           yFract="0.14038434"
                           z3="4.04795"
                           zFract="0.48920623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05619"
                           xFract="0.34575283"
                           y3="8.64862"
                           yFract="0.97843552"
                           z3="5.5406"
                           zFract="0.66959721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44524"
                           xFract="0.50289881"
                           y3="1.40121"
                           yFract="0.15852166"
                           z3="6.86349"
                           zFract="0.82947222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05096"
                           xFract="0.34516115"
                           y3="2.82473"
                           yFract="0.3195673"
                           z3="0.00025"
                           zFract="0.00003021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25911"
                           xFract="0.48184155"
                           y3="4.68009"
                           yFract="0.52946785"
                           z3="1.28202"
                           zFract="0.15493575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14737"
                           xFract="0.3560682"
                           y3="2.93205"
                           yFract="0.33170863"
                           z3="2.61246"
                           zFract="0.31572319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2862"
                           xFract="0.4849063"
                           y3="4.73817"
                           yFract="0.53603856"
                           z3="3.97544"
                           zFract="0.48044319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11152"
                           xFract="0.35201242"
                           y3="3.10363"
                           yFract="0.35111981"
                           z3="5.4429"
                           zFract="0.65778989"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.36001"
                           xFract="0.49325657"
                           y3="4.5848"
                           yFract="0.51868751"
                           z3="7.02005"
                           zFract="0.84839294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6666"
                           xFract="0.30167774"
                           y3="5.89198"
                           yFract="0.66657137"
                           z3="8.1823"
                           zFract="0.98885414"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64698"
                           xFract="0.52572205"
                           y3="7.23785"
                           yFract="0.81883231"
                           z3="1.24422"
                           zFract="0.15036751"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74493"
                           xFract="0.31053937"
                           y3="6.13835"
                           yFract="0.6944437"
                           z3="2.51397"
                           zFract="0.3038204"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40823"
                           xFract="0.49871179"
                           y3="7.22131"
                           yFract="0.81696111"
                           z3="3.98781"
                           zFract="0.48193814"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66559"
                           xFract="0.30156348"
                           y3="6.12403"
                           yFract="0.69282365"
                           z3="5.66761"
                           zFract="0.68494673"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49243"
                           xFract="0.50823751"
                           y3="7.28373"
                           yFract="0.82402281"
                           z3="6.94365"
                           zFract="0.83915978"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00424"
                           xFract="0.67927157"
                           y3="8.77943"
                           yFract="0.99323431"
                           z3="8.10353"
                           zFract="0.97933457"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23958"
                           xFract="0.81902803"
                           y3="1.48058"
                           yFract="0.16750095"
                           z3="1.75559"
                           zFract="0.21216803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97438"
                           xFract="0.67589345"
                           y3="8.60006"
                           yFract="0.97294183"
                           z3="2.80688"
                           zFract="0.3392194"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36943"
                           xFract="0.83371822"
                           y3="1.61939"
                           yFract="0.1832048"
                           z3="4.2904"
                           zFract="0.518507"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.80478"
                           xFract="0.65670626"
                           y3="8.81939"
                           yFract="0.99775507"
                           z3="5.52193"
                           zFract="0.66734089"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03638"
                           xFract="0.79603961"
                           y3="1.68871"
                           yFract="0.19104711"
                           z3="6.7548"
                           zFract="0.81633672"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63035"
                           xFract="0.63697265"
                           y3="3.03346"
                           yFract="0.34318134"
                           z3="0.12522"
                           zFract="0.01513319"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43232"
                           xFract="0.84083309"
                           y3="4.29586"
                           yFract="0.48599915"
                           z3="1.43989"
                           zFract="0.17401479"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84259"
                           xFract="0.66098378"
                           y3="3.07927"
                           yFract="0.34836392"
                           z3="2.90145"
                           zFract="0.35064846"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.57803"
                           xFract="0.85731755"
                           y3="4.54856"
                           yFract="0.51458761"
                           z3="4.32193"
                           zFract="0.52231749"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62315"
                           xFract="0.6361581"
                           y3="3.10449"
                           yFract="0.3512171"
                           z3="5.44249"
                           zFract="0.65774034"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36673"
                           xFract="0.83341276"
                           y3="4.16298"
                           yFract="0.47096618"
                           z3="6.81367"
                           zFract="0.82345133"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.22309"
                           xFract="0.7040305"
                           y3="5.77531"
                           yFract="0.65337226"
                           z3="0.1628"
                           zFract="0.01967484"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48214"
                           xFract="0.84646932"
                           y3="7.55646"
                           yFract="0.85487729"
                           z3="1.45673"
                           zFract="0.17604995"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87435"
                           xFract="0.66457685"
                           y3="5.68127"
                           yFract="0.64273333"
                           z3="2.5296"
                           zFract="0.30570933"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.20671"
                           xFract="0.81530938"
                           y3="7.15314"
                           yFract="0.8092489"
                           z3="4.15289"
                           zFract="0.50188853"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00815"
                           xFract="0.67971391"
                           y3="5.81596"
                           yFract="0.65797108"
                           z3="5.70892"
                           zFract="0.68993916"/>
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                           id="a54"
                           x3="7.52444"
                           xFract="0.85125481"
                           y3="7.29423"
                           yFract="0.82521069"
                           z3="6.64152"
                           zFract="0.80264651"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s9;s4s6s9s10;s11;s12;;;;s10s12s13s16;s13s17;s14;;s16;s4s20;s16s18;;s2s8s20;s25;s2s4s8s10s20s22s25s26;s10s27;s4s6s10s12s24s28;s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s30s31s34;s23s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s25s26;s7s15s43;s22s28s38s40s44;s15s45;s22s24s28s29s30s40s42s45s46;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.864">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55837"
                           xFract="0.96822536"
                           y3="0.38765"
                           yFract="0.04385561"
                           z3="8.24525"
                           zFract="0.99646183"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41124"
                           xFract="0.15965638"
                           y3="1.54223"
                           yFract="0.17447554"
                           z3="1.43948"
                           zFract="0.17396524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13821"
                           xFract="0.01563597"
                           y3="0.22269"
                           yFract="0.02519336"
                           z3="2.8326"
                           zFract="0.34232774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90484"
                           xFract="0.21549832"
                           y3="1.41551"
                           yFract="0.16013945"
                           z3="4.26982"
                           zFract="0.51601985"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68917"
                           xFract="0.98302302"
                           y3="0.09333"
                           yFract="0.01055861"
                           z3="5.31292"
                           zFract="0.64208144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5203"
                           xFract="0.17199455"
                           y3="1.37697"
                           yFract="0.15577934"
                           z3="6.77614"
                           zFract="0.81891572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81352"
                           xFract="0.99709098"
                           y3="2.92289"
                           yFract="0.33067234"
                           z3="0.17836"
                           zFract="0.02155531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.48397"
                           xFract="0.16788447"
                           y3="4.42952"
                           yFract="0.50112037"
                           z3="1.38824"
                           zFract="0.16777274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27464"
                           xFract="0.03107057"
                           y3="2.91382"
                           yFract="0.32964623"
                           z3="3.11028"
                           zFract="0.37588615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65805"
                           xFract="0.18757848"
                           y3="4.43766"
                           yFract="0.50204127"
                           z3="4.11989"
                           zFract="0.49790038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06608"
                           xFract="0.00747576"
                           y3="2.90523"
                           yFract="0.32867443"
                           z3="5.55404"
                           zFract="0.67122147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40945"
                           xFract="0.15945387"
                           y3="4.21012"
                           yFract="0.47629922"
                           z3="6.81119"
                           zFract="0.82315162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18792"
                           xFract="0.02125976"
                           y3="5.66369"
                           yFract="0.64074447"
                           z3="8.1278"
                           zFract="0.98226767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21913"
                           xFract="0.13792259"
                           y3="7.32802"
                           yFract="0.82903342"
                           z3="1.23671"
                           zFract="0.14945991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70535"
                           xFract="0.98485349"
                           y3="6.00932"
                           yFract="0.67984628"
                           z3="2.81141"
                           zFract="0.33976687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5032"
                           xFract="0.17005999"
                           y3="7.48479"
                           yFract="0.84676912"
                           z3="4.15012"
                           zFract="0.50155376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13912"
                           xFract="0.01573892"
                           y3="5.90178"
                           yFract="0.66768007"
                           z3="5.45018"
                           zFract="0.6586697"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.12774"
                           xFract="0.12758346"
                           y3="7.68195"
                           yFract="0.86907422"
                           z3="6.84956"
                           zFract="0.82778874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91251"
                           xFract="0.32949803"
                           y3="8.58904"
                           yFract="0.97169511"
                           z3="0.05881"
                           zFract="0.00710736"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46546"
                           xFract="0.50518634"
                           y3="1.15303"
                           yFract="0.13044457"
                           z3="1.47403"
                           zFract="0.1781407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97557"
                           xFract="0.33663213"
                           y3="8.71061"
                           yFract="0.98544857"
                           z3="2.81997"
                           zFract="0.34080137"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5649"
                           xFract="0.51643618"
                           y3="1.25018"
                           yFract="0.14143534"
                           z3="4.04841"
                           zFract="0.48926182"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05971"
                           xFract="0.34615105"
                           y3="8.65572"
                           yFract="0.97923875"
                           z3="5.5610"
                           zFract="0.67206261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44356"
                           xFract="0.50270875"
                           y3="1.40365"
                           yFract="0.15879771"
                           z3="6.85658"
                           zFract="0.82863713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04813"
                           xFract="0.34484099"
                           y3="2.8321"
                           yFract="0.32040108"
                           z3="8.26367"
                           zFract="0.99868794"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2537"
                           xFract="0.48122951"
                           y3="4.6829"
                           yFract="0.52978576"
                           z3="1.28478"
                           zFract="0.1552693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.15829"
                           xFract="0.35730361"
                           y3="2.93404"
                           yFract="0.33193376"
                           z3="2.61139"
                           zFract="0.31559388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27495"
                           xFract="0.48363356"
                           y3="4.7460"
                           yFract="0.53692438"
                           z3="3.97339"
                           zFract="0.48019544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11505"
                           xFract="0.35241178"
                           y3="3.09212"
                           yFract="0.34981766"
                           z3="5.44068"
                           zFract="0.6575216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35757"
                           xFract="0.49298053"
                           y3="4.58023"
                           yFract="0.5181705"
                           z3="7.02493"
                           zFract="0.8489827"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6830"
                           xFract="0.30353311"
                           y3="5.89542"
                           yFract="0.66696055"
                           z3="8.18066"
                           zFract="0.98865595"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65273"
                           xFract="0.52637256"
                           y3="7.23749"
                           yFract="0.81879158"
                           z3="1.25721"
                           zFract="0.15193739"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73127"
                           xFract="0.30899399"
                           y3="6.10401"
                           yFract="0.69055875"
                           z3="2.51937"
                           zFract="0.304473"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39806"
                           xFract="0.49756124"
                           y3="7.21467"
                           yFract="0.81620991"
                           z3="3.98329"
                           zFract="0.48139189"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65656"
                           xFract="0.3005419"
                           y3="6.14431"
                           yFract="0.69511796"
                           z3="5.67966"
                           zFract="0.68640301"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49726"
                           xFract="0.50878393"
                           y3="7.28334"
                           yFract="0.82397869"
                           z3="6.94378"
                           zFract="0.83917549"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00018"
                           xFract="0.67881225"
                           y3="8.78469"
                           yFract="0.99382939"
                           z3="8.09269"
                           zFract="0.97802452"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24734"
                           xFract="0.81990593"
                           y3="1.48979"
                           yFract="0.16854289"
                           z3="1.76475"
                           zFract="0.21327504"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.9679"
                           xFract="0.67516035"
                           y3="8.60167"
                           yFract="0.97312397"
                           z3="2.80415"
                           zFract="0.33888947"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36325"
                           xFract="0.83301906"
                           y3="1.6194"
                           yFract="0.18320593"
                           z3="4.30404"
                           zFract="0.52015543"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.81305"
                           xFract="0.65764186"
                           y3="8.82148"
                           yFract="0.99799151"
                           z3="5.53129"
                           zFract="0.66847207"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03212"
                           xFract="0.79555767"
                           y3="1.67087"
                           yFract="0.18902883"
                           z3="6.75138"
                           zFract="0.81592341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62664"
                           xFract="0.63655293"
                           y3="3.02905"
                           yFract="0.34268243"
                           z3="0.11662"
                           zFract="0.01409386"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43268"
                           xFract="0.84087382"
                           y3="4.29546"
                           yFract="0.4859539"
                           z3="1.42445"
                           zFract="0.17214882"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86204"
                           xFract="0.6631842"
                           y3="3.08655"
                           yFract="0.34918752"
                           z3="2.89611"
                           zFract="0.3500031"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.56897"
                           xFract="0.85629257"
                           y3="4.5372"
                           yFract="0.51330243"
                           z3="4.32105"
                           zFract="0.52221114"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61936"
                           xFract="0.63572933"
                           y3="3.1077"
                           yFract="0.35158026"
                           z3="5.42767"
                           zFract="0.6559493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.35827"
                           xFract="0.83245566"
                           y3="4.15957"
                           yFract="0.4705804"
                           z3="6.81704"
                           zFract="0.8238586"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.23077"
                           xFract="0.70489936"
                           y3="5.78301"
                           yFract="0.65424338"
                           z3="0.16396"
                           zFract="0.01981503"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47327"
                           xFract="0.84546584"
                           y3="7.56286"
                           yFract="0.85560134"
                           z3="1.45362"
                           zFract="0.1756741"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85093"
                           xFract="0.6619273"
                           y3="5.67537"
                           yFract="0.64206585"
                           z3="2.52354"
                           zFract="0.30497696"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19873"
                           xFract="0.81440659"
                           y3="7.15511"
                           yFract="0.80947177"
                           z3="4.14955"
                           zFract="0.50148488"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01368"
                           xFract="0.68033953"
                           y3="5.80284"
                           yFract="0.65648679"
                           z3="5.71308"
                           zFract="0.69044191"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52194"
                           xFract="0.85097198"
                           y3="7.29952"
                           yFract="0.82580916"
                           z3="6.64891"
                           zFract="0.80353962"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s9;s6s9s10;s11;s12;;;;s10s12s13s16;s13s17;s14;;s16;s4s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s26s27;s4s10s12s24s28;s25s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s30s31s34;s23s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s26;s7s15s43;s22s28s38s40s44;s15s45;s22s24s28s29s30s40s42s45s46;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.865">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55516"
                           xFract="0.9678622"
                           y3="0.38805"
                           yFract="0.04390087"
                           z3="8.2569"
                           zFract="0.99786977"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.41547"
                           xFract="0.16013493"
                           y3="1.55984"
                           yFract="0.17646779"
                           z3="1.44274"
                           zFract="0.17435922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.13415"
                           xFract="0.01517666"
                           y3="0.21418"
                           yFract="0.02423061"
                           z3="2.82209"
                           zFract="0.34105757"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89741"
                           xFract="0.21465775"
                           y3="1.42107"
                           yFract="0.16076846"
                           z3="4.27777"
                           zFract="0.51698063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69881"
                           xFract="0.98411361"
                           y3="0.09286"
                           yFract="0.01050544"
                           z3="5.30419"
                           zFract="0.64102639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5162"
                           xFract="0.17153071"
                           y3="1.37376"
                           yFract="0.15541619"
                           z3="6.79478"
                           zFract="0.82116842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8274"
                           xFract="0.99866125"
                           y3="2.93301"
                           yFract="0.33181723"
                           z3="0.1609"
                           zFract="0.01944522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49118"
                           xFract="0.16870015"
                           y3="4.43108"
                           yFract="0.50129686"
                           z3="1.38701"
                           zFract="0.16762409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26537"
                           xFract="0.03002183"
                           y3="2.90455"
                           yFract="0.3285975"
                           z3="3.11986"
                           zFract="0.37704392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66248"
                           xFract="0.18807966"
                           y3="4.43515"
                           yFract="0.50175731"
                           z3="4.13722"
                           zFract="0.49999476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04795"
                           xFract="0.00542468"
                           y3="2.91232"
                           yFract="0.32947653"
                           z3="5.55687"
                           zFract="0.67156349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42969"
                           xFract="0.16174366"
                           y3="4.21316"
                           yFract="0.47664314"
                           z3="6.79774"
                           zFract="0.82152614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1877"
                           xFract="0.02123487"
                           y3="5.65645"
                           yFract="0.6399254"
                           z3="8.11925"
                           zFract="0.98123437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21389"
                           xFract="0.13732978"
                           y3="7.3362"
                           yFract="0.82995884"
                           z3="1.24053"
                           zFract="0.14992157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.70706"
                           xFract="0.98504695"
                           y3="5.99626"
                           yFract="0.67836877"
                           z3="2.80504"
                           zFract="0.33899703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50047"
                           xFract="0.16975114"
                           y3="7.47644"
                           yFract="0.84582447"
                           z3="4.13243"
                           zFract="0.49941588"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13689"
                           xFract="0.01548664"
                           y3="5.90296"
                           yFract="0.66781356"
                           z3="5.43807"
                           zFract="0.65720617"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.13683"
                           xFract="0.12861183"
                           y3="7.67787"
                           yFract="0.86861265"
                           z3="6.85885"
                           zFract="0.82891146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91081"
                           xFract="0.3293057"
                           y3="8.58308"
                           yFract="0.97102085"
                           z3="0.06418"
                           zFract="0.00775633"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47019"
                           xFract="0.50572145"
                           y3="1.16257"
                           yFract="0.13152385"
                           z3="1.46631"
                           zFract="0.17720772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98031"
                           xFract="0.33716838"
                           y3="8.70985"
                           yFract="0.98536259"
                           z3="2.82711"
                           zFract="0.34166426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59426"
                           xFract="0.51975774"
                           y3="1.26082"
                           yFract="0.14263906"
                           z3="4.04893"
                           zFract="0.48932467"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0638"
                           xFract="0.34661376"
                           y3="8.66287"
                           yFract="0.98004765"
                           z3="5.58175"
                           zFract="0.67457031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44119"
                           xFract="0.50244062"
                           y3="1.40637"
                           yFract="0.15910542"
                           z3="6.85007"
                           zFract="0.82785037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04481"
                           xFract="0.34446539"
                           y3="2.83948"
                           yFract="0.321236"
                           z3="8.25281"
                           zFract="0.99737548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2476"
                           xFract="0.4805394"
                           y3="4.68453"
                           yFract="0.52997016"
                           z3="1.28706"
                           zFract="0.15554485"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.16897"
                           xFract="0.35851186"
                           y3="2.93582"
                           yFract="0.33213513"
                           z3="2.61084"
                           zFract="0.31552741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26321"
                           xFract="0.48230539"
                           y3="4.75332"
                           yFract="0.53775251"
                           z3="3.97239"
                           zFract="0.48007459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11908"
                           xFract="0.3528677"
                           y3="3.08011"
                           yFract="0.34845895"
                           z3="5.43903"
                           zFract="0.65732219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35502"
                           xFract="0.49269204"
                           y3="4.57597"
                           yFract="0.51768855"
                           z3="7.02926"
                           zFract="0.84950599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69971"
                           xFract="0.30542354"
                           y3="5.89992"
                           yFract="0.66746964"
                           z3="8.17868"
                           zFract="0.98841666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65723"
                           xFract="0.52688166"
                           y3="7.23799"
                           yFract="0.81884815"
                           z3="1.26994"
                           zFract="0.15347585"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71818"
                           xFract="0.30751309"
                           y3="6.06981"
                           yFract="0.68668963"
                           z3="2.52564"
                           zFract="0.30523075"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38842"
                           xFract="0.49647065"
                           y3="7.20761"
                           yFract="0.8154112"
                           z3="3.97996"
                           zFract="0.48098945"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64878"
                           xFract="0.29966173"
                           y3="6.16339"
                           yFract="0.69727652"
                           z3="5.69175"
                           zFract="0.68786412"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50215"
                           xFract="0.50933715"
                           y3="7.28215"
                           yFract="0.82384406"
                           z3="6.94422"
                           zFract="0.83922867"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99647"
                           xFract="0.67839253"
                           y3="8.7900"
                           yFract="0.99443012"
                           z3="8.08278"
                           zFract="0.97682687"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2551"
                           xFract="0.82078384"
                           y3="1.49972"
                           yFract="0.1696663"
                           z3="1.77258"
                           zFract="0.21422132"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96088"
                           xFract="0.67436617"
                           y3="8.60425"
                           yFract="0.97341585"
                           z3="2.80195"
                           zFract="0.3386236"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.35536"
                           xFract="0.83212645"
                           y3="1.61977"
                           yFract="0.18324779"
                           z3="4.31611"
                           zFract="0.52161413"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.82218"
                           xFract="0.65867476"
                           y3="8.82216"
                           yFract="0.99806844"
                           z3="5.54022"
                           zFract="0.66955129"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.02886"
                           xFract="0.79518886"
                           y3="1.65322"
                           yFract="0.18703205"
                           z3="6.7487"
                           zFract="0.81559952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62376"
                           xFract="0.63622711"
                           y3="3.02402"
                           yFract="0.34211337"
                           z3="0.10841"
                           zFract="0.01310166"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43403"
                           xFract="0.84102654"
                           y3="4.29437"
                           yFract="0.48583059"
                           z3="1.40999"
                           zFract="0.17040129"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8807"
                           xFract="0.66529524"
                           y3="3.09413"
                           yFract="0.35004506"
                           z3="2.89062"
                           zFract="0.34933962"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55831"
                           xFract="0.85508659"
                           y3="4.5244"
                           yFract="0.51185434"
                           z3="4.31881"
                           zFract="0.52194043"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61552"
                           xFract="0.6352949"
                           y3="3.11133"
                           yFract="0.35199093"
                           z3="5.41246"
                           zFract="0.65411113"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34997"
                           xFract="0.83151667"
                           y3="4.15686"
                           yFract="0.47027381"
                           z3="6.82157"
                           zFract="0.82440607"/>
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                           id="a49"
                           x3="6.23823"
                           xFract="0.70574332"
                           y3="5.79141"
                           yFract="0.65519369"
                           z3="0.16283"
                           zFract="0.01967847"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46502"
                           xFract="0.8445325"
                           y3="7.56843"
                           yFract="0.85623148"
                           z3="1.4494"
                           zFract="0.1751641"/>
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                           id="a51"
                           x3="5.82977"
                           xFract="0.65953343"
                           y3="5.67062"
                           yFract="0.64152848"
                           z3="2.51966"
                           zFract="0.30450805"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19102"
                           xFract="0.81353434"
                           y3="7.15767"
                           yFract="0.80976139"
                           z3="4.14651"
                           zFract="0.50111749"/>
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                           id="a53"
                           x3="6.01772"
                           xFract="0.68079659"
                           y3="5.78935"
                           yFract="0.65496064"
                           z3="5.7165"
                           zFract="0.69085523"/>
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                           id="a54"
                           x3="7.5190"
                           xFract="0.85063937"
                           y3="7.30558"
                           yFract="0.82649474"
                           z3="6.65823"
                           zFract="0.80466597"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;;s2s4s8;s9;s6s9s10;s10s11;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s26s27;s4s10s12s24s28;s25s29;s12s13s30;s19s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s17s18s23s30s31s34;s23s31s35;s36;s7;s32s34;s5s38;s34s36s37;s1s24s40;s20s26;s7s15s43;s22s28s38s40s44;s15s45;s22s24s28s29s30s40s42s45s46;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.866">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55234"
                           xFract="0.96754317"
                           y3="0.38797"
                           yFract="0.04389181"
                           z3="8.2683"
                           zFract="0.99924749"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42124"
                           xFract="0.1607877"
                           y3="1.5770"
                           yFract="0.17840913"
                           z3="1.44541"
                           zFract="0.17468189"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12963"
                           xFract="0.0146653"
                           y3="0.20479"
                           yFract="0.0231683"
                           z3="2.81219"
                           zFract="0.33986113"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88882"
                           xFract="0.21368595"
                           y3="1.42698"
                           yFract="0.16143707"
                           z3="4.2852"
                           zFract="0.51787856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70889"
                           xFract="0.98525398"
                           y3="0.09236"
                           yFract="0.01044887"
                           z3="5.29603"
                           zFract="0.64004023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51245"
                           xFract="0.17110647"
                           y3="1.37094"
                           yFract="0.15509716"
                           z3="6.8140"
                           zFract="0.82349121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00191"
                           xFract="0.00021608"
                           y3="2.94234"
                           yFract="0.33287275"
                           z3="0.14224"
                           zFract="0.01719011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49811"
                           xFract="0.16948415"
                           y3="4.43133"
                           yFract="0.50132514"
                           z3="1.38644"
                           zFract="0.1675552"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2551"
                           xFract="0.02885997"
                           y3="2.89504"
                           yFract="0.32752161"
                           z3="3.12792"
                           zFract="0.378018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66695"
                           xFract="0.18858536"
                           y3="4.43353"
                           yFract="0.50157403"
                           z3="4.15434"
                           zFract="0.50206376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03044"
                           xFract="0.00344374"
                           y3="2.91823"
                           yFract="0.33014514"
                           z3="5.55933"
                           zFract="0.67186079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45129"
                           xFract="0.16418731"
                           y3="4.21627"
                           yFract="0.47699498"
                           z3="6.7848"
                           zFract="0.81996231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18544"
                           xFract="0.02097919"
                           y3="5.65012"
                           yFract="0.63920927"
                           z3="8.11072"
                           zFract="0.9802035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20801"
                           xFract="0.13666456"
                           y3="7.34566"
                           yFract="0.83102907"
                           z3="1.24448"
                           zFract="0.15039893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71007"
                           xFract="0.98538748"
                           y3="5.9824"
                           yFract="0.67680077"
                           z3="2.79813"
                           zFract="0.33816194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49663"
                           xFract="0.16931672"
                           y3="7.46799"
                           yFract="0.84486851"
                           z3="4.11453"
                           zFract="0.49725261"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13525"
                           xFract="0.0153011"
                           y3="5.90416"
                           yFract="0.66794932"
                           z3="5.42662"
                           zFract="0.65582241"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.14639"
                           xFract="0.12969337"
                           y3="7.67346"
                           yFract="0.86811373"
                           z3="6.86901"
                           zFract="0.83013933"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90932"
                           xFract="0.32913714"
                           y3="8.57815"
                           yFract="0.97046311"
                           z3="0.06938"
                           zFract="0.00838477"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47529"
                           xFract="0.50629843"
                           y3="1.17279"
                           yFract="0.13268006"
                           z3="1.45777"
                           zFract="0.17617564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98474"
                           xFract="0.33766955"
                           y3="8.70918"
                           yFract="0.98528679"
                           z3="2.83251"
                           zFract="0.34231686"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62242"
                           xFract="0.52294353"
                           y3="1.27269"
                           yFract="0.14398194"
                           z3="4.04948"
                           zFract="0.48939113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06831"
                           xFract="0.34712399"
                           y3="8.67006"
                           yFract="0.98086107"
                           z3="5.60254"
                           zFract="0.67708284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43815"
                           xFract="0.5020967"
                           y3="1.4094"
                           yFract="0.15944821"
                           z3="6.84399"
                           zFract="0.82711559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0410"
                           xFract="0.34403436"
                           y3="2.84682"
                           yFract="0.32206639"
                           z3="8.24227"
                           zFract="0.99610169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24087"
                           xFract="0.47977803"
                           y3="4.68482"
                           yFract="0.53000297"
                           z3="1.28867"
                           zFract="0.15573942"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.17934"
                           xFract="0.35968503"
                           y3="2.93734"
                           yFract="0.33230709"
                           z3="2.61088"
                           zFract="0.31553225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25104"
                           xFract="0.48092858"
                           y3="4.75999"
                           yFract="0.5385071"
                           z3="3.97255"
                           zFract="0.48009393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12366"
                           xFract="0.35338585"
                           y3="3.06763"
                           yFract="0.34704706"
                           z3="5.43796"
                           zFract="0.65719288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.35239"
                           xFract="0.4923945"
                           y3="4.57205"
                           yFract="0.51724508"
                           z3="7.03294"
                           zFract="0.84995073"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7165"
                           xFract="0.30732303"
                           y3="5.90554"
                           yFract="0.66810544"
                           z3="8.17645"
                           zFract="0.98814716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.66037"
                           xFract="0.52723689"
                           y3="7.2394"
                           yFract="0.81900767"
                           z3="1.28226"
                           zFract="0.15496476"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7057"
                           xFract="0.3061012"
                           y3="6.03615"
                           yFract="0.68288161"
                           z3="2.53272"
                           zFract="0.30608639"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.37933"
                           xFract="0.49544228"
                           y3="7.20022"
                           yFract="0.81457516"
                           z3="3.9779"
                           zFract="0.48074049"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64231"
                           xFract="0.29892977"
                           y3="6.18118"
                           yFract="0.69928914"
                           z3="5.70377"
                           zFract="0.68931677"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50714"
                           xFract="0.50990168"
                           y3="7.28012"
                           yFract="0.8236144"
                           z3="6.94498"
                           zFract="0.83932052"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99306"
                           xFract="0.67800675"
                           y3="8.7953"
                           yFract="0.99502972"
                           z3="8.07399"
                           zFract="0.97576457"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26282"
                           xFract="0.82165722"
                           y3="1.5103"
                           yFract="0.17086323"
                           z3="1.77905"
                           zFract="0.21500323"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95339"
                           xFract="0.67351881"
                           y3="8.60781"
                           yFract="0.9738186"
                           z3="2.80026"
                           zFract="0.33841936"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3458"
                           xFract="0.83104491"
                           y3="1.62042"
                           yFract="0.18332133"
                           z3="4.3265"
                           zFract="0.52286979"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.83203"
                           xFract="0.65978911"
                           y3="8.82132"
                           yFract="0.99797341"
                           z3="5.54858"
                           zFract="0.67056162"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.02666"
                           xFract="0.79493997"
                           y3="1.63603"
                           yFract="0.18508732"
                           z3="6.74681"
                           zFract="0.81537111"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62171"
                           xFract="0.63599519"
                           y3="3.01843"
                           yFract="0.34148097"
                           z3="0.10064"
                           zFract="0.01216263"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43635"
                           xFract="0.84128901"
                           y3="4.2926"
                           yFract="0.48563034"
                           z3="1.39653"
                           zFract="0.16877461"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.89843"
                           xFract="0.66730107"
                           y3="3.10206"
                           yFract="0.35094219"
                           z3="2.88503"
                           zFract="0.34866405"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54615"
                           xFract="0.8537109"
                           y3="4.51034"
                           yFract="0.5102637"
                           z3="4.31521"
                           zFract="0.52150536"/>
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                           id="a47"
                           x3="5.6117"
                           xFract="0.63486274"
                           y3="3.1154"
                           yFract="0.35245137"
                           z3="5.39704"
                           zFract="0.65224758"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34182"
                           xFract="0.83059464"
                           y3="4.15478"
                           yFract="0.47003849"
                           z3="6.82726"
                           zFract="0.82509372"/>
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                           id="a49"
                           x3="6.24539"
                           xFract="0.70655335"
                           y3="5.80048"
                           yFract="0.6562198"
                           z3="0.15944"
                           zFract="0.01926878"/>
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                           id="a50"
                           x3="7.45739"
                           xFract="0.84366931"
                           y3="7.5731"
                           yFract="0.85675981"
                           z3="1.44415"
                           zFract="0.17452962"/>
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                           id="a51"
                           x3="5.81124"
                           xFract="0.6574371"
                           y3="5.66698"
                           yFract="0.64111668"
                           z3="2.51804"
                           zFract="0.30431227"/>
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                           id="a52"
                           x3="7.18364"
                           xFract="0.81269943"
                           y3="7.16069"
                           yFract="0.81010305"
                           z3="4.14375"
                           zFract="0.50078393"/>
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                           id="a53"
                           x3="6.02029"
                           xFract="0.68108734"
                           y3="5.77566"
                           yFract="0.65341186"
                           z3="5.71919"
                           zFract="0.69118032"/>
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                           id="a54"
                           x3="7.51574"
                           xFract="0.85027056"
                           y3="7.31232"
                           yFract="0.82725725"
                           z3="6.66934"
                           zFract="0.80600864"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s4s8;s9;s6s9s10;s10s11;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s26s27;s4s10s12s24s28;s25s29;s12s13s30;s19s26;s8s10s14s16s26s28s32;s21s23s28s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;;s32s34;s5s38;s34s36s37;s1s24s40;s20s26;s15s43;s22s28s38s40s44;s15s45;s22s24s28s29s30s40s42s45s46;s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s46s51;s28s30s36s46s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.867">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54995"
                           xFract="0.96727278"
                           y3="0.38743"
                           yFract="0.04383072"
                           z3="0.00491"
                           zFract="0.00059339"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.42845"
                           xFract="0.16160338"
                           y3="1.5936"
                           yFract="0.18028713"
                           z3="1.44753"
                           zFract="0.1749381"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.12474"
                           xFract="0.01411208"
                           y3="0.19465"
                           yFract="0.02202114"
                           z3="2.80292"
                           zFract="0.33874083"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87917"
                           xFract="0.21259423"
                           y3="1.4331"
                           yFract="0.16212944"
                           z3="4.29209"
                           zFract="0.51871124"/>
                     <atom elementType="Cu"
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                           x3="8.71941"
                           xFract="0.98644413"
                           y3="0.09176"
                           yFract="0.01038099"
                           z3="5.28853"
                           zFract="0.63913384"/>
                     <atom elementType="Cu"
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                           x3="1.50899"
                           xFract="0.17071503"
                           y3="1.36856"
                           yFract="0.1548279"
                           z3="6.83367"
                           zFract="0.82586839"/>
                     <atom elementType="Cu"
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                           xFract="0.00175241"
                           y3="2.95083"
                           yFract="0.33383324"
                           z3="0.12243"
                           zFract="0.01479601"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50462"
                           xFract="0.17022064"
                           y3="4.43014"
                           yFract="0.50119052"
                           z3="1.38639"
                           zFract="0.16754916"/>
                     <atom elementType="Cu"
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                           x3="0.24397"
                           xFract="0.02760081"
                           y3="2.88544"
                           yFract="0.32643554"
                           z3="3.13447"
                           zFract="0.37880958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67136"
                           xFract="0.18908427"
                           y3="4.43266"
                           yFract="0.50147561"
                           z3="4.17116"
                           zFract="0.50409651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01375"
                           xFract="0.00155556"
                           y3="2.92296"
                           yFract="0.33068026"
                           z3="5.56156"
                           zFract="0.67213029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47407"
                           xFract="0.16676446"
                           y3="4.21946"
                           yFract="0.47735587"
                           z3="6.77235"
                           zFract="0.81845769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18131"
                           xFract="0.02051196"
                           y3="5.6447"
                           yFract="0.6385961"
                           z3="8.10223"
                           zFract="0.97917746"/>
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                           id="a14"
                           x3="1.20157"
                           xFract="0.13593599"
                           y3="7.35617"
                           yFract="0.83221809"
                           z3="1.24854"
                           zFract="0.1508896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71422"
                           xFract="0.98585697"
                           y3="5.96782"
                           yFract="0.6751513"
                           z3="2.79074"
                           zFract="0.33726884"/>
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                           id="a16"
                           x3="1.49181"
                           xFract="0.16877142"
                           y3="7.45948"
                           yFract="0.84390575"
                           z3="4.09657"
                           zFract="0.49508209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13405"
                           xFract="0.01516534"
                           y3="5.90541"
                           yFract="0.66809073"
                           z3="5.4159"
                           zFract="0.65452686"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.15617"
                           xFract="0.1307998"
                           y3="7.66879"
                           yFract="0.86758541"
                           z3="6.87997"
                           zFract="0.83146387"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90812"
                           xFract="0.32900138"
                           y3="8.5743"
                           yFract="0.97002755"
                           z3="0.07442"
                           zFract="0.00899387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48069"
                           xFract="0.50690934"
                           y3="1.18361"
                           yFract="0.13390414"
                           z3="1.44848"
                           zFract="0.17505291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98893"
                           xFract="0.33814357"
                           y3="8.70877"
                           yFract="0.98524041"
                           z3="2.83619"
                           zFract="0.3427616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64918"
                           xFract="0.52597095"
                           y3="1.28568"
                           yFract="0.14545153"
                           z3="4.05004"
                           zFract="0.48945881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07312"
                           xFract="0.34766815"
                           y3="8.67726"
                           yFract="0.98167562"
                           z3="5.6231"
                           zFract="0.67956757"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43452"
                           xFract="0.50168603"
                           y3="1.41277"
                           yFract="0.15982947"
                           z3="6.8384"
                           zFract="0.82644002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03675"
                           xFract="0.34355354"
                           y3="2.85407"
                           yFract="0.32288659"
                           z3="8.23212"
                           zFract="0.99487503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23359"
                           xFract="0.47895443"
                           y3="4.68369"
                           yFract="0.52987513"
                           z3="1.28949"
                           zFract="0.15583852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.18938"
                           xFract="0.36082088"
                           y3="2.93858"
                           yFract="0.33244738"
                           z3="2.61153"
                           zFract="0.3156108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23851"
                           xFract="0.47951103"
                           y3="4.76588"
                           yFract="0.53917345"
                           z3="3.97396"
                           zFract="0.48026433"/>
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                           xFract="0.35396961"
                           y3="3.05473"
                           yFract="0.34558766"
                           z3="5.43744"
                           zFract="0.65713003"/>
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                           xFract="0.49209697"
                           y3="4.56847"
                           yFract="0.51684006"
                           z3="7.0359"
                           zFract="0.85030846"/>
                     <atom elementType="Cu"
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                           y3="5.91229"
                           yFract="0.66886908"
                           z3="8.1741"
                           zFract="0.98786315"/>
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                           y3="7.24176"
                           yFract="0.81927466"
                           z3="1.29402"
                           zFract="0.15638598"/>
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                           y3="6.00342"
                           yFract="0.6791788"
                           z3="2.5406"
                           zFract="0.30703871"/>
                     <atom elementType="Cu"
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                           xFract="0.49448066"
                           y3="7.19261"
                           yFract="0.81371422"
                           z3="3.97713"
                           zFract="0.48064743"/>
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                           xFract="0.2983494"
                           y3="6.19766"
                           yFract="0.70115356"
                           z3="5.71559"
                           zFract="0.69074525"/>
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                           xFract="0.51048091"
                           y3="7.27724"
                           yFract="0.82328858"
                           z3="6.94606"
                           zFract="0.83945104"/>
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                           y3="8.80051"
                           yFract="0.99561913"
                           z3="8.06646"
                           zFract="0.97485455"/>
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                           yFract="0.17212578"
                           z3="1.78411"
                           zFract="0.21561475"/>
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                           y3="8.61232"
                           yFract="0.97432883"
                           z3="2.79907"
                           zFract="0.33827554"/>
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                           xFract="0.82978236"
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                           yFract="0.18341636"
                           z3="4.33514"
                           zFract="0.52391396"/>
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                           xFract="0.66096681"
                           y3="8.81888"
                           yFract="0.99769737"
                           z3="5.55624"
                           zFract="0.67148735"/>
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                           yFract="0.18322516"
                           z3="6.74571"
                           zFract="0.81523817"/>
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                           y3="3.01232"
                           yFract="0.34078973"
                           z3="0.09336"
                           zFract="0.01128282"/>
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                           yFract="0.48535883"
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                           yFract="0.3518778"
                           z3="2.87934"
                           zFract="0.3479764"/>
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                           xFract="0.8521757"
                           y3="4.49524"
                           yFract="0.50855541"
                           z3="4.31027"
                           zFract="0.52090835"/>
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                           yFract="0.35296386"
                           z3="5.38159"
                           zFract="0.6503804"/>
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                           z3="6.83411"
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                           xFract="0.70731925"
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                           yFract="0.65732057"
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                           xFract="0.84287851"
                           y3="7.5768"
                           yFract="0.8571784"
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                           xFract="0.65566884"
                           y3="5.66442"
                           yFract="0.64082706"
                           z3="2.51868"
                           zFract="0.30438962"/>
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                           xFract="0.8119109"
                           y3="7.16406"
                           yFract="0.8104843"
                           z3="4.14126"
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                           zFract="0.80754468"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <atomArray count="54" elementType="Cu"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           id="a1"
                           x3="8.54805"
                           xFract="0.96705783"
                           y3="0.38649"
                           yFract="0.04372438"
                           z3="0.01578"
                           zFract="0.00190706"/>
                     <atom elementType="Cu"
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                           x3="1.43699"
                           xFract="0.16256953"
                           y3="1.60957"
                           yFract="0.18209384"
                           z3="1.44918"
                           zFract="0.17513751"/>
                     <atom elementType="Cu"
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                           x3="0.11953"
                           xFract="0.01352267"
                           y3="0.18391"
                           yFract="0.0208061"
                           z3="2.7943"
                           zFract="0.33769907"/>
                     <atom elementType="Cu"
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                           x3="1.86854"
                           xFract="0.21139163"
                           y3="1.43927"
                           yFract="0.16282747"
                           z3="4.29839"
                           zFract="0.51947261"/>
                     <atom elementType="Cu"
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                           x3="8.73035"
                           xFract="0.98768179"
                           y3="0.0910"
                           yFract="0.01029501"
                           z3="5.28172"
                           zFract="0.63831083"/>
                     <atom elementType="Cu"
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                           x3="1.50579"
                           xFract="0.17035301"
                           y3="1.36663"
                           yFract="0.15460956"
                           z3="6.85367"
                           zFract="0.82828544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02891"
                           xFract="0.00327065"
                           y3="2.95847"
                           yFract="0.33469757"
                           z3="0.10155"
                           zFract="0.01227261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51057"
                           xFract="0.17089378"
                           y3="4.42742"
                           yFract="0.5008828"
                           z3="1.38668"
                           zFract="0.16758421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23211"
                           xFract="0.02625906"
                           y3="2.8759"
                           yFract="0.32535627"
                           z3="3.13954"
                           zFract="0.37942231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67559"
                           xFract="0.18956282"
                           y3="4.43238"
                           yFract="0.50144393"
                           z3="4.18762"
                           zFract="0.50608575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83734"
                           xFract="0.99978578"
                           y3="2.92652"
                           yFract="0.33108301"
                           z3="5.56374"
                           zFract="0.67239375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49784"
                           xFract="0.16945361"
                           y3="4.22274"
                           yFract="0.47772694"
                           z3="6.76042"
                           zFract="0.81701592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1755"
                           xFract="0.01985466"
                           y3="5.64017"
                           yFract="0.63808361"
                           z3="8.09382"
                           zFract="0.97816109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19471"
                           xFract="0.13515991"
                           y3="7.36751"
                           yFract="0.833501"
                           z3="1.25271"
                           zFract="0.15139355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.71935"
                           xFract="0.98643734"
                           y3="5.9526"
                           yFract="0.67342943"
                           z3="2.78293"
                           zFract="0.33632498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4861"
                           xFract="0.16812544"
                           y3="7.45097"
                           yFract="0.842943"
                           z3="4.07865"
                           zFract="0.49291641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13313"
                           xFract="0.01506126"
                           y3="5.9067"
                           yFract="0.66823667"
                           z3="5.40596"
                           zFract="0.65332559"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.16594"
                           xFract="0.1319051"
                           y3="7.66395"
                           yFract="0.86703785"
                           z3="6.89169"
                           zFract="0.83288027"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9073"
                           xFract="0.32890861"
                           y3="8.57154"
                           yFract="0.9697153"
                           z3="0.07934"
                           zFract="0.00958846"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48631"
                           xFract="0.50754514"
                           y3="1.19495"
                           yFract="0.13518706"
                           z3="1.43851"
                           zFract="0.17384801"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99291"
                           xFract="0.33859384"
                           y3="8.70876"
                           yFract="0.98523927"
                           z3="2.83818"
                           zFract="0.3430021"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67434"
                           xFract="0.52881735"
                           y3="1.29967"
                           yFract="0.14703424"
                           z3="4.05059"
                           zFract="0.48952528"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07807"
                           xFract="0.34822816"
                           y3="8.68443"
                           yFract="0.98248677"
                           z3="5.64315"
                           zFract="0.68199067"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43036"
                           xFract="0.50121541"
                           y3="1.4165"
                           yFract="0.16025145"
                           z3="6.83333"
                           zFract="0.8258273"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03208"
                           xFract="0.34302522"
                           y3="2.86119"
                           yFract="0.32369209"
                           z3="8.22243"
                           zFract="0.99370397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22587"
                           xFract="0.47808105"
                           y3="4.68107"
                           yFract="0.52957872"
                           z3="1.28939"
                           zFract="0.15582644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.19904"
                           xFract="0.36191373"
                           y3="2.93949"
                           yFract="0.33255033"
                           z3="2.61284"
                           zFract="0.31576912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22571"
                           xFract="0.47806295"
                           y3="4.77088"
                           yFract="0.53973911"
                           z3="3.9767"
                           zFract="0.48059547"/>
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                           y3="3.04143"
                           yFract="0.344083"
                           z3="5.43747"
                           zFract="0.65713366"/>
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                           y3="4.56524"
                           yFract="0.51647465"
                           z3="7.03805"
                           zFract="0.85056829"/>
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                           yFract="0.66976282"
                           z3="8.17175"
                           zFract="0.98757915"/>
                     <atom elementType="Cu"
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                           xFract="0.52744845"
                           y3="7.24507"
                           yFract="0.81964912"
                           z3="1.30511"
                           zFract="0.15772624"/>
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                           xFract="0.30348785"
                           y3="5.97202"
                           yFract="0.67562646"
                           z3="2.54922"
                           zFract="0.30808046"/>
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                           y3="7.18486"
                           yFract="0.81283745"
                           z3="3.97768"
                           zFract="0.4807139"/>
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                           y3="6.21277"
                           yFract="0.70286298"
                           z3="5.72705"
                           zFract="0.69213022"/>
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                           y3="7.27351"
                           yFract="0.8228666"
                           z3="6.94747"
                           zFract="0.83962144"/>
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                           xFract="0.67731665"
                           y3="8.80558"
                           yFract="0.99619271"
                           z3="8.06036"
                           zFract="0.97411735"/>
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                           y3="1.5331"
                           yFract="0.17344264"
                           z3="1.78775"
                           zFract="0.21605465"/>
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                           y3="8.61774"
                           yFract="0.974942"
                           z3="2.79836"
                           zFract="0.33818974"/>
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                           yFract="0.18351931"
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                           zFract="0.52474059"/>
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                           zFract="0.81520312"/>
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                           y3="3.00573"
                           yFract="0.34004419"
                           z3="0.0866"
                           zFract="0.01046586"/>
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                           y3="4.28722"
                           yFract="0.48502169"
                           z3="1.37264"
                           zFract="0.16588743"/>
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                           xFract="0.67093827"
                           y3="3.1190"
                           yFract="0.35285865"
                           z3="2.87357"
                           zFract="0.34727908"/>
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                           xFract="0.85049908"
                           y3="4.47934"
                           yFract="0.50675661"
                           z3="4.30404"
                           zFract="0.52015543"/>
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                           yFract="0.35353292"
                           z3="5.36631"
                           zFract="0.64853377"/>
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                           yFract="0.46976358"
                           z3="6.8421"
                           zFract="0.82688718"/>
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                           y3="5.82054"
                           yFract="0.65848922"
                           z3="0.14624"
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                           x3="7.44402"
                           xFract="0.84215673"
                           y3="7.57948"
                           yFract="0.85748159"
                           z3="1.43094"
                           zFract="0.17293315"/>
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                           xFract="0.6542513"
                           y3="5.66287"
                           yFract="0.6406517"
                           z3="2.52154"
                           zFract="0.30473526"/>
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                           xFract="0.81117441"
                           y3="7.16767"
                           yFract="0.81089271"
                           z3="4.13902"
                           zFract="0.5002123"/>
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                           y3="5.7484"
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                           z3="5.72226"
                           zFract="0.69155134"/>
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                           xFract="0.84947185"
                           y3="7.32738"
                           yFract="0.82896102"
                           z3="6.69616"
                           zFract="0.80924991"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.869">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.54667"
                           xFract="0.96690171"
                           y3="0.38518"
                           yFract="0.04357618"
                           z3="0.02635"
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                           y3="1.62481"
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                           z3="1.45041"
                           zFract="0.17528616"/>
                     <atom elementType="Cu"
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                           y3="0.17274"
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                           z3="2.78632"
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                     <atom elementType="Cu"
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                           y3="1.44537"
                           yFract="0.16351757"
                           z3="4.30409"
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                     <atom elementType="Cu"
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                           xFract="0.98896019"
                           y3="0.09006"
                           yFract="0.01018867"
                           z3="5.27564"
                           zFract="0.63757605"/>
                     <atom elementType="Cu"
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                           xFract="0.17001587"
                           y3="1.36517"
                           yFract="0.15444439"
                           z3="6.87386"
                           zFract="0.83072546"/>
                     <atom elementType="Cu"
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                           x3="0.04215"
                           xFract="0.00476851"
                           y3="2.96521"
                           yFract="0.33546008"
                           z3="0.07969"
                           zFract="0.00963076"/>
                     <atom elementType="Cu"
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                           x3="1.51581"
                           xFract="0.17148659"
                           y3="4.42307"
                           yFract="0.50039067"
                           z3="1.38711"
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                           xFract="0.02484944"
                           y3="2.86654"
                           yFract="0.32429735"
                           z3="3.14317"
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                           x3="1.67954"
                           xFract="0.19000969"
                           y3="4.43251"
                           yFract="0.50145864"
                           z3="4.20362"
                           zFract="0.50801939"/>
                     <atom elementType="Cu"
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                           x3="8.8229"
                           xFract="0.99815216"
                           y3="2.92896"
                           yFract="0.33135905"
                           z3="5.56599"
                           zFract="0.67266567"/>
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                           y3="4.22616"
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                           z3="6.74901"
                           zFract="0.81563699"/>
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                           yFract="0.63766954"
                           z3="8.08551"
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                           y3="7.37947"
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                           y3="5.93683"
                           yFract="0.67164534"
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                           z3="6.9041"
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                           yFract="0.96952864"
                           z3="0.08417"
                           zFract="0.01017218"/>
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                           y3="1.20673"
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                           xFract="0.339026"
                           y3="8.70928"
                           yFract="0.9852981"
                           z3="2.83856"
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                           xFract="0.53146463"
                           y3="1.3145"
                           yFract="0.14871199"
                           z3="4.05112"
                           zFract="0.48958933"/>
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                           xFract="0.34879042"
                           y3="8.69156"
                           yFract="0.9832934"
                           z3="5.66248"
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                           zFract="0.15569833"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s4s8;s9;;s10;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s24s28;s25s29;s12s13s18s30;s19s21s26;s8s10s14s16s26s28s32;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s28s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.870">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54585"
                           xFract="0.96680894"
                           y3="0.38356"
                           yFract="0.0433929"
                           z3="0.03661"
                           zFract="0.00442442"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.4575"
                           xFract="0.16488986"
                           y3="1.63923"
                           yFract="0.18544934"
                           z3="1.45128"
                           zFract="0.1753913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10834"
                           xFract="0.01225672"
                           y3="0.1613"
                           yFract="0.01824819"
                           z3="2.77898"
                           zFract="0.33584761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8447"
                           xFract="0.20869457"
                           y3="1.45126"
                           yFract="0.16418392"
                           z3="4.30916"
                           zFract="0.5207742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75326"
                           xFract="0.99027365"
                           y3="0.08892"
                           yFract="0.0100597"
                           z3="5.27031"
                           zFract="0.6369319"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50004"
                           xFract="0.1697025"
                           y3="1.36417"
                           yFract="0.15433126"
                           z3="6.89409"
                           zFract="0.83317032"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05519"
                           xFract="0.00624375"
                           y3="2.97104"
                           yFract="0.33611964"
                           z3="0.05692"
                           zFract="0.00687894"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52021"
                           xFract="0.17198437"
                           y3="4.41702"
                           yFract="0.49970622"
                           z3="1.38748"
                           zFract="0.16768089"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20671"
                           xFract="0.02338551"
                           y3="2.85748"
                           yFract="0.32327237"
                           z3="3.1454"
                           zFract="0.3801305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68309"
                           xFract="0.19041131"
                           y3="4.43289"
                           yFract="0.50150163"
                           z3="4.21912"
                           zFract="0.50989261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80982"
                           xFract="0.99667239"
                           y3="2.93034"
                           yFract="0.33151517"
                           z3="5.56844"
                           zFract="0.67296176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54744"
                           xFract="0.17506495"
                           y3="4.22974"
                           yFract="0.47851887"
                           z3="6.73816"
                           zFract="0.81432573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1596"
                           xFract="0.01805586"
                           y3="5.63366"
                           yFract="0.63734712"
                           z3="8.07735"
                           zFract="0.97617064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.18012"
                           xFract="0.13350931"
                           y3="7.39181"
                           yFract="0.83625011"
                           z3="1.26128"
                           zFract="0.15242926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.73195"
                           xFract="0.9878628"
                           y3="5.92057"
                           yFract="0.66980582"
                           z3="2.76635"
                           zFract="0.33432124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.47256"
                           xFract="0.16659363"
                           y3="7.43407"
                           yFract="0.84103107"
                           z3="4.04342"
                           zFract="0.48865877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1315"
                           xFract="0.01487686"
                           y3="5.90939"
                           yFract="0.668541"
                           z3="5.38856"
                           zFract="0.65122275"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1846"
                           xFract="0.13401615"
                           y3="7.65408"
                           yFract="0.86592124"
                           z3="6.91715"
                           zFract="0.83595718"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90703"
                           xFract="0.32887806"
                           y3="8.56938"
                           yFract="0.96947094"
                           z3="0.08894"
                           zFract="0.01074865"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49795"
                           xFract="0.508862"
                           y3="1.21887"
                           yFract="0.13789318"
                           z3="1.41684"
                           zFract="0.17122913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00042"
                           xFract="0.33944346"
                           y3="8.71044"
                           yFract="0.98542934"
                           z3="2.83739"
                           zFract="0.34290662"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71923"
                           xFract="0.53389584"
                           y3="1.33003"
                           yFract="0.15046893"
                           z3="4.05162"
                           zFract="0.48964976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0879"
                           xFract="0.34934025"
                           y3="8.6986"
                           yFract="0.98408985"
                           z3="5.68087"
                           zFract="0.68654924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42097"
                           xFract="0.5001531"
                           y3="1.42506"
                           yFract="0.16121986"
                           z3="6.82489"
                           zFract="0.8248073"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02168"
                           xFract="0.34184865"
                           y3="2.8748"
                           yFract="0.32523182"
                           z3="8.20473"
                           zFract="0.99156487"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20972"
                           xFract="0.47625396"
                           y3="4.67139"
                           yFract="0.52848361"
                           z3="1.28627"
                           zFract="0.15544937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.21712"
                           xFract="0.36395916"
                           y3="2.94024"
                           yFract="0.33263518"
                           z3="2.61762"
                           zFract="0.3163468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19966"
                           xFract="0.47511586"
                           y3="4.77775"
                           yFract="0.54051632"
                           z3="3.9864"
                           zFract="0.48176774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1480"
                           xFract="0.35613948"
                           y3="3.01376"
                           yFract="0.34095264"
                           z3="5.43897"
                           zFract="0.65731494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34232"
                           xFract="0.49125527"
                           y3="4.5598"
                           yFract="0.51585921"
                           z3="7.03974"
                           zFract="0.85077253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78023"
                           xFract="0.31453293"
                           y3="5.93941"
                           yFract="0.67193722"
                           z3="8.16763"
                           zFract="0.98708123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65801"
                           xFract="0.5269699"
                           y3="7.25445"
                           yFract="0.8207103"
                           z3="1.32492"
                           zFract="0.16012034"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66215"
                           xFract="0.3011743"
                           y3="5.91456"
                           yFract="0.66912589"
                           z3="2.56848"
                           zFract="0.31040809"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34898"
                           xFract="0.49200872"
                           y3="7.16936"
                           yFract="0.8110839"
                           z3="3.98278"
                           zFract="0.48133025"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63002"
                           xFract="0.29753937"
                           y3="6.23884"
                           yFract="0.70581233"
                           z3="5.74825"
                           zFract="0.6946923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5288"
                           xFract="0.51235212"
                           y3="7.26357"
                           yFract="0.82174207"
                           z3="6.95128"
                           zFract="0.84008189"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98135"
                           xFract="0.67668198"
                           y3="8.81503"
                           yFract="0.99726181"
                           z3="8.05293"
                           zFract="0.97321941"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29305"
                           xFract="0.8250772"
                           y3="1.55749"
                           yFract="0.17620193"
                           z3="1.79066"
                           zFract="0.21640634"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92048"
                           xFract="0.66979563"
                           y3="8.6311"
                           yFract="0.97645344"
                           z3="2.79818"
                           zFract="0.33816798"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.29288"
                           xFract="0.82505796"
                           y3="1.62377"
                           yFract="0.18370032"
                           z3="4.35014"
                           zFract="0.52572675"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87523"
                           xFract="0.66467641"
                           y3="8.80153"
                           yFract="0.99573453"
                           z3="5.57371"
                           zFract="0.67359865"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.02975"
                           xFract="0.79528955"
                           y3="1.57693"
                           yFract="0.17840122"
                           z3="6.74722"
                           zFract="0.81542066"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62197"
                           xFract="0.63602461"
                           y3="2.99137"
                           yFract="0.33841962"
                           z3="0.07473"
                           zFract="0.00903133"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4541"
                           xFract="0.8432971"
                           y3="4.27973"
                           yFract="0.48417433"
                           z3="1.3526"
                           zFract="0.16346554"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.95748"
                           xFract="0.67398152"
                           y3="3.13749"
                           yFract="0.35495046"
                           z3="2.86169"
                           zFract="0.34584335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48505"
                           xFract="0.84679854"
                           y3="4.44613"
                           yFract="0.5029995"
                           z3="4.28803"
                           zFract="0.51822058"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59792"
                           xFract="0.63330378"
                           y3="3.13662"
                           yFract="0.35485204"
                           z3="5.33706"
                           zFract="0.64499883"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.31042"
                           xFract="0.8270423"
                           y3="4.15182"
                           yFract="0.46970362"
                           z3="6.86127"
                           zFract="0.82920393"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26928"
                           xFract="0.70925607"
                           y3="5.84269"
                           yFract="0.6609951"
                           z3="0.12557"
                           zFract="0.01517549"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43298"
                           xFract="0.84090776"
                           y3="7.58161"
                           yFract="0.85772256"
                           z3="1.41488"
                           zFract="0.17099226"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76776"
                           xFract="0.65251812"
                           y3="5.66253"
                           yFract="0.64061324"
                           z3="2.53345"
                           zFract="0.30617461"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15883"
                           xFract="0.80989262"
                           y3="7.17515"
                           yFract="0.81173894"
                           z3="4.13518"
                           zFract="0.49974822"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01684"
                           xFract="0.68069703"
                           y3="5.72249"
                           yFract="0.64739663"
                           z3="5.72216"
                           zFract="0.69153925"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50163"
                           xFract="0.84867427"
                           y3="7.34383"
                           yFract="0.83082204"
                           z3="6.72783"
                           zFract="0.81307732"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s4;s9;;s10;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s13s18s30;s19s21s26;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s28s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.871">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54561"
                           xFract="0.96678179"
                           y3="0.38169"
                           yFract="0.04318135"
                           z3="0.04654"
                           zFract="0.00562449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.46921"
                           xFract="0.16621464"
                           y3="1.65277"
                           yFract="0.18698114"
                           z3="1.45183"
                           zFract="0.17545777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.10241"
                           xFract="0.01158585"
                           y3="0.14977"
                           yFract="0.01694378"
                           z3="2.77229"
                           zFract="0.3350391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83166"
                           xFract="0.20721933"
                           y3="1.45685"
                           yFract="0.16481633"
                           z3="4.3136"
                           zFract="0.52131079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7651"
                           xFract="0.99161313"
                           y3="0.08757"
                           yFract="0.00990697"
                           z3="5.26577"
                           zFract="0.63638323"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49746"
                           xFract="0.16941062"
                           y3="1.36362"
                           yFract="0.15426903"
                           z3="6.91425"
                           zFract="0.83560671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06802"
                           xFract="0.00769524"
                           y3="2.97594"
                           yFract="0.33667399"
                           z3="0.03335"
                           zFract="0.00403044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52365"
                           xFract="0.17237354"
                           y3="4.40923"
                           yFract="0.49882493"
                           z3="1.38759"
                           zFract="0.16769418"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19341"
                           xFract="0.02188086"
                           y3="2.84882"
                           yFract="0.32229265"
                           z3="3.14628"
                           zFract="0.38023685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68616"
                           xFract="0.19075862"
                           y3="4.43336"
                           yFract="0.5015548"
                           z3="4.23406"
                           zFract="0.51169815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7982"
                           xFract="0.9953578"
                           y3="2.93072"
                           yFract="0.33155816"
                           z3="5.57117"
                           zFract="0.67329168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57281"
                           xFract="0.17793511"
                           y3="4.23352"
                           yFract="0.47894651"
                           z3="6.72791"
                           zFract="0.81308699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14991"
                           xFract="0.01695962"
                           y3="5.6316"
                           yFract="0.63711407"
                           z3="8.06935"
                           zFract="0.97520382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17262"
                           xFract="0.13266082"
                           y3="7.40435"
                           yFract="0.83766879"
                           z3="1.26562"
                           zFract="0.15295376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.73913"
                           xFract="0.98867509"
                           y3="5.90391"
                           yFract="0.66792104"
                           z3="2.75773"
                           zFract="0.33327949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.46498"
                           xFract="0.16573609"
                           y3="7.42572"
                           yFract="0.84008642"
                           z3="4.0263"
                           zFract="0.48658977"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13049"
                           xFract="0.01476259"
                           y3="5.91075"
                           yFract="0.66869486"
                           z3="5.38117"
                           zFract="0.65032965"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1931"
                           xFract="0.13497777"
                           y3="7.64921"
                           yFract="0.86537028"
                           z3="6.93078"
                           zFract="0.83760441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90771"
                           xFract="0.32895499"
                           y3="8.57003"
                           yFract="0.96954447"
                           z3="0.09367"
                           zFract="0.01132028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50384"
                           xFract="0.50952834"
                           y3="1.23131"
                           yFract="0.13930054"
                           z3="1.40532"
                           zFract="0.1698369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00402"
                           xFract="0.33985073"
                           y3="8.71232"
                           yFract="0.98564202"
                           z3="2.83477"
                           zFract="0.34258999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.73867"
                           xFract="0.53609513"
                           y3="1.34609"
                           yFract="0.15228583"
                           z3="4.05207"
                           zFract="0.48970414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09253"
                           xFract="0.34986405"
                           y3="8.70552"
                           yFract="0.98487273"
                           z3="5.69813"
                           zFract="0.68863516"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41604"
                           xFract="0.49959536"
                           y3="1.42987"
                           yFract="0.16176403"
                           z3="6.8216"
                           zFract="0.82440969"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01605"
                           xFract="0.34121171"
                           y3="2.88122"
                           yFract="0.32595813"
                           z3="8.19685"
                           zFract="0.99061255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20169"
                           xFract="0.47534551"
                           y3="4.66445"
                           yFract="0.52769847"
                           z3="1.28325"
                           zFract="0.1550844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22549"
                           xFract="0.36490607"
                           y3="2.94002"
                           yFract="0.33261029"
                           z3="2.62115"
                           zFract="0.31677341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18665"
                           xFract="0.47364401"
                           y3="4.77949"
                           yFract="0.54071317"
                           z3="3.99344"
                           zFract="0.48261854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15557"
                           xFract="0.35699589"
                           y3="2.99943"
                           yFract="0.33933146"
                           z3="5.44033"
                           zFract="0.6574793"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.34016"
                           xFract="0.4910109"
                           y3="4.55757"
                           yFract="0.51560692"
                           z3="7.03922"
                           zFract="0.85070969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79436"
                           xFract="0.31613148"
                           y3="5.95066"
                           yFract="0.67320996"
                           z3="8.16613"
                           zFract="0.98689995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.65363"
                           xFract="0.52647438"
                           y3="7.26036"
                           yFract="0.82137891"
                           z3="1.33353"
                           zFract="0.16116088"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65297"
                           xFract="0.30013575"
                           y3="5.88913"
                           yFract="0.66624895"
                           z3="2.5790"
                           zFract="0.31167946"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34291"
                           xFract="0.49132201"
                           y3="7.16181"
                           yFract="0.81022976"
                           z3="3.9873"
                           zFract="0.48187651"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63037"
                           xFract="0.29757897"
                           y3="6.24982"
                           yFract="0.70705452"
                           z3="5.75764"
                           zFract="0.69582711"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53482"
                           xFract="0.51303317"
                           y3="7.25743"
                           yFract="0.82104744"
                           z3="6.95367"
                           zFract="0.84037073"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97854"
                           xFract="0.67636408"
                           y3="8.81934"
                           yFract="0.99774941"
                           z3="8.05182"
                           zFract="0.97308527"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.30035"
                           xFract="0.82590306"
                           y3="1.57004"
                           yFract="0.17762174"
                           z3="1.7899"
                           zFract="0.21631449"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91202"
                           xFract="0.66883854"
                           y3="8.63891"
                           yFract="0.97733701"
                           z3="2.7986"
                           zFract="0.33821874"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27673"
                           xFract="0.82323088"
                           y3="1.62423"
                           yFract="0.18375236"
                           z3="4.35151"
                           zFract="0.52589232"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88605"
                           xFract="0.6659005"
                           y3="8.79243"
                           yFract="0.99470503"
                           z3="5.57737"
                           zFract="0.67404097"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03376"
                           xFract="0.79574321"
                           y3="1.56563"
                           yFract="0.17712282"
                           z3="6.74927"
                           zFract="0.81566841"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62411"
                           xFract="0.63626671"
                           y3="2.98373"
                           yFract="0.33755529"
                           z3="0.06964"
                           zFract="0.00841619"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46033"
                           xFract="0.84400191"
                           y3="4.27537"
                           yFract="0.48368108"
                           z3="1.34387"
                           zFract="0.1624105"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96862"
                           xFract="0.67524181"
                           y3="3.14729"
                           yFract="0.35605915"
                           z3="2.8555"
                           zFract="0.34509527"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.46759"
                           xFract="0.84482325"
                           y3="4.42933"
                           yFract="0.50109888"
                           z3="4.27843"
                           zFract="0.51706039"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5951"
                           xFract="0.63298475"
                           y3="3.14334"
                           yFract="0.35561228"
                           z3="5.32348"
                           zFract="0.64335765"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30282"
                           xFract="0.8261825"
                           y3="4.15212"
                           yFract="0.46973756"
                           z3="6.87228"
                           zFract="0.83053451"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.27364"
                           xFract="0.70974932"
                           y3="5.85433"
                           yFract="0.66231195"
                           z3="0.11296"
                           zFract="0.01365154"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42821"
                           xFract="0.84036812"
                           y3="7.58101"
                           yFract="0.85765468"
                           z3="1.40609"
                           zFract="0.16992996"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76495"
                           xFract="0.65220022"
                           y3="5.66358"
                           yFract="0.64073203"
                           z3="2.54215"
                           zFract="0.30722603"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15416"
                           xFract="0.8093643"
                           y3="7.17884"
                           yFract="0.81215639"
                           z3="4.13355"
                           zFract="0.49955123"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01294"
                           xFract="0.68025582"
                           y3="5.71045"
                           yFract="0.64603452"
                           z3="5.72088"
                           zFract="0.69138456"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49837"
                           xFract="0.84830546"
                           y3="7.35228"
                           yFract="0.831778"
                           z3="6.74499"
                           zFract="0.81515116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s4;s9;;s10;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s16s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s13s18s30;s19s21s26;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s28s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.872">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54599"
                           xFract="0.96682478"
                           y3="0.37961"
                           yFract="0.04294603"
                           z3="0.05614"
                           zFract="0.00678468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.48168"
                           xFract="0.16762539"
                           y3="1.66534"
                           yFract="0.18840321"
                           z3="1.45213"
                           zFract="0.17549403"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.09625"
                           xFract="0.01088895"
                           y3="0.13833"
                           yFract="0.01564955"
                           z3="2.76626"
                           zFract="0.33431036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81799"
                           xFract="0.20567281"
                           y3="1.46206"
                           yFract="0.16540574"
                           z3="4.31739"
                           zFract="0.52176882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77707"
                           xFract="0.99296732"
                           y3="0.08603"
                           yFract="0.00973274"
                           z3="5.26201"
                           zFract="0.63592882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49505"
                           xFract="0.16913797"
                           y3="1.36346"
                           yFract="0.15425093"
                           z3="6.93419"
                           zFract="0.83801651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08062"
                           xFract="0.0091207"
                           y3="2.97993"
                           yFract="0.33712539"
                           z3="0.0091"
                           zFract="0.00109976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52603"
                           xFract="0.1726428"
                           y3="4.39966"
                           yFract="0.49774225"
                           z3="1.38726"
                           zFract="0.1676543"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17986"
                           xFract="0.02034792"
                           y3="2.84064"
                           yFract="0.32136723"
                           z3="3.14588"
                           zFract="0.38018851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68866"
                           xFract="0.19104145"
                           y3="4.43374"
                           yFract="0.50159779"
                           z3="4.2484"
                           zFract="0.51343118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78814"
                           xFract="0.99421969"
                           y3="2.93018"
                           yFract="0.33149707"
                           z3="5.57424"
                           zFract="0.6736627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.59828"
                           xFract="0.18081658"
                           y3="4.23753"
                           yFract="0.47940017"
                           z3="6.71829"
                           zFract="0.81192439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13933"
                           xFract="0.01576268"
                           y3="5.63026"
                           yFract="0.63696247"
                           z3="8.06156"
                           zFract="0.97426237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16513"
                           xFract="0.13181347"
                           y3="7.41688"
                           yFract="0.83908633"
                           z3="1.26994"
                           zFract="0.15347585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.7467"
                           xFract="0.9895315"
                           y3="5.88689"
                           yFract="0.66599553"
                           z3="2.74897"
                           zFract="0.33222082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.45704"
                           xFract="0.16483782"
                           y3="7.41748"
                           yFract="0.83915421"
                           z3="4.00961"
                           zFract="0.48457273"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12916"
                           xFract="0.01461213"
                           y3="5.91211"
                           yFract="0.66884872"
                           z3="5.37467"
                           zFract="0.6495441"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20082"
                           xFract="0.13585115"
                           y3="7.64448"
                           yFract="0.86483517"
                           z3="6.94494"
                           zFract="0.83931568"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.90899"
                           xFract="0.3290998"
                           y3="8.57184"
                           yFract="0.96974924"
                           z3="0.0984"
                           zFract="0.01189192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50968"
                           xFract="0.51018903"
                           y3="1.24396"
                           yFract="0.14073166"
                           z3="1.39346"
                           zFract="0.16840359"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00755"
                           xFract="0.34025009"
                           y3="8.71498"
                           yFract="0.98594296"
                           z3="2.8308"
                           zFract="0.3421102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75593"
                           xFract="0.53804778"
                           y3="1.3625"
                           yFract="0.15414232"
                           z3="4.05248"
                           zFract="0.48975369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09681"
                           xFract="0.35034825"
                           y3="8.71227"
                           yFract="0.98563637"
                           z3="5.71413"
                           zFract="0.6905688"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41117"
                           xFract="0.4990444"
                           y3="1.43501"
                           yFract="0.16234552"
                           z3="6.81898"
                           zFract="0.82409306"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01023"
                           xFract="0.34055328"
                           y3="2.88731"
                           yFract="0.3266471"
                           z3="8.18969"
                           zFract="0.98974725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19396"
                           xFract="0.474471"
                           y3="4.65626"
                           yFract="0.52677192"
                           z3="1.27933"
                           zFract="0.15461066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23339"
                           xFract="0.36579982"
                           y3="2.93938"
                           yFract="0.33253788"
                           z3="2.6255"
                           zFract="0.31729912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17383"
                           xFract="0.47219366"
                           y3="4.78002"
                           yFract="0.54077313"
                           z3="4.00193"
                           zFract="0.48364458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16364"
                           xFract="0.35790886"
                           y3="2.98483"
                           yFract="0.33767973"
                           z3="5.4420"
                           zFract="0.65768112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33821"
                           xFract="0.49079029"
                           y3="4.55563"
                           yFract="0.51538745"
                           z3="7.03778"
                           zFract="0.85053566"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80747"
                           xFract="0.31761464"
                           y3="5.96294"
                           yFract="0.67459922"
                           z3="8.16518"
                           zFract="0.98678514"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6478"
                           xFract="0.52581482"
                           y3="7.26695"
                           yFract="0.82212445"
                           z3="1.34124"
                           zFract="0.16209266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64451"
                           xFract="0.29917866"
                           y3="5.86623"
                           yFract="0.66365822"
                           z3="2.58998"
                           zFract="0.31300642"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33744"
                           xFract="0.49070318"
                           y3="7.15454"
                           yFract="0.80940729"
                           z3="3.99309"
                           zFract="0.48257624"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63205"
                           xFract="0.29776903"
                           y3="6.25946"
                           yFract="0.70814511"
                           z3="5.76602"
                           zFract="0.69683986"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54115"
                           xFract="0.5137493"
                           y3="7.25059"
                           yFract="0.82027361"
                           z3="6.95637"
                           zFract="0.84069703"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97562"
                           xFract="0.67603373"
                           y3="8.82335"
                           yFract="0.99820307"
                           z3="8.05254"
                           zFract="0.97317228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3075"
                           xFract="0.82671195"
                           y3="1.5827"
                           yFract="0.17905399"
                           z3="1.78767"
                           zFract="0.21604499"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90367"
                           xFract="0.66789388"
                           y3="8.64735"
                           yFract="0.97829184"
                           z3="2.79928"
                           zFract="0.33830092"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25981"
                           xFract="0.82131669"
                           y3="1.62432"
                           yFract="0.18376254"
                           z3="4.35115"
                           zFract="0.52584881"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89651"
                           xFract="0.66708386"
                           y3="8.78178"
                           yFract="0.99350017"
                           z3="5.57983"
                           zFract="0.67433827"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03912"
                           xFract="0.79634959"
                           y3="1.55601"
                           yFract="0.17603449"
                           z3="6.75202"
                           zFract="0.81600075"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62706"
                           xFract="0.63660045"
                           y3="2.97586"
                           yFract="0.33666494"
                           z3="0.06511"
                           zFract="0.00786873"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46712"
                           xFract="0.84477008"
                           y3="4.2707"
                           yFract="0.48315275"
                           z3="1.33588"
                           zFract="0.16144488"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97805"
                           xFract="0.67630864"
                           y3="3.1574"
                           yFract="0.35720292"
                           z3="2.84906"
                           zFract="0.34431698"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44969"
                           xFract="0.84279819"
                           y3="4.41274"
                           yFract="0.49922202"
                           z3="4.26795"
                           zFract="0.51579385"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59263"
                           xFract="0.63270531"
                           y3="3.15071"
                           yFract="0.35644607"
                           z3="5.31087"
                           zFract="0.64183369"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.29532"
                           xFract="0.82533401"
                           y3="4.15271"
                           yFract="0.46980431"
                           z3="6.88409"
                           zFract="0.83196179"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.27719"
                           xFract="0.71015094"
                           y3="5.8662"
                           yFract="0.66365483"
                           z3="0.09916"
                           zFract="0.01198377"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42385"
                           xFract="0.83987486"
                           y3="7.57928"
                           yFract="0.85745896"
                           z3="1.39699"
                           zFract="0.1688302"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76525"
                           xFract="0.65223416"
                           y3="5.66534"
                           yFract="0.64093114"
                           z3="2.55241"
                           zFract="0.30846598"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15022"
                           xFract="0.80891856"
                           y3="7.1824"
                           yFract="0.81255914"
                           z3="4.13207"
                           zFract="0.49937237"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00802"
                           xFract="0.67969921"
                           y3="5.69921"
                           yFract="0.64476292"
                           z3="5.71874"
                           zFract="0.69112594"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49544"
                           xFract="0.84797398"
                           y3="7.36075"
                           yFract="0.83273623"
                           z3="6.76281"
                           zFract="0.81730475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s4;s9;;s10;s12;;;;s10s12s16;s13s17;s14;;s16;s20;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s28s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s26s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.873">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5470"
                           xFract="0.96693905"
                           y3="0.37738"
                           yFract="0.04269375"
                           z3="0.06539"
                           zFract="0.00790257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49476"
                           xFract="0.16910516"
                           y3="1.67689"
                           yFract="0.18970989"
                           z3="1.45224"
                           zFract="0.17550732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08985"
                           xFract="0.01016491"
                           y3="0.12716"
                           yFract="0.01438586"
                           z3="2.7609"
                           zFract="0.33366259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80378"
                           xFract="0.20406521"
                           y3="1.46682"
                           yFract="0.16594425"
                           z3="4.32052"
                           zFract="0.52214709"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78907"
                           xFract="0.9943249"
                           y3="0.08431"
                           yFract="0.00953816"
                           z3="5.25906"
                           zFract="0.63557231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49283"
                           xFract="0.16888682"
                           y3="1.36365"
                           yFract="0.15427243"
                           z3="6.95379"
                           zFract="0.84038523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09298"
                           xFract="0.01051901"
                           y3="2.98301"
                           yFract="0.33747383"
                           z3="8.2588"
                           zFract="0.99809939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5273"
                           xFract="0.17278648"
                           y3="4.38834"
                           yFract="0.4964616"
                           z3="1.38635"
                           zFract="0.16754433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16618"
                           xFract="0.01880027"
                           y3="2.83303"
                           yFract="0.3205063"
                           z3="3.14426"
                           zFract="0.37999273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6905"
                           xFract="0.19124961"
                           y3="4.4339"
                           yFract="0.50161589"
                           z3="4.26209"
                           zFract="0.51508566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77967"
                           xFract="0.99326146"
                           y3="2.92879"
                           yFract="0.33133982"
                           z3="5.57769"
                           zFract="0.67407964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62361"
                           xFract="0.18368222"
                           y3="4.24183"
                           yFract="0.47988663"
                           z3="6.70936"
                           zFract="0.81084517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12804"
                           xFract="0.01448542"
                           y3="5.62962"
                           yFract="0.63689007"
                           z3="8.05401"
                           zFract="0.97334993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15777"
                           xFract="0.13098081"
                           y3="7.42923"
                           yFract="0.84048351"
                           z3="1.27421"
                           zFract="0.15399189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.75457"
                           xFract="0.99042185"
                           y3="5.86957"
                           yFract="0.66403608"
                           z3="2.74012"
                           zFract="0.33115127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44884"
                           xFract="0.16391014"
                           y3="7.40936"
                           yFract="0.83823558"
                           z3="3.99343"
                           zFract="0.48261733"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12741"
                           xFract="0.01441415"
                           y3="5.91343"
                           yFract="0.66899805"
                           z3="5.36909"
                           zFract="0.64886974"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20763"
                           xFract="0.13662157"
                           y3="7.63994"
                           yFract="0.86432155"
                           z3="6.95956"
                           zFract="0.84108255"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91092"
                           xFract="0.32931815"
                           y3="8.57483"
                           yFract="0.97008751"
                           z3="0.10313"
                           zFract="0.01246355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51541"
                           xFract="0.51083728"
                           y3="1.25675"
                           yFract="0.14217862"
                           z3="1.38136"
                           zFract="0.16694127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01103"
                           xFract="0.34064379"
                           y3="8.71846"
                           yFract="0.98633665"
                           z3="2.82558"
                           zFract="0.34147935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.77088"
                           xFract="0.53973911"
                           y3="1.3791"
                           yFract="0.15602032"
                           z3="4.05284"
                           zFract="0.4897972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10064"
                           xFract="0.35078155"
                           y3="8.7188"
                           yFract="0.98637512"
                           z3="5.72874"
                           zFract="0.69233446"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40655"
                           xFract="0.49852173"
                           y3="1.44044"
                           yFract="0.16295983"
                           z3="6.81708"
                           zFract="0.82386344"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00428"
                           xFract="0.33988015"
                           y3="2.89306"
                           yFract="0.32729761"
                           z3="8.1833"
                           zFract="0.988975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18673"
                           xFract="0.47365306"
                           y3="4.64698"
                           yFract="0.52572205"
                           z3="1.27462"
                           zFract="0.15404144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.2408"
                           xFract="0.36663813"
                           y3="2.93829"
                           yFract="0.33241457"
                           z3="2.63071"
                           zFract="0.31792876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16132"
                           xFract="0.47077838"
                           y3="4.77934"
                           yFract="0.5406962"
                           z3="4.01187"
                           zFract="0.48484586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17214"
                           xFract="0.35887048"
                           y3="2.96998"
                           yFract="0.33599972"
                           z3="5.4439"
                           zFract="0.65791074"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33651"
                           xFract="0.49059797"
                           y3="4.55398"
                           yFract="0.51520078"
                           z3="7.03543"
                           zFract="0.85025165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81943"
                           xFract="0.3189677"
                           y3="5.97617"
                           yFract="0.67609595"
                           z3="8.16491"
                           zFract="0.98675251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.64061"
                           xFract="0.5250014"
                           y3="7.27407"
                           yFract="0.82292995"
                           z3="1.34806"
                           zFract="0.16291687"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6368"
                           xFract="0.29830641"
                           y3="5.84601"
                           yFract="0.66137069"
                           z3="2.60131"
                           zFract="0.31437569"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33255"
                           xFract="0.49014997"
                           y3="7.14765"
                           yFract="0.80862781"
                           z3="4.0001"
                           zFract="0.48342342"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63502"
                           xFract="0.29810503"
                           y3="6.2678"
                           yFract="0.70908863"
                           z3="5.77323"
                           zFract="0.69771121"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5478"
                           xFract="0.51450162"
                           y3="7.24313"
                           yFract="0.81942965"
                           z3="6.95934"
                           zFract="0.84105596"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97253"
                           xFract="0.67568415"
                           y3="8.82705"
                           yFract="0.99862166"
                           z3="8.05512"
                           zFract="0.97348408"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31449"
                           xFract="0.82750275"
                           y3="1.59538"
                           yFract="0.1804885"
                           z3="1.78395"
                           zFract="0.21559541"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89555"
                           xFract="0.66697525"
                           y3="8.65634"
                           yFract="0.9793089"
                           z3="2.80014"
                           zFract="0.33840485"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24233"
                           xFract="0.81933914"
                           y3="1.62394"
                           yFract="0.18371955"
                           z3="4.34914"
                           zFract="0.52560589"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90645"
                           xFract="0.66820839"
                           y3="8.7697"
                           yFract="0.99213354"
                           z3="5.58106"
                           zFract="0.67448692"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04582"
                           xFract="0.79710758"
                           y3="1.54813"
                           yFract="0.17514301"
                           z3="6.7554"
                           zFract="0.81640924"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63081"
                           xFract="0.63702469"
                           y3="2.96787"
                           yFract="0.33576101"
                           z3="0.06114"
                           zFract="0.00738894"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47442"
                           xFract="0.84559594"
                           y3="4.26578"
                           yFract="0.48259614"
                           z3="1.32854"
                           zFract="0.16055782"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98561"
                           xFract="0.67716392"
                           y3="3.16777"
                           yFract="0.3583761"
                           z3="2.84228"
                           zFract="0.34349759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.43162"
                           xFract="0.8407539"
                           y3="4.3966"
                           yFract="0.49739607"
                           z3="4.25671"
                           zFract="0.51443547"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59054"
                           xFract="0.63246887"
                           y3="3.15875"
                           yFract="0.35735565"
                           z3="5.29942"
                           zFract="0.64044993"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.2879"
                           xFract="0.82449457"
                           y3="4.15355"
                           yFract="0.46989934"
                           z3="6.89657"
                           zFract="0.83347003"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.27985"
                           xFract="0.71045187"
                           y3="5.87817"
                           yFract="0.66500902"
                           z3="0.08442"
                           zFract="0.0102024"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41984"
                           xFract="0.8394212"
                           y3="7.57644"
                           yFract="0.85713767"
                           z3="1.38771"
                           zFract="0.16770869"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.76846"
                           xFract="0.65259731"
                           y3="5.66774"
                           yFract="0.64120266"
                           z3="2.56398"
                           zFract="0.30986425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14709"
                           xFract="0.80856445"
                           y3="7.18576"
                           yFract="0.81293927"
                           z3="4.13072"
                           zFract="0.49920922"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00219"
                           xFract="0.67903965"
                           y3="5.6889"
                           yFract="0.64359653"
                           z3="5.71574"
                           zFract="0.69076338"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49293"
                           xFract="0.84769002"
                           y3="7.36917"
                           yFract="0.8336888"
                           z3="6.78109"
                           zFract="0.81951394"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;;s2s4;s9;;s7s10;s7s12;;;;s10s12s16;s13s17;s14;;s16;s20;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s32s44;s15s39s49;s26s28s32s34s44s45s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.874">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54865"
                           xFract="0.96712571"
                           y3="0.37506"
                           yFract="0.04243128"
                           z3="0.07427"
                           zFract="0.00897574"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50832"
                           xFract="0.17063923"
                           y3="1.68735"
                           yFract="0.19089325"
                           z3="1.45218"
                           zFract="0.17550007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.08316"
                           xFract="0.00940806"
                           y3="0.11645"
                           yFract="0.01317422"
                           z3="2.75624"
                           zFract="0.33309942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78912"
                           xFract="0.20240669"
                           y3="1.47109"
                           yFract="0.16642733"
                           z3="4.32299"
                           zFract="0.52244559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.8010"
                           xFract="0.99567457"
                           y3="0.08241"
                           yFract="0.00932321"
                           z3="5.25694"
                           zFract="0.6353161"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4908"
                           xFract="0.16865716"
                           y3="1.36413"
                           yFract="0.15432673"
                           z3="6.9729"
                           zFract="0.84269473"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10507"
                           xFract="0.01188678"
                           y3="2.9852"
                           yFract="0.33772159"
                           z3="8.23353"
                           zFract="0.99504544"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52742"
                           xFract="0.17280005"
                           y3="4.37533"
                           yFract="0.49498975"
                           z3="1.38473"
                           zFract="0.16734854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15248"
                           xFract="0.01725036"
                           y3="2.82604"
                           yFract="0.3197155"
                           z3="3.14149"
                           zFract="0.37965797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69162"
                           xFract="0.19137632"
                           y3="4.43367"
                           yFract="0.50158987"
                           z3="4.2751"
                           zFract="0.51665795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77281"
                           xFract="0.99248538"
                           y3="2.92666"
                           yFract="0.33109884"
                           z3="5.58151"
                           zFract="0.6745413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6486"
                           xFract="0.18650938"
                           y3="4.24647"
                           yFract="0.48041157"
                           z3="6.70117"
                           zFract="0.80985539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11623"
                           xFract="0.01314933"
                           y3="5.62961"
                           yFract="0.63688893"
                           z3="8.04673"
                           zFract="0.97247013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15064"
                           xFract="0.13017418"
                           y3="7.44121"
                           yFract="0.84183883"
                           z3="1.27838"
                           zFract="0.15449585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.76262"
                           xFract="0.99133256"
                           y3="5.8520"
                           yFract="0.66204836"
                           z3="2.73126"
                           zFract="0.33008051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.44051"
                           xFract="0.16296775"
                           y3="7.4014"
                           yFract="0.83733505"
                           z3="3.97784"
                           zFract="0.48073324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12512"
                           xFract="0.01415507"
                           y3="5.91471"
                           yFract="0.66914286"
                           z3="5.36446"
                           zFract="0.64831019"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21343"
                           xFract="0.13727774"
                           y3="7.63564"
                           yFract="0.86383508"
                           z3="6.97457"
                           zFract="0.84289655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91353"
                           xFract="0.32961342"
                           y3="8.5790"
                           yFract="0.97055927"
                           z3="0.1079"
                           zFract="0.01304002"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52097"
                           xFract="0.51146629"
                           y3="1.26963"
                           yFract="0.14363576"
                           z3="1.36911"
                           zFract="0.16546082"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01446"
                           xFract="0.34103183"
                           y3="8.72277"
                           yFract="0.98682425"
                           z3="2.81922"
                           zFract="0.34071073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78339"
                           xFract="0.54115439"
                           y3="1.39569"
                           yFract="0.15789718"
                           z3="4.05313"
                           zFract="0.48983225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10393"
                           xFract="0.35115375"
                           y3="8.72506"
                           yFract="0.98708333"
                           z3="5.74186"
                           zFract="0.69392005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40237"
                           xFract="0.49804884"
                           y3="1.44609"
                           yFract="0.16359903"
                           z3="6.81594"
                           zFract="0.82372567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99829"
                           xFract="0.33920249"
                           y3="2.89841"
                           yFract="0.32790287"
                           z3="8.1777"
                           zFract="0.98829822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18021"
                           xFract="0.47291544"
                           y3="4.63677"
                           yFract="0.52456698"
                           z3="1.26922"
                           zFract="0.15338883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24771"
                           xFract="0.36741987"
                           y3="2.93674"
                           yFract="0.33223922"
                           z3="2.63679"
                           zFract="0.31866354"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14927"
                           xFract="0.46941514"
                           y3="4.77745"
                           yFract="0.54048238"
                           z3="4.02322"
                           zFract="0.48621754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18097"
                           xFract="0.35986944"
                           y3="2.9549"
                           yFract="0.33429369"
                           z3="5.44593"
                           zFract="0.65815607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33507"
                           xFract="0.49043506"
                           y3="4.55258"
                           yFract="0.5150424"
                           z3="7.0322"
                           zFract="0.8498613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83015"
                           xFract="0.32018048"
                           y3="5.99025"
                           yFract="0.67768885"
                           z3="8.16543"
                           zFract="0.98681536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.63214"
                           xFract="0.52404318"
                           y3="7.28158"
                           yFract="0.82377957"
                           z3="1.35403"
                           zFract="0.16363836"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62985"
                           xFract="0.29752014"
                           y3="5.82857"
                           yFract="0.65939767"
                           z3="2.61284"
                           zFract="0.31576912"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32823"
                           xFract="0.48966124"
                           y3="7.14125"
                           yFract="0.80790376"
                           z3="4.00826"
                           zFract="0.48440958"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63922"
                           xFract="0.29858019"
                           y3="6.27491"
                           yFract="0.709893"
                           z3="5.77914"
                           zFract="0.69842545"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55481"
                           xFract="0.51529468"
                           y3="7.23514"
                           yFract="0.81852572"
                           z3="6.96257"
                           zFract="0.84144632"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96921"
                           xFract="0.67530855"
                           y3="8.83045"
                           yFract="0.99900631"
                           z3="8.05955"
                           zFract="0.97401946"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32127"
                           xFract="0.82826978"
                           y3="1.60799"
                           yFract="0.18191509"
                           z3="1.77875"
                           zFract="0.21496698"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88774"
                           xFract="0.66609169"
                           y3="8.66578"
                           yFract="0.98037686"
                           z3="2.80112"
                           zFract="0.33852329"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22454"
                           xFract="0.81732652"
                           y3="1.62302"
                           yFract="0.18361547"
                           z3="4.34559"
                           zFract="0.52517687"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91574"
                           xFract="0.66925939"
                           y3="8.75634"
                           yFract="0.99062209"
                           z3="5.58108"
                           zFract="0.67448934"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05382"
                           xFract="0.79801263"
                           y3="1.54202"
                           yFract="0.17445178"
                           z3="6.75935"
                           zFract="0.8168866"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63535"
                           xFract="0.63753831"
                           y3="2.95982"
                           yFract="0.3348503"
                           z3="0.05769"
                           zFract="0.006972"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48217"
                           xFract="0.84647272"
                           y3="4.26069"
                           yFract="0.4820203"
                           z3="1.32176"
                           zFract="0.15973844"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99118"
                           xFract="0.67779406"
                           y3="3.1783"
                           yFract="0.35956738"
                           z3="2.83505"
                           zFract="0.34262383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.41364"
                           xFract="0.83871978"
                           y3="4.38114"
                           yFract="0.49564705"
                           z3="4.2449"
                           zFract="0.5130082"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58885"
                           xFract="0.63227767"
                           y3="3.16749"
                           yFract="0.35834442"
                           z3="5.28933"
                           zFract="0.63923052"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28057"
                           xFract="0.82366531"
                           y3="4.15457"
                           yFract="0.47001474"
                           z3="6.90959"
                           zFract="0.83504353"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.28156"
                           xFract="0.71064533"
                           y3="5.89011"
                           yFract="0.66635981"
                           z3="0.06898"
                           zFract="0.00833643"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41613"
                           xFract="0.83900148"
                           y3="7.57248"
                           yFract="0.85668967"
                           z3="1.3784"
                           zFract="0.16658355"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.77438"
                           xFract="0.65326705"
                           y3="5.67072"
                           yFract="0.64153979"
                           z3="2.57664"
                           zFract="0.31139425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14483"
                           xFract="0.80830877"
                           y3="7.18888"
                           yFract="0.81329224"
                           z3="4.12945"
                           zFract="0.49905574"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99558"
                           xFract="0.67829185"
                           y3="5.67962"
                           yFract="0.64254666"
                           z3="5.71184"
                           zFract="0.69029205"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49095"
                           xFract="0.84746602"
                           y3="7.37748"
                           yFract="0.83462893"
                           z3="6.79966"
                           zFract="0.82175818"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;s2;s2s4;s9;;s7s10;s7s12;;;;s10s12s16;s13s17;s14;;s16;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s18s30;s19s21s26;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s46s47;s32s44;s15s39s49;s26s28s32s34s44s45s46s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.875">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55094"
                           xFract="0.96738479"
                           y3="0.37269"
                           yFract="0.04216316"
                           z3="0.0828"
                           zFract="0.01000661"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5222"
                           xFract="0.1722095"
                           y3="1.69667"
                           yFract="0.19194764"
                           z3="1.45201"
                           zFract="0.17547952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.07611"
                           xFract="0.00861048"
                           y3="0.10639"
                           yFract="0.01203611"
                           z3="2.7523"
                           zFract="0.33262326"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77411"
                           xFract="0.20070858"
                           y3="1.47486"
                           yFract="0.16685383"
                           z3="4.3248"
                           zFract="0.52266434"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81277"
                           xFract="0.99700613"
                           y3="0.08033"
                           yFract="0.00908789"
                           z3="5.25565"
                           zFract="0.6351602"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48899"
                           xFract="0.16845239"
                           y3="1.36481"
                           yFract="0.15440366"
                           z3="6.99139"
                           zFract="0.8449293"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11688"
                           xFract="0.01322287"
                           y3="2.98654"
                           yFract="0.33787319"
                           z3="8.20795"
                           zFract="0.99195402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52642"
                           xFract="0.17268692"
                           y3="4.36072"
                           yFract="0.49333689"
                           z3="1.38236"
                           zFract="0.16706212"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13886"
                           xFract="0.01570951"
                           y3="2.81973"
                           yFract="0.31900164"
                           z3="3.13764"
                           zFract="0.37919269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69193"
                           xFract="0.19141139"
                           y3="4.43293"
                           yFract="0.50150615"
                           z3="4.28739"
                           zFract="0.51814323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76755"
                           xFract="0.9918903"
                           y3="2.92384"
                           yFract="0.33077981"
                           z3="5.58567"
                           zFract="0.67504405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67306"
                           xFract="0.18927659"
                           y3="4.25148"
                           yFract="0.48097836"
                           z3="6.69378"
                           zFract="0.80896228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10407"
                           xFract="0.01177365"
                           y3="5.6302"
                           yFract="0.63695568"
                           z3="8.03975"
                           zFract="0.97162657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.14386"
                           xFract="0.12940715"
                           y3="7.45266"
                           yFract="0.84313419"
                           z3="1.28239"
                           zFract="0.15498047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77077"
                           xFract="0.99225459"
                           y3="5.83423"
                           yFract="0.660038"
                           z3="2.72243"
                           zFract="0.32901338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.43215"
                           xFract="0.16202197"
                           y3="7.39362"
                           yFract="0.83645488"
                           z3="3.96289"
                           zFract="0.47892649"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12224"
                           xFract="0.01382925"
                           y3="5.91592"
                           yFract="0.66927975"
                           z3="5.36078"
                           zFract="0.64786546"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21815"
                           xFract="0.13781172"
                           y3="7.63162"
                           yFract="0.86338029"
                           z3="6.9899"
                           zFract="0.84474923"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.91681"
                           xFract="0.32998449"
                           y3="8.58436"
                           yFract="0.97116566"
                           z3="0.11269"
                           zFract="0.01361891"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.5263"
                           xFract="0.51206929"
                           y3="1.28251"
                           yFract="0.1450929"
                           z3="1.35681"
                           zFract="0.16397433"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01786"
                           xFract="0.34141648"
                           y3="8.72791"
                           yFract="0.98740575"
                           z3="2.81186"
                           zFract="0.33982125"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79334"
                           xFract="0.54228005"
                           y3="1.41211"
                           yFract="0.1597548"
                           z3="4.05336"
                           zFract="0.48986004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10662"
                           xFract="0.35145808"
                           y3="8.73099"
                           yFract="0.9877542"
                           z3="5.75342"
                           zFract="0.69531711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39883"
                           xFract="0.49764835"
                           y3="1.45192"
                           yFract="0.16425859"
                           z3="6.81561"
                           zFract="0.82368578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99234"
                           xFract="0.33852935"
                           y3="2.90335"
                           yFract="0.32846174"
                           z3="8.17295"
                           zFract="0.98772417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17455"
                           xFract="0.47227511"
                           y3="4.62582"
                           yFract="0.52332818"
                           z3="1.26328"
                           zFract="0.15267097"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.2541"
                           xFract="0.36814278"
                           y3="2.93474"
                           yFract="0.33201295"
                           z3="2.64378"
                           zFract="0.31950831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13778"
                           xFract="0.46811525"
                           y3="4.77438"
                           yFract="0.54013507"
                           z3="4.03591"
                           zFract="0.48775116"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18999"
                           xFract="0.36088989"
                           y3="2.93964"
                           yFract="0.3325673"
                           z3="5.4480"
                           zFract="0.65840624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3339"
                           xFract="0.49030269"
                           y3="4.55142"
                           yFract="0.51491116"
                           z3="7.02813"
                           zFract="0.84936943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83957"
                           xFract="0.32124618"
                           y3="6.0051"
                           yFract="0.67936886"
                           z3="8.16685"
                           zFract="0.98698697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.62253"
                           xFract="0.52295598"
                           y3="7.28933"
                           yFract="0.82465635"
                           z3="1.3592"
                           zFract="0.16426317"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62366"
                           xFract="0.29681985"
                           y3="5.81397"
                           yFract="0.65774595"
                           z3="2.62441"
                           zFract="0.31716739"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32445"
                           xFract="0.4892336"
                           y3="7.13543"
                           yFract="0.80724533"
                           z3="4.01751"
                           zFract="0.48552747"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64458"
                           xFract="0.29918658"
                           y3="6.28086"
                           yFract="0.71056614"
                           z3="5.78364"
                           zFract="0.69896929"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56215"
                           xFract="0.51612507"
                           y3="7.22672"
                           yFract="0.81757315"
                           z3="6.96603"
                           zFract="0.84186447"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9656"
                           xFract="0.67490015"
                           y3="8.83358"
                           yFract="0.99936041"
                           z3="8.0658"
                           zFract="0.97477479"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3278"
                           xFract="0.82900853"
                           y3="1.62043"
                           yFract="0.18332246"
                           z3="1.77205"
                           zFract="0.21415726"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88032"
                           xFract="0.66525225"
                           y3="8.67558"
                           yFract="0.98148556"
                           z3="2.80216"
                           zFract="0.33864898"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20667"
                           xFract="0.81530486"
                           y3="1.62148"
                           yFract="0.18344125"
                           z3="4.34062"
                           zFract="0.52457623"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92426"
                           xFract="0.67022327"
                           y3="8.74186"
                           yFract="0.98898394"
                           z3="5.57991"
                           zFract="0.67434794"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06307"
                           xFract="0.7990591"
                           y3="1.53763"
                           yFract="0.17395513"
                           z3="6.76377"
                           zFract="0.81742077"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64067"
                           xFract="0.63814017"
                           y3="2.95182"
                           yFract="0.33394525"
                           z3="0.05475"
                           zFract="0.00661669"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49029"
                           xFract="0.84739135"
                           y3="4.25549"
                           yFract="0.48143202"
                           z3="1.31543"
                           zFract="0.15897344"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99462"
                           xFract="0.67818324"
                           y3="3.1889"
                           yFract="0.36076658"
                           z3="2.82724"
                           zFract="0.34167997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.39606"
                           xFract="0.83673092"
                           y3="4.36658"
                           yFract="0.49399985"
                           z3="4.23269"
                           zFract="0.51153258"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5876"
                           xFract="0.63213626"
                           y3="3.17693"
                           yFract="0.35941239"
                           z3="5.28076"
                           zFract="0.63819481"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.27333"
                           xFract="0.82284623"
                           y3="4.15571"
                           yFract="0.47014371"
                           z3="6.92298"
                           zFract="0.83666175"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.28224"
                           xFract="0.71072226"
                           y3="5.90189"
                           yFract="0.66769251"
                           z3="0.0531"
                           zFract="0.00641729"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41264"
                           xFract="0.83860665"
                           y3="7.56742"
                           yFract="0.85611722"
                           z3="1.36917"
                           zFract="0.16546807"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.78273"
                           xFract="0.6542117"
                           y3="5.67424"
                           yFract="0.64193801"
                           z3="2.59014"
                           zFract="0.31302576"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14348"
                           xFract="0.80815605"
                           y3="7.19171"
                           yFract="0.8136124"
                           z3="4.12822"
                           zFract="0.49890709"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98831"
                           xFract="0.67746938"
                           y3="5.67148"
                           yFract="0.64162577"
                           z3="5.70703"
                           zFract="0.68971075"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48959"
                           xFract="0.84731216"
                           y3="7.38563"
                           yFract="0.83555096"
                           z3="6.81835"
                           zFract="0.82401692"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s6;s2;s2s4;s9;;s7s10;s7s12;;;;s10s12s16;s13s17;s14;;s16;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s30s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s47;s32s44;s15s39s49;s26s28s32s34s44s45s46s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.876">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55387"
                           xFract="0.96771626"
                           y3="0.37032"
                           yFract="0.04189504"
                           z3="0.09096"
                           zFract="0.01099277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.53627"
                           xFract="0.17380127"
                           y3="1.7048"
                           yFract="0.1928674"
                           z3="1.45178"
                           zFract="0.17545173"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06866"
                           xFract="0.00776764"
                           y3="0.09713"
                           yFract="0.01098851"
                           z3="2.74913"
                           zFract="0.33224015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75884"
                           xFract="0.19898105"
                           y3="1.47811"
                           yFract="0.16722151"
                           z3="4.32594"
                           zFract="0.52280211"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82425"
                           xFract="0.99830489"
                           y3="0.0781"
                           yFract="0.00883561"
                           z3="5.2552"
                           zFract="0.63510581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48745"
                           xFract="0.16827817"
                           y3="1.36558"
                           yFract="0.15449077"
                           z3="7.00912"
                           zFract="0.84707202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12837"
                           xFract="0.01452275"
                           y3="2.98708"
                           yFract="0.33793428"
                           z3="8.1822"
                           zFract="0.98884206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52431"
                           xFract="0.17244821"
                           y3="4.34465"
                           yFract="0.49151886"
                           z3="1.3792"
                           zFract="0.16668023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12541"
                           xFract="0.01418788"
                           y3="2.81415"
                           yFract="0.31837037"
                           z3="3.13279"
                           zFract="0.37860655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69139"
                           xFract="0.1913503"
                           y3="4.43156"
                           yFract="0.50135116"
                           z3="4.29891"
                           zFract="0.51953546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76384"
                           xFract="0.99147058"
                           y3="2.92044"
                           yFract="0.33039516"
                           z3="5.59011"
                           zFract="0.67558064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69681"
                           xFract="0.19196348"
                           y3="4.25691"
                           yFract="0.48159266"
                           z3="6.68725"
                           zFract="0.80817311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09172"
                           xFract="0.01037647"
                           y3="5.63134"
                           yFract="0.63708465"
                           z3="8.03311"
                           zFract="0.97082411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.13754"
                           xFract="0.12869215"
                           y3="7.46345"
                           yFract="0.84435489"
                           z3="1.28621"
                           zFract="0.15544212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.77893"
                           xFract="0.99317775"
                           y3="5.8163"
                           yFract="0.65800954"
                           z3="2.71368"
                           zFract="0.32795592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.42386"
                           xFract="0.1610841"
                           y3="7.38606"
                           yFract="0.8355996"
                           z3="3.94863"
                           zFract="0.47720313"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11869"
                           xFract="0.01342763"
                           y3="5.91706"
                           yFract="0.66940872"
                           z3="5.35806"
                           zFract="0.64753674"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22174"
                           xFract="0.13821787"
                           y3="7.62789"
                           yFract="0.86295831"
                           z3="7.00547"
                           zFract="0.8466309"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92079"
                           xFract="0.33043476"
                           y3="8.5909"
                           yFract="0.97190554"
                           z3="0.11751"
                           zFract="0.01420142"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53131"
                           xFract="0.51263608"
                           y3="1.29534"
                           yFract="0.14654438"
                           z3="1.34457"
                           zFract="0.1624951"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02122"
                           xFract="0.3417966"
                           y3="8.73387"
                           yFract="0.98808002"
                           z3="2.8036"
                           zFract="0.33882301"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80062"
                           xFract="0.54310365"
                           y3="1.42817"
                           yFract="0.1615717"
                           z3="4.05351"
                           zFract="0.48987817"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10863"
                           xFract="0.35168547"
                           y3="8.73654"
                           yFract="0.98838208"
                           z3="5.76337"
                           zFract="0.6965196"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3961"
                           xFract="0.4973395"
                           y3="1.45783"
                           yFract="0.1649272"
                           z3="6.81614"
                           zFract="0.82374984"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98653"
                           xFract="0.33787206"
                           y3="2.90782"
                           yFract="0.32896744"
                           z3="8.16905"
                           zFract="0.98725284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1699"
                           xFract="0.47174905"
                           y3="4.6143"
                           yFract="0.5220249"
                           z3="1.25692"
                           zFract="0.15190234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.25996"
                           xFract="0.36880573"
                           y3="2.93229"
                           yFract="0.33173578"
                           z3="2.6517"
                           zFract="0.32046546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12698"
                           xFract="0.46689342"
                           y3="4.77019"
                           yFract="0.53966105"
                           z3="4.04987"
                           zFract="0.48943827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19906"
                           xFract="0.361916"
                           y3="2.92422"
                           yFract="0.3308228"
                           z3="5.45003"
                           zFract="0.65865157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33298"
                           xFract="0.49019861"
                           y3="4.55046"
                           yFract="0.51480256"
                           z3="7.0233"
                           zFract="0.84878571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84764"
                           xFract="0.32215916"
                           y3="6.02058"
                           yFract="0.68112014"
                           z3="8.16927"
                           zFract="0.98727943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.6119"
                           xFract="0.52175339"
                           y3="7.29714"
                           yFract="0.82553991"
                           z3="1.36365"
                           zFract="0.16480097"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61825"
                           xFract="0.29620781"
                           y3="5.80216"
                           yFract="0.65640986"
                           z3="2.63581"
                           zFract="0.31854511"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3212"
                           xFract="0.48886592"
                           y3="7.13028"
                           yFract="0.8066627"
                           z3="4.02776"
                           zFract="0.48676621"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65102"
                           xFract="0.29991515"
                           y3="6.28573"
                           yFract="0.71111709"
                           z3="5.78666"
                           zFract="0.69933426"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56983"
                           xFract="0.51699392"
                           y3="7.2180"
                           yFract="0.81658664"
                           z3="6.96968"
                           zFract="0.84230558"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96168"
                           xFract="0.67445667"
                           y3="8.83647"
                           yFract="0.99968736"
                           z3="8.07381"
                           zFract="0.97574282"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33404"
                           xFract="0.82971448"
                           y3="1.63263"
                           yFract="0.18470267"
                           z3="1.76388"
                           zFract="0.2131699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87336"
                           xFract="0.66446485"
                           y3="8.68563"
                           yFract="0.98262253"
                           z3="2.80318"
                           zFract="0.33877225"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18897"
                           xFract="0.81330242"
                           y3="1.61928"
                           yFract="0.18319235"
                           z3="4.33436"
                           zFract="0.52381969"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93191"
                           xFract="0.67108873"
                           y3="8.72646"
                           yFract="0.98724171"
                           z3="5.57761"
                           zFract="0.67406998"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07349"
                           xFract="0.80023794"
                           y3="1.53489"
                           yFract="0.17364515"
                           z3="6.76856"
                           zFract="0.81799966"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.64675"
                           xFract="0.63882802"
                           y3="2.94393"
                           yFract="0.33305263"
                           z3="0.05228"
                           zFract="0.00631819"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49874"
                           xFract="0.84834731"
                           y3="4.25024"
                           yFract="0.48083807"
                           z3="1.30946"
                           zFract="0.15825195"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99577"
                           xFract="0.67831334"
                           y3="3.19945"
                           yFract="0.36196012"
                           z3="2.81872"
                           zFract="0.3406503"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.37917"
                           xFract="0.83482012"
                           y3="4.35314"
                           yFract="0.49247935"
                           z3="4.22026"
                           zFract="0.51003038"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58681"
                           xFract="0.63204688"
                           y3="3.18705"
                           yFract="0.36055728"
                           z3="5.27389"
                           zFract="0.63736455"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.26616"
                           xFract="0.82203508"
                           y3="4.15694"
                           yFract="0.47028286"
                           z3="6.93659"
                           zFract="0.83830656"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.28182"
                           xFract="0.71067474"
                           y3="5.91336"
                           yFract="0.66899013"
                           z3="0.03701"
                           zFract="0.00447276"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40933"
                           xFract="0.83823218"
                           y3="7.56126"
                           yFract="0.85542033"
                           z3="1.36016"
                           zFract="0.16437919"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.79324"
                           xFract="0.65540072"
                           y3="5.67825"
                           yFract="0.64239167"
                           z3="2.60428"
                           zFract="0.31473462"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14311"
                           xFract="0.80811419"
                           y3="7.19422"
                           yFract="0.81389636"
                           z3="4.1270"
                           zFract="0.49875965"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98051"
                           xFract="0.67658695"
                           y3="5.66455"
                           yFract="0.64084177"
                           z3="5.7013"
                           zFract="0.68901826"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48894"
                           xFract="0.84723862"
                           y3="7.39362"
                           yFract="0.83645488"
                           z3="6.8370"
                           zFract="0.82627083"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a13" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s6;s2;s2s4;s9;;s7s10;s7s12;;;s14;s10s12s16;s13s17;s14;;s16;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s31s34;s23s30s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s24s40;s20s26;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s42s45s46;s11s42s47;s32s44;s15s39s49;s26s28s32s34s44s45s46s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.877">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55745"
                           xFract="0.96812127"
                           y3="0.36799"
                           yFract="0.04163144"
                           z3="0.09877"
                           zFract="0.01193663"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55038"
                           xFract="0.17539756"
                           y3="1.71166"
                           yFract="0.19364349"
                           z3="1.45153"
                           zFract="0.17542151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.06072"
                           xFract="0.00686937"
                           y3="0.08883"
                           yFract="0.01004951"
                           z3="2.74674"
                           zFract="0.33195131"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74342"
                           xFract="0.19723656"
                           y3="1.48087"
                           yFract="0.16753376"
                           z3="4.32641"
                           zFract="0.52285891"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83536"
                           xFract="0.99956178"
                           y3="0.07569"
                           yFract="0.00856296"
                           z3="5.25562"
                           zFract="0.63515657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48621"
                           xFract="0.16813788"
                           y3="1.36633"
                           yFract="0.15457562"
                           z3="7.02594"
                           zFract="0.84910476"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13949"
                           xFract="0.01578078"
                           y3="2.98688"
                           yFract="0.33791165"
                           z3="8.15642"
                           zFract="0.98572647"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52119"
                           xFract="0.17209524"
                           y3="4.3273"
                           yFract="0.48955602"
                           z3="1.37529"
                           zFract="0.16620769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11225"
                           xFract="0.01269906"
                           y3="2.80935"
                           yFract="0.31782733"
                           z3="3.12701"
                           zFract="0.37790802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68992"
                           xFract="0.191184"
                           y3="4.42946"
                           yFract="0.50111359"
                           z3="4.30963"
                           zFract="0.520831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76163"
                           xFract="0.99122056"
                           y3="2.91654"
                           yFract="0.32995395"
                           z3="5.59476"
                           zFract="0.6761426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71969"
                           xFract="0.19455194"
                           y3="4.26279"
                           yFract="0.48225788"
                           z3="6.68164"
                           zFract="0.80749513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07932"
                           xFract="0.00897363"
                           y3="5.6330"
                           yFract="0.63727245"
                           z3="8.02683"
                           zFract="0.97006515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.13178"
                           xFract="0.12804051"
                           y3="7.47345"
                           yFract="0.84548621"
                           z3="1.28978"
                           zFract="0.15587357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.78705"
                           xFract="0.99409638"
                           y3="5.79826"
                           yFract="0.65596864"
                           z3="2.70508"
                           zFract="0.32691658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.41574"
                           xFract="0.16016547"
                           y3="7.37875"
                           yFract="0.83477261"
                           z3="3.93512"
                           zFract="0.4755704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11444"
                           xFract="0.01294682"
                           y3="5.91811"
                           yFract="0.66952751"
                           z3="5.35632"
                           zFract="0.64732645"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22419"
                           xFract="0.13849504"
                           y3="7.62446"
                           yFract="0.86257027"
                           z3="7.02119"
                           zFract="0.84853071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.92544"
                           xFract="0.33096082"
                           y3="8.59861"
                           yFract="0.97277779"
                           z3="0.12233"
                           zFract="0.01478393"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53594"
                           xFract="0.51315988"
                           y3="1.30809"
                           yFract="0.14798681"
                           z3="1.3325"
                           zFract="0.1610364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02453"
                           xFract="0.34217107"
                           y3="8.74062"
                           yFract="0.98884366"
                           z3="2.79458"
                           zFract="0.33773291"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80515"
                           xFract="0.54361614"
                           y3="1.44373"
                           yFract="0.16333204"
                           z3="4.05359"
                           zFract="0.48988784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10992"
                           xFract="0.35183141"
                           y3="8.74166"
                           yFract="0.98896132"
                           z3="5.77168"
                           zFract="0.69752389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39437"
                           xFract="0.49714379"
                           y3="1.46374"
                           yFract="0.16559581"
                           z3="6.81758"
                           zFract="0.82392386"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98095"
                           xFract="0.33724078"
                           y3="2.91181"
                           yFract="0.32941883"
                           z3="8.16602"
                           zFract="0.98688666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16638"
                           xFract="0.47135082"
                           y3="4.6024"
                           yFract="0.52067863"
                           z3="1.25028"
                           zFract="0.15109988"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.26529"
                           xFract="0.36940873"
                           y3="2.92942"
                           yFract="0.33141109"
                           z3="2.66055"
                           zFract="0.32153501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11696"
                           xFract="0.46575984"
                           y3="4.76495"
                           yFract="0.53906823"
                           z3="4.06502"
                           zFract="0.49126919"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20802"
                           xFract="0.36292966"
                           y3="2.90869"
                           yFract="0.32906586"
                           z3="5.4519"
                           zFract="0.65887757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33229"
                           xFract="0.49012055"
                           y3="4.5497"
                           yFract="0.51471658"
                           z3="7.01779"
                           zFract="0.84811981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85433"
                           xFract="0.32291601"
                           y3="6.03658"
                           yFract="0.68293026"
                           z3="8.17276"
                           zFract="0.98770121"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.60036"
                           xFract="0.52044784"
                           y3="7.30486"
                           yFract="0.82641329"
                           z3="1.36746"
                           zFract="0.16526142"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61361"
                           xFract="0.29568288"
                           y3="5.79305"
                           yFract="0.65537922"
                           z3="2.64685"
                           zFract="0.31987932"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31846"
                           xFract="0.48855594"
                           y3="7.12587"
                           yFract="0.80616379"
                           z3="4.0389"
                           zFract="0.48811251"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65844"
                           xFract="0.30075458"
                           y3="6.28961"
                           yFract="0.71155604"
                           z3="5.78814"
                           zFract="0.69951312"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57782"
                           xFract="0.51789785"
                           y3="7.2091"
                           yFract="0.81557977"
                           z3="6.97348"
                           zFract="0.84276482"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95744"
                           xFract="0.67397699"
                           y3="8.83918"
                           yFract="0.99999395"
                           z3="8.08347"
                           zFract="0.97691026"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33991"
                           xFract="0.83037856"
                           y3="1.64451"
                           yFract="0.18604667"
                           z3="1.75423"
                           zFract="0.21200367"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86693"
                           xFract="0.66373742"
                           y3="8.69585"
                           yFract="0.98377874"
                           z3="2.80413"
                           zFract="0.33888706"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1717"
                           xFract="0.81134863"
                           y3="1.61639"
                           yFract="0.1828654"
                           z3="4.32696"
                           zFract="0.52292538"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93861"
                           xFract="0.67184672"
                           y3="8.71034"
                           yFract="0.98541802"
                           z3="5.57427"
                           zFract="0.67366633"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08497"
                           xFract="0.80153669"
                           y3="1.53369"
                           yFract="0.17350939"
                           z3="6.77364"
                           zFract="0.81861359"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.65359"
                           xFract="0.63960184"
                           y3="2.93627"
                           yFract="0.33218604"
                           z3="0.05025"
                           zFract="0.00607285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50746"
                           xFract="0.84933383"
                           y3="4.24497"
                           yFract="0.48024187"
                           z3="1.30376"
                           zFract="0.15756309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99451"
                           xFract="0.67817079"
                           y3="3.2098"
                           yFract="0.36313103"
                           z3="2.80936"
                           zFract="0.33951912"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36329"
                           xFract="0.83302359"
                           y3="4.34101"
                           yFract="0.49110706"
                           z3="4.20779"
                           zFract="0.50852335"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5865"
                           xFract="0.63201181"
                           y3="3.1978"
                           yFract="0.36177345"
                           z3="5.26885"
                           zFract="0.63675545"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25907"
                           xFract="0.82123297"
                           y3="4.15823"
                           yFract="0.4704288"
                           z3="6.95023"
                           zFract="0.83995499"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.28024"
                           xFract="0.71049599"
                           y3="5.92438"
                           yFract="0.67023685"
                           z3="0.02094"
                           zFract="0.00253066"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40617"
                           xFract="0.83787469"
                           y3="7.55402"
                           yFract="0.85460125"
                           z3="1.35149"
                           zFract="0.1633314"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.80562"
                           xFract="0.65680129"
                           y3="5.68275"
                           yFract="0.64290077"
                           z3="2.61883"
                           zFract="0.31649303"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14377"
                           xFract="0.80818885"
                           y3="7.19638"
                           yFract="0.81414073"
                           z3="4.12572"
                           zFract="0.49860495"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.97232"
                           xFract="0.6756604"
                           y3="5.65889"
                           yFract="0.64020144"
                           z3="5.69463"
                           zFract="0.68821217"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48909"
                           xFract="0.84725559"
                           y3="7.40144"
                           yFract="0.83733957"
                           z3="6.85545"
                           zFract="0.82850056"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s6;s2;s2s4;s9;;s7s10;s7s12;;;s14;s10s12s13s16;s13s17;s14;;s16s19;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s33;s10s12s16s17s18s23s31s34;s23s30s31s35;s36;s1;s32s34;s5s11s22s38;s36s37;s11s40;s20s26;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s45s46;s11s42s47;s32s44;s15s39s49;s26s28s32s34s44s45s46s49;s15s39s41s51;s28s30s36s46s47s48s52;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.878">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56164"
                           xFract="0.9685953"
                           y3="0.36573"
                           yFract="0.04137576"
                           z3="0.10623"
                           zFract="0.0128382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56441"
                           xFract="0.1769848"
                           y3="1.71722"
                           yFract="0.1942725"
                           z3="1.4513"
                           zFract="0.17539372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.05221"
                           xFract="0.00590662"
                           y3="0.08164"
                           yFract="0.00923609"
                           z3="2.74519"
                           zFract="0.33176399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72792"
                           xFract="0.19548301"
                           y3="1.48314"
                           yFract="0.16779057"
                           z3="4.32621"
                           zFract="0.52283474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00676"
                           xFract="0.00076477"
                           y3="0.07311"
                           yFract="0.00827108"
                           z3="5.25692"
                           zFract="0.63531368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48535"
                           xFract="0.16804059"
                           y3="1.36696"
                           yFract="0.15464689"
                           z3="7.04171"
                           zFract="0.85101061"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15018"
                           xFract="0.01699016"
                           y3="2.98603"
                           yFract="0.33781549"
                           z3="8.13077"
                           zFract="0.9826266"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51714"
                           xFract="0.17163705"
                           y3="4.30884"
                           yFract="0.48746761"
                           z3="1.37068"
                           zFract="0.16565056"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09945"
                           xFract="0.01125098"
                           y3="2.80535"
                           yFract="0.3173748"
                           z3="3.12039"
                           zFract="0.37710797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6875"
                           xFract="0.19091022"
                           y3="4.42654"
                           yFract="0.50078324"
                           z3="4.31948"
                           zFract="0.5220214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76085"
                           xFract="0.99113232"
                           y3="2.91223"
                           yFract="0.32946635"
                           z3="5.59951"
                           zFract="0.67671665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74158"
                           xFract="0.1970284"
                           y3="4.26916"
                           yFract="0.48297853"
                           z3="6.67699"
                           zFract="0.80693316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06702"
                           xFract="0.00758211"
                           y3="5.63513"
                           yFract="0.63751342"
                           z3="8.02095"
                           zFract="0.96935454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12668"
                           xFract="0.12746354"
                           y3="7.48254"
                           yFract="0.84651458"
                           z3="1.29308"
                           zFract="0.15627238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.79508"
                           xFract="0.99500483"
                           y3="5.78015"
                           yFract="0.65391982"
                           z3="2.69665"
                           zFract="0.3258978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40785"
                           xFract="0.15927286"
                           y3="7.37174"
                           yFract="0.83397955"
                           z3="3.92242"
                           zFract="0.47403557"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10948"
                           xFract="0.01238569"
                           y3="5.91907"
                           yFract="0.66963612"
                           z3="5.35556"
                           zFract="0.6472346"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22553"
                           xFract="0.13864664"
                           y3="7.62134"
                           yFract="0.8622173"
                           z3="7.03695"
                           zFract="0.85043535"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93075"
                           xFract="0.33156155"
                           y3="8.6075"
                           yFract="0.97378353"
                           z3="0.12714"
                           zFract="0.01536523"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54011"
                           xFract="0.51363164"
                           y3="1.32069"
                           yFract="0.14941228"
                           z3="1.32074"
                           zFract="0.15961517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02777"
                           xFract="0.34253762"
                           y3="8.74814"
                           yFract="0.98969441"
                           z3="2.78494"
                           zFract="0.33656789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80685"
                           xFract="0.54380846"
                           y3="1.45861"
                           yFract="0.16501544"
                           z3="4.0536"
                           zFract="0.48988905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11046"
                           xFract="0.3518925"
                           y3="8.74631"
                           yFract="0.98948738"
                           z3="5.77836"
                           zFract="0.69833118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39379"
                           xFract="0.49707817"
                           y3="1.46954"
                           yFract="0.16625197"
                           z3="6.81999"
                           zFract="0.82421512"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97571"
                           xFract="0.33664797"
                           y3="2.91529"
                           yFract="0.32981253"
                           z3="8.16384"
                           zFract="0.9866232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16406"
                           xFract="0.47108836"
                           y3="4.59028"
                           yFract="0.51930747"
                           z3="1.24349"
                           zFract="0.15027929"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27005"
                           xFract="0.36994724"
                           y3="2.92615"
                           yFract="0.33104115"
                           z3="2.67034"
                           zFract="0.32271816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10779"
                           xFract="0.46472242"
                           y3="4.75876"
                           yFract="0.53836795"
                           z3="4.08125"
                           zFract="0.49323063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21669"
                           xFract="0.36391051"
                           y3="2.89308"
                           yFract="0.32729987"
                           z3="5.45353"
                           zFract="0.65907456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33182"
                           xFract="0.49006738"
                           y3="4.54912"
                           yFract="0.51465096"
                           z3="7.01167"
                           zFract="0.84738019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85964"
                           xFract="0.32351674"
                           y3="6.05296"
                           yFract="0.68478336"
                           z3="8.17737"
                           zFract="0.98825834"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.58807"
                           xFract="0.51905745"
                           y3="7.31233"
                           yFract="0.82725838"
                           z3="1.37073"
                           zFract="0.16565661"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60974"
                           xFract="0.29524506"
                           y3="5.78651"
                           yFract="0.65463934"
                           z3="2.6573"
                           zFract="0.32114224"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31624"
                           xFract="0.48830478"
                           y3="7.12227"
                           yFract="0.80575652"
                           z3="4.05084"
                           zFract="0.48955549"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66673"
                           xFract="0.30169245"
                           y3="6.2926"
                           yFract="0.71189431"
                           z3="5.78807"
                           zFract="0.69950466"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58608"
                           xFract="0.51883232"
                           y3="7.20017"
                           yFract="0.8145695"
                           z3="6.97737"
                           zFract="0.84323494"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95287"
                           xFract="0.67345998"
                           y3="0.00252"
                           yFract="0.00028509"
                           z3="8.09468"
                           zFract="0.97826502"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34537"
                           xFract="0.83099626"
                           y3="1.65601"
                           yFract="0.18734769"
                           z3="1.74311"
                           zFract="0.21065978"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86109"
                           xFract="0.66307672"
                           y3="8.70614"
                           yFract="0.98494287"
                           z3="2.80495"
                           zFract="0.33898616"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15507"
                           xFract="0.80946725"
                           y3="1.61278"
                           yFract="0.182457"
                           z3="4.31853"
                           zFract="0.52190659"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94432"
                           xFract="0.6724927"
                           y3="8.69372"
                           yFract="0.98353777"
                           z3="5.5700"
                           zFract="0.67315029"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09739"
                           xFract="0.80294179"
                           y3="1.53387"
                           yFract="0.17352975"
                           z3="6.77891"
                           zFract="0.81925049"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66119"
                           xFract="0.64046164"
                           y3="2.92893"
                           yFract="0.33135565"
                           z3="0.0486"
                           zFract="0.00587345"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.5164"
                           xFract="0.85034522"
                           y3="4.23974"
                           yFract="0.47965019"
                           z3="1.29825"
                           zFract="0.15689719"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.99071"
                           xFract="0.67774089"
                           y3="3.21983"
                           yFract="0.36426575"
                           z3="2.79901"
                           zFract="0.33826829"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3487"
                           xFract="0.83137299"
                           y3="4.33035"
                           yFract="0.48990108"
                           z3="4.19546"
                           zFract="0.50703323"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.5867"
                           xFract="0.63203444"
                           y3="3.20913"
                           yFract="0.36305524"
                           z3="5.26576"
                           zFract="0.63638202"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25206"
                           xFract="0.82043992"
                           y3="4.15952"
                           yFract="0.47057474"
                           z3="6.96373"
                           zFract="0.84158651"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.27743"
                           xFract="0.71017809"
                           y3="5.9348"
                           yFract="0.67141568"
                           z3="0.00512"
                           zFract="0.00061877"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40312"
                           xFract="0.83752963"
                           y3="7.54572"
                           yFract="0.85366225"
                           z3="1.34328"
                           zFract="0.16233919"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.81961"
                           xFract="0.65838401"
                           y3="5.68772"
                           yFract="0.64346303"
                           z3="2.63362"
                           zFract="0.31828044"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14552"
                           xFract="0.80838684"
                           y3="7.19821"
                           yFract="0.81434776"
                           z3="4.12435"
                           zFract="0.49843939"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.96387"
                           xFract="0.67470443"
                           y3="5.65457"
                           yFract="0.63971271"
                           z3="5.6870"
                           zFract="0.68729007"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49011"
                           xFract="0.84737099"
                           y3="7.40913"
                           yFract="0.83820956"
                           z3="6.87357"
                           zFract="0.83069041"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a52" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3s4;s5;s6;s2;s2s4;s9;;s7s10;s7s12;;;s14;s10s12s13s16;s13s17;s14;;s16s19;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s33;s10s12s16s17s18s23s31s34;s23s30s31s35;s24;s1;s32s34;s11s22s38;s36;s11s37s40;s20s26;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s45s46;s11s42s47;s32s44;s15s39s49;s26s28s32s34s44s45s46s49;s15s39s41s51;s28s30s36s46s47s48s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.879">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.56644"
                           xFract="0.96913833"
                           y3="0.36356"
                           yFract="0.04113026"
                           z3="0.11336"
                           zFract="0.01369988"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.57823"
                           xFract="0.17854829"
                           y3="1.72142"
                           yFract="0.19474766"
                           z3="1.45113"
                           zFract="0.17537317"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.04306"
                           xFract="0.00487146"
                           y3="0.07567"
                           yFract="0.0085607"
                           z3="2.74449"
                           zFract="0.33167939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71244"
                           xFract="0.19373173"
                           y3="1.48495"
                           yFract="0.16799534"
                           z3="4.32532"
                           zFract="0.52272718"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01682"
                           xFract="0.00190288"
                           y3="0.07035"
                           yFract="0.00795883"
                           z3="5.25911"
                           zFract="0.63557835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48493"
                           xFract="0.16799307"
                           y3="1.36732"
                           yFract="0.15468762"
                           z3="7.05628"
                           zFract="0.85277144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16038"
                           xFract="0.01814411"
                           y3="2.98462"
                           yFract="0.33765597"
                           z3="8.10542"
                           zFract="0.97956298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51227"
                           xFract="0.1710861"
                           y3="4.28949"
                           yFract="0.4852785"
                           z3="1.36545"
                           zFract="0.1650185"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0871"
                           xFract="0.0098538"
                           y3="2.80219"
                           yFract="0.31701731"
                           z3="3.11302"
                           zFract="0.37621729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68409"
                           xFract="0.19052444"
                           y3="4.42274"
                           yFract="0.50035334"
                           z3="4.32843"
                           zFract="0.52310303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76142"
                           xFract="0.9911968"
                           y3="2.90759"
                           yFract="0.32894142"
                           z3="5.60423"
                           zFract="0.67728708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76236"
                           xFract="0.19937928"
                           y3="4.27605"
                           yFract="0.48375801"
                           z3="6.67336"
                           zFract="0.80649447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05493"
                           xFract="0.00621434"
                           y3="5.63769"
                           yFract="0.63780304"
                           z3="8.0155"
                           zFract="0.96869589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12232"
                           xFract="0.12697029"
                           y3="7.49063"
                           yFract="0.84742981"
                           z3="1.29608"
                           zFract="0.15663494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.80297"
                           xFract="0.99589744"
                           y3="5.76201"
                           yFract="0.65186761"
                           z3="2.68844"
                           zFract="0.32490559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.40024"
                           xFract="0.15841193"
                           y3="7.36506"
                           yFract="0.83322383"
                           z3="3.91057"
                           zFract="0.47260347"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1038"
                           xFract="0.0117431"
                           y3="5.91992"
                           yFract="0.66973228"
                           z3="5.35577"
                           zFract="0.64725998"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2258"
                           xFract="0.13867718"
                           y3="7.61852"
                           yFract="0.86189826"
                           z3="7.05266"
                           zFract="0.85233395"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93668"
                           xFract="0.33223243"
                           y3="8.61754"
                           yFract="0.97491937"
                           z3="0.13188"
                           zFract="0.01593807"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54374"
                           xFract="0.51404231"
                           y3="1.3331"
                           yFract="0.15081624"
                           z3="1.30941"
                           zFract="0.15824591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03094"
                           xFract="0.34289625"
                           y3="8.75637"
                           yFract="0.99062549"
                           z3="2.77479"
                           zFract="0.33534124"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80566"
                           xFract="0.54367384"
                           y3="1.47271"
                           yFract="0.1666106"
                           z3="4.05354"
                           zFract="0.4898818"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11023"
                           xFract="0.35186648"
                           y3="8.75047"
                           yFract="0.98995801"
                           z3="5.78341"
                           zFract="0.69894149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39451"
                           xFract="0.49715962"
                           y3="1.47511"
                           yFract="0.16688212"
                           z3="6.82341"
                           zFract="0.82462844"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97089"
                           xFract="0.33610267"
                           y3="2.91825"
                           yFract="0.3301474"
                           z3="8.16249"
                           zFract="0.98646005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16299"
                           xFract="0.47096731"
                           y3="4.5781"
                           yFract="0.51792952"
                           z3="1.23667"
                           zFract="0.14945507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27423"
                           xFract="0.37042013"
                           y3="2.92251"
                           yFract="0.33062935"
                           z3="2.68106"
                           zFract="0.3240137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09952"
                           xFract="0.46378682"
                           y3="4.75175"
                           yFract="0.53757489"
                           z3="4.09845"
                           zFract="0.4953093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22489"
                           xFract="0.3648382"
                           y3="2.87744"
                           yFract="0.32553049"
                           z3="5.45485"
                           zFract="0.65923408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33154"
                           xFract="0.4900357"
                           y3="4.54871"
                           yFract="0.51460458"
                           z3="7.00505"
                           zFract="0.84658015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86356"
                           xFract="0.32396022"
                           y3="6.06958"
                           yFract="0.68666361"
                           z3="8.18314"
                           zFract="0.98895566"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.57516"
                           xFract="0.51759692"
                           y3="7.31941"
                           yFract="0.82805936"
                           z3="1.37357"
                           zFract="0.16599983"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60664"
                           xFract="0.29489435"
                           y3="5.78235"
                           yFract="0.65416871"
                           z3="2.66698"
                           zFract="0.32231209"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31452"
                           xFract="0.4881102"
                           y3="7.11952"
                           yFract="0.8054454"
                           z3="4.06349"
                           zFract="0.49108428"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67577"
                           xFract="0.30271516"
                           y3="6.29481"
                           yFract="0.71214433"
                           z3="5.78647"
                           zFract="0.6993113"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59457"
                           xFract="0.51979281"
                           y3="7.19134"
                           yFract="0.81357054"
                           z3="6.98132"
                           zFract="0.84371231"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94801"
                           xFract="0.67291016"
                           y3="0.00501"
                           yFract="0.00056679"
                           z3="8.10729"
                           zFract="0.97978897"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35033"
                           xFract="0.8315574"
                           y3="1.66707"
                           yFract="0.18859893"
                           z3="1.73055"
                           zFract="0.20914187"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85586"
                           xFract="0.66248504"
                           y3="8.71639"
                           yFract="0.98610247"
                           z3="2.80558"
                           zFract="0.33906229"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.13927"
                           xFract="0.80767976"
                           y3="1.60846"
                           yFract="0.18196827"
                           z3="4.30922"
                           zFract="0.52078145"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9490"
                           xFract="0.67302216"
                           y3="8.6768"
                           yFract="0.98162358"
                           z3="5.5649"
                           zFract="0.67253394"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.11063"
                           xFract="0.80443966"
                           y3="1.53527"
                           yFract="0.17368814"
                           z3="6.78428"
                           zFract="0.81989947"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66952"
                           xFract="0.64140403"
                           y3="2.92199"
                           yFract="0.33057052"
                           z3="0.04729"
                           zFract="0.00571513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52552"
                           xFract="0.85137699"
                           y3="4.23458"
                           yFract="0.47906643"
                           z3="1.29285"
                           zFract="0.15624459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.98426"
                           xFract="0.67701119"
                           y3="3.22939"
                           yFract="0.36534729"
                           z3="2.78756"
                           zFract="0.33688453"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33568"
                           xFract="0.82990001"
                           y3="4.32129"
                           yFract="0.4888761"
                           z3="4.18343"
                           zFract="0.50557937"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58743"
                           xFract="0.63211703"
                           y3="3.22091"
                           yFract="0.36438793"
                           z3="5.26469"
                           zFract="0.63625271"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.24511"
                           xFract="0.81965365"
                           y3="4.16082"
                           yFract="0.47072181"
                           z3="6.97692"
                           zFract="0.84318056"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.27334"
                           xFract="0.70971538"
                           y3="5.94447"
                           yFract="0.67250967"
                           z3="8.26428"
                           zFract="0.99876166"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40017"
                           xFract="0.83719589"
                           y3="7.53639"
                           yFract="0.85260673"
                           z3="1.33564"
                           zFract="0.16141588"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.83492"
                           xFract="0.66011606"
                           y3="5.69316"
                           yFract="0.64407847"
                           z3="2.64846"
                           zFract="0.3200739"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.14841"
                           xFract="0.80871379"
                           y3="7.19968"
                           yFract="0.81451406"
                           z3="4.12283"
                           zFract="0.49825569"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95531"
                           xFract="0.67373602"
                           y3="5.65164"
                           yFract="0.63938123"
                           z3="5.67841"
                           zFract="0.68625194"/>
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                           id="a54"
                           x3="7.49206"
                           xFract="0.84759159"
                           y3="7.41673"
                           yFract="0.83906936"
                           z3="6.89121"
                           zFract="0.83282226"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3s4;s5;s6;s2;s2s4;s9;;s7s10;s7s12;;;s14;s10s12s13s16;s13s17;s14;;s16s19;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s33;s10s12s16s17s18s23s31s34;s23s30s31s35;s24;s1;s32s34;s11s22s38;s36;s11s37s40;s20s26s38;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s45s46;s11s42s47;s36s48;s15s39;s26s28s32s34s44s45s46;s15s39s41s51;s28s30s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.880">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57182"
                           xFract="0.96974698"
                           y3="0.36152"
                           yFract="0.04089947"
                           z3="0.12017"
                           zFract="0.01452289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59174"
                           xFract="0.1800767"
                           y3="1.72422"
                           yFract="0.19506442"
                           z3="1.45106"
                           zFract="0.17536471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03319"
                           xFract="0.00375485"
                           y3="0.07102"
                           yFract="0.00803463"
                           z3="2.74466"
                           zFract="0.33169994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69706"
                           xFract="0.19199176"
                           y3="1.48635"
                           yFract="0.16815372"
                           z3="4.32373"
                           zFract="0.52253502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02624"
                           xFract="0.00296858"
                           y3="0.06738"
                           yFract="0.00762283"
                           z3="5.26221"
                           zFract="0.63595299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48505"
                           xFract="0.16800665"
                           y3="1.36727"
                           yFract="0.15468196"
                           z3="7.06953"
                           zFract="0.85437274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17002"
                           xFract="0.0192347"
                           y3="2.98276"
                           yFract="0.33744555"
                           z3="8.08052"
                           zFract="0.97655374"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50669"
                           xFract="0.17045483"
                           y3="4.26946"
                           yFract="0.48301247"
                           z3="1.35971"
                           zFract="0.16432481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07528"
                           xFract="0.00851658"
                           y3="2.79988"
                           yFract="0.31675597"
                           z3="3.10498"
                           zFract="0.37524563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67964"
                           xFract="0.190021"
                           y3="4.41799"
                           yFract="0.49981596"
                           z3="4.33642"
                           zFract="0.52406865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76325"
                           xFract="0.99140384"
                           y3="2.9027"
                           yFract="0.3283882"
                           z3="5.60879"
                           zFract="0.67783817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78192"
                           xFract="0.20159214"
                           y3="4.28347"
                           yFract="0.48459745"
                           z3="6.67078"
                           zFract="0.80618267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04317"
                           xFract="0.00488391"
                           y3="5.64066"
                           yFract="0.63813904"
                           z3="8.01051"
                           zFract="0.96809284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1188"
                           xFract="0.12657206"
                           y3="7.49763"
                           yFract="0.84822174"
                           z3="1.29876"
                           zFract="0.15695883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81071"
                           xFract="0.99677308"
                           y3="5.74389"
                           yFract="0.64981766"
                           z3="2.68049"
                           zFract="0.32394481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.39296"
                           xFract="0.15758832"
                           y3="7.35875"
                           yFract="0.83250997"
                           z3="3.89963"
                           zFract="0.47128134"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0974"
                           xFract="0.01101905"
                           y3="5.92067"
                           yFract="0.66981713"
                           z3="5.35697"
                           zFract="0.64740501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22506"
                           xFract="0.13859347"
                           y3="7.61599"
                           yFract="0.86161204"
                           z3="7.06819"
                           zFract="0.85421079"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94319"
                           xFract="0.33296892"
                           y3="8.62871"
                           yFract="0.97618306"
                           z3="0.13651"
                           zFract="0.01649762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54675"
                           xFract="0.51438284"
                           y3="1.3453"
                           yFract="0.15219645"
                           z3="1.29862"
                           zFract="0.15694191"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03401"
                           xFract="0.34324356"
                           y3="8.76528"
                           yFract="0.99163349"
                           z3="2.76428"
                           zFract="0.33407107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.80155"
                           xFract="0.54320887"
                           y3="1.48591"
                           yFract="0.16810394"
                           z3="4.05345"
                           zFract="0.48987092"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10921"
                           xFract="0.35175109"
                           y3="8.75413"
                           yFract="0.99037207"
                           z3="5.78685"
                           zFract="0.69935722"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39665"
                           xFract="0.49740173"
                           y3="1.48033"
                           yFract="0.16747267"
                           z3="6.82788"
                           zFract="0.82516865"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9666"
                           xFract="0.33561734"
                           y3="2.92067"
                           yFract="0.33042118"
                           z3="8.16195"
                           zFract="0.98639479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1632"
                           xFract="0.47099106"
                           y3="4.56601"
                           yFract="0.51656176"
                           z3="1.22993"
                           zFract="0.14864053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27779"
                           xFract="0.37082288"
                           y3="2.91856"
                           yFract="0.33018248"
                           z3="2.69268"
                           zFract="0.32541801"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09219"
                           xFract="0.46295756"
                           y3="4.74404"
                           yFract="0.53670265"
                           z3="4.1165"
                           zFract="0.49749069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23243"
                           xFract="0.36569121"
                           y3="2.8618"
                           yFract="0.3237611"
                           z3="5.45578"
                           zFract="0.65934648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33141"
                           xFract="0.490021"
                           y3="4.54845"
                           yFract="0.51457516"
                           z3="6.99804"
                           zFract="0.84573297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86612"
                           xFract="0.32424983"
                           y3="6.08631"
                           yFract="0.68855631"
                           z3="8.1901"
                           zFract="0.9897968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.56177"
                           xFract="0.51608208"
                           y3="7.32596"
                           yFract="0.82880037"
                           z3="1.37609"
                           zFract="0.16630438"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60433"
                           xFract="0.29463301"
                           y3="5.78036"
                           yFract="0.65394358"
                           z3="2.67569"
                           zFract="0.32336472"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3133"
                           xFract="0.48797218"
                           y3="7.11768"
                           yFract="0.80523724"
                           z3="4.07672"
                           zFract="0.49268317"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68546"
                           xFract="0.30381141"
                           y3="6.29634"
                           yFract="0.71231742"
                           z3="5.78336"
                           zFract="0.69893545"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60321"
                           xFract="0.52077027"
                           y3="7.18276"
                           yFract="0.81259987"
                           z3="6.98526"
                           zFract="0.84418847"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94289"
                           xFract="0.67233092"
                           y3="0.00746"
                           yFract="0.00084396"
                           z3="8.12118"
                           zFract="0.98146762"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35473"
                           xFract="0.83205518"
                           y3="1.67766"
                           yFract="0.189797"
                           z3="1.71656"
                           zFract="0.20745114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85127"
                           xFract="0.66196577"
                           y3="8.72654"
                           yFract="0.98725076"
                           z3="2.80597"
                           zFract="0.33910943"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1245"
                           xFract="0.8060088"
                           y3="1.60344"
                           yFract="0.18140034"
                           z3="4.29914"
                           zFract="0.51956325"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95261"
                           xFract="0.67343056"
                           y3="8.6598"
                           yFract="0.97970033"
                           z3="5.55911"
                           zFract="0.6718342"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12455"
                           xFract="0.80601446"
                           y3="1.53769"
                           yFract="0.17396192"
                           z3="6.78969"
                           zFract="0.82055328"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6786"
                           xFract="0.64243127"
                           y3="2.91556"
                           yFract="0.32984308"
                           z3="0.04627"
                           zFract="0.00559186"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53478"
                           xFract="0.85242459"
                           y3="4.2295"
                           yFract="0.47849172"
                           z3="1.28751"
                           zFract="0.15559923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.97509"
                           xFract="0.67597377"
                           y3="3.23836"
                           yFract="0.36636208"
                           z3="2.77492"
                           zFract="0.33535695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32449"
                           xFract="0.82863407"
                           y3="4.31392"
                           yFract="0.48804232"
                           z3="4.17184"
                           zFract="0.50417869"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58873"
                           xFract="0.6322641"
                           y3="3.2330"
                           yFract="0.3657557"
                           z3="5.2657"
                           zFract="0.63637477"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.23823"
                           xFract="0.8188753"
                           y3="4.16209"
                           yFract="0.47086549"
                           z3="6.98963"
                           zFract="0.84471659"/>
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                           id="a49"
                           x3="6.26793"
                           xFract="0.70910334"
                           y3="5.95324"
                           yFract="0.67350184"
                           z3="8.24954"
                           zFract="0.99698029"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39732"
                           xFract="0.83687347"
                           y3="7.52606"
                           yFract="0.85143808"
                           z3="1.32869"
                           zFract="0.16057595"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85129"
                           xFract="0.66196803"
                           y3="5.69909"
                           yFract="0.64474934"
                           z3="2.66321"
                           zFract="0.32185648"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.15251"
                           xFract="0.80917763"
                           y3="7.20083"
                           yFract="0.81464417"
                           z3="4.12111"
                           zFract="0.49804782"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.94677"
                           xFract="0.67276987"
                           y3="5.65013"
                           yFract="0.6392104"
                           z3="5.66886"
                           zFract="0.6850978"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49498"
                           xFract="0.84792194"
                           y3="7.42431"
                           yFract="0.8399269"
                           z3="6.90826"
                           zFract="0.8348828"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3s4;s5;s6;s2;s2s4;s9;;s7s10;s7s12;;;s14;s10s13s16;s13s17;s14;;s16s19;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s33;s10s12s16s17s18s23s28s31s34;s23s30s31s35;s24;s1;s32s34;s11s22s38;s36;s11s37s40;s20s26s38;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s45s46;s11s42s47;s36s48;s15s39;s26s28s32s34s44s45s46;s15s39s41s51;s28s30s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.881">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57775"
                           xFract="0.97041785"
                           y3="0.3596"
                           yFract="0.04068226"
                           z3="0.12669"
                           zFract="0.01531085"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60483"
                           xFract="0.1815576"
                           y3="1.72555"
                           yFract="0.19521489"
                           z3="1.45113"
                           zFract="0.17537317"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02253"
                           xFract="0.00254886"
                           y3="0.06777"
                           yFract="0.00766695"
                           z3="2.74574"
                           zFract="0.33183046"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68188"
                           xFract="0.19027442"
                           y3="1.48737"
                           yFract="0.16826912"
                           z3="4.32142"
                           zFract="0.52225585"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03494"
                           xFract="0.00395283"
                           y3="0.06419"
                           yFract="0.00726194"
                           z3="5.26624"
                           zFract="0.63644003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4858"
                           xFract="0.1680915"
                           y3="1.36666"
                           yFract="0.15461295"
                           z3="7.08131"
                           zFract="0.85579638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17902"
                           xFract="0.02025289"
                           y3="2.98058"
                           yFract="0.33719892"
                           z3="8.05624"
                           zFract="0.97361944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50051"
                           xFract="0.16975567"
                           y3="4.24898"
                           yFract="0.48069553"
                           z3="1.35359"
                           zFract="0.16358519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06404"
                           xFract="0.00724497"
                           y3="2.79845"
                           yFract="0.31659419"
                           z3="3.09635"
                           zFract="0.37420267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67416"
                           xFract="0.18940104"
                           y3="4.41227"
                           yFract="0.49916885"
                           z3="4.34339"
                           zFract="0.52491099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76627"
                           xFract="0.99174549"
                           y3="2.89765"
                           yFract="0.32781689"
                           z3="5.61304"
                           zFract="0.67835179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8002"
                           xFract="0.20366019"
                           y3="4.29144"
                           yFract="0.48549911"
                           z3="6.66929"
                           zFract="0.8060026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03185"
                           xFract="0.00360325"
                           y3="5.64398"
                           yFract="0.63851464"
                           z3="8.00601"
                           zFract="0.967549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11618"
                           xFract="0.12627565"
                           y3="7.50347"
                           yFract="0.84888243"
                           z3="1.30114"
                           zFract="0.15724646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.81827"
                           xFract="0.99762836"
                           y3="5.72583"
                           yFract="0.64777449"
                           z3="2.67283"
                           zFract="0.32301908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.38601"
                           xFract="0.15680206"
                           y3="7.35289"
                           yFract="0.83184701"
                           z3="3.88965"
                           zFract="0.47007523"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09031"
                           xFract="0.01021695"
                           y3="5.92129"
                           yFract="0.66988727"
                           z3="5.35915"
                           zFract="0.64766847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2234"
                           xFract="0.13840567"
                           y3="7.61372"
                           yFract="0.86135523"
                           z3="7.08343"
                           zFract="0.85605259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95024"
                           xFract="0.3337665"
                           y3="8.64101"
                           yFract="0.97757458"
                           z3="0.14097"
                           zFract="0.01703662"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54906"
                           xFract="0.51464417"
                           y3="1.35725"
                           yFract="0.15354838"
                           z3="1.28853"
                           zFract="0.1557225"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03694"
                           xFract="0.34357504"
                           y3="8.77484"
                           yFract="0.99271504"
                           z3="2.75352"
                           zFract="0.3327707"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.79455"
                           xFract="0.54241694"
                           y3="1.49811"
                           yFract="0.16948415"
                           z3="4.05335"
                           zFract="0.48985884"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10743"
                           xFract="0.35154971"
                           y3="8.7573"
                           yFract="0.9907307"
                           z3="5.78874"
                           zFract="0.69958563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40031"
                           xFract="0.49781579"
                           y3="1.48508"
                           yFract="0.16801004"
                           z3="6.83342"
                           zFract="0.82583817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96292"
                           xFract="0.33520101"
                           y3="2.92253"
                           yFract="0.33063161"
                           z3="8.16216"
                           zFract="0.98642017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16469"
                           xFract="0.47115963"
                           y3="4.55413"
                           yFract="0.51521775"
                           z3="1.22337"
                           zFract="0.14784773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28072"
                           xFract="0.37115435"
                           y3="2.91436"
                           yFract="0.32970732"
                           z3="2.70518"
                           zFract="0.32692867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08579"
                           xFract="0.46223352"
                           y3="4.73578"
                           yFract="0.53576817"
                           z3="4.13525"
                           zFract="0.49975668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23912"
                           xFract="0.36644806"
                           y3="2.84621"
                           yFract="0.32199738"
                           z3="5.45627"
                           zFract="0.65940569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3314"
                           xFract="0.49001986"
                           y3="4.54835"
                           yFract="0.51456385"
                           z3="6.99074"
                           zFract="0.84485074"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86735"
                           xFract="0.32438899"
                           y3="6.10299"
                           yFract="0.69044335"
                           z3="8.19824"
                           zFract="0.99078054"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.54805"
                           xFract="0.51452991"
                           y3="7.33185"
                           yFract="0.82946672"
                           z3="1.37841"
                           zFract="0.16658476"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60284"
                           xFract="0.29446445"
                           y3="5.78032"
                           yFract="0.65393905"
                           z3="2.68328"
                           zFract="0.32428199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31259"
                           xFract="0.48789185"
                           y3="7.11677"
                           yFract="0.80513429"
                           z3="4.09041"
                           zFract="0.49433764"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69567"
                           xFract="0.30496649"
                           y3="6.29729"
                           yFract="0.7124249"
                           z3="5.77881"
                           zFract="0.69838557"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6119"
                           xFract="0.52175339"
                           y3="7.17458"
                           yFract="0.81167445"
                           z3="6.98915"
                           zFract="0.84465859"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93757"
                           xFract="0.67172906"
                           y3="0.00992"
                           yFract="0.00112227"
                           z3="8.13619"
                           zFract="0.98328162"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.3585"
                           xFract="0.83248169"
                           y3="1.68773"
                           yFract="0.19093624"
                           z3="1.70116"
                           zFract="0.20559001"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84735"
                           xFract="0.66152229"
                           y3="8.73651"
                           yFract="0.98837869"
                           z3="2.80608"
                           zFract="0.33912272"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11091"
                           xFract="0.80447134"
                           y3="1.59776"
                           yFract="0.18075775"
                           z3="4.28841"
                           zFract="0.5182665"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95514"
                           xFract="0.67371679"
                           y3="8.64291"
                           yFract="0.97778953"
                           z3="5.55275"
                           zFract="0.67106557"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13901"
                           xFract="0.80765035"
                           y3="1.54095"
                           yFract="0.17433073"
                           z3="6.79507"
                           zFract="0.82120347"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68841"
                           xFract="0.64354109"
                           y3="2.90972"
                           yFract="0.32918239"
                           z3="0.04548"
                           zFract="0.00549639"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54412"
                           xFract="0.85348124"
                           y3="4.22453"
                           yFract="0.47792945"
                           z3="1.28217"
                           zFract="0.15495388"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.96315"
                           xFract="0.67462297"
                           y3="3.24664"
                           yFract="0.36729882"
                           z3="2.76101"
                           zFract="0.33367588"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.31533"
                           xFract="0.82759778"
                           y3="4.30828"
                           yFract="0.48740425"
                           z3="4.16082"
                           zFract="0.50284689"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59064"
                           xFract="0.63248018"
                           y3="3.24524"
                           yFract="0.36714043"
                           z3="5.26883"
                           zFract="0.63675304"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.23143"
                           xFract="0.818106"
                           y3="4.16335"
                           yFract="0.47100803"
                           z3="7.00168"
                           zFract="0.84617287"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.26117"
                           xFract="0.70833857"
                           y3="5.96097"
                           yFract="0.67437635"
                           z3="8.23561"
                           zFract="0.99529681"/>
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                           id="a50"
                           x3="7.39457"
                           xFract="0.83656236"
                           y3="7.51476"
                           yFract="0.85015969"
                           z3="1.3225"
                           zFract="0.15982787"/>
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                           x3="5.86846"
                           xFract="0.66391051"
                           y3="5.7055"
                           yFract="0.64547452"
                           z3="2.67772"
                           zFract="0.32361005"/>
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                           id="a52"
                           x3="7.15789"
                           xFract="0.80978628"
                           y3="7.20167"
                           yFract="0.8147392"
                           z3="4.11914"
                           zFract="0.49780974"/>
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                           id="a53"
                           x3="5.93842"
                           xFract="0.67182522"
                           y3="5.65009"
                           yFract="0.63920588"
                           z3="5.65836"
                           zFract="0.68382884"/>
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                           id="a54"
                           x3="7.49888"
                           xFract="0.84836315"
                           y3="7.43195"
                           yFract="0.84079123"
                           z3="6.92459"
                           zFract="0.83685633"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3s4;s5;s6;s2;s2s4s8;s9;;s7s10;s7s12;;;s14;s10s13s16;s13s17;s14;;s16s19;;s18;;s6s12s24;s8;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s16s26s28;s21s23s28s33;s10s12s16s17s18s23s28s30s31s34;s23s30s31s35;s24;s1;s32s34;s11s22s38;s34s36;s11s37s40;s20s26s38;s15s38s43;s22s38s40s44;s11s15s45;s22s24s28s29s30s40s45s46;s11s42s47;s36s48;s15s39;s26s28s32s34s44s45s46;s15s39s41s51;s28s30s36s46s47s48s49s52;s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.882">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58419"
                           xFract="0.97114642"
                           y3="0.35782"
                           yFract="0.04048089"
                           z3="0.13294"
                           zFract="0.01606618"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.61739"
                           xFract="0.18297854"
                           y3="1.72538"
                           yFract="0.19519566"
                           z3="1.45139"
                           zFract="0.17540459"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01102"
                           xFract="0.00124671"
                           y3="0.06597"
                           yFract="0.00746332"
                           z3="2.74772"
                           zFract="0.33206975"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66696"
                           xFract="0.18858649"
                           y3="1.48804"
                           yFract="0.16834491"
                           z3="4.31839"
                           zFract="0.52188967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04284"
                           xFract="0.00484657"
                           y3="0.06075"
                           yFract="0.00687277"
                           z3="5.27122"
                           zFract="0.63704188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48727"
                           xFract="0.1682578"
                           y3="1.36535"
                           yFract="0.15446475"
                           z3="7.0915"
                           zFract="0.85702787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18732"
                           xFract="0.02119188"
                           y3="2.97819"
                           yFract="0.33692854"
                           z3="8.03277"
                           zFract="0.97078302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49384"
                           xFract="0.16900108"
                           y3="4.22828"
                           yFract="0.47835369"
                           z3="1.34721"
                           zFract="0.16281415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05346"
                           xFract="0.00604804"
                           y3="2.7979"
                           yFract="0.31653197"
                           z3="3.08719"
                           zFract="0.37309566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66762"
                           xFract="0.18866115"
                           y3="4.40556"
                           yFract="0.49840973"
                           z3="4.34926"
                           zFract="0.5256204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77038"
                           xFract="0.99221047"
                           y3="2.89249"
                           yFract="0.32723312"
                           z3="5.61681"
                           zFract="0.67880741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81713"
                           xFract="0.20557552"
                           y3="4.29997"
                           yFract="0.48646413"
                           z3="6.6689"
                           zFract="0.80595547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02106"
                           xFract="0.00238256"
                           y3="5.64762"
                           yFract="0.63892644"
                           z3="8.00205"
                           zFract="0.96707042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11451"
                           xFract="0.12608672"
                           y3="7.50812"
                           yFract="0.84940849"
                           z3="1.30325"
                           zFract="0.15750146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.82565"
                           xFract="0.99846327"
                           y3="5.70789"
                           yFract="0.64574491"
                           z3="2.66551"
                           zFract="0.32213444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37942"
                           xFract="0.15605652"
                           y3="7.34751"
                           yFract="0.83123836"
                           z3="3.88068"
                           zFract="0.46899118"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08256"
                           xFract="0.00934018"
                           y3="5.9218"
                           yFract="0.66994497"
                           z3="5.3623"
                           zFract="0.64804915"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22092"
                           xFract="0.1381251"
                           y3="7.61171"
                           yFract="0.86112783"
                           z3="7.09826"
                           zFract="0.85784484"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95775"
                           xFract="0.33461612"
                           y3="8.65438"
                           yFract="0.97908716"
                           z3="0.14518"
                           zFract="0.01754541"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55059"
                           xFract="0.51481726"
                           y3="1.36895"
                           yFract="0.15487203"
                           z3="1.27926"
                           zFract="0.1546022"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03973"
                           xFract="0.34389068"
                           y3="8.78498"
                           yFract="0.99386219"
                           z3="2.74266"
                           zFract="0.33145823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.78473"
                           xFract="0.54130599"
                           y3="1.50923"
                           yFract="0.17074218"
                           z3="4.05328"
                           zFract="0.48985038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10489"
                           xFract="0.35126236"
                           y3="8.75999"
                           yFract="0.99103503"
                           z3="5.78911"
                           zFract="0.69963035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40556"
                           xFract="0.49840973"
                           y3="1.48922"
                           yFract="0.16847841"
                           z3="6.84002"
                           zFract="0.8266358"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95994"
                           xFract="0.33486388"
                           y3="2.92383"
                           yFract="0.33077868"
                           z3="8.16306"
                           zFract="0.98652894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16744"
                           xFract="0.47147074"
                           y3="4.5426"
                           yFract="0.51391334"
                           z3="1.21707"
                           zFract="0.14708636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28296"
                           xFract="0.37140777"
                           y3="2.90999"
                           yFract="0.32921293"
                           z3="2.7185"
                           zFract="0.32853843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08028"
                           xFract="0.46161016"
                           y3="4.72713"
                           yFract="0.53478958"
                           z3="4.15456"
                           zFract="0.50209035"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24478"
                           xFract="0.36708839"
                           y3="2.83072"
                           yFract="0.32024496"
                           z3="5.45631"
                           zFract="0.65941053"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33145"
                           xFract="0.49002552"
                           y3="4.5484"
                           yFract="0.5145695"
                           z3="6.98327"
                           zFract="0.84394797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86728"
                           xFract="0.32438107"
                           y3="6.1195"
                           yFract="0.69231116"
                           z3="8.20754"
                           zFract="0.99190447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.53416"
                           xFract="0.5129585"
                           y3="7.33696"
                           yFract="0.83004482"
                           z3="1.38063"
                           zFract="0.16685305"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60219"
                           xFract="0.29439091"
                           y3="5.78198"
                           yFract="0.65412685"
                           z3="2.68962"
                           zFract="0.3250482"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3124"
                           xFract="0.48787036"
                           y3="7.11683"
                           yFract="0.80514108"
                           z3="4.10443"
                           zFract="0.496032"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70626"
                           xFract="0.30616456"
                           y3="6.29777"
                           yFract="0.7124792"
                           z3="5.77292"
                           zFract="0.69767374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62054"
                           xFract="0.52273085"
                           y3="7.16695"
                           yFract="0.81081125"
                           z3="6.99292"
                           zFract="0.8451142"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93213"
                           xFract="0.67111362"
                           y3="0.0124"
                           yFract="0.00140284"
                           z3="8.15217"
                           zFract="0.98521285"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36155"
                           xFract="0.83282674"
                           y3="1.69724"
                           yFract="0.19201212"
                           z3="1.68438"
                           zFract="0.2035621"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8441"
                           xFract="0.66115461"
                           y3="8.74621"
                           yFract="0.98947607"
                           z3="2.80586"
                           zFract="0.33909613"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0986"
                           xFract="0.80307868"
                           y3="1.59147"
                           yFract="0.18004615"
                           z3="4.27714"
                           zFract="0.51690449"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9566"
                           xFract="0.67388196"
                           y3="8.6263"
                           yFract="0.97591041"
                           z3="5.54594"
                           zFract="0.67024257"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15388"
                           xFract="0.80933262"
                           y3="1.54486"
                           yFract="0.17477307"
                           z3="6.80036"
                           zFract="0.82184278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69896"
                           xFract="0.64473464"
                           y3="2.90455"
                           yFract="0.3285975"
                           z3="0.0449"
                           zFract="0.00542629"/>
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                           xFract="0.85454242"
                           y3="4.21966"
                           yFract="0.4773785"
                           z3="1.27681"
                           zFract="0.15430611"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.94846"
                           xFract="0.67296107"
                           y3="3.25415"
                           yFract="0.36814844"
                           z3="2.74582"
                           zFract="0.33184013"/>
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                           id="a46"
                           x3="7.30836"
                           xFract="0.82680925"
                           y3="4.30438"
                           yFract="0.48696304"
                           z3="4.15044"
                           zFract="0.50159244"/>
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                           x3="5.59318"
                           xFract="0.63276754"
                           y3="3.25741"
                           yFract="0.36851725"
                           z3="5.27405"
                           zFract="0.63738389"/>
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                           x3="7.22472"
                           xFract="0.81734689"
                           y3="4.16458"
                           yFract="0.47114719"
                           z3="7.0129"
                           zFract="0.84752884"/>
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                           id="a49"
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                           xFract="0.70741994"
                           y3="5.96752"
                           yFract="0.67511736"
                           z3="8.22266"
                           zFract="0.99373176"/>
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                           id="a50"
                           x3="7.39195"
                           xFract="0.83626595"
                           y3="7.50254"
                           yFract="0.84877722"
                           z3="1.31719"
                           zFract="0.15918614"/>
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                           id="a51"
                           x3="5.8862"
                           xFract="0.66591747"
                           y3="5.71239"
                           yFract="0.646254"
                           z3="2.69185"
                           zFract="0.3253177"/>
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                           x3="7.1646"
                           xFract="0.81054539"
                           y3="7.20223"
                           yFract="0.81480255"
                           z3="4.11686"
                           zFract="0.4975342"/>
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                           id="a53"
                           x3="5.93038"
                           xFract="0.67091564"
                           y3="5.65155"
                           yFract="0.63937105"
                           z3="5.64692"
                           zFract="0.68244629"/>
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                           id="a54"
                           x3="7.50378"
                           xFract="0.8489175"
                           y3="7.43972"
                           yFract="0.84167026"
                           z3="6.9401"
                           zFract="0.83873075"/>
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                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.883">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5911"
                           xFract="0.97192817"
                           y3="0.35617"
                           yFract="0.04029422"
                           z3="0.13895"
                           zFract="0.0167925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62933"
                           xFract="0.18432933"
                           y3="1.72365"
                           yFract="0.19499994"
                           z3="1.45187"
                           zFract="0.1754626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83785"
                           xFract="0.99984348"
                           y3="0.06564"
                           yFract="0.00742598"
                           z3="2.75059"
                           zFract="0.3324166"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65238"
                           xFract="0.18693702"
                           y3="1.4884"
                           yFract="0.16838564"
                           z3="4.31459"
                           zFract="0.52143043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04989"
                           xFract="0.00564415"
                           y3="0.05704"
                           yFract="0.00645305"
                           z3="5.27715"
                           zFract="0.63775853"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48955"
                           xFract="0.16851574"
                           y3="1.3632"
                           yFract="0.15422152"
                           z3="7.09999"
                           zFract="0.85805391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19484"
                           xFract="0.02204264"
                           y3="2.97574"
                           yFract="0.33665136"
                           z3="8.01026"
                           zFract="0.96806262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4868"
                           xFract="0.16820463"
                           y3="4.20757"
                           yFract="0.47601073"
                           z3="1.34069"
                           zFract="0.16202619"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04359"
                           xFract="0.00493142"
                           y3="2.79821"
                           yFract="0.31656704"
                           z3="3.07757"
                           zFract="0.37193306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66003"
                           xFract="0.18780248"
                           y3="4.39786"
                           yFract="0.49753862"
                           z3="4.35399"
                           zFract="0.52619203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77549"
                           xFract="0.99278857"
                           y3="2.88732"
                           yFract="0.32664823"
                           z3="5.61995"
                           zFract="0.67918689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83265"
                           xFract="0.20733133"
                           y3="4.30905"
                           yFract="0.48749136"
                           z3="6.66965"
                           zFract="0.8060461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01088"
                           xFract="0.00123088"
                           y3="5.65154"
                           yFract="0.63936992"
                           z3="7.99865"
                           zFract="0.96665952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11383"
                           xFract="0.12600979"
                           y3="7.51155"
                           yFract="0.84979653"
                           z3="1.30513"
                           zFract="0.15772866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83286"
                           xFract="0.99927895"
                           y3="5.69012"
                           yFract="0.64373455"
                           z3="2.65855"
                           zFract="0.3212933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.37315"
                           xFract="0.15534718"
                           y3="7.34267"
                           yFract="0.83069081"
                           z3="3.87275"
                           zFract="0.46803281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07419"
                           xFract="0.00839326"
                           y3="5.92217"
                           yFract="0.66998683"
                           z3="5.36642"
                           zFract="0.64854707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21774"
                           xFract="0.13776534"
                           y3="7.60995"
                           yFract="0.86092872"
                           z3="7.11255"
                           zFract="0.85957183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96568"
                           xFract="0.33551325"
                           y3="8.66881"
                           yFract="0.98071965"
                           z3="0.14906"
                           zFract="0.01801432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55125"
                           xFract="0.51489193"
                           y3="1.3804"
                           yFract="0.15616739"
                           z3="1.27094"
                           zFract="0.1535967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04233"
                           xFract="0.34418482"
                           y3="8.79566"
                           yFract="0.99507044"
                           z3="2.73182"
                           zFract="0.33014819"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.77221"
                           xFract="0.53988957"
                           y3="1.5192"
                           yFract="0.17187011"
                           z3="4.0533"
                           zFract="0.48985279"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10163"
                           xFract="0.35089355"
                           y3="8.76222"
                           yFract="0.99128731"
                           z3="5.78803"
                           zFract="0.69949983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41243"
                           xFract="0.49918695"
                           y3="1.49264"
                           yFract="0.16886532"
                           z3="6.84768"
                           zFract="0.82756154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95774"
                           xFract="0.33461499"
                           y3="2.92455"
                           yFract="0.33086014"
                           z3="8.16458"
                           zFract="0.98671263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17143"
                           xFract="0.47192214"
                           y3="4.53152"
                           yFract="0.51265984"
                           z3="1.21111"
                           zFract="0.14636608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28445"
                           xFract="0.37157634"
                           y3="2.90552"
                           yFract="0.32870723"
                           z3="2.73259"
                           zFract="0.33024125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07562"
                           xFract="0.46108297"
                           y3="4.71825"
                           yFract="0.53378497"
                           z3="4.17428"
                           zFract="0.50447357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24921"
                           xFract="0.36758957"
                           y3="2.81535"
                           yFract="0.31850612"
                           z3="5.45591"
                           zFract="0.65936219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33154"
                           xFract="0.4900357"
                           y3="4.5486"
                           yFract="0.51459213"
                           z3="6.97575"
                           zFract="0.84303916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.86594"
                           xFract="0.32422947"
                           y3="6.1357"
                           yFract="0.6941439"
                           z3="8.21797"
                           zFract="0.99316497"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.52024"
                           xFract="0.51138371"
                           y3="7.3412"
                           yFract="0.8305245"
                           z3="1.38287"
                           zFract="0.16712376"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60244"
                           xFract="0.29441919"
                           y3="5.78511"
                           yFract="0.65448096"
                           z3="2.69459"
                           zFract="0.32564884"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31275"
                           xFract="0.48790995"
                           y3="7.11786"
                           yFract="0.80525761"
                           z3="4.11863"
                           zFract="0.49774811"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71711"
                           xFract="0.30739204"
                           y3="6.29785"
                           yFract="0.71248825"
                           z3="5.76578"
                           zFract="0.69681085"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62898"
                           xFract="0.52368568"
                           y3="7.16002"
                           yFract="0.81002725"
                           z3="6.99654"
                           zFract="0.84555169"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92665"
                           xFract="0.67049366"
                           y3="0.01493"
                           yFract="0.00168906"
                           z3="8.16897"
                           zFract="0.98724318"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36384"
                           xFract="0.83308581"
                           y3="1.70617"
                           yFract="0.19302239"
                           z3="1.66626"
                           zFract="0.20137224"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84151"
                           xFract="0.6608616"
                           y3="8.75559"
                           yFract="0.99053725"
                           z3="2.80527"
                           zFract="0.33902483"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08765"
                           xFract="0.80183989"
                           y3="1.58464"
                           yFract="0.17927346"
                           z3="4.26542"
                           zFract="0.5154881"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95699"
                           xFract="0.67392608"
                           y3="8.61015"
                           yFract="0.97408333"
                           z3="5.5388"
                           zFract="0.66937968"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1690"
                           xFract="0.81104317"
                           y3="1.54922"
                           yFract="0.17526633"
                           z3="6.8055"
                           zFract="0.82246396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71023"
                           xFract="0.64600963"
                           y3="2.90013"
                           yFract="0.32809745"
                           z3="0.04447"
                           zFract="0.00537433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56286"
                           xFract="0.85560134"
                           y3="4.21491"
                           yFract="0.47684112"
                           z3="1.2714"
                           zFract="0.15365229"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.93106"
                           xFract="0.67099257"
                           y3="3.26084"
                           yFract="0.36890529"
                           z3="2.72937"
                           zFract="0.3298521"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30369"
                           xFract="0.82628092"
                           y3="4.30216"
                           yFract="0.48671189"
                           z3="4.14074"
                           zFract="0.50042016"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59643"
                           xFract="0.63313521"
                           y3="3.26927"
                           yFract="0.36985899"
                           z3="5.28132"
                           zFract="0.63826249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.21812"
                           xFract="0.81660022"
                           y3="4.16581"
                           yFract="0.47128634"
                           z3="7.02313"
                           zFract="0.84876516"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.24359"
                           xFract="0.70634971"
                           y3="5.97276"
                           yFract="0.67571017"
                           z3="8.21083"
                           zFract="0.99230208"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38948"
                           xFract="0.83598651"
                           y3="7.48944"
                           yFract="0.84729519"
                           z3="1.31281"
                           zFract="0.15865681"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90427"
                           xFract="0.66796176"
                           y3="5.71977"
                           yFract="0.64708891"
                           z3="2.70548"
                           zFract="0.32696493"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.17271"
                           xFract="0.81146289"
                           y3="7.20258"
                           yFract="0.81484215"
                           z3="4.11426"
                           zFract="0.49721998"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92279"
                           xFract="0.67005697"
                           y3="5.65454"
                           yFract="0.63970931"
                           z3="5.63455"
                           zFract="0.68095134"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.50965"
                           xFract="0.84958158"
                           y3="7.44772"
                           yFract="0.84257532"
                           z3="6.9547"
                           zFract="0.84049521"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a52" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.884">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.59846"
                           xFract="0.97276082"
                           y3="0.35465"
                           yFract="0.04012226"
                           z3="0.14476"
                           zFract="0.01749466"/>
                     <atom elementType="Cu"
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                           x3="1.64055"
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                           y3="1.72032"
                           yFract="0.19462321"
                           z3="1.45261"
                           zFract="0.17555204"/>
                     <atom elementType="Cu"
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                           x3="8.82452"
                           xFract="0.99833543"
                           y3="0.0668"
                           yFract="0.00755722"
                           z3="2.75433"
                           zFract="0.33286859"/>
                     <atom elementType="Cu"
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                           x3="1.6382"
                           xFract="0.18533281"
                           y3="1.48848"
                           yFract="0.16839469"
                           z3="4.31001"
                           zFract="0.52087692"/>
                     <atom elementType="Cu"
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                           x3="0.05603"
                           xFract="0.00633878"
                           y3="0.05303"
                           yFract="0.00599939"
                           z3="5.28405"
                           zFract="0.63859242"/>
                     <atom elementType="Cu"
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                           x3="1.49273"
                           xFract="0.1688755"
                           y3="1.36009"
                           yFract="0.15386968"
                           z3="7.10666"
                           zFract="0.85886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20153"
                           xFract="0.02279949"
                           y3="2.97334"
                           yFract="0.33637985"
                           z3="7.98891"
                           zFract="0.96548241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47947"
                           xFract="0.16737537"
                           y3="4.18706"
                           yFract="0.47369039"
                           z3="1.33416"
                           zFract="0.16123702"/>
                     <atom elementType="Cu"
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                           x3="0.03447"
                           xFract="0.00389966"
                           y3="2.79939"
                           yFract="0.31670054"
                           z3="3.06755"
                           zFract="0.37072211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65141"
                           xFract="0.18682729"
                           y3="4.38919"
                           yFract="0.49655776"
                           z3="4.35751"
                           zFract="0.52661743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78154"
                           xFract="0.99347302"
                           y3="2.88219"
                           yFract="0.32606787"
                           z3="5.62227"
                           zFract="0.67946726"/>
                     <atom elementType="Cu"
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                           x3="1.84672"
                           xFract="0.20892309"
                           y3="4.31868"
                           yFract="0.48858083"
                           z3="6.67152"
                           zFract="0.8062721"/>
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                           xFract="0.00015725"
                           y3="5.65567"
                           yFract="0.63983715"
                           z3="7.99587"
                           zFract="0.96632355"/>
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                           xFract="0.12604713"
                           y3="7.51378"
                           yFract="0.85004882"
                           z3="1.30686"
                           zFract="0.15793773"/>
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                           x3="0.0007"
                           xFract="0.00007919"
                           y3="5.67258"
                           yFract="0.64175022"
                           z3="2.65201"
                           zFract="0.32050292"/>
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                           y3="7.33845"
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                           yFract="0.67001398"
                           z3="5.3715"
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                           y3="7.60841"
                           yFract="0.8607545"
                           z3="7.12617"
                           zFract="0.86121784"/>
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                           x3="2.97395"
                           xFract="0.33644886"
                           y3="8.68423"
                           yFract="0.98246415"
                           z3="0.15253"
                           zFract="0.01843368"/>
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                           xFract="0.51486252"
                           y3="1.39162"
                           yFract="0.15743673"
                           z3="1.26371"
                           zFract="0.15272293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04473"
                           xFract="0.34445634"
                           y3="8.80685"
                           yFract="0.99633639"
                           z3="2.72113"
                           zFract="0.32885627"/>
                     <atom elementType="Cu"
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                           x3="4.75718"
                           xFract="0.5381892"
                           y3="1.52794"
                           yFract="0.17285888"
                           z3="4.05347"
                           zFract="0.48987334"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0977"
                           xFract="0.35044894"
                           y3="8.76403"
                           yFract="0.99149208"
                           z3="5.78555"
                           zFract="0.69920011"/>
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                           xFract="0.5001497"
                           y3="1.49523"
                           yFract="0.16915833"
                           z3="6.85634"
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                           xFract="0.33446226"
                           y3="2.92468"
                           yFract="0.33087484"
                           z3="8.16664"
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                           xFract="0.47250703"
                           y3="4.52101"
                           yFract="0.51147082"
                           z3="1.20555"
                           zFract="0.14569413"/>
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                           xFract="0.37165327"
                           y3="2.90105"
                           yFract="0.32820153"
                           z3="2.74735"
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                           xFract="0.46064288"
                           y3="4.7093"
                           yFract="0.53277244"
                           z3="4.19426"
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                           yFract="0.31678652"
                           z3="5.45511"
                           zFract="0.6592655"/>
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                           xFract="0.49004588"
                           y3="4.54896"
                           yFract="0.51463286"
                           z3="6.96827"
                           zFract="0.84213518"/>
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                           xFract="0.32394212"
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                           yFract="0.69592573"
                           z3="8.22945"
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                     <atom elementType="Cu"
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                           xFract="0.50982022"
                           y3="7.34447"
                           yFract="0.83089444"
                           z3="1.38525"
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                           y3="5.78945"
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                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;s7s12;;s8s14;s14s15;s10s13s16;s13;s14;;s16s19;;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s12s16s18s23s28s30s31s34;s23s30s31s35;s24;s1s3;s32s34;s11s22s38;s34s36;s11s37s40;s20s26s38;s38s43;s22s26s27s38s40s44;s11s45;s22s24s28s29s30s40s45s46;s11s42s47;s30s36s48;s39;s26s28s32s34s44s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.885">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60622"
                           xFract="0.97363872"
                           y3="0.35324"
                           yFract="0.03996274"
                           z3="0.15041"
                           zFract="0.01817747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65097"
                           xFract="0.18677751"
                           y3="1.71537"
                           yFract="0.19406321"
                           z3="1.45364"
                           zFract="0.17567651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.81025"
                           xFract="0.99672104"
                           y3="0.06941"
                           yFract="0.00785249"
                           z3="2.75889"
                           zFract="0.33341968"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62446"
                           xFract="0.18377838"
                           y3="1.4883"
                           yFract="0.16837433"
                           z3="4.30463"
                           zFract="0.52022674"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06123"
                           xFract="0.00692707"
                           y3="0.04872"
                           yFract="0.00551179"
                           z3="5.29191"
                           zFract="0.63954232"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49689"
                           xFract="0.16934613"
                           y3="1.35591"
                           yFract="0.15339678"
                           z3="7.11142"
                           zFract="0.85943526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20733"
                           xFract="0.02345565"
                           y3="2.97111"
                           yFract="0.33612756"
                           z3="7.96886"
                           zFract="0.96305932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47196"
                           xFract="0.16652575"
                           y3="4.16695"
                           yFract="0.47141531"
                           z3="1.32773"
                           zFract="0.16045993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02614"
                           xFract="0.00295727"
                           y3="2.80139"
                           yFract="0.3169268"
                           z3="3.05717"
                           zFract="0.36946766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64179"
                           xFract="0.18573896"
                           y3="4.37959"
                           yFract="0.49547169"
                           z3="4.35978"
                           zFract="0.52689177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78843"
                           xFract="0.9942525"
                           y3="2.87718"
                           yFract="0.32550107"
                           z3="5.6236"
                           zFract="0.679628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8593"
                           xFract="0.21034629"
                           y3="4.32885"
                           yFract="0.48973138"
                           z3="6.67451"
                           zFract="0.80663345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8319"
                           xFract="0.99917035"
                           y3="5.65998"
                           yFract="0.64032475"
                           z3="7.99373"
                           zFract="0.96606493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1155"
                           xFract="0.12619873"
                           y3="7.51481"
                           yFract="0.85016535"
                           z3="1.30853"
                           zFract="0.15813956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00765"
                           xFract="0.00086546"
                           y3="5.65534"
                           yFract="0.63979982"
                           z3="2.64593"
                           zFract="0.31976814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3615"
                           xFract="0.15402919"
                           y3="7.33488"
                           yFract="0.82980951"
                           z3="3.8602"
                           zFract="0.46651611"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05582"
                           xFract="0.00631503"
                           y3="5.9225"
                           yFract="0.67002416"
                           z3="5.37752"
                           zFract="0.64988853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20976"
                           xFract="0.13686255"
                           y3="7.60709"
                           yFract="0.86060516"
                           z3="7.13902"
                           zFract="0.8627708"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98249"
                           xFract="0.337415"
                           y3="8.70058"
                           yFract="0.98431385"
                           z3="0.15549"
                           zFract="0.01879141"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54974"
                           xFract="0.5147211"
                           y3="1.40265"
                           yFract="0.15868457"
                           z3="1.2577"
                           zFract="0.15199661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04689"
                           xFract="0.3447007"
                           y3="8.81846"
                           yFract="0.99764985"
                           z3="2.71074"
                           zFract="0.32760061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.73987"
                           xFract="0.53623088"
                           y3="1.53536"
                           yFract="0.17369832"
                           z3="4.05383"
                           zFract="0.48991684"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09314"
                           xFract="0.34993306"
                           y3="8.76547"
                           yFract="0.99165499"
                           z3="5.78175"
                           zFract="0.69874087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43107"
                           xFract="0.50129573"
                           y3="1.49688"
                           yFract="0.169345"
                           z3="6.86593"
                           zFract="0.8297671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95594"
                           xFract="0.33441135"
                           y3="2.92422"
                           yFract="0.3308228"
                           z3="8.16915"
                           zFract="0.98726493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18289"
                           xFract="0.47321863"
                           y3="4.51117"
                           yFract="0.5103576"
                           z3="1.20044"
                           zFract="0.14507658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28489"
                           xFract="0.37162611"
                           y3="2.89669"
                           yFract="0.32770828"
                           z3="2.76268"
                           zFract="0.33387771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06852"
                           xFract="0.46027973"
                           y3="4.70044"
                           yFract="0.53177009"
                           z3="4.21431"
                           zFract="0.50931131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25381"
                           xFract="0.36810997"
                           y3="2.78516"
                           yFract="0.31509067"
                           z3="5.45398"
                           zFract="0.65912894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33168"
                           xFract="0.49005154"
                           y3="4.54949"
                           yFract="0.51469282"
                           z3="6.96095"
                           zFract="0.84125054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85969"
                           xFract="0.3235224"
                           y3="6.16664"
                           yFract="0.6976442"
                           z3="8.24192"
                           zFract="0.99605939"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49284"
                           xFract="0.50828389"
                           y3="7.3467"
                           yFract="0.83114673"
                           z3="1.38785"
                           zFract="0.16772561"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60578"
                           xFract="0.29479705"
                           y3="5.79479"
                           yFract="0.65557607"
                           z3="2.70021"
                           zFract="0.32632803"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3151"
                           xFract="0.48817581"
                           y3="7.12292"
                           yFract="0.80583005"
                           z3="4.14698"
                           zFract="0.50117429"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73894"
                           xFract="0.30986171"
                           y3="6.29716"
                           yFract="0.71241019"
                           z3="5.74831"
                           zFract="0.69469955"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64463"
                           xFract="0.52545619"
                           y3="7.14888"
                           yFract="0.80876696"
                           z3="7.00305"
                           zFract="0.84633844"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91603"
                           xFract="0.6692922"
                           y3="0.02007"
                           yFract="0.00227056"
                           z3="8.2045"
                           zFract="0.99153708"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36586"
                           xFract="0.83331434"
                           y3="1.72224"
                           yFract="0.19484042"
                           z3="1.62627"
                           zFract="0.19653934"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83832"
                           xFract="0.66050071"
                           y3="8.77315"
                           yFract="0.99252384"
                           z3="2.80282"
                           zFract="0.33872874"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06994"
                           xFract="0.79983632"
                           y3="1.56964"
                           yFract="0.17757648"
                           z3="4.2410"
                           zFract="0.51253687"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95466"
                           xFract="0.67366248"
                           y3="8.57977"
                           yFract="0.97064638"
                           z3="5.52396"
                           zFract="0.66758622"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19945"
                           xFract="0.81448804"
                           y3="1.55853"
                           yFract="0.17631959"
                           z3="6.8152"
                           zFract="0.82363623"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73483"
                           xFract="0.64879268"
                           y3="2.89379"
                           yFract="0.3273802"
                           z3="0.04398"
                           zFract="0.00531511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.58125"
                           xFract="0.85768183"
                           y3="4.20572"
                           yFract="0.47580144"
                           z3="1.2604"
                           zFract="0.15232291"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.88869"
                           xFract="0.66619917"
                           y3="3.2717"
                           yFract="0.3701339"
                           z3="2.69308"
                           zFract="0.32546635"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30133"
                           xFract="0.82601393"
                           y3="4.30231"
                           yFract="0.48672885"
                           z3="4.12342"
                           zFract="0.49832699"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.60522"
                           xFract="0.63412964"
                           y3="3.29105"
                           yFract="0.37232301"
                           z3="5.3017"
                           zFract="0.64072547"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.20544"
                           xFract="0.8151657"
                           y3="4.16839"
                           yFract="0.47157822"
                           z3="7.03994"
                           zFract="0.8507967"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.22088"
                           xFract="0.70378048"
                           y3="5.97886"
                           yFract="0.67640028"
                           z3="8.19109"
                           zFract="0.98991644"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38516"
                           xFract="0.83549778"
                           y3="7.46078"
                           yFract="0.84405282"
                           z3="1.30712"
                           zFract="0.15796916"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94061"
                           xFract="0.67207298"
                           y3="5.73592"
                           yFract="0.64891599"
                           z3="2.73077"
                           zFract="0.33002129"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.19344"
                           xFract="0.81380812"
                           y3="7.20288"
                           yFract="0.81487609"
                           z3="4.1079"
                           zFract="0.49645136"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90949"
                           xFract="0.66855231"
                           y3="5.66518"
                           yFract="0.64091304"
                           z3="5.60718"
                           zFract="0.67764359"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.52406"
                           xFract="0.85121182"
                           y3="7.46464"
                           yFract="0.84448951"
                           z3="6.98091"
                           zFract="0.84366276"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s16s19;;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s28;s12s25s29;s12s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s12s16s18s23s28s30s31s34;s23s30s31s35;s24;s1s3;s32s34;s11s22s38;s34s36;s11s37s40;s20s26s38;s38s43;s22s26s27s38s40s43s44;s11s45;s22s24s28s29s30s40s45s46;s11s13s42s47;s13s30s36s48;s39;s26s28s32s34s44s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.886">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61435"
                           xFract="0.97455848"
                           y3="0.35193"
                           yFract="0.03981454"
                           z3="0.15594"
                           zFract="0.01884579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66051"
                           xFract="0.18785679"
                           y3="1.70879"
                           yFract="0.1933188"
                           z3="1.45499"
                           zFract="0.17583967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79504"
                           xFract="0.9950003"
                           y3="0.07342"
                           yFract="0.00830615"
                           z3="2.76423"
                           zFract="0.33406503"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61122"
                           xFract="0.18228051"
                           y3="1.48786"
                           yFract="0.16832455"
                           z3="4.29842"
                           zFract="0.51947624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06545"
                           xFract="0.00740449"
                           y3="0.04409"
                           yFract="0.00498799"
                           z3="5.30074"
                           zFract="0.64060945"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50208"
                           xFract="0.16993329"
                           y3="1.35061"
                           yFract="0.15279719"
                           z3="7.1142"
                           zFract="0.85977123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21221"
                           xFract="0.02400774"
                           y3="2.96913"
                           yFract="0.33590356"
                           z3="7.95029"
                           zFract="0.96081508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46435"
                           xFract="0.16566482"
                           y3="4.14743"
                           yFract="0.46920697"
                           z3="1.32153"
                           zFract="0.15971065"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01861"
                           xFract="0.00210539"
                           y3="2.80419"
                           yFract="0.31724357"
                           z3="3.04648"
                           zFract="0.36817574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.63121"
                           xFract="0.18454202"
                           y3="4.36912"
                           yFract="0.4942872"
                           z3="4.36077"
                           zFract="0.52701141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7961"
                           xFract="0.99512022"
                           y3="2.87232"
                           yFract="0.32495125"
                           z3="5.62376"
                           zFract="0.67964733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87036"
                           xFract="0.21159753"
                           y3="4.33954"
                           yFract="0.49094076"
                           z3="6.6786"
                           zFract="0.80712774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82399"
                           xFract="0.99827547"
                           y3="5.66442"
                           yFract="0.64082706"
                           z3="7.99228"
                           zFract="0.96588969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.11782"
                           xFract="0.12646119"
                           y3="7.5147"
                           yFract="0.8501529"
                           z3="1.31025"
                           zFract="0.15834743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01452"
                           xFract="0.00164268"
                           y3="5.63847"
                           yFract="0.63789128"
                           z3="2.64035"
                           zFract="0.31909378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35604"
                           xFract="0.15341149"
                           y3="7.33204"
                           yFract="0.82948821"
                           z3="3.85564"
                           zFract="0.46596502"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04596"
                           xFract="0.00519955"
                           y3="5.92241"
                           yFract="0.67001398"
                           z3="5.38448"
                           zFract="0.65072967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20525"
                           xFract="0.13635232"
                           y3="7.60598"
                           yFract="0.86047959"
                           z3="7.15097"
                           zFract="0.86421499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99123"
                           xFract="0.33840378"
                           y3="8.71777"
                           yFract="0.98625859"
                           z3="0.15784"
                           zFract="0.01907541"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54746"
                           xFract="0.51446316"
                           y3="1.41354"
                           yFract="0.15991658"
                           z3="1.25303"
                           zFract="0.15143223"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04879"
                           xFract="0.34491565"
                           y3="8.83046"
                           yFract="0.99900744"
                           z3="2.70077"
                           zFract="0.32639571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.7206"
                           xFract="0.53405083"
                           y3="1.54136"
                           yFract="0.17437711"
                           z3="4.05448"
                           zFract="0.4899954"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0880"
                           xFract="0.34935156"
                           y3="8.76658"
                           yFract="0.99178057"
                           z3="5.77669"
                           zFract="0.69812936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44278"
                           xFract="0.5026205"
                           y3="1.49754"
                           yFract="0.16941967"
                           z3="6.87634"
                           zFract="0.83102518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95645"
                           xFract="0.33446905"
                           y3="2.92316"
                           yFract="0.33070288"
                           z3="8.17202"
                           zFract="0.98761178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19023"
                           xFract="0.47404902"
                           y3="4.50208"
                           yFract="0.50932923"
                           z3="1.19581"
                           zFract="0.14451703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28362"
                           xFract="0.37148244"
                           y3="2.89257"
                           yFract="0.32724218"
                           z3="2.77846"
                           zFract="0.33578477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06589"
                           xFract="0.45998219"
                           y3="4.6918"
                           yFract="0.53079263"
                           z3="4.23426"
                           zFract="0.51172232"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25369"
                           xFract="0.3680964"
                           y3="2.77042"
                           yFract="0.3134231"
                           z3="5.45264"
                           zFract="0.658967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33167"
                           xFract="0.49005041"
                           y3="4.55021"
                           yFract="0.51477427"
                           z3="6.9539"
                           zFract="0.84039852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.85488"
                           xFract="0.32297823"
                           y3="6.18115"
                           yFract="0.69928575"
                           z3="8.25527"
                           zFract="0.99767278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47962"
                           xFract="0.50678829"
                           y3="7.34783"
                           yFract="0.83127457"
                           z3="1.39078"
                           zFract="0.1680797"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60898"
                           xFract="0.29515908"
                           y3="5.80091"
                           yFract="0.65626844"
                           z3="2.70079"
                           zFract="0.32639813"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.31714"
                           xFract="0.4884066"
                           y3="7.12697"
                           yFract="0.80628824"
                           z3="4.16078"
                           zFract="0.50284206"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74964"
                           xFract="0.31107222"
                           y3="6.29649"
                           yFract="0.71233439"
                           z3="5.73825"
                           zFract="0.69348378"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65147"
                           xFract="0.52623002"
                           y3="7.14497"
                           yFract="0.80832461"
                           z3="7.00583"
                           zFract="0.84667441"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9111"
                           xFract="0.66873446"
                           y3="0.02264"
                           yFract="0.00256131"
                           z3="8.22299"
                           zFract="0.99377165"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36549"
                           xFract="0.83327248"
                           y3="1.72934"
                           yFract="0.19564366"
                           z3="1.60456"
                           zFract="0.19391562"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83767"
                           xFract="0.66042717"
                           y3="8.78123"
                           yFract="0.99343795"
                           z3="2.80091"
                           zFract="0.33849791"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06316"
                           xFract="0.79906929"
                           y3="1.56166"
                           yFract="0.17667369"
                           z3="4.22846"
                           zFract="0.51102137"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95201"
                           xFract="0.67336268"
                           y3="8.56581"
                           yFract="0.96906706"
                           z3="5.51644"
                           zFract="0.66667741"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21452"
                           xFract="0.81619294"
                           y3="1.56314"
                           yFract="0.17684113"
                           z3="6.8197"
                           zFract="0.82418007"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74807"
                           xFract="0.65029055"
                           y3="2.89196"
                           yFract="0.32717316"
                           z3="0.04386"
                           zFract="0.00530061"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59013"
                           xFract="0.85868645"
                           y3="4.20129"
                           yFract="0.47530026"
                           z3="1.25482"
                           zFract="0.15164855"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.86409"
                           xFract="0.66341612"
                           y3="3.27592"
                           yFract="0.37061132"
                           z3="2.67353"
                           zFract="0.32310368"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.30356"
                           xFract="0.82626621"
                           y3="4.30437"
                           yFract="0.48696191"
                           z3="4.11576"
                           zFract="0.49740126"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61089"
                           xFract="0.6347711"
                           y3="3.30042"
                           yFract="0.37338305"
                           z3="5.31456"
                           zFract="0.64227964"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.19947"
                           xFract="0.81449031"
                           y3="4.16983"
                           yFract="0.47174113"
                           z3="7.0462"
                           zFract="0.85155324"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.20781"
                           xFract="0.70230185"
                           y3="5.97954"
                           yFract="0.67647721"
                           z3="8.18341"
                           zFract="0.98898829"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38341"
                           xFract="0.8352998"
                           y3="7.44533"
                           yFract="0.84230494"
                           z3="1.30591"
                           zFract="0.15782292"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95845"
                           xFract="0.67409125"
                           y3="5.74462"
                           yFract="0.64990024"
                           z3="2.74221"
                           zFract="0.33140385"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2062"
                           xFract="0.81525168"
                           y3="7.20302"
                           yFract="0.81489192"
                           z3="4.10413"
                           zFract="0.49599574"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.90402"
                           xFract="0.66793348"
                           y3="5.67286"
                           yFract="0.64178189"
                           z3="5.59227"
                           zFract="0.67584168"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.53241"
                           xFract="0.85215647"
                           y3="7.47368"
                           yFract="0.84551223"
                           z3="6.99242"
                           zFract="0.84505377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s16s19;;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s29;s12s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s12s16s18s23s28s30s31s34;s23s30s31s35;s24;s1s3;s32s34;s11s22s38;s34s36;s11s37s40;s20s26s38;s38s43;s20s22s26s27s38s40s43s44;s11s45;s22s24s28s29s30s40s45s46;s11s13s42s47;s13s30s36s48;s39;s26s28s32s34s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.887">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62282"
                           xFract="0.97551671"
                           y3="0.3507"
                           yFract="0.03967539"
                           z3="0.16139"
                           zFract="0.01950444"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66907"
                           xFract="0.1888252"
                           y3="1.70059"
                           yFract="0.19239112"
                           z3="1.45666"
                           zFract="0.17604149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.77894"
                           xFract="0.99317888"
                           y3="0.07876"
                           yFract="0.00891027"
                           z3="2.77027"
                           zFract="0.33479498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59851"
                           xFract="0.1808426"
                           y3="1.48716"
                           yFract="0.16824536"
                           z3="4.29135"
                           zFract="0.51862181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06868"
                           xFract="0.0077699"
                           y3="0.03914"
                           yFract="0.00442799"
                           z3="5.31052"
                           zFract="0.64179139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50833"
                           xFract="0.17064036"
                           y3="1.34415"
                           yFract="0.15206635"
                           z3="7.11495"
                           zFract="0.85986187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21617"
                           xFract="0.02445574"
                           y3="2.96749"
                           yFract="0.33571802"
                           z3="7.93334"
                           zFract="0.95876662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45673"
                           xFract="0.16480275"
                           y3="4.12867"
                           yFract="0.46708462"
                           z3="1.31563"
                           zFract="0.15899761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01189"
                           xFract="0.00134514"
                           y3="2.80772"
                           yFract="0.31764293"
                           z3="3.03549"
                           zFract="0.36684757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.61974"
                           xFract="0.1832444"
                           y3="4.35786"
                           yFract="0.49301334"
                           z3="4.36046"
                           zFract="0.52697395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80445"
                           xFract="0.99606487"
                           y3="2.86769"
                           yFract="0.32442745"
                           z3="5.62261"
                           zFract="0.67950835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87986"
                           xFract="0.21267229"
                           y3="4.35072"
                           yFract="0.49220557"
                           z3="6.68377"
                           zFract="0.80775255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81694"
                           xFract="0.99747789"
                           y3="5.66891"
                           yFract="0.64133502"
                           z3="7.99155"
                           zFract="0.96580147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.1211"
                           xFract="0.12683226"
                           y3="7.51352"
                           yFract="0.8500194"
                           z3="1.31214"
                           zFract="0.15857584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02135"
                           xFract="0.00241537"
                           y3="5.62206"
                           yFract="0.63603479"
                           z3="2.63531"
                           zFract="0.31848468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35078"
                           xFract="0.15281642"
                           y3="7.32995"
                           yFract="0.82925177"
                           z3="3.85224"
                           zFract="0.46555412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03576"
                           xFract="0.0040456"
                           y3="5.92212"
                           yFract="0.66998117"
                           z3="5.39235"
                           zFract="0.65168078"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20058"
                           xFract="0.13582399"
                           y3="7.60506"
                           yFract="0.86037551"
                           z3="7.1619"
                           zFract="0.86553591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00012"
                           xFract="0.33940952"
                           y3="8.73568"
                           yFract="0.98828479"
                           z3="0.15951"
                           zFract="0.01927724"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54412"
                           xFract="0.5140853"
                           y3="1.42434"
                           yFract="0.16113841"
                           z3="1.2498"
                           zFract="0.15104187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05041"
                           xFract="0.34509893"
                           y3="0.00351"
                           yFract="0.00039709"
                           z3="2.69137"
                           zFract="0.32525969"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6997"
                           xFract="0.53168637"
                           y3="1.54585"
                           yFract="0.17488507"
                           z3="4.05545"
                           zFract="0.49011263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08234"
                           xFract="0.34871123"
                           y3="8.76743"
                           yFract="0.99187673"
                           z3="5.77043"
                           zFract="0.69737282"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45599"
                           xFract="0.50411498"
                           y3="1.49713"
                           yFract="0.16937328"
                           z3="6.88744"
                           zFract="0.83236664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.95794"
                           xFract="0.33463761"
                           y3="2.92149"
                           yFract="0.33051395"
                           z3="8.17513"
                           zFract="0.98798763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19851"
                           xFract="0.47498576"
                           y3="4.49384"
                           yFract="0.50839702"
                           z3="1.19168"
                           zFract="0.14401791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.28121"
                           xFract="0.37120979"
                           y3="2.88883"
                           yFract="0.32681906"
                           z3="2.79455"
                           zFract="0.33772929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06373"
                           xFract="0.45973783"
                           y3="4.68352"
                           yFract="0.5298559"
                           z3="4.25397"
                           zFract="0.51410433"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25182"
                           xFract="0.36788484"
                           y3="2.75597"
                           yFract="0.31178835"
                           z3="5.45126"
                           zFract="0.65880022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33157"
                           xFract="0.4900391"
                           y3="4.55114"
                           yFract="0.51487949"
                           z3="6.94722"
                           zFract="0.83959123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84905"
                           xFract="0.32231867"
                           y3="6.19484"
                           yFract="0.70083452"
                           z3="8.26939"
                           zFract="0.99937922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4669"
                           xFract="0.50534925"
                           y3="7.34781"
                           yFract="0.8312723"
                           z3="1.39414"
                           zFract="0.16848577"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61325"
                           xFract="0.29564215"
                           y3="5.80759"
                           yFract="0.65702416"
                           z3="2.6999"
                           zFract="0.32629057"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3198"
                           xFract="0.48870753"
                           y3="7.13204"
                           yFract="0.80686182"
                           z3="4.17409"
                           zFract="0.50445061"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7600"
                           xFract="0.31224427"
                           y3="6.29568"
                           yFract="0.71224275"
                           z3="5.72752"
                           zFract="0.69218702"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65739"
                           xFract="0.52689976"
                           y3="7.14237"
                           yFract="0.80803047"
                           z3="7.00822"
                           zFract="0.84696325"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90658"
                           xFract="0.6682231"
                           y3="0.02515"
                           yFract="0.00284527"
                           z3="8.2418"
                           zFract="0.99604489"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36417"
                           xFract="0.83312314"
                           y3="1.73581"
                           yFract="0.19637562"
                           z3="1.58187"
                           zFract="0.19117347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83761"
                           xFract="0.66042039"
                           y3="8.78876"
                           yFract="0.99428983"
                           z3="2.79849"
                           zFract="0.33820545"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05771"
                           xFract="0.79845272"
                           y3="1.5535"
                           yFract="0.17575053"
                           z3="4.21582"
                           zFract="0.5094938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94846"
                           xFract="0.67296107"
                           y3="8.55283"
                           yFract="0.9675986"
                           z3="5.50896"
                           zFract="0.66577343"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22931"
                           xFract="0.81786616"
                           y3="1.56752"
                           yFract="0.17733664"
                           z3="6.82392"
                           zFract="0.82469007"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76183"
                           xFract="0.65184724"
                           y3="2.89106"
                           yFract="0.32707135"
                           z3="0.0438"
                           zFract="0.00529335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59867"
                           xFract="0.85965259"
                           y3="4.19698"
                           yFract="0.47481266"
                           z3="1.24923"
                           zFract="0.15097299"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83755"
                           xFract="0.6604136"
                           y3="3.27938"
                           yFract="0.37100276"
                           z3="2.65331"
                           zFract="0.32066003"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3079"
                           xFract="0.82675721"
                           y3="4.3075"
                           yFract="0.48731601"
                           z3="4.10872"
                           zFract="0.49655046"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61748"
                           xFract="0.63551664"
                           y3="3.30845"
                           yFract="0.3742915"
                           z3="5.3290"
                           zFract="0.64402475"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.19386"
                           xFract="0.81385564"
                           y3="4.17147"
                           yFract="0.47192667"
                           z3="7.05085"
                           zFract="0.85211521"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.19379"
                           xFract="0.70071574"
                           y3="5.97854"
                           yFract="0.67636408"
                           z3="8.17732"
                           zFract="0.9882523"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38198"
                           xFract="0.83513802"
                           y3="7.42922"
                           yFract="0.84048238"
                           z3="1.30583"
                           zFract="0.15781326"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97582"
                           xFract="0.67605636"
                           y3="5.75368"
                           yFract="0.65092522"
                           z3="2.7527"
                           zFract="0.3326716"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.22062"
                           xFract="0.81688305"
                           y3="7.20328"
                           yFract="0.81492134"
                           z3="4.09994"
                           zFract="0.49548937"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89948"
                           xFract="0.66741986"
                           y3="5.68209"
                           yFract="0.6428261"
                           z3="5.57662"
                           zFract="0.67395033"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54131"
                           xFract="0.85316334"
                           y3="7.48315"
                           yFract="0.84658359"
                           z3="7.00284"
                           zFract="0.84631306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s29;s12s18s30;s19;s8s10s14s15s16s26s28;s23s28s33;s10s12s16s18s23s28s30s31s34;s23s30s31s35;s24;s1s3;s32s34;s3s11s22s38;s34s36;s11s37s40;s20s26s38;s38s43;s20s22s26s27s38s40s43s44;s11s45;s22s24s28s29s30s40s45s46;s11s13s42s47;s13s30s36s48;s39;s26s28s32s34s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.888">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63161"
                           xFract="0.97651114"
                           y3="0.34953"
                           yFract="0.03954302"
                           z3="0.16681"
                           zFract="0.02015946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67658"
                           xFract="0.18967482"
                           y3="1.6908"
                           yFract="0.19128355"
                           z3="1.45866"
                           zFract="0.17628319"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76198"
                           xFract="0.99126016"
                           y3="0.08536"
                           yFract="0.00965695"
                           z3="2.77693"
                           zFract="0.33559986"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58636"
                           xFract="0.17946805"
                           y3="1.48619"
                           yFract="0.16813562"
                           z3="4.28342"
                           zFract="0.51766345"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07089"
                           xFract="0.00801993"
                           y3="0.0339"
                           yFract="0.00383517"
                           z3="5.32121"
                           zFract="0.64308331"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51563"
                           xFract="0.17146622"
                           y3="1.33655"
                           yFract="0.15120655"
                           z3="7.11363"
                           zFract="0.85970235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2192"
                           xFract="0.02479853"
                           y3="2.96621"
                           yFract="0.33557321"
                           z3="7.91812"
                           zFract="0.95692724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44918"
                           xFract="0.1639486"
                           y3="4.11082"
                           yFract="0.46506521"
                           z3="1.31014"
                           zFract="0.15833413"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00599"
                           xFract="0.00067766"
                           y3="2.81194"
                           yFract="0.31812034"
                           z3="3.02424"
                           zFract="0.36548798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60746"
                           xFract="0.18185513"
                           y3="4.3459"
                           yFract="0.49166028"
                           z3="4.35886"
                           zFract="0.52678058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81342"
                           xFract="0.99707967"
                           y3="2.86332"
                           yFract="0.32393306"
                           z3="5.62002"
                           zFract="0.67919534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88779"
                           xFract="0.21356942"
                           y3="4.36237"
                           yFract="0.49352356"
                           z3="6.68996"
                           zFract="0.80850063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81079"
                           xFract="0.99678213"
                           y3="5.67342"
                           yFract="0.64184525"
                           z3="7.99159"
                           zFract="0.9658063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.12528"
                           xFract="0.12730516"
                           y3="7.51135"
                           yFract="0.84977391"
                           z3="1.31434"
                           zFract="0.15884171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02818"
                           xFract="0.00318806"
                           y3="5.60621"
                           yFract="0.63424165"
                           z3="2.63084"
                           zFract="0.31794447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34567"
                           xFract="0.15223831"
                           y3="7.32865"
                           yFract="0.8291047"
                           z3="3.85003"
                           zFract="0.46528704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02532"
                           xFract="0.0028645"
                           y3="5.92161"
                           yFract="0.66992347"
                           z3="5.40111"
                           zFract="0.65273945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19591"
                           xFract="0.13529567"
                           y3="7.60433"
                           yFract="0.86029292"
                           z3="7.1717"
                           zFract="0.86672027"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00908"
                           xFract="0.34042318"
                           y3="8.75416"
                           yFract="0.99037547"
                           z3="0.16039"
                           zFract="0.01938359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53971"
                           xFract="0.51358639"
                           y3="1.43511"
                           yFract="0.16235684"
                           z3="1.24811"
                           zFract="0.15083763"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05173"
                           xFract="0.34524826"
                           y3="0.01601"
                           yFract="0.00181124"
                           z3="2.68266"
                           zFract="0.32420706"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67758"
                           xFract="0.52918389"
                           y3="1.5487"
                           yFract="0.1752075"
                           z3="4.05682"
                           zFract="0.49027819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07623"
                           xFract="0.34802"
                           y3="8.76806"
                           yFract="0.991948"
                           z3="5.76306"
                           zFract="0.69648213"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4706"
                           xFract="0.50576784"
                           y3="1.49562"
                           yFract="0.16920245"
                           z3="6.89905"
                           zFract="0.83376975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96041"
                           xFract="0.33491705"
                           y3="2.91922"
                           yFract="0.33025714"
                           z3="8.17838"
                           zFract="0.9883804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20762"
                           xFract="0.47601639"
                           y3="4.48654"
                           yFract="0.50757116"
                           z3="1.18807"
                           zFract="0.14358163"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27752"
                           xFract="0.37079233"
                           y3="2.8856"
                           yFract="0.32645365"
                           z3="2.81077"
                           zFract="0.33968952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06196"
                           xFract="0.45953758"
                           y3="4.67569"
                           yFract="0.52897007"
                           z3="4.27324"
                           zFract="0.51643316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24812"
                           xFract="0.36746625"
                           y3="2.74186"
                           yFract="0.31019205"
                           z3="5.45001"
                           zFract="0.65864915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33136"
                           xFract="0.49001534"
                           y3="4.55231"
                           yFract="0.51501185"
                           z3="6.9410"
                           zFract="0.83883952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.84225"
                           xFract="0.32154937"
                           y3="6.2076"
                           yFract="0.70227809"
                           z3="0.00963"
                           zFract="0.00116381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45479"
                           xFract="0.50397922"
                           y3="7.34661"
                           yFract="0.83113655"
                           z3="1.39799"
                           zFract="0.16895105"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61862"
                           xFract="0.29624967"
                           y3="5.81467"
                           yFract="0.65782514"
                           z3="2.69758"
                           zFract="0.32601019"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32307"
                           xFract="0.48907747"
                           y3="7.13813"
                           yFract="0.80755079"
                           z3="4.18671"
                           zFract="0.50597577"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76984"
                           xFract="0.31335749"
                           y3="6.29475"
                           yFract="0.71213754"
                           z3="5.71628"
                           zFract="0.69082864"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66219"
                           xFract="0.52744279"
                           y3="7.1412"
                           yFract="0.80789811"
                           z3="7.01017"
                           zFract="0.84719891"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90259"
                           xFract="0.6677717"
                           y3="0.02753"
                           yFract="0.00311452"
                           z3="8.26084"
                           zFract="0.99834593"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.36189"
                           xFract="0.8328652"
                           y3="1.74164"
                           yFract="0.19703518"
                           z3="1.55832"
                           zFract="0.18832739"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83809"
                           xFract="0.66047469"
                           y3="8.79571"
                           yFract="0.9950761"
                           z3="2.79555"
                           zFract="0.33785014"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05351"
                           xFract="0.79797756"
                           y3="1.54528"
                           yFract="0.17482059"
                           z3="4.20314"
                           zFract="0.50796138"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94409"
                           xFract="0.67246668"
                           y3="8.54092"
                           yFract="0.9662512"
                           z3="5.50159"
                           zFract="0.66488274"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.24371"
                           xFract="0.81949526"
                           y3="1.5715"
                           yFract="0.17778691"
                           z3="6.82784"
                           zFract="0.82516381"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77602"
                           xFract="0.65345259"
                           y3="2.89109"
                           yFract="0.32707474"
                           z3="0.04378"
                           zFract="0.00529094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60679"
                           xFract="0.86057122"
                           y3="4.19278"
                           yFract="0.47433751"
                           z3="1.24364"
                           zFract="0.15029742"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8094"
                           xFract="0.65722893"
                           y3="3.28215"
                           yFract="0.37131613"
                           z3="2.63265"
                           zFract="0.31816321"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.3142"
                           xFract="0.82746994"
                           y3="4.3115"
                           yFract="0.48776854"
                           z3="4.10228"
                           zFract="0.49577216"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62504"
                           xFract="0.63637192"
                           y3="3.31487"
                           yFract="0.37501781"
                           z3="5.34482"
                           zFract="0.64593664"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.18869"
                           xFract="0.81327074"
                           y3="4.17337"
                           yFract="0.47214162"
                           z3="7.05374"
                           zFract="0.85246447"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.17895"
                           xFract="0.69903686"
                           y3="5.97583"
                           yFract="0.67605749"
                           z3="8.1729"
                           zFract="0.98771813"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38095"
                           xFract="0.8350215"
                           y3="7.41251"
                           yFract="0.83859194"
                           z3="1.30689"
                           zFract="0.15794136"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9925"
                           xFract="0.6779434"
                           y3="5.76301"
                           yFract="0.65198074"
                           z3="2.76213"
                           zFract="0.33381124"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.23674"
                           xFract="0.81870674"
                           y3="7.20377"
                           yFract="0.81497677"
                           z3="4.09537"
                           zFract="0.49493707"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89597"
                           xFract="0.66702277"
                           y3="5.69285"
                           yFract="0.6440434"
                           z3="5.56032"
                           zFract="0.67198043"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.55061"
                           xFract="0.85421547"
                           y3="7.49305"
                           yFract="0.84770359"
                           z3="7.01217"
                           zFract="0.84744062"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a37" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s19s26;s19s31;s8s10s14s15s16s26s28;s23s28s33;s10s12s16s18s23s28s30s34;s23s30s35;s24;s1s3;s32s34;s3s11s22s38;s34s36;s11s37s40;s20s26s38;s38s43;s20s22s26s27s38s40s43s44;s11s45;s22s24s28s29s30s40s46;s11s13s42s47;s13s30s36s48;s39;s28s32s34s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.889">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64068"
                           xFract="0.97753725"
                           y3="0.3484"
                           yFract="0.03941518"
                           z3="0.17224"
                           zFract="0.02081569"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68296"
                           xFract="0.1903966"
                           y3="1.67949"
                           yFract="0.19000403"
                           z3="1.46099"
                           zFract="0.17656478"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74426"
                           xFract="0.98925546"
                           y3="0.09313"
                           yFract="0.01053598"
                           z3="2.7841"
                           zFract="0.33646638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5748"
                           xFract="0.17816024"
                           y3="1.48491"
                           yFract="0.16799081"
                           z3="4.27461"
                           zFract="0.51659873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07209"
                           xFract="0.00815568"
                           y3="0.0284"
                           yFract="0.00321295"
                           z3="5.33275"
                           zFract="0.64447795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52395"
                           xFract="0.17240748"
                           y3="1.32788"
                           yFract="0.1502257"
                           z3="7.11025"
                           zFract="0.85929386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22136"
                           xFract="0.0250429"
                           y3="2.96532"
                           yFract="0.33547253"
                           z3="7.90472"
                           zFract="0.95530781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4418"
                           xFract="0.16311369"
                           y3="4.09403"
                           yFract="0.46316573"
                           z3="1.30513"
                           zFract="0.15772866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00091"
                           xFract="0.00010295"
                           y3="2.81674"
                           yFract="0.31866338"
                           z3="3.01272"
                           zFract="0.36409575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.59447"
                           xFract="0.18038555"
                           y3="4.33335"
                           yFract="0.49024047"
                           z3="4.35599"
                           zFract="0.52643374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.82291"
                           xFract="0.99815329"
                           y3="2.85924"
                           yFract="0.32347149"
                           z3="5.61586"
                           zFract="0.6786926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89411"
                           xFract="0.21428442"
                           y3="4.37443"
                           yFract="0.49488793"
                           z3="6.69714"
                           zFract="0.80936835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80557"
                           xFract="0.99619158"
                           y3="5.67789"
                           yFract="0.64235095"
                           z3="7.99242"
                           zFract="0.96590661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.13027"
                           xFract="0.12786968"
                           y3="7.50828"
                           yFract="0.84942659"
                           z3="1.31697"
                           zFract="0.15915956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03507"
                           xFract="0.00396754"
                           y3="5.59103"
                           yFract="0.6325243"
                           z3="2.62699"
                           zFract="0.31747919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34069"
                           xFract="0.15167492"
                           y3="7.32817"
                           yFract="0.82905039"
                           z3="3.84899"
                           zFract="0.46516135"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01473"
                           xFract="0.00166643"
                           y3="5.92086"
                           yFract="0.66983862"
                           z3="5.41076"
                           zFract="0.65390568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19137"
                           xFract="0.13478205"
                           y3="7.60377"
                           yFract="0.86022957"
                           z3="7.18029"
                           zFract="0.8677584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01806"
                           xFract="0.34143911"
                           y3="8.77308"
                           yFract="0.99251592"
                           z3="0.16042"
                           zFract="0.01938721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.53428"
                           xFract="0.51297208"
                           y3="1.44593"
                           yFract="0.16358093"
                           z3="1.24803"
                           zFract="0.15082796"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05273"
                           xFract="0.34536139"
                           y3="0.0286"
                           yFract="0.00323557"
                           z3="2.67478"
                           zFract="0.32325474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65466"
                           xFract="0.52659091"
                           y3="1.54978"
                           yFract="0.17532968"
                           z3="4.05865"
                           zFract="0.49049936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06974"
                           xFract="0.34728577"
                           y3="8.76853"
                           yFract="0.99200117"
                           z3="5.75462"
                           zFract="0.69546214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48646"
                           xFract="0.50756211"
                           y3="1.49303"
                           yFract="0.16890944"
                           z3="6.9110"
                           zFract="0.83521394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96387"
                           xFract="0.33530849"
                           y3="2.91634"
                           yFract="0.32993132"
                           z3="8.18167"
                           zFract="0.98877801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21743"
                           xFract="0.47712621"
                           y3="4.48029"
                           yFract="0.50686408"
                           z3="1.18493"
                           zFract="0.14320215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.27241"
                           xFract="0.37021423"
                           y3="2.88305"
                           yFract="0.32616516"
                           z3="2.82695"
                           zFract="0.34164492"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06048"
                           xFract="0.45937015"
                           y3="4.66841"
                           yFract="0.52814647"
                           z3="4.29193"
                           zFract="0.5186919"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24255"
                           xFract="0.36683611"
                           y3="2.72814"
                           yFract="0.30863988"
                           z3="5.44914"
                           zFract="0.65854401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33102"
                           xFract="0.48997687"
                           y3="4.55376"
                           yFract="0.51517589"
                           z3="6.93534"
                           zFract="0.83815549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.83458"
                           xFract="0.32068165"
                           y3="6.21932"
                           yFract="0.70360399"
                           z3="0.0249"
                           zFract="0.00300924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44341"
                           xFract="0.50269178"
                           y3="7.34422"
                           yFract="0.83086616"
                           z3="1.4024"
                           zFract="0.16948401"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62509"
                           xFract="0.29698163"
                           y3="5.82197"
                           yFract="0.658651"
                           z3="2.6939"
                           zFract="0.32556545"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.32697"
                           xFract="0.48951869"
                           y3="7.14525"
                           yFract="0.80835629"
                           z3="4.19841"
                           zFract="0.50738975"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77903"
                           xFract="0.31439717"
                           y3="6.29372"
                           yFract="0.71202101"
                           z3="5.70469"
                           zFract="0.68942795"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66568"
                           xFract="0.52783762"
                           y3="7.14159"
                           yFract="0.80794223"
                           z3="7.01165"
                           zFract="0.84737777"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89924"
                           xFract="0.66739271"
                           y3="0.02971"
                           yFract="0.00336115"
                           z3="0.00551"
                           zFract="0.0006659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35863"
                           xFract="0.83249639"
                           y3="1.74683"
                           yFract="0.19762234"
                           z3="1.53408"
                           zFract="0.18539792"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83909"
                           xFract="0.66058782"
                           y3="8.80201"
                           yFract="0.99578883"
                           z3="2.79206"
                           zFract="0.33742836"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05049"
                           xFract="0.7976359"
                           y3="1.53711"
                           yFract="0.1738963"
                           z3="4.19051"
                           zFract="0.50643501"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93897"
                           xFract="0.67188744"
                           y3="8.53015"
                           yFract="0.96503277"
                           z3="5.49439"
                           zFract="0.6640126"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2576"
                           xFract="0.82106667"
                           y3="1.57497"
                           yFract="0.17817948"
                           z3="6.83142"
                           zFract="0.82559647"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7905"
                           xFract="0.65509074"
                           y3="2.89205"
                           yFract="0.32718335"
                           z3="0.04378"
                           zFract="0.00529094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61439"
                           xFract="0.86143103"
                           y3="4.18871"
                           yFract="0.47387706"
                           z3="1.23809"
                           zFract="0.14962669"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77999"
                           xFract="0.65390172"
                           y3="3.28428"
                           yFract="0.3715571"
                           z3="2.61184"
                           zFract="0.31564827"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.32226"
                           xFract="0.82838178"
                           y3="4.31614"
                           yFract="0.48829347"
                           z3="4.0964"
                           zFract="0.49506155"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.63359"
                           xFract="0.6373392"
                           y3="3.3195"
                           yFract="0.37554161"
                           z3="5.36183"
                           zFract="0.64799235"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.18409"
                           xFract="0.81275034"
                           y3="4.17564"
                           yFract="0.47239843"
                           z3="7.05476"
                           zFract="0.85258774"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.16348"
                           xFract="0.6972867"
                           y3="5.97138"
                           yFract="0.67555405"
                           z3="8.17022"
                           zFract="0.98739424"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38035"
                           xFract="0.83495362"
                           y3="7.39528"
                           yFract="0.83664268"
                           z3="1.30907"
                           zFract="0.15820482"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.00834"
                           xFract="0.67973541"
                           y3="5.77253"
                           yFract="0.65305776"
                           z3="2.77042"
                           zFract="0.33481311"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.2546"
                           xFract="0.82072727"
                           y3="7.20463"
                           yFract="0.81507407"
                           z3="4.09042"
                           zFract="0.49433885"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89358"
                           xFract="0.66675238"
                           y3="5.70508"
                           yFract="0.645427"
                           z3="5.54348"
                           zFract="0.66994527"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56009"
                           xFract="0.85528796"
                           y3="7.50336"
                           yFract="0.84886998"
                           z3="7.02041"
                           zFract="0.84843645"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;s2s4s8;s9;;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s19s26;s19s31;s8s10s14s15s16s26s28;s23s28s33;s10s12s16s18s23s28s30s34;s23s30s35;s20;s1s3;s32s34;s3s11s22s38;s34s36;s11s40;s20s26s38;s38s43;s20s22s26s27s38s40s43s44;s11s45;s22s24s28s29s30s40s46;s11s13s42s47;s13s30s36s48;s39;s32s34s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.890">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65002"
                           xFract="0.9785939"
                           y3="0.3473"
                           yFract="0.03929074"
                           z3="0.17771"
                           zFract="0.02147676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68814"
                           xFract="0.19098262"
                           y3="1.66673"
                           yFract="0.18856047"
                           z3="1.46361"
                           zFract="0.17688142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72585"
                           xFract="0.9871727"
                           y3="0.10196"
                           yFract="0.01153494"
                           z3="2.79168"
                           zFract="0.33738244"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56382"
                           xFract="0.17691806"
                           y3="1.48328"
                           yFract="0.16780641"
                           z3="4.26493"
                           zFract="0.51542888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07228"
                           xFract="0.00817718"
                           y3="0.02268"
                           yFract="0.00256583"
                           z3="5.34509"
                           zFract="0.64596928"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53321"
                           xFract="0.17345509"
                           y3="1.31825"
                           yFract="0.14913623"
                           z3="7.10482"
                           zFract="0.85863763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2227"
                           xFract="0.02519449"
                           y3="2.96479"
                           yFract="0.33541257"
                           z3="7.8932"
                           zFract="0.95391559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43467"
                           xFract="0.16230706"
                           y3="4.07842"
                           yFract="0.46139974"
                           z3="1.30063"
                           zFract="0.15718482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83583"
                           xFract="0.99961496"
                           y3="2.82204"
                           yFract="0.31926298"
                           z3="3.00095"
                           zFract="0.36267331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58089"
                           xFract="0.17884922"
                           y3="4.32033"
                           yFract="0.48876749"
                           z3="4.35188"
                           zFract="0.52593703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83283"
                           xFract="0.99927556"
                           y3="2.85547"
                           yFract="0.32304498"
                           z3="5.61008"
                           zFract="0.67799407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8988"
                           xFract="0.21481501"
                           y3="4.38685"
                           yFract="0.49629303"
                           z3="6.70523"
                           zFract="0.81034605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80131"
                           xFract="0.99570964"
                           y3="5.68227"
                           yFract="0.64284646"
                           z3="7.99408"
                           zFract="0.96610722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.13601"
                           xFract="0.12851906"
                           y3="7.50444"
                           yFract="0.84899217"
                           z3="1.32015"
                           zFract="0.15954387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04205"
                           xFract="0.0047572"
                           y3="5.57661"
                           yFract="0.63089294"
                           z3="2.62377"
                           zFract="0.31709004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33579"
                           xFract="0.15112057"
                           y3="7.32851"
                           yFract="0.82908886"
                           z3="3.84912"
                           zFract="0.46517706"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00409"
                           xFract="0.00046271"
                           y3="5.91984"
                           yFract="0.66972323"
                           z3="5.42125"
                           zFract="0.65517343"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18714"
                           xFract="0.1343035"
                           y3="7.60337"
                           yFract="0.86018431"
                           z3="7.18756"
                           zFract="0.868637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02703"
                           xFract="0.3424539"
                           y3="8.79222"
                           yFract="0.99468127"
                           z3="0.15953"
                           zFract="0.01927965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52786"
                           xFract="0.51224577"
                           y3="1.45686"
                           yFract="0.16481746"
                           z3="1.24961"
                           zFract="0.15101891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05342"
                           xFract="0.34543945"
                           y3="0.04117"
                           yFract="0.00465764"
                           z3="2.66786"
                           zFract="0.32241844"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63138"
                           xFract="0.5239572"
                           y3="1.54896"
                           yFract="0.17523691"
                           z3="4.06099"
                           zFract="0.49078215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06293"
                           xFract="0.34651534"
                           y3="8.76886"
                           yFract="0.99203851"
                           z3="5.74518"
                           zFract="0.69432129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50343"
                           xFract="0.50948196"
                           y3="1.48934"
                           yFract="0.16849199"
                           z3="6.92306"
                           zFract="0.83667142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.96828"
                           xFract="0.3358074"
                           y3="2.91287"
                           yFract="0.32953875"
                           z3="8.1849"
                           zFract="0.98916836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22778"
                           xFract="0.47829713"
                           y3="4.47522"
                           yFract="0.50629051"
                           z3="1.18223"
                           zFract="0.14287585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.26572"
                           xFract="0.36945737"
                           y3="2.88134"
                           yFract="0.3259717"
                           z3="2.8429"
                           zFract="0.34357252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05922"
                           xFract="0.4592276"
                           y3="4.66173"
                           yFract="0.52739075"
                           z3="4.30988"
                           zFract="0.52086121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23506"
                           xFract="0.36598875"
                           y3="2.71489"
                           yFract="0.30714088"
                           z3="5.44887"
                           zFract="0.65851138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.33054"
                           xFract="0.48992257"
                           y3="4.5555"
                           yFract="0.51537274"
                           z3="6.9303"
                           zFract="0.8375464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82611"
                           xFract="0.31972342"
                           y3="6.22988"
                           yFract="0.70479867"
                           z3="0.04051"
                           zFract="0.00489575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43286"
                           xFract="0.50149824"
                           y3="7.34067"
                           yFract="0.83046454"
                           z3="1.40742"
                           zFract="0.1700907"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63265"
                           xFract="0.29783691"
                           y3="5.82936"
                           yFract="0.65948705"
                           z3="2.68894"
                           zFract="0.32496602"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33148"
                           xFract="0.49002891"
                           y3="7.15338"
                           yFract="0.80927605"
                           z3="4.2090"
                           zFract="0.50866958"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78741"
                           xFract="0.31534522"
                           y3="6.29259"
                           yFract="0.71189317"
                           z3="5.6929"
                           zFract="0.6880031"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6677"
                           xFract="0.52806615"
                           y3="7.14363"
                           yFract="0.80817302"
                           z3="7.01263"
                           zFract="0.84749621"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89663"
                           xFract="0.66709744"
                           y3="0.03162"
                           yFract="0.00357723"
                           z3="0.02477"
                           zFract="0.00299352"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.35444"
                           xFract="0.83202237"
                           y3="1.75136"
                           yFract="0.19813483"
                           z3="1.50934"
                           zFract="0.18240802"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84054"
                           xFract="0.66075186"
                           y3="8.80763"
                           yFract="0.99642463"
                           z3="2.7880"
                           zFract="0.3369377"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04856"
                           xFract="0.79741756"
                           y3="1.52913"
                           yFract="0.17299351"
                           z3="4.17802"
                           zFract="0.50492556"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93323"
                           xFract="0.67123807"
                           y3="8.52063"
                           yFract="0.96395575"
                           z3="5.48739"
                           zFract="0.66316663"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27088"
                           xFract="0.82256906"
                           y3="1.5778"
                           yFract="0.17849964"
                           z3="6.83464"
                           zFract="0.82598561"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80512"
                           xFract="0.65674473"
                           y3="2.89392"
                           yFract="0.3273949"
                           z3="0.04378"
                           zFract="0.00529094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62135"
                           xFract="0.86221843"
                           y3="4.18479"
                           yFract="0.47343358"
                           z3="1.23261"
                           zFract="0.14896441"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74971"
                           xFract="0.65047608"
                           y3="3.28579"
                           yFract="0.37172793"
                           z3="2.59116"
                           zFract="0.31314903"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.33186"
                           xFract="0.82946785"
                           y3="4.32123"
                           yFract="0.48886931"
                           z3="4.09108"
                           zFract="0.49441861"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64313"
                           xFract="0.63841848"
                           y3="3.32215"
                           yFract="0.37584141"
                           z3="5.37981"
                           zFract="0.65016529"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.18018"
                           xFract="0.81230799"
                           y3="4.17838"
                           yFract="0.47270841"
                           z3="7.05379"
                           zFract="0.85247051"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.14754"
                           xFract="0.69548338"
                           y3="5.96521"
                           yFract="0.67485603"
                           z3="8.16932"
                           zFract="0.98728547"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38024"
                           xFract="0.83494117"
                           y3="7.37763"
                           yFract="0.8346459"
                           z3="1.31236"
                           zFract="0.15860243"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.02316"
                           xFract="0.68141203"
                           y3="5.78213"
                           yFract="0.65414382"
                           z3="2.77749"
                           zFract="0.33566754"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27418"
                           xFract="0.8229424"
                           y3="7.20597"
                           yFract="0.81522566"
                           z3="4.08512"
                           zFract="0.49369833"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89237"
                           xFract="0.66661549"
                           y3="5.7187"
                           yFract="0.64696786"
                           z3="5.52619"
                           zFract="0.66785572"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56952"
                           xFract="0.8563548"
                           y3="7.51402"
                           yFract="0.85007597"
                           z3="7.02759"
                           zFract="0.84930417"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;;;s9;s7s10;;;s8s10s14;s14s15;s10s16;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s19s26;s19s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s10s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9;s32s34;s3s9s11s22;s34s36;s11s40;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s11s45;s22s24s28s29s30s40s46;s11s13s42s47;s13s30s36s48;s39;s32s34s45s46s50;s39s41s51;s28s30s34s36s46s47s48s49s52;s13s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.891">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65962"
                           xFract="0.97967997"
                           y3="0.34621"
                           yFract="0.03916742"
                           z3="0.18327"
                           zFract="0.0221487"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69202"
                           xFract="0.19142158"
                           y3="1.65267"
                           yFract="0.18696983"
                           z3="1.4665"
                           zFract="0.17723068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70687"
                           xFract="0.98502545"
                           y3="0.11174"
                           yFract="0.01264137"
                           z3="2.79956"
                           zFract="0.33833476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55343"
                           xFract="0.17574261"
                           y3="1.48126"
                           yFract="0.16757788"
                           z3="4.25438"
                           zFract="0.51415388"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07149"
                           xFract="0.00808781"
                           y3="0.01682"
                           yFract="0.00190288"
                           z3="5.35813"
                           zFract="0.6475452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54329"
                           xFract="0.17459546"
                           y3="1.30783"
                           yFract="0.1479574"
                           z3="7.0974"
                           zFract="0.8577409"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22329"
                           xFract="0.02526124"
                           y3="2.96455"
                           yFract="0.33538542"
                           z3="7.88359"
                           zFract="0.95275419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42791"
                           xFract="0.16154229"
                           y3="4.06408"
                           yFract="0.45977742"
                           z3="1.29671"
                           zFract="0.15671108"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83227"
                           xFract="0.99921221"
                           y3="2.8277"
                           yFract="0.3199033"
                           z3="2.98893"
                           zFract="0.36122066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56685"
                           xFract="0.17726085"
                           y3="4.3070"
                           yFract="0.48725944"
                           z3="4.34659"
                           zFract="0.52529772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00383"
                           xFract="0.0004333"
                           y3="2.85202"
                           yFract="0.32265467"
                           z3="5.60267"
                           zFract="0.67709855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90184"
                           xFract="0.21515893"
                           y3="4.39957"
                           yFract="0.49773207"
                           z3="6.71415"
                           zFract="0.81142406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79799"
                           xFract="0.99533404"
                           y3="5.6865"
                           yFract="0.64332501"
                           z3="7.99659"
                           zFract="0.96641056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.14238"
                           xFract="0.12923971"
                           y3="7.49995"
                           yFract="0.8484842"
                           z3="1.32402"
                           zFract="0.16001157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04919"
                           xFract="0.00556496"
                           y3="5.56308"
                           yFract="0.62936226"
                           z3="2.62122"
                           zFract="0.31678187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33097"
                           xFract="0.15057527"
                           y3="7.32968"
                           yFract="0.82922122"
                           z3="3.85039"
                           zFract="0.46533054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83274"
                           xFract="0.99926538"
                           y3="5.91852"
                           yFract="0.66957389"
                           z3="5.43257"
                           zFract="0.65654148"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18337"
                           xFract="0.13387699"
                           y3="7.60311"
                           yFract="0.8601549"
                           z3="7.19345"
                           zFract="0.86934882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.03594"
                           xFract="0.34346191"
                           y3="8.81138"
                           yFract="0.99684888"
                           z3="0.15768"
                           zFract="0.01905607"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52054"
                           xFract="0.51141765"
                           y3="1.46797"
                           yFract="0.16607435"
                           z3="1.25289"
                           zFract="0.15141531"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0538"
                           xFract="0.34548244"
                           y3="0.05355"
                           yFract="0.00605822"
                           z3="2.6620"
                           zFract="0.32171024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.6082"
                           xFract="0.5213348"
                           y3="1.54611"
                           yFract="0.17491449"
                           z3="4.06388"
                           zFract="0.49113142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05589"
                           xFract="0.34571889"
                           y3="8.76911"
                           yFract="0.99206679"
                           z3="5.73481"
                           zFract="0.69306804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52135"
                           xFract="0.51150928"
                           y3="1.48458"
                           yFract="0.16795348"
                           z3="6.93502"
                           zFract="0.83811682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97359"
                           xFract="0.33640813"
                           y3="2.90881"
                           yFract="0.32907944"
                           z3="8.18798"
                           zFract="0.98954059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23848"
                           xFract="0.47950764"
                           y3="4.47144"
                           yFract="0.50586287"
                           z3="1.1799"
                           zFract="0.14259426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.25732"
                           xFract="0.36850707"
                           y3="2.88061"
                           yFract="0.32588912"
                           z3="2.85842"
                           zFract="0.34544816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05812"
                           xFract="0.45910316"
                           y3="4.65568"
                           yFract="0.5267063"
                           z3="4.32696"
                           zFract="0.52292538"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22568"
                           xFract="0.36492757"
                           y3="2.70217"
                           yFract="0.30570185"
                           z3="5.44946"
                           zFract="0.65858269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32991"
                           xFract="0.4898513"
                           y3="4.55757"
                           yFract="0.51560692"
                           z3="6.92594"
                           zFract="0.83701948"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81696"
                           xFract="0.31868827"
                           y3="6.23917"
                           yFract="0.70584966"
                           z3="0.0563"
                           zFract="0.00680401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42324"
                           xFract="0.50040991"
                           y3="7.33598"
                           yFract="0.82993395"
                           z3="1.41309"
                           zFract="0.17077593"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64128"
                           xFract="0.29881324"
                           y3="5.83671"
                           yFract="0.66031857"
                           z3="2.68282"
                           zFract="0.3242264"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.33659"
                           xFract="0.49060702"
                           y3="7.16251"
                           yFract="0.81030895"
                           z3="4.21824"
                           zFract="0.50978626"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79482"
                           xFract="0.31618352"
                           y3="6.29138"
                           yFract="0.71175629"
                           z3="5.68106"
                           zFract="0.6865722"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66811"
                           xFract="0.52811253"
                           y3="7.14738"
                           yFract="0.80859726"
                           z3="7.0131"
                           zFract="0.84755301"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89484"
                           xFract="0.66689493"
                           y3="0.03318"
                           yFract="0.00375372"
                           z3="0.04407"
                           zFract="0.00532598"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34936"
                           xFract="0.83144766"
                           y3="1.75521"
                           yFract="0.19857039"
                           z3="1.48431"
                           zFract="0.17938307"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84241"
                           xFract="0.66096342"
                           y3="8.81252"
                           yFract="0.99697785"
                           z3="2.78337"
                           zFract="0.33637815"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04763"
                           xFract="0.79731235"
                           y3="1.52148"
                           yFract="0.17212805"
                           z3="4.16578"
                           zFract="0.50344632"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92701"
                           xFract="0.67053439"
                           y3="8.51243"
                           yFract="0.96302807"
                           z3="5.48065"
                           zFract="0.66235209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28347"
                           xFract="0.82399339"
                           y3="1.57989"
                           yFract="0.17873609"
                           z3="6.83747"
                           zFract="0.82632763"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81968"
                           xFract="0.65839193"
                           y3="2.89668"
                           yFract="0.32770715"
                           z3="0.04376"
                           zFract="0.00528852"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62757"
                           xFract="0.86292211"
                           y3="4.18105"
                           yFract="0.47301047"
                           z3="1.22724"
                           zFract="0.14831543"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71898"
                           xFract="0.64699954"
                           y3="3.28673"
                           yFract="0.37183428"
                           z3="2.57093"
                           zFract="0.31070418"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.34277"
                           xFract="0.83070212"
                           y3="4.32659"
                           yFract="0.4894757"
                           z3="4.08632"
                           zFract="0.49384335"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65362"
                           xFract="0.63960523"
                           y3="3.32269"
                           yFract="0.3759025"
                           z3="5.39852"
                           zFract="0.65242644"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.17709"
                           xFract="0.81195841"
                           y3="4.1817"
                           yFract="0.47308401"
                           z3="7.05078"
                           zFract="0.85210675"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.13132"
                           xFract="0.69364838"
                           y3="5.95736"
                           yFract="0.67396794"
                           z3="8.17024"
                           zFract="0.98739666"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38067"
                           xFract="0.83498982"
                           y3="7.35964"
                           yFract="0.83261066"
                           z3="1.31671"
                           zFract="0.15912814"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.03679"
                           xFract="0.68295401"
                           y3="5.7917"
                           yFract="0.6552265"
                           z3="2.78328"
                           zFract="0.33636728"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.29546"
                           xFract="0.82534985"
                           y3="7.2079"
                           yFract="0.81544401"
                           z3="4.07952"
                           zFract="0.49302155"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89239"
                           xFract="0.66661776"
                           y3="5.73358"
                           yFract="0.64865127"
                           z3="5.50861"
                           zFract="0.66573113"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.57869"
                           xFract="0.85739222"
                           y3="7.52497"
                           yFract="0.85131477"
                           z3="7.03376"
                           zFract="0.85004983"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;;;s4s6s7s10;s7s10s11;;;s8s10s14;s14s15;s13;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s19s26;s19s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s10s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s40;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17s45;s22s24s28s29s30s40s46;s13s42s47;s13s30s36s48;s39;s32s34s45s46s50;s17s39s41s51;s28s30s34s36s46s47s48s49s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.892">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66947"
                           xFract="0.98079432"
                           y3="0.34512"
                           yFract="0.03904411"
                           z3="0.18895"
                           zFract="0.02283514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69454"
                           xFract="0.19170667"
                           y3="1.63744"
                           yFract="0.18524683"
                           z3="1.46959"
                           zFract="0.17760412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68745"
                           xFract="0.98282843"
                           y3="0.12234"
                           yFract="0.01384057"
                           z3="2.80758"
                           zFract="0.339304"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54362"
                           xFract="0.17463279"
                           y3="1.47879"
                           yFract="0.16729844"
                           z3="4.24299"
                           zFract="0.51277737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06976"
                           xFract="0.00789209"
                           y3="0.01088"
                           yFract="0.00123088"
                           z3="5.37176"
                           zFract="0.64919242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55405"
                           xFract="0.17581276"
                           y3="1.2968"
                           yFract="0.14670955"
                           z3="7.08807"
                           zFract="0.85661335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22325"
                           xFract="0.02525671"
                           y3="2.96455"
                           yFract="0.33538542"
                           z3="7.87586"
                           zFract="0.95182"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42161"
                           xFract="0.16082956"
                           y3="4.05111"
                           yFract="0.4583101"
                           z3="1.29338"
                           zFract="0.15630864"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82942"
                           xFract="0.99888978"
                           y3="2.8336"
                           yFract="0.32057078"
                           z3="2.97665"
                           zFract="0.35973659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.55251"
                           xFract="0.17563853"
                           y3="4.2935"
                           yFract="0.48573216"
                           z3="4.34019"
                           zFract="0.52452426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.01429"
                           xFract="0.00161666"
                           y3="2.84887"
                           yFract="0.32229831"
                           z3="5.59364"
                           zFract="0.67600725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90323"
                           xFract="0.21531618"
                           y3="4.41251"
                           yFract="0.499196"
                           z3="6.72383"
                           zFract="0.81259391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79563"
                           xFract="0.99506705"
                           y3="5.69054"
                           yFract="0.64378207"
                           z3="7.99998"
                           zFract="0.96682026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.14928"
                           xFract="0.13002032"
                           y3="7.49496"
                           yFract="0.84791968"
                           z3="1.32868"
                           zFract="0.16057474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05651"
                           xFract="0.00639309"
                           y3="5.55055"
                           yFract="0.62794472"
                           z3="2.61934"
                           zFract="0.31655466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3262"
                           xFract="0.15003563"
                           y3="7.33166"
                           yFract="0.82944522"
                           z3="3.85275"
                           zFract="0.46561576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82231"
                           xFract="0.99808541"
                           y3="5.91688"
                           yFract="0.66938836"
                           z3="5.44468"
                           zFract="0.65800501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18019"
                           xFract="0.13351723"
                           y3="7.60296"
                           yFract="0.86013793"
                           z3="7.19791"
                           zFract="0.86988782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04478"
                           xFract="0.34446199"
                           y3="8.8303"
                           yFract="0.99898934"
                           z3="0.15484"
                           zFract="0.01871285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.51242"
                           xFract="0.51049902"
                           y3="1.47931"
                           yFract="0.16735727"
                           z3="1.25784"
                           zFract="0.15201353"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05388"
                           xFract="0.3454915"
                           y3="0.0656"
                           yFract="0.00742146"
                           z3="2.65732"
                           zFract="0.32114465"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58553"
                           xFract="0.51877009"
                           y3="1.54113"
                           yFract="0.17435109"
                           z3="4.06734"
                           zFract="0.49154957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04869"
                           xFract="0.34490434"
                           y3="8.7693"
                           yFract="0.99208828"
                           z3="5.72355"
                           zFract="0.69170724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54005"
                           xFract="0.51362485"
                           y3="1.4788"
                           yFract="0.16729957"
                           z3="6.94665"
                           zFract="0.83952234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97973"
                           xFract="0.33710276"
                           y3="2.9042"
                           yFract="0.3285579"
                           z3="8.19081"
                           zFract="0.9898826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24932"
                           xFract="0.48073399"
                           y3="4.4691"
                           yFract="0.50559814"
                           z3="1.17783"
                           zFract="0.14234409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.24709"
                           xFract="0.36734973"
                           y3="2.88101"
                           yFract="0.32593437"
                           z3="2.87335"
                           zFract="0.34725249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05716"
                           xFract="0.45899455"
                           y3="4.65027"
                           yFract="0.52609426"
                           z3="4.34307"
                           zFract="0.52487232"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21442"
                           xFract="0.3636537"
                           y3="2.69008"
                           yFract="0.30433408"
                           z3="5.45114"
                           zFract="0.65878572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32913"
                           xFract="0.48976305"
                           y3="4.56001"
                           yFract="0.51588297"
                           z3="6.9223"
                           zFract="0.83657957"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80722"
                           xFract="0.31758636"
                           y3="6.24708"
                           yFract="0.70674454"
                           z3="0.07209"
                           zFract="0.00871228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41463"
                           xFract="0.49943584"
                           y3="7.33022"
                           yFract="0.82928231"
                           z3="1.41942"
                           zFract="0.17154093"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.65093"
                           xFract="0.29990496"
                           y3="5.8439"
                           yFract="0.66113199"
                           z3="2.67568"
                           zFract="0.32336351"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34224"
                           xFract="0.49124621"
                           y3="7.1726"
                           yFract="0.81145045"
                           z3="4.22593"
                           zFract="0.51071562"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80114"
                           xFract="0.31689852"
                           y3="6.29009"
                           yFract="0.71161034"
                           z3="5.66931"
                           zFract="0.68515218"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66681"
                           xFract="0.52796546"
                           y3="7.15286"
                           yFract="0.80921722"
                           z3="7.01306"
                           zFract="0.84754818"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89395"
                           xFract="0.66679424"
                           y3="0.0343"
                           yFract="0.00388043"
                           z3="0.06333"
                           zFract="0.00765361"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.34348"
                           xFract="0.83078244"
                           y3="1.75838"
                           yFract="0.19892901"
                           z3="1.45922"
                           zFract="0.17635087"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84464"
                           xFract="0.6612157"
                           y3="8.81664"
                           yFract="0.99744395"
                           z3="2.77816"
                           zFract="0.33574851"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0476"
                           xFract="0.79730895"
                           y3="1.5143"
                           yFract="0.17131576"
                           z3="4.15389"
                           zFract="0.50200938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92044"
                           xFract="0.66979111"
                           y3="8.50562"
                           yFract="0.96225764"
                           z3="5.47418"
                           zFract="0.66157017"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29528"
                           xFract="0.82532948"
                           y3="1.58113"
                           yFract="0.17887637"
                           z3="6.83989"
                           zFract="0.82662009"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83398"
                           xFract="0.66000972"
                           y3="2.90031"
                           yFract="0.32811782"
                           z3="0.04366"
                           zFract="0.00527643"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63295"
                           xFract="0.86353076"
                           y3="4.17752"
                           yFract="0.47261111"
                           z3="1.22202"
                           zFract="0.14768458"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68827"
                           xFract="0.64352526"
                           y3="3.2871"
                           yFract="0.37187614"
                           z3="2.55149"
                           zFract="0.3083548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.35475"
                           xFract="0.83205744"
                           y3="4.33204"
                           yFract="0.49009227"
                           z3="4.08215"
                           zFract="0.4933394"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66499"
                           xFract="0.64089154"
                           y3="3.32103"
                           yFract="0.3757147"
                           z3="5.4177"
                           zFract="0.6547444"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.17498"
                           xFract="0.8117197"
                           y3="4.18571"
                           yFract="0.47353767"
                           z3="7.04568"
                           zFract="0.8514904"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.11497"
                           xFract="0.69179867"
                           y3="5.94791"
                           yFract="0.67289884"
                           z3="8.17297"
                           zFract="0.98772659"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38169"
                           xFract="0.83510522"
                           y3="7.34142"
                           yFract="0.83054939"
                           z3="1.32203"
                           zFract="0.15977107"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04906"
                           xFract="0.68434214"
                           y3="5.80114"
                           yFract="0.65629446"
                           z3="2.78773"
                           zFract="0.33690507"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.31839"
                           xFract="0.82794396"
                           y3="7.21052"
                           yFract="0.81574041"
                           z3="4.07365"
                           zFract="0.49231215"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89367"
                           xFract="0.66676256"
                           y3="5.7496"
                           yFract="0.65046364"
                           z3="5.49087"
                           zFract="0.6635872"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.58733"
                           xFract="0.85836968"
                           y3="7.53612"
                           yFract="0.85257619"
                           z3="7.03897"
                           zFract="0.85067947"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;;;s4s6s7s10;s7s10;;;s8s10s14;s14s15;s13;;s14;;s2s4s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s19s26;s19s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17s45;s22s24s28s29s30s40s46;s13s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s51;s28s30s34s36s46s47s48s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.893">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67957"
                           xFract="0.98193695"
                           y3="0.3440"
                           yFract="0.0389174"
                           z3="0.19476"
                           zFract="0.0235373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69562"
                           xFract="0.19182885"
                           y3="1.62125"
                           yFract="0.18341522"
                           z3="1.47283"
                           zFract="0.17799568"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66773"
                           xFract="0.98059747"
                           y3="0.13366"
                           yFract="0.01512122"
                           z3="2.81562"
                           zFract="0.34027566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53439"
                           xFract="0.17358858"
                           y3="1.4758"
                           yFract="0.16696018"
                           z3="4.2308"
                           zFract="0.51130417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06713"
                           xFract="0.00759455"
                           y3="0.00496"
                           yFract="0.00056113"
                           z3="5.38586"
                           zFract="0.65089645"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5653"
                           xFract="0.17708549"
                           y3="1.2854"
                           yFract="0.14541985"
                           z3="7.07693"
                           zFract="0.85526705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22266"
                           xFract="0.02518997"
                           y3="2.96467"
                           yFract="0.33539899"
                           z3="7.86995"
                           zFract="0.95110576"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.4159"
                           xFract="0.16018357"
                           y3="4.03955"
                           yFract="0.4570023"
                           z3="1.29065"
                           zFract="0.15597871"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82721"
                           xFract="0.99863976"
                           y3="2.8396"
                           yFract="0.32124957"
                           z3="2.96411"
                           zFract="0.35822109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.53802"
                           xFract="0.17399925"
                           y3="4.28001"
                           yFract="0.48420601"
                           z3="4.33277"
                           zFract="0.52362753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02484"
                           xFract="0.0028102"
                           y3="2.8460"
                           yFract="0.32197362"
                           z3="5.5831"
                           zFract="0.67473346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90296"
                           xFract="0.21528564"
                           y3="4.42562"
                           yFract="0.50067916"
                           z3="6.73419"
                           zFract="0.81384595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79422"
                           xFract="0.99490753"
                           y3="5.69436"
                           yFract="0.64421423"
                           z3="8.00425"
                           zFract="0.9673363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.15658"
                           xFract="0.13084619"
                           y3="7.48962"
                           yFract="0.84731555"
                           z3="1.33422"
                           zFract="0.16124427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06405"
                           xFract="0.0072461"
                           y3="5.53914"
                           yFract="0.62665388"
                           z3="2.61813"
                           zFract="0.31640843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32147"
                           xFract="0.14950052"
                           y3="7.33441"
                           yFract="0.82975634"
                           z3="3.85617"
                           zFract="0.46602907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81215"
                           xFract="0.99693599"
                           y3="5.91489"
                           yFract="0.66916323"
                           z3="5.45756"
                           zFract="0.65956159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17776"
                           xFract="0.13324232"
                           y3="7.60289"
                           yFract="0.86013001"
                           z3="7.2009"
                           zFract="0.87024917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.05353"
                           xFract="0.3454519"
                           y3="0.00951"
                           yFract="0.00107589"
                           z3="0.15101"
                           zFract="0.01824999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50362"
                           xFract="0.50950345"
                           y3="1.49089"
                           yFract="0.16866734"
                           z3="1.26444"
                           zFract="0.15281116"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05369"
                           xFract="0.34547"
                           y3="0.07713"
                           yFract="0.00872587"
                           z3="2.6539"
                           zFract="0.32073134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56378"
                           xFract="0.51630947"
                           y3="1.53394"
                           yFract="0.17353767"
                           z3="4.07139"
                           zFract="0.49203902"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04143"
                           xFract="0.344083"
                           y3="8.76943"
                           yFract="0.99210299"
                           z3="5.71147"
                           zFract="0.69024734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55935"
                           xFract="0.5158083"
                           y3="1.47205"
                           yFract="0.16653593"
                           z3="6.95771"
                           zFract="0.84085897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9866"
                           xFract="0.33787998"
                           y3="2.89906"
                           yFract="0.3279764"
                           z3="8.19332"
                           zFract="0.99018594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26005"
                           xFract="0.4819479"
                           y3="4.46834"
                           yFract="0.50551216"
                           z3="1.17589"
                           zFract="0.14210964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.23495"
                           xFract="0.3659763"
                           y3="2.88263"
                           yFract="0.32611764"
                           z3="2.8875"
                           zFract="0.34896256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05631"
                           xFract="0.45889839"
                           y3="4.64546"
                           yFract="0.52555009"
                           z3="4.35808"
                           zFract="0.52668632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20135"
                           xFract="0.36217507"
                           y3="2.67868"
                           yFract="0.30304438"
                           z3="5.45412"
                           zFract="0.65914586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32821"
                           xFract="0.48965897"
                           y3="4.56284"
                           yFract="0.51620313"
                           z3="6.91938"
                           zFract="0.83622668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79703"
                           xFract="0.31643355"
                           y3="6.25353"
                           yFract="0.70747424"
                           z3="0.08769"
                           zFract="0.01059759"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4071"
                           xFract="0.49858396"
                           y3="7.32347"
                           yFract="0.82851867"
                           z3="1.42642"
                           zFract="0.1723869"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66153"
                           xFract="0.30110416"
                           y3="5.85086"
                           yFract="0.66191938"
                           z3="2.66768"
                           zFract="0.32239669"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.34837"
                           xFract="0.49193971"
                           y3="7.1836"
                           yFract="0.8126949"
                           z3="4.23187"
                           zFract="0.51143348"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80623"
                           xFract="0.31747436"
                           y3="6.28873"
                           yFract="0.71145649"
                           z3="5.65776"
                           zFract="0.68375633"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66377"
                           xFract="0.52762154"
                           y3="7.16007"
                           yFract="0.81003291"
                           z3="7.01256"
                           zFract="0.84748775"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8940"
                           xFract="0.6667999"
                           y3="0.03491"
                           yFract="0.00394944"
                           z3="0.08252"
                           zFract="0.00997278"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.33687"
                           xFract="0.83003464"
                           y3="1.76083"
                           yFract="0.19920619"
                           z3="1.43433"
                           zFract="0.17334285"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84718"
                           xFract="0.66150306"
                           y3="8.81995"
                           yFract="0.99781842"
                           z3="2.77238"
                           zFract="0.33504998"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04837"
                           xFract="0.79739606"
                           y3="1.50771"
                           yFract="0.17057022"
                           z3="4.14247"
                           zFract="0.50062924"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9137"
                           xFract="0.6690286"
                           y3="8.50028"
                           yFract="0.96165352"
                           z3="5.46802"
                           zFract="0.66082571"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30624"
                           xFract="0.82656941"
                           y3="1.58148"
                           yFract="0.17891597"
                           z3="6.84186"
                           zFract="0.82685817"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84779"
                           xFract="0.66157207"
                           y3="2.90478"
                           yFract="0.32862352"
                           z3="0.04343"
                           zFract="0.00524864"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.6374"
                           xFract="0.86403419"
                           y3="4.17426"
                           yFract="0.4722423"
                           z3="1.21701"
                           zFract="0.14707911"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.65801"
                           xFract="0.64010188"
                           y3="3.28689"
                           yFract="0.37185238"
                           z3="2.53319"
                           zFract="0.30614319"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.36756"
                           xFract="0.83350666"
                           y3="4.33745"
                           yFract="0.49070431"
                           z3="4.07861"
                           zFract="0.49291158"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67712"
                           xFract="0.64226383"
                           y3="3.31712"
                           yFract="0.37527236"
                           z3="5.43708"
                           zFract="0.65708653"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.1740"
                           xFract="0.81160883"
                           y3="4.19052"
                           yFract="0.47408183"
                           z3="7.03847"
                           zFract="0.85061905"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09862"
                           xFract="0.68994896"
                           y3="5.93696"
                           yFract="0.67166005"
                           z3="8.17749"
                           zFract="0.98827284"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.38335"
                           xFract="0.83529301"
                           y3="7.32309"
                           yFract="0.82847568"
                           z3="1.32826"
                           zFract="0.16052399"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05987"
                           xFract="0.6855651"
                           y3="5.81032"
                           yFract="0.65733301"
                           z3="2.79085"
                           zFract="0.33728213"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34287"
                           xFract="0.83071343"
                           y3="7.21391"
                           yFract="0.81612393"
                           z3="4.06755"
                           zFract="0.49157495"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.89624"
                           xFract="0.66705331"
                           y3="5.76656"
                           yFract="0.65238236"
                           z3="5.47312"
                           zFract="0.66144206"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.5952"
                           xFract="0.85926003"
                           y3="7.54737"
                           yFract="0.85384892"
                           z3="7.0433"
                           zFract="0.85120277"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s4;s5;s6;s2;;;s4s6s7s10;s7s10;;;s8s10s14;s14s15;s13;;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s10s12s22s24s27s28;s12s25s28s29;s14s26;s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17s45;s22s24s28s29s30s40s46;s13s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s51;s28s30s34s36s46s47s48s51s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.894">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68992"
                           xFract="0.98310787"
                           y3="0.34284"
                           yFract="0.03878617"
                           z3="0.20072"
                           zFract="0.02425758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69519"
                           xFract="0.1917802"
                           y3="1.6043"
                           yFract="0.18149764"
                           z3="1.47614"
                           zFract="0.1783957"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64789"
                           xFract="0.97835293"
                           y3="0.14554"
                           yFract="0.01646523"
                           z3="2.82352"
                           zFract="0.34123039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52573"
                           xFract="0.17260886"
                           y3="1.47223"
                           yFract="0.1665563"
                           z3="4.21786"
                           zFract="0.50974033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06367"
                           xFract="0.00720311"
                           y3="8.8384"
                           yFract="0.9999057"
                           z3="5.40027"
                           zFract="0.65263793"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57685"
                           xFract="0.17839216"
                           y3="1.27388"
                           yFract="0.14411657"
                           z3="7.06412"
                           zFract="0.85371892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22164"
                           xFract="0.02507457"
                           y3="2.96482"
                           yFract="0.33541596"
                           z3="7.86578"
                           zFract="0.95060181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41089"
                           xFract="0.15961678"
                           y3="4.02946"
                           yFract="0.45586079"
                           z3="1.28853"
                           zFract="0.1557225"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82558"
                           xFract="0.99845535"
                           y3="2.84553"
                           yFract="0.32192045"
                           z3="2.95133"
                           zFract="0.35667659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.52357"
                           xFract="0.17236449"
                           y3="4.26673"
                           yFract="0.48270362"
                           z3="4.32441"
                           zFract="0.5226172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03536"
                           xFract="0.00400035"
                           y3="2.84338"
                           yFract="0.32167721"
                           z3="5.57119"
                           zFract="0.6732941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90106"
                           xFract="0.21507068"
                           y3="4.4388"
                           yFract="0.50217024"
                           z3="6.74515"
                           zFract="0.81517049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79373"
                           xFract="0.9948521"
                           y3="5.69793"
                           yFract="0.64461811"
                           z3="8.00942"
                           zFract="0.96796111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.16414"
                           xFract="0.13170146"
                           y3="7.48409"
                           yFract="0.84668993"
                           z3="1.34071"
                           zFract="0.1620286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07185"
                           xFract="0.00812853"
                           y3="5.52896"
                           yFract="0.6255022"
                           z3="2.6176"
                           zFract="0.31634438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3168"
                           xFract="0.14897219"
                           y3="7.33791"
                           yFract="0.8301523"
                           z3="3.86056"
                           zFract="0.46655962"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80235"
                           xFract="0.9958273"
                           y3="5.91253"
                           yFract="0.66889623"
                           z3="5.47115"
                           zFract="0.66120398"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17622"
                           xFract="0.1330681"
                           y3="7.60288"
                           yFract="0.86012888"
                           z3="7.20242"
                           zFract="0.87043287"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.06221"
                           xFract="0.34643388"
                           y3="0.02722"
                           yFract="0.00307945"
                           z3="0.14622"
                           zFract="0.0176711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.49429"
                           xFract="0.50844793"
                           y3="1.50273"
                           yFract="0.17000682"
                           z3="1.2726"
                           zFract="0.15379732"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05325"
                           xFract="0.34542022"
                           y3="0.08793"
                           yFract="0.0099477"
                           z3="2.65182"
                           zFract="0.32047996"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54328"
                           xFract="0.51399027"
                           y3="1.52453"
                           yFract="0.1724731"
                           z3="4.07604"
                           zFract="0.49260099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.03418"
                           xFract="0.3432628"
                           y3="8.76953"
                           yFract="0.9921143"
                           z3="5.69862"
                           zFract="0.68869438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.57907"
                           xFract="0.51803926"
                           y3="1.46441"
                           yFract="0.1656716"
                           z3="6.96798"
                           zFract="0.84210013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99409"
                           xFract="0.33872733"
                           y3="2.89343"
                           yFract="0.32733947"
                           z3="8.19543"
                           zFract="0.99044094"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27043"
                           xFract="0.48312221"
                           y3="4.46931"
                           yFract="0.5056219"
                           z3="1.17394"
                           zFract="0.14187398"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.22085"
                           xFract="0.36438114"
                           y3="2.88557"
                           yFract="0.32645025"
                           z3="2.90075"
                           zFract="0.35056386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0556"
                           xFract="0.45881806"
                           y3="4.64122"
                           yFract="0.52507041"
                           z3="4.37194"
                           zFract="0.52836134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18658"
                           xFract="0.36050411"
                           y3="2.66807"
                           yFract="0.30184405"
                           z3="5.45859"
                           zFract="0.65968607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32714"
                           xFract="0.48953792"
                           y3="4.56607"
                           yFract="0.51656855"
                           z3="6.9172"
                           zFract="0.83596322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78652"
                           xFract="0.31524453"
                           y3="6.25841"
                           yFract="0.70802632"
                           z3="0.10292"
                           zFract="0.01243817"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4007"
                           xFract="0.49785991"
                           y3="7.31584"
                           yFract="0.82765547"
                           z3="1.43405"
                           zFract="0.17330901"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6730"
                           xFract="0.30240179"
                           y3="5.85748"
                           yFract="0.66266832"
                           z3="2.6590"
                           zFract="0.32134769"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.35487"
                           xFract="0.49267507"
                           y3="7.19544"
                           yFract="0.81403438"
                           z3="4.23589"
                           zFract="0.51191931"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81002"
                           xFract="0.31790313"
                           y3="6.28731"
                           yFract="0.71129584"
                           z3="5.64652"
                           zFract="0.68239794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65898"
                           xFract="0.52707964"
                           y3="7.16894"
                           yFract="0.81103639"
                           z3="7.01164"
                           zFract="0.84737657"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89502"
                           xFract="0.66691529"
                           y3="0.03493"
                           yFract="0.0039517"
                           z3="0.1016"
                           zFract="0.01227865"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32968"
                           xFract="0.82922122"
                           y3="1.76254"
                           yFract="0.19939964"
                           z3="1.4099"
                           zFract="0.17039041"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84999"
                           xFract="0.66182096"
                           y3="8.82243"
                           yFract="0.99809899"
                           z3="2.76603"
                           zFract="0.33428256"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04984"
                           xFract="0.79756237"
                           y3="1.50186"
                           yFract="0.1699084"
                           z3="4.13163"
                           zFract="0.49931919"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90698"
                           xFract="0.66826835"
                           y3="8.49647"
                           yFract="0.96122249"
                           z3="5.46219"
                           zFract="0.66012114"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31631"
                           xFract="0.82770865"
                           y3="1.58087"
                           yFract="0.17884696"
                           z3="6.84335"
                           zFract="0.82703824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86088"
                           xFract="0.66305297"
                           y3="2.91009"
                           yFract="0.32922425"
                           z3="0.0430"
                           zFract="0.00519667"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64084"
                           xFract="0.86442337"
                           y3="4.17131"
                           yFract="0.47190857"
                           z3="1.21223"
                           zFract="0.14650143"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62867"
                           xFract="0.63678259"
                           y3="3.28608"
                           yFract="0.37176074"
                           z3="2.51642"
                           zFract="0.30411649"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.38094"
                           xFract="0.83502037"
                           y3="4.34268"
                           yFract="0.49129599"
                           z3="4.07573"
                           zFract="0.49256352"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.68989"
                           xFract="0.64370853"
                           y3="3.31096"
                           yFract="0.37457547"
                           z3="5.45639"
                           zFract="0.6594202"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.17432"
                           xFract="0.81164504"
                           y3="4.19625"
                           yFract="0.47473008"
                           z3="7.02919"
                           zFract="0.84949753"/>
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                           id="a49"
                           x3="6.08238"
                           xFract="0.6881117"
                           y3="5.92466"
                           yFract="0.67026852"
                           z3="8.18373"
                           zFract="0.98902696"/>
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                           id="a50"
                           x3="7.38569"
                           xFract="0.83555774"
                           y3="7.30475"
                           yFract="0.82640084"
                           z3="1.33527"
                           zFract="0.16137116"/>
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                           id="a51"
                           x3="6.06909"
                           xFract="0.68660818"
                           y3="5.81914"
                           yFract="0.65833084"
                           z3="2.79265"
                           zFract="0.33749967"/>
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                           id="a52"
                           x3="7.36878"
                           xFract="0.83364468"
                           y3="7.21811"
                           yFract="0.81659909"
                           z3="4.06128"
                           zFract="0.4908172"/>
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                           id="a53"
                           x3="5.90009"
                           xFract="0.66748887"
                           y3="5.78429"
                           yFract="0.65438819"
                           z3="5.45553"
                           zFract="0.65931626"/>
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                           id="a54"
                           x3="7.60208"
                           xFract="0.86003837"
                           y3="7.55861"
                           yFract="0.85512053"
                           z3="7.04681"
                           zFract="0.85162696"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s6;s2;;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s25s28s29;s14s26;s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17s45;s22s24s28s29s30s40s46;s13s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s51;s28s30s34s36s46s47s48s51s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.895">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.70049"
                           xFract="0.98430367"
                           y3="0.34162"
                           yFract="0.03864815"
                           z3="0.20682"
                           zFract="0.02499478"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69318"
                           xFract="0.19155281"
                           y3="1.58684"
                           yFract="0.17952235"
                           z3="1.47944"
                           zFract="0.17879452"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62812"
                           xFract="0.97611631"
                           y3="0.15785"
                           yFract="0.01785788"
                           z3="2.83113"
                           zFract="0.34215008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51762"
                           xFract="0.17169136"
                           y3="1.46802"
                           yFract="0.16608001"
                           z3="4.20422"
                           zFract="0.5080919"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05943"
                           xFract="0.00672343"
                           y3="8.83284"
                           yFract="0.99927669"
                           z3="5.41484"
                           zFract="0.65439876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58846"
                           xFract="0.17970563"
                           y3="1.26247"
                           yFract="0.14282573"
                           z3="7.04978"
                           zFract="0.85198589"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22028"
                           xFract="0.02492071"
                           y3="2.96488"
                           yFract="0.33542275"
                           z3="7.86321"
                           zFract="0.95029121"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40671"
                           xFract="0.15914389"
                           y3="4.02084"
                           yFract="0.4548856"
                           z3="1.28698"
                           zFract="0.15553518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82446"
                           xFract="0.99832864"
                           y3="2.85125"
                           yFract="0.32256756"
                           z3="2.93829"
                           zFract="0.35510067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.50935"
                           xFract="0.17075576"
                           y3="4.25385"
                           yFract="0.48124648"
                           z3="4.31522"
                           zFract="0.52150657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04569"
                           xFract="0.005169"
                           y3="2.84095"
                           yFract="0.3214023"
                           z3="5.55811"
                           zFract="0.67171335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89755"
                           xFract="0.21467359"
                           y3="4.45199"
                           yFract="0.50366245"
                           z3="6.75662"
                           zFract="0.81655668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79413"
                           xFract="0.99489735"
                           y3="5.70123"
                           yFract="0.64499145"
                           z3="8.01549"
                           zFract="0.96869468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17181"
                           xFract="0.13256919"
                           y3="7.47853"
                           yFract="0.84606092"
                           z3="1.34819"
                           zFract="0.16293258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07992"
                           xFract="0.00904151"
                           y3="5.52011"
                           yFract="0.62450098"
                           z3="2.6177"
                           zFract="0.31635646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3122"
                           xFract="0.14845179"
                           y3="7.34209"
                           yFract="0.83062519"
                           z3="3.86587"
                           zFract="0.46720135"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7930"
                           xFract="0.99476951"
                           y3="5.90976"
                           yFract="0.66858286"
                           z3="5.48541"
                           zFract="0.66292734"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17567"
                           xFract="0.13300588"
                           y3="7.60286"
                           yFract="0.86012662"
                           z3="7.20251"
                           zFract="0.87044375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07082"
                           xFract="0.34740795"
                           y3="0.04396"
                           yFract="0.00497328"
                           z3="0.14052"
                           zFract="0.01698224"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48457"
                           xFract="0.50734829"
                           y3="1.51478"
                           yFract="0.17137006"
                           z3="1.28224"
                           zFract="0.15496234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05261"
                           xFract="0.34534782"
                           y3="0.09782"
                           yFract="0.01106657"
                           z3="2.65112"
                           zFract="0.32039537"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52428"
                           xFract="0.51184076"
                           y3="1.51295"
                           yFract="0.17116303"
                           z3="4.08127"
                           zFract="0.49323305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02702"
                           xFract="0.34245277"
                           y3="8.76957"
                           yFract="0.99211883"
                           z3="5.68503"
                           zFract="0.68705199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59903"
                           xFract="0.52029738"
                           y3="1.45596"
                           yFract="0.16471564"
                           z3="6.97727"
                           zFract="0.84322285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00207"
                           xFract="0.33963013"
                           y3="2.88737"
                           yFract="0.32665389"
                           z3="8.19709"
                           zFract="0.99064156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28017"
                           xFract="0.48422411"
                           y3="4.47217"
                           yFract="0.50594545"
                           z3="1.17182"
                           zFract="0.14161777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.20482"
                           xFract="0.36256764"
                           y3="2.88986"
                           yFract="0.32693559"
                           z3="2.91297"
                           zFract="0.35204068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05505"
                           xFract="0.45875584"
                           y3="4.63749"
                           yFract="0.52464843"
                           z3="4.38457"
                           zFract="0.52988771"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17021"
                           xFract="0.35865214"
                           y3="2.65832"
                           yFract="0.30074101"
                           z3="5.46467"
                           zFract="0.66042086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32593"
                           xFract="0.48940103"
                           y3="4.56973"
                           yFract="0.51698261"
                           z3="6.91572"
                           zFract="0.83578436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7758"
                           xFract="0.31403175"
                           y3="6.26167"
                           yFract="0.70839513"
                           z3="0.11757"
                           zFract="0.01420867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39548"
                           xFract="0.49726936"
                           y3="7.30744"
                           yFract="0.82670517"
                           z3="1.44226"
                           zFract="0.17430121"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68523"
                           xFract="0.30378539"
                           y3="5.86372"
                           yFract="0.66337426"
                           z3="2.64984"
                           zFract="0.32024067"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.3616"
                           xFract="0.49343645"
                           y3="7.20804"
                           yFract="0.81545985"
                           z3="4.23782"
                           zFract="0.51215256"/>
                     <atom elementType="Cu"
                           id="a35"
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                           xFract="0.31817578"
                           y3="6.28582"
                           yFract="0.71112727"
                           z3="5.63569"
                           zFract="0.68108911"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65249"
                           xFract="0.52634541"
                           y3="7.17938"
                           yFract="0.81221748"
                           z3="7.01039"
                           zFract="0.8472255"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89703"
                           xFract="0.66714269"
                           y3="0.0343"
                           yFract="0.00388043"
                           z3="0.12054"
                           zFract="0.0145676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.32201"
                           xFract="0.8283535"
                           y3="1.76346"
                           yFract="0.19950372"
                           z3="1.38621"
                           zFract="0.16752741"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8530"
                           xFract="0.66216149"
                           y3="8.82404"
                           yFract="0.99828113"
                           z3="2.75914"
                           zFract="0.33344989"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05187"
                           xFract="0.79779203"
                           y3="1.4969"
                           yFract="0.16934726"
                           z3="4.12151"
                           zFract="0.49809616"/>
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                           id="a41"
                           x3="5.90046"
                           xFract="0.66753073"
                           y3="8.49425"
                           yFract="0.96097133"
                           z3="5.45672"
                           zFract="0.65946008"/>
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                           id="a42"
                           x3="7.32544"
                           xFract="0.82874154"
                           y3="1.57928"
                           yFract="0.17866708"
                           z3="6.84434"
                           zFract="0.82715789"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8730"
                           xFract="0.66442413"
                           y3="2.91623"
                           yFract="0.32991888"
                           z3="0.04225"
                           zFract="0.00510603"/>
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                           xFract="0.86469262"
                           y3="4.16875"
                           yFract="0.47161895"
                           z3="1.20775"
                           zFract="0.14596001"/>
                     <atom elementType="Cu"
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                           x3="5.6007"
                           xFract="0.63361829"
                           y3="3.28464"
                           yFract="0.37159783"
                           z3="2.50154"
                           zFract="0.3023182"/>
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                           x3="7.39467"
                           xFract="0.83657367"
                           y3="4.34764"
                           yFract="0.49185713"
                           z3="4.07356"
                           zFract="0.49230127"/>
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                           xFract="0.64520413"
                           y3="3.30257"
                           yFract="0.37362629"
                           z3="5.47537"
                           zFract="0.66171398"/>
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                           xFract="0.81184189"
                           y3="4.20299"
                           yFract="0.47549259"
                           z3="7.01791"
                           zFract="0.84813431"/>
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                           xFract="0.6862982"
                           y3="5.91119"
                           yFract="0.66874464"
                           z3="8.19159"
                           zFract="0.98997687"/>
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                           xFract="0.83590393"
                           y3="7.28654"
                           yFract="0.82434071"
                           z3="1.34294"
                           zFract="0.16229811"/>
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                           x3="6.07664"
                           xFract="0.68746232"
                           y3="5.82748"
                           yFract="0.65927436"
                           z3="2.79319"
                           zFract="0.33756493"/>
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                           xFract="0.83671848"
                           y3="7.22314"
                           yFract="0.81716814"
                           z3="4.05486"
                           zFract="0.49004132"/>
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                           id="a53"
                           x3="5.9052"
                           xFract="0.66806698"
                           y3="5.80257"
                           yFract="0.65645624"
                           z3="5.43827"
                           zFract="0.65723034"/>
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                           id="a54"
                           x3="7.60774"
                           xFract="0.8606787"
                           y3="7.56972"
                           yFract="0.85637742"
                           z3="7.04961"
                           zFract="0.85196535"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.896">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71128"
                           xFract="0.98552437"
                           y3="0.34032"
                           yFract="0.03850108"
                           z3="0.21306"
                           zFract="0.0257489"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68958"
                           xFract="0.19114553"
                           y3="1.5691"
                           yFract="0.17751539"
                           z3="1.48263"
                           zFract="0.17918004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60859"
                           xFract="0.97390684"
                           y3="0.17047"
                           yFract="0.01928561"
                           z3="2.83826"
                           zFract="0.34301176"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51006"
                           xFract="0.17083608"
                           y3="1.4631"
                           yFract="0.1655234"
                           z3="4.18995"
                           zFract="0.50636733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05451"
                           xFract="0.00616682"
                           y3="8.82766"
                           yFract="0.99869067"
                           z3="5.42937"
                           zFract="0.65615475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59992"
                           xFract="0.18100212"
                           y3="1.25144"
                           yFract="0.14157789"
                           z3="7.03406"
                           zFract="0.85008609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21869"
                           xFract="0.02474083"
                           y3="2.96473"
                           yFract="0.33540578"
                           z3="7.86209"
                           zFract="0.95015586"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40349"
                           xFract="0.1587796"
                           y3="4.01373"
                           yFract="0.45408123"
                           z3="1.28597"
                           zFract="0.15541312"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82376"
                           xFract="0.99824945"
                           y3="2.8566"
                           yFract="0.32317282"
                           z3="2.9250"
                           zFract="0.35349454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.49555"
                           xFract="0.16919453"
                           y3="4.24158"
                           yFract="0.47985835"
                           z3="4.30532"
                           zFract="0.52031012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0557"
                           xFract="0.00630145"
                           y3="2.83866"
                           yFract="0.32114323"
                           z3="5.54408"
                           zFract="0.67001778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89249"
                           xFract="0.21410114"
                           y3="4.46509"
                           yFract="0.50514448"
                           z3="6.76851"
                           zFract="0.81799362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.79541"
                           xFract="0.99504216"
                           y3="5.70427"
                           yFract="0.64533537"
                           z3="8.02244"
                           zFract="0.96953461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.17946"
                           xFract="0.13343465"
                           y3="7.47311"
                           yFract="0.84544774"
                           z3="1.35671"
                           zFract="0.16396225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08828"
                           xFract="0.00998729"
                           y3="5.51268"
                           yFract="0.62366041"
                           z3="2.61841"
                           zFract="0.31644227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30769"
                           xFract="0.14794156"
                           y3="7.34689"
                           yFract="0.83116822"
                           z3="3.87199"
                           zFract="0.46794097"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78419"
                           xFract="0.99377282"
                           y3="5.9066"
                           yFract="0.66822536"
                           z3="5.50028"
                           zFract="0.66472443"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.17621"
                           xFract="0.13306697"
                           y3="7.60279"
                           yFract="0.8601187"
                           z3="7.2012"
                           zFract="0.87028543"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07936"
                           xFract="0.3483741"
                           y3="0.05948"
                           yFract="0.00672909"
                           z3="0.13398"
                           zFract="0.01619186"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47461"
                           xFract="0.5062215"
                           y3="1.52696"
                           yFract="0.17274801"
                           z3="1.29322"
                           zFract="0.1562893"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.05181"
                           xFract="0.34525731"
                           y3="0.10659"
                           yFract="0.01205874"
                           z3="2.65185"
                           zFract="0.32048359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50698"
                           xFract="0.50988358"
                           y3="1.4993"
                           yFract="0.16961878"
                           z3="4.08707"
                           zFract="0.49393399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.02005"
                           xFract="0.34166424"
                           y3="8.76953"
                           yFract="0.9921143"
                           z3="5.67075"
                           zFract="0.68532621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61907"
                           xFract="0.52256454"
                           y3="1.44677"
                           yFract="0.16367596"
                           z3="6.9854"
                           zFract="0.84420539"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0104"
                           xFract="0.34057252"
                           y3="2.88093"
                           yFract="0.32592532"
                           z3="8.19823"
                           zFract="0.99077933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28902"
                           xFract="0.48522533"
                           y3="4.47704"
                           yFract="0.50649641"
                           z3="1.16937"
                           zFract="0.14132168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1869"
                           xFract="0.36054031"
                           y3="2.89549"
                           yFract="0.32757252"
                           z3="2.9241"
                           zFract="0.35338577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05471"
                           xFract="0.45871738"
                           y3="4.63418"
                           yFract="0.52427397"
                           z3="4.39593"
                           zFract="0.5312606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15243"
                           xFract="0.35664065"
                           y3="2.64949"
                           yFract="0.29974205"
                           z3="5.47243"
                           zFract="0.66135867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3246"
                           xFract="0.48925057"
                           y3="4.57379"
                           yFract="0.51744193"
                           z3="6.91488"
                           zFract="0.83568285"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76502"
                           xFract="0.31281219"
                           y3="6.26325"
                           yFract="0.70857388"
                           z3="0.13146"
                           zFract="0.01588731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39149"
                           xFract="0.49681796"
                           y3="7.29841"
                           yFract="0.82568358"
                           z3="1.45099"
                           zFract="0.17535625"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6981"
                           xFract="0.3052414"
                           y3="5.86949"
                           yFract="0.66402703"
                           z3="2.64042"
                           zFract="0.31910224"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.36843"
                           xFract="0.49420914"
                           y3="7.22129"
                           yFract="0.81695885"
                           z3="4.23754"
                           zFract="0.51211872"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81342"
                           xFract="0.31828778"
                           y3="6.28429"
                           yFract="0.71095418"
                           z3="5.62531"
                           zFract="0.67983466"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64438"
                           xFract="0.52542791"
                           y3="7.19124"
                           yFract="0.81355923"
                           z3="7.00889"
                           zFract="0.84704422"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89998"
                           xFract="0.66747643"
                           y3="0.03296"
                           yFract="0.00372883"
                           z3="0.13929"
                           zFract="0.01683359"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.31404"
                           xFract="0.82745184"
                           y3="1.76356"
                           yFract="0.19951504"
                           z3="1.36353"
                           zFract="0.16478646"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85619"
                           xFract="0.66252238"
                           y3="8.82478"
                           yFract="0.99836485"
                           z3="2.75175"
                           zFract="0.33255679"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05435"
                           xFract="0.79807259"
                           y3="1.49296"
                           yFract="0.16890152"
                           z3="4.11222"
                           zFract="0.49697344"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89435"
                           xFract="0.66683949"
                           y3="8.49367"
                           yFract="0.96090572"
                           z3="5.45163"
                           zFract="0.65884494"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33361"
                           xFract="0.82966583"
                           y3="1.57669"
                           yFract="0.17837406"
                           z3="6.84481"
                           zFract="0.82721469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88392"
                           xFract="0.66565953"
                           y3="2.92321"
                           yFract="0.33070854"
                           z3="0.04108"
                           zFract="0.00496463"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64448"
                           xFract="0.86483517"
                           y3="4.16662"
                           yFract="0.47137798"
                           z3="1.20361"
                           zFract="0.14545968"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.57453"
                           xFract="0.63065762"
                           y3="3.28252"
                           yFract="0.37135799"
                           z3="2.48891"
                           zFract="0.30079183"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4085"
                           xFract="0.83813828"
                           y3="4.35225"
                           yFract="0.49237867"
                           z3="4.07214"
                           zFract="0.49212966"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71658"
                           xFract="0.64672802"
                           y3="3.29201"
                           yFract="0.37243161"
                           z3="5.49375"
                           zFract="0.66393526"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.17938"
                           xFract="0.81221748"
                           y3="4.21083"
                           yFract="0.47637954"
                           z3="7.00475"
                           zFract="0.84654389"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0506"
                           xFract="0.68451637"
                           y3="5.89673"
                           yFract="0.66710875"
                           z3="8.20096"
                           zFract="0.99110926"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.39258"
                           xFract="0.83633722"
                           y3="7.26859"
                           yFract="0.82230999"
                           z3="1.35115"
                           zFract="0.16329031"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08249"
                           xFract="0.68812415"
                           y3="5.83525"
                           yFract="0.66015339"
                           z3="2.79254"
                           zFract="0.33748637"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42419"
                           xFract="0.83991332"
                           y3="7.22896"
                           yFract="0.81782657"
                           z3="4.04834"
                           zFract="0.48925336"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.91152"
                           xFract="0.66878197"
                           y3="5.82121"
                           yFract="0.65856502"
                           z3="5.42151"
                           zFract="0.65520485"/>
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                           id="a54"
                           x3="7.61199"
                           xFract="0.86115951"
                           y3="7.58057"
                           yFract="0.8576049"
                           z3="7.05182"
                           zFract="0.85223243"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
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                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.897">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.72227"
                           xFract="0.98676769"
                           y3="0.33892"
                           yFract="0.03834269"
                           z3="0.2194"
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                     <atom elementType="Cu"
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                           y3="1.55133"
                           yFract="0.17550504"
                           z3="1.48564"
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                     <atom elementType="Cu"
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                           xFract="0.97175168"
                           y3="0.18327"
                           yFract="0.0207337"
                           z3="2.84475"
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                     <atom elementType="Cu"
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                           xFract="0.17003963"
                           y3="1.45744"
                           yFract="0.16488307"
                           z3="4.17516"
                           zFract="0.50457992"/>
                     <atom elementType="Cu"
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                           x3="0.04898"
                           xFract="0.0055412"
                           y3="8.82297"
                           yFract="0.99816008"
                           z3="5.44367"
                           zFract="0.65788295"/>
                     <atom elementType="Cu"
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                           xFract="0.18225336"
                           y3="1.24103"
                           yFract="0.14040018"
                           z3="7.01717"
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                     <atom elementType="Cu"
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                           x3="0.21694"
                           xFract="0.02454285"
                           y3="2.96427"
                           yFract="0.33535374"
                           z3="7.86226"
                           zFract="0.9501764"/>
                     <atom elementType="Cu"
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                           x3="1.40132"
                           xFract="0.15853411"
                           y3="4.00811"
                           yFract="0.45344543"
                           z3="1.28546"
                           zFract="0.15535148"/>
                     <atom elementType="Cu"
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                           x3="8.8234"
                           xFract="0.99820872"
                           y3="2.86141"
                           yFract="0.32371698"
                           z3="2.91147"
                           zFract="0.3518594"/>
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                           x3="1.48237"
                           xFract="0.16770346"
                           y3="4.23014"
                           yFract="0.47856412"
                           z3="4.29481"
                           zFract="0.51903996"/>
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                           x3="0.06523"
                           xFract="0.0073796"
                           y3="2.83642"
                           yFract="0.32088981"
                           z3="5.52938"
                           zFract="0.66824124"/>
                     <atom elementType="Cu"
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                           xFract="0.213359"
                           y3="4.47799"
                           yFract="0.50660388"
                           z3="6.78074"
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                           y3="5.70705"
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                           z3="8.03027"
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                           y3="7.4680"
                           yFract="0.84486964"
                           z3="1.36625"
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                           yFract="0.62298954"
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                           z3="5.51569"
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                           yFract="0.8601006"
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                           y3="0.07357"
                           yFract="0.00832312"
                           z3="0.12671"
                           zFract="0.01531326"/>
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                           y3="1.53917"
                           yFract="0.17412935"
                           z3="1.30539"
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                           y3="0.11404"
                           yFract="0.01290157"
                           z3="2.6540"
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                     <atom elementType="Cu"
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                           xFract="0.50813003"
                           y3="1.48379"
                           yFract="0.1678641"
                           z3="4.0934"
                           zFract="0.49469899"/>
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                           xFract="0.34090512"
                           y3="8.76937"
                           yFract="0.9920962"
                           z3="5.65581"
                           zFract="0.68352067"/>
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                           xFract="0.52482266"
                           y3="1.43694"
                           yFract="0.16256387"
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                           zFract="0.14096879"/>
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                           xFract="0.3583184"
                           y3="2.90241"
                           yFract="0.32835539"
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                           y3="4.63123"
                           yFract="0.52394023"
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                           xFract="0.48908653"
                           y3="4.57827"
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                           z3="6.91461"
                           zFract="0.83565022"/>
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                           y3="6.2631"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s25s28s29;s14s26;s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17s45;s22s24s28s29s30s40s46;s13s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s50s51;s28s30s34s36s41s46s47s48s51s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.898">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73342"
                           xFract="0.98802911"
                           y3="0.33737"
                           yFract="0.03816734"
                           z3="0.22581"
                           zFract="0.02728978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67752"
                           xFract="0.18978116"
                           y3="1.53375"
                           yFract="0.17351618"
                           z3="1.48838"
                           zFract="0.17987494"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57118"
                           xFract="0.96967458"
                           y3="0.19612"
                           yFract="0.02218744"
                           z3="2.85042"
                           zFract="0.34448134"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49648"
                           xFract="0.16929975"
                           y3="1.45099"
                           yFract="0.16415337"
                           z3="4.15994"
                           zFract="0.50274054"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04293"
                           xFract="0.00485676"
                           y3="8.81893"
                           yFract="0.99770302"
                           z3="5.45756"
                           zFract="0.65956159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62141"
                           xFract="0.18343333"
                           y3="1.23146"
                           yFract="0.13931751"
                           z3="6.99933"
                           zFract="0.84588887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21512"
                           xFract="0.02433695"
                           y3="2.9634"
                           yFract="0.33525531"
                           z3="7.86354"
                           zFract="0.9503311"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40033"
                           xFract="0.15842211"
                           y3="4.00396"
                           yFract="0.45297593"
                           z3="1.28537"
                           zFract="0.15534061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82329"
                           xFract="0.99819628"
                           y3="2.86556"
                           yFract="0.32418648"
                           z3="2.89771"
                           zFract="0.35019647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4700"
                           xFract="0.16630401"
                           y3="4.21973"
                           yFract="0.47738642"
                           z3="4.2838"
                           zFract="0.51770937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07413"
                           xFract="0.00838647"
                           y3="2.83415"
                           yFract="0.32063301"
                           z3="5.51431"
                           zFract="0.66641999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87796"
                           xFract="0.21245734"
                           y3="4.49062"
                           yFract="0.50803274"
                           z3="6.79321"
                           zFract="0.82097868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.8004"
                           xFract="0.99560669"
                           y3="5.70961"
                           yFract="0.64593949"
                           z3="8.03896"
                           zFract="0.9715311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.19412"
                           xFract="0.13509316"
                           y3="7.46335"
                           yFract="0.84434357"
                           z3="1.3768"
                           zFract="0.16639018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10582"
                           xFract="0.01197163"
                           y3="5.50237"
                           yFract="0.62249402"
                           z3="2.62144"
                           zFract="0.31680845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29913"
                           xFract="0.14697315"
                           y3="7.35813"
                           yFract="0.83243983"
                           z3="3.8864"
                           zFract="0.46968245"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76847"
                           xFract="0.99199438"
                           y3="5.89907"
                           yFract="0.66737348"
                           z3="5.53157"
                           zFract="0.66850591"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18085"
                           xFract="0.1335919"
                           y3="7.6023"
                           yFract="0.86006326"
                           z3="7.19473"
                           zFract="0.86950351"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09627"
                           xFract="0.35028716"
                           y3="0.08605"
                           yFract="0.00973501"
                           z3="0.11881"
                           zFract="0.01435853"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.45454"
                           xFract="0.50395094"
                           y3="1.55128"
                           yFract="0.17549938"
                           z3="1.31859"
                           zFract="0.15935534"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04994"
                           xFract="0.34504576"
                           y3="0.11999"
                           yFract="0.01357471"
                           z3="2.65753"
                           zFract="0.32117003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47782"
                           xFract="0.50658465"
                           y3="1.46665"
                           yFract="0.16592502"
                           z3="4.10023"
                           zFract="0.49552442"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00696"
                           xFract="0.34018334"
                           y3="8.76905"
                           yFract="0.99206"
                           z3="5.64025"
                           zFract="0.6816402"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.65877"
                           xFract="0.52705588"
                           y3="1.42655"
                           yFract="0.16138843"
                           z3="6.99765"
                           zFract="0.84568583"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02758"
                           xFract="0.34251612"
                           y3="2.86715"
                           yFract="0.32436636"
                           z3="8.19879"
                           zFract="0.99084701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30306"
                           xFract="0.4868137"
                           y3="4.49314"
                           yFract="0.50831783"
                           z3="1.16295"
                           zFract="0.1405458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.14608"
                           xFract="0.35592226"
                           y3="2.91052"
                           yFract="0.32927289"
                           z3="2.94293"
                           zFract="0.35566143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05488"
                           xFract="0.45873661"
                           y3="4.62853"
                           yFract="0.52363477"
                           z3="4.41483"
                           zFract="0.53354472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11339"
                           xFract="0.35222398"
                           y3="2.63482"
                           yFract="0.29808241"
                           z3="5.49293"
                           zFract="0.66383616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.32158"
                           xFract="0.48890891"
                           y3="4.58313"
                           yFract="0.51849858"
                           z3="6.91483"
                           zFract="0.8356768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74381"
                           xFract="0.31041266"
                           y3="6.26124"
                           yFract="0.70834649"
                           z3="0.1562"
                           zFract="0.01887721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38722"
                           xFract="0.49633489"
                           y3="7.27907"
                           yFract="0.82349561"
                           z3="1.46965"
                           zFract="0.17761137"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72517"
                           xFract="0.30830388"
                           y3="5.8794"
                           yFract="0.66514817"
                           z3="2.62176"
                           zFract="0.31684713"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38171"
                           xFract="0.49571153"
                           y3="7.24918"
                           yFract="0.8201141"
                           z3="4.23003"
                           zFract="0.51121111"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.81123"
                           xFract="0.31804002"
                           y3="6.28118"
                           yFract="0.71060234"
                           z3="5.60609"
                           zFract="0.67751186"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62385"
                           xFract="0.52310531"
                           y3="7.21854"
                           yFract="0.81664773"
                           z3="7.00556"
                           zFract="0.84664178"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90855"
                           xFract="0.66844597"
                           y3="0.02794"
                           yFract="0.00316091"
                           z3="0.17606"
                           zFract="0.02127735"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.29781"
                           xFract="0.82561571"
                           y3="1.76122"
                           yFract="0.19925031"
                           z3="1.32221"
                           zFract="0.15979283"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86297"
                           xFract="0.66328941"
                           y3="8.82368"
                           yFract="0.9982404"
                           z3="2.73566"
                           zFract="0.33061226"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06006"
                           xFract="0.79871858"
                           y3="1.48862"
                           yFract="0.16841053"
                           z3="4.09663"
                           zFract="0.49508935"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88409"
                           xFract="0.66567876"
                           y3="8.49758"
                           yFract="0.96134806"
                           z3="5.44268"
                           zFract="0.6577633"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34703"
                           xFract="0.83118406"
                           y3="1.56857"
                           yFract="0.17745543"
                           z3="6.84415"
                           zFract="0.82713492"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9013"
                           xFract="0.66762576"
                           y3="2.9398"
                           yFract="0.3325854"
                           z3="0.03695"
                           zFract="0.00446551"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64354"
                           xFract="0.86472883"
                           y3="4.16396"
                           yFract="0.47107705"
                           z3="1.19651"
                           zFract="0.14460162"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.52903"
                           xFract="0.62551012"
                           y3="3.27616"
                           yFract="0.37063847"
                           z3="2.47175"
                           zFract="0.29871799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4356"
                           xFract="0.84120416"
                           y3="4.36023"
                           yFract="0.49328146"
                           z3="4.07174"
                           zFract="0.49208132"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74344"
                           xFract="0.64976675"
                           y3="3.26472"
                           yFract="0.36934424"
                           z3="5.52775"
                           zFract="0.66804425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.19112"
                           xFract="0.81354565"
                           y3="4.23005"
                           yFract="0.47855394"
                           z3="6.97345"
                           zFract="0.8427612"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02015"
                           xFract="0.6810715"
                           y3="5.86574"
                           yFract="0.66360279"
                           z3="8.22361"
                           zFract="0.99384658"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40267"
                           xFract="0.83747872"
                           y3="7.23397"
                           yFract="0.81839336"
                           z3="1.36855"
                           zFract="0.16539315"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08898"
                           xFract="0.68885837"
                           y3="5.84871"
                           yFract="0.66167615"
                           z3="2.7882"
                           zFract="0.33696187"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48291"
                           xFract="0.84655643"
                           y3="7.24263"
                           yFract="0.81937308"
                           z3="4.03516"
                           zFract="0.48766052"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.92758"
                           xFract="0.67059887"
                           y3="5.85878"
                           yFract="0.66281539"
                           z3="5.3901"
                           zFract="0.65140886"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.61567"
                           xFract="0.86157584"
                           y3="7.60096"
                           yFract="0.85991167"
                           z3="7.05494"
                           zFract="0.85260949"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s25s28;s14s26;s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s50s51;s28s30s34s36s41s46s47s48s51s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.899">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7447"
                           xFract="0.98930524"
                           y3="0.33565"
                           yFract="0.03797275"
                           z3="0.23222"
                           zFract="0.02806445"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66915"
                           xFract="0.18883425"
                           y3="1.51658"
                           yFract="0.1715737"
                           z3="1.49075"
                           zFract="0.18016136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.55375"
                           xFract="0.96770269"
                           y3="0.20891"
                           yFract="0.0236344"
                           z3="2.85508"
                           zFract="0.34504451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.49043"
                           xFract="0.1686153"
                           y3="1.44372"
                           yFract="0.1633309"
                           z3="4.14441"
                           zFract="0.50086369"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03646"
                           xFract="0.00412479"
                           y3="8.81566"
                           yFract="0.99733308"
                           z3="5.47085"
                           zFract="0.66116773"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63098"
                           xFract="0.184516"
                           y3="1.22293"
                           yFract="0.13835249"
                           z3="6.98075"
                           zFract="0.84364342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21327"
                           xFract="0.02412766"
                           y3="2.96204"
                           yFract="0.33510145"
                           z3="7.86575"
                           zFract="0.95059818"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40058"
                           xFract="0.15845039"
                           y3="4.00126"
                           yFract="0.45267047"
                           z3="1.28565"
                           zFract="0.15537445"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82334"
                           xFract="0.99820194"
                           y3="2.8689"
                           yFract="0.32456434"
                           z3="2.88374"
                           zFract="0.34850815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4586"
                           xFract="0.16501431"
                           y3="4.21054"
                           yFract="0.47634673"
                           z3="4.27242"
                           zFract="0.51633407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08226"
                           xFract="0.00930624"
                           y3="2.83178"
                           yFract="0.32036488"
                           z3="5.49913"
                           zFract="0.66458545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86867"
                           xFract="0.21140634"
                           y3="4.50286"
                           yFract="0.50941747"
                           z3="6.80584"
                           zFract="0.82250505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80402"
                           xFract="0.99601623"
                           y3="5.71199"
                           yFract="0.64620875"
                           z3="8.04849"
                           zFract="0.97268283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20088"
                           xFract="0.13585793"
                           y3="7.45931"
                           yFract="0.84388652"
                           z3="1.38831"
                           zFract="0.1677812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11496"
                           xFract="0.01300565"
                           y3="5.4996"
                           yFract="0.62218064"
                           z3="2.62363"
                           zFract="0.31707312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29515"
                           xFract="0.14652289"
                           y3="7.36445"
                           yFract="0.83315482"
                           z3="3.89449"
                           zFract="0.47066015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.76167"
                           xFract="0.99122509"
                           y3="5.89473"
                           yFract="0.66688248"
                           z3="5.54784"
                           zFract="0.67047219"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1850"
                           xFract="0.1340614"
                           y3="7.60177"
                           yFract="0.8600033"
                           z3="7.18977"
                           zFract="0.86890408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.10466"
                           xFract="0.35123634"
                           y3="0.09679"
                           yFract="0.01095004"
                           z3="0.1104"
                           zFract="0.01334215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44468"
                           xFract="0.50283546"
                           y3="1.56312"
                           yFract="0.17683886"
                           z3="1.33263"
                           zFract="0.16105211"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04895"
                           xFract="0.34493375"
                           y3="0.12427"
                           yFract="0.01405891"
                           z3="2.6624"
                           zFract="0.32175859"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46599"
                           xFract="0.5052463"
                           y3="1.44819"
                           yFract="0.1638366"
                           z3="4.10753"
                           zFract="0.49640664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00099"
                           xFract="0.33950794"
                           y3="8.76852"
                           yFract="0.99200004"
                           z3="5.6241"
                           zFract="0.67968842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.67814"
                           xFract="0.52924725"
                           y3="1.41569"
                           yFract="0.16015981"
                           z3="7.00159"
                           zFract="0.84616199"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.03615"
                           xFract="0.34348567"
                           y3="2.85996"
                           yFract="0.32355294"
                           z3="8.19814"
                           zFract="0.99076845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30788"
                           xFract="0.487359"
                           y3="4.50438"
                           yFract="0.50958943"
                           z3="1.15883"
                           zFract="0.14004789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1236"
                           xFract="0.35337906"
                           y3="2.91969"
                           yFract="0.33031031"
                           z3="2.95065"
                           zFract="0.35659441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05552"
                           xFract="0.45880901"
                           y3="4.62601"
                           yFract="0.52334968"
                           z3="4.42239"
                           zFract="0.53445836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09257"
                           xFract="0.34986857"
                           y3="2.62905"
                           yFract="0.29742964"
                           z3="5.5055"
                           zFract="0.66535528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31992"
                           xFract="0.48872111"
                           y3="4.58835"
                           yFract="0.51908913"
                           z3="6.91543"
                           zFract="0.83574931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73364"
                           xFract="0.30926211"
                           y3="6.25766"
                           yFract="0.70794147"
                           z3="0.16671"
                           zFract="0.02014738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38696"
                           xFract="0.49630548"
                           y3="7.26908"
                           yFract="0.82236542"
                           z3="1.47934"
                           zFract="0.17878243"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73906"
                           xFract="0.30987528"
                           y3="5.88343"
                           yFract="0.66560409"
                           z3="2.61302"
                           zFract="0.31579087"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.38784"
                           xFract="0.49640503"
                           y3="7.26353"
                           yFract="0.82173754"
                           z3="4.22275"
                           zFract="0.51033131"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80814"
                           xFract="0.31769044"
                           y3="6.27966"
                           yFract="0.71043038"
                           z3="5.59726"
                           zFract="0.67644473"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61174"
                           xFract="0.52173528"
                           y3="7.23359"
                           yFract="0.81835037"
                           z3="7.00393"
                           zFract="0.84644479"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91401"
                           xFract="0.66906367"
                           y3="0.02419"
                           yFract="0.00273666"
                           z3="0.19398"
                           zFract="0.02344303"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.28986"
                           xFract="0.82471631"
                           y3="1.75874"
                           yFract="0.19896974"
                           z3="1.30403"
                           zFract="0.15759572"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8665"
                           xFract="0.66368877"
                           y3="8.82188"
                           yFract="0.99803676"
                           z3="2.72711"
                           zFract="0.32957897"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0630"
                           xFract="0.79905118"
                           y3="1.48846"
                           yFract="0.16839243"
                           z3="4.09057"
                           zFract="0.49435698"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88029"
                           xFract="0.66524886"
                           y3="8.50208"
                           yFract="0.96185716"
                           z3="5.43886"
                           zFract="0.65730165"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35229"
                           xFract="0.83177914"
                           y3="1.5631"
                           yFract="0.1768366"
                           z3="6.84303"
                           zFract="0.82699957"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90741"
                           xFract="0.668317"
                           y3="2.94949"
                           yFract="0.33368165"
                           z3="0.03373"
                           zFract="0.00407637"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64133"
                           xFract="0.8644788"
                           y3="4.16357"
                           yFract="0.47103292"
                           z3="1.19364"
                           zFract="0.14425478"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51026"
                           xFract="0.62338663"
                           y3="3.27194"
                           yFract="0.37016106"
                           z3="2.46772"
                           zFract="0.29823096"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.44849"
                           xFract="0.84266243"
                           y3="4.36353"
                           yFract="0.49365479"
                           z3="4.07279"
                           zFract="0.49220821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75637"
                           xFract="0.65122954"
                           y3="3.24824"
                           yFract="0.36747983"
                           z3="5.54296"
                           zFract="0.66988243"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.19968"
                           xFract="0.81451406"
                           y3="4.24152"
                           yFract="0.47985156"
                           z3="6.95568"
                           zFract="0.84061364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.00558"
                           xFract="0.67942316"
                           y3="5.84969"
                           yFract="0.66178702"
                           z3="8.23651"
                           zFract="0.99540558"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.40898"
                           xFract="0.83819259"
                           y3="7.21756"
                           yFract="0.81653686"
                           z3="1.37744"
                           zFract="0.16646753"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08968"
                           xFract="0.68893756"
                           y3="5.85423"
                           yFract="0.66230064"
                           z3="2.78481"
                           zFract="0.33655218"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.51285"
                           xFract="0.84994361"
                           y3="7.25022"
                           yFract="0.82023175"
                           z3="4.02856"
                           zFract="0.48686289"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.93714"
                           xFract="0.67168041"
                           y3="5.87735"
                           yFract="0.66491625"
                           z3="5.37571"
                           zFract="0.64966979"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.61489"
                           xFract="0.86148759"
                           y3="7.61022"
                           yFract="0.86095927"
                           z3="7.05611"
                           zFract="0.85275089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s25s28;s14s26;s31;s8s10s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s42s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s50s51;s28s30s34s36s41s46s47s48s51s52;s13s17s41s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.900">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75605"
                           xFract="0.99058929"
                           y3="0.33372"
                           yFract="0.0377544"
                           z3="0.23854"
                           zFract="0.02882824"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.65932"
                           xFract="0.18772216"
                           y3="1.50003"
                           yFract="0.16970137"
                           z3="1.4927"
                           zFract="0.18039703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53743"
                           xFract="0.96585637"
                           y3="0.22152"
                           yFract="0.025061"
                           z3="2.85854"
                           zFract="0.34546266"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48486"
                           xFract="0.16798515"
                           y3="1.43565"
                           yFract="0.16241793"
                           z3="4.12869"
                           zFract="0.49896389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02965"
                           xFract="0.00335436"
                           y3="8.81328"
                           yFract="0.99706383"
                           z3="5.48336"
                           zFract="0.6626796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63949"
                           xFract="0.18547875"
                           y3="1.21558"
                           yFract="0.13752097"
                           z3="6.96168"
                           zFract="0.84133876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21144"
                           xFract="0.02392063"
                           y3="2.96011"
                           yFract="0.33488311"
                           z3="7.86874"
                           zFract="0.95095953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40215"
                           xFract="0.15862801"
                           y3="3.99998"
                           yFract="0.45252566"
                           z3="1.2862"
                           zFract="0.15544092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82346"
                           xFract="0.99821551"
                           y3="2.87134"
                           yFract="0.32484038"
                           z3="2.86959"
                           zFract="0.34679808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44832"
                           xFract="0.16385131"
                           y3="4.20277"
                           yFract="0.4754677"
                           z3="4.2608"
                           zFract="0.51492976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08951"
                           xFract="0.01012644"
                           y3="2.82919"
                           yFract="0.32007187"
                           z3="5.48416"
                           zFract="0.66277628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85815"
                           xFract="0.21021619"
                           y3="4.51464"
                           yFract="0.51075017"
                           z3="6.81854"
                           zFract="0.82403988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.80833"
                           xFract="0.99650383"
                           y3="5.71422"
                           yFract="0.64646103"
                           z3="8.05881"
                           zFract="0.97393003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.20713"
                           xFract="0.13656501"
                           y3="7.45601"
                           yFract="0.84351318"
                           z3="1.40071"
                           zFract="0.16927977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12431"
                           xFract="0.01406344"
                           y3="5.49843"
                           yFract="0.62204828"
                           z3="2.62618"
                           zFract="0.3173813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29144"
                           xFract="0.14610317"
                           y3="7.37115"
                           yFract="0.8339128"
                           z3="3.90307"
                           zFract="0.47169707"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75564"
                           xFract="0.9905429"
                           y3="5.89006"
                           yFract="0.66635416"
                           z3="5.56441"
                           zFract="0.67247472"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19039"
                           xFract="0.13467118"
                           y3="7.60099"
                           yFract="0.85991506"
                           z3="7.18382"
                           zFract="0.86818501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11298"
                           xFract="0.3521776"
                           y3="0.10571"
                           yFract="0.01195918"
                           z3="0.10163"
                           zFract="0.01228227"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.43507"
                           xFract="0.50174826"
                           y3="1.57452"
                           yFract="0.17812857"
                           z3="1.34731"
                           zFract="0.16282623"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04797"
                           xFract="0.34482289"
                           y3="0.12676"
                           yFract="0.01434061"
                           z3="2.66851"
                           zFract="0.322497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45593"
                           xFract="0.50410819"
                           y3="1.42874"
                           yFract="0.16163619"
                           z3="4.11525"
                           zFract="0.49733963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.99549"
                           xFract="0.33888572"
                           y3="8.76772"
                           yFract="0.99190954"
                           z3="5.6074"
                           zFract="0.67767018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.69702"
                           xFract="0.53138318"
                           y3="1.40445"
                           yFract="0.15888821"
                           z3="7.0040"
                           zFract="0.84645325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04456"
                           xFract="0.34443711"
                           y3="2.85267"
                           yFract="0.32272821"
                           z3="8.19685"
                           zFract="0.99061255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31108"
                           xFract="0.48772102"
                           y3="4.51763"
                           yFract="0.51108843"
                           z3="1.1541"
                           zFract="0.13947626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.1001"
                           xFract="0.35072046"
                           y3="2.92974"
                           yFract="0.33144729"
                           z3="2.95726"
                           zFract="0.35739325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05662"
                           xFract="0.45893346"
                           y3="4.62359"
                           yFract="0.5230759"
                           z3="4.42872"
                           zFract="0.53522336"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0712"
                           xFract="0.34745094"
                           y3="2.62436"
                           yFract="0.29689905"
                           z3="5.51941"
                           zFract="0.66703634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31817"
                           xFract="0.48852313"
                           y3="4.59389"
                           yFract="0.51971588"
                           z3="6.91629"
                           zFract="0.83585325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72392"
                           xFract="0.30816247"
                           y3="6.25241"
                           yFract="0.70734753"
                           z3="0.1758"
                           zFract="0.02124593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38792"
                           xFract="0.49641408"
                           y3="7.25907"
                           yFract="0.82123297"
                           z3="1.48909"
                           zFract="0.17996075"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75296"
                           xFract="0.31144782"
                           y3="5.88677"
                           yFract="0.66598195"
                           z3="2.60499"
                           zFract="0.31482042"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39344"
                           xFract="0.49703857"
                           y3="7.27793"
                           yFract="0.82336664"
                           z3="4.21318"
                           zFract="0.50917474"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80383"
                           xFract="0.31720284"
                           y3="6.27817"
                           yFract="0.71026181"
                           z3="5.58894"
                           zFract="0.67543924"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59863"
                           xFract="0.52025212"
                           y3="7.2493"
                           yFract="0.82012767"
                           z3="7.00243"
                           zFract="0.84626351"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92012"
                           xFract="0.66975491"
                           y3="0.01959"
                           yFract="0.00221626"
                           z3="0.21148"
                           zFract="0.02555796"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2822"
                           xFract="0.82384971"
                           y3="1.75542"
                           yFract="0.19859414"
                           z3="1.28772"
                           zFract="0.15562461"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87011"
                           xFract="0.66409718"
                           y3="8.81931"
                           yFract="0.99774601"
                           z3="2.71835"
                           zFract="0.3285203"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06577"
                           xFract="0.79936456"
                           y3="1.48977"
                           yFract="0.16854063"
                           z3="4.08579"
                           zFract="0.4937793"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87757"
                           xFract="0.66494114"
                           y3="8.50827"
                           yFract="0.96255744"
                           z3="5.43552"
                           zFract="0.656898"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35663"
                           xFract="0.83227013"
                           y3="1.55676"
                           yFract="0.17611934"
                           z3="6.84142"
                           zFract="0.826805"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91164"
                           xFract="0.66879555"
                           y3="2.96016"
                           yFract="0.33488877"
                           z3="0.02961"
                           zFract="0.00357845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63799"
                           xFract="0.86410094"
                           y3="4.16386"
                           yFract="0.47106573"
                           z3="1.19129"
                           zFract="0.14397077"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.49439"
                           xFract="0.62159123"
                           y3="3.26715"
                           yFract="0.36961915"
                           z3="2.46693"
                           zFract="0.29813548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4607"
                           xFract="0.84404377"
                           y3="4.36636"
                           yFract="0.49397496"
                           z3="4.07468"
                           zFract="0.49243663"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7687"
                           xFract="0.65262446"
                           y3="3.23004"
                           yFract="0.36542083"
                           z3="5.55677"
                           zFract="0.6715514"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.21003"
                           xFract="0.81568498"
                           y3="4.25423"
                           yFract="0.48128947"
                           z3="6.9368"
                           zFract="0.83833194"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99155"
                           xFract="0.67783592"
                           y3="5.83359"
                           yFract="0.6599656"
                           z3="8.2502"
                           zFract="0.99706005"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41616"
                           xFract="0.83900488"
                           y3="7.2019"
                           yFract="0.81476522"
                           z3="1.38627"
                           zFract="0.16753466"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08873"
                           xFract="0.68883009"
                           y3="5.85885"
                           yFract="0.66282331"
                           z3="2.78083"
                           zFract="0.33607119"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5428"
                           xFract="0.85333191"
                           y3="7.25809"
                           yFract="0.8211221"
                           z3="4.02202"
                           zFract="0.48607252"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9476"
                           xFract="0.67286377"
                           y3="5.89558"
                           yFract="0.66697865"
                           z3="5.36235"
                           zFract="0.64805519"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.61227"
                           xFract="0.86119119"
                           y3="7.61869"
                           yFract="0.8619175"
                           z3="7.05719"
                           zFract="0.85288141"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a38" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22;s10s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s31;s8s14s15s16s26s28s31s32;s23s28s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s22s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s50s51;s28s30s34s36s41s46s47s48s51s52;s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.901">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76742"
                           xFract="0.9918756"
                           y3="0.33152"
                           yFract="0.03750551"
                           z3="0.24469"
                           zFract="0.02957148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64817"
                           xFract="0.18646074"
                           y3="1.48425"
                           yFract="0.16791614"
                           z3="1.49419"
                           zFract="0.1805771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52244"
                           xFract="0.96416052"
                           y3="0.23385"
                           yFract="0.02645591"
                           z3="2.86065"
                           zFract="0.34571766"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47975"
                           xFract="0.16740705"
                           y3="1.42679"
                           yFract="0.16141558"
                           z3="4.11291"
                           zFract="0.49705683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02259"
                           xFract="0.00255565"
                           y3="8.81188"
                           yFract="0.99690544"
                           z3="5.49495"
                           zFract="0.66408028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64674"
                           xFract="0.18629896"
                           y3="1.20951"
                           yFract="0.13683426"
                           z3="6.94238"
                           zFract="0.8390063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20965"
                           xFract="0.02371812"
                           y3="2.95757"
                           yFract="0.33459575"
                           z3="7.87235"
                           zFract="0.95139581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40508"
                           xFract="0.15895948"
                           y3="4.00007"
                           yFract="0.45253584"
                           z3="1.28696"
                           zFract="0.15553276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82357"
                           xFract="0.99822796"
                           y3="2.87279"
                           yFract="0.32500442"
                           z3="2.85531"
                           zFract="0.34507231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4393"
                           xFract="0.16283086"
                           y3="4.1966"
                           yFract="0.47476967"
                           z3="4.24907"
                           zFract="0.51351215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09576"
                           xFract="0.01083352"
                           y3="2.82632"
                           yFract="0.31974718"
                           z3="5.46964"
                           zFract="0.6610215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84655"
                           xFract="0.20890386"
                           y3="4.52587"
                           yFract="0.51202064"
                           z3="6.83122"
                           zFract="0.8255723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81328"
                           xFract="0.99706383"
                           y3="5.71637"
                           yFract="0.64670426"
                           z3="8.0699"
                           zFract="0.97527029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21279"
                           xFract="0.13720534"
                           y3="7.45355"
                           yFract="0.84323488"
                           z3="1.41393"
                           zFract="0.17087745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13379"
                           xFract="0.01513593"
                           y3="5.49886"
                           yFract="0.62209693"
                           z3="2.62902"
                           zFract="0.31772452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28808"
                           xFract="0.14572304"
                           y3="7.37817"
                           yFract="0.83470699"
                           z3="3.91205"
                           zFract="0.47278233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75041"
                           xFract="0.98995122"
                           y3="5.88511"
                           yFract="0.66579416"
                           z3="5.58116"
                           zFract="0.674499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19696"
                           xFract="0.13541446"
                           y3="7.59989"
                           yFract="0.85979061"
                           z3="7.1770"
                           zFract="0.86736079"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12123"
                           xFract="0.35311093"
                           y3="0.11274"
                           yFract="0.0127545"
                           z3="0.09262"
                           zFract="0.01119339"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.42577"
                           xFract="0.50069613"
                           y3="1.58529"
                           yFract="0.179347"
                           z3="1.36243"
                           zFract="0.16465353"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04702"
                           xFract="0.34471541"
                           y3="0.12735"
                           yFract="0.01440736"
                           z3="2.67573"
                           zFract="0.32336955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44756"
                           xFract="0.50316128"
                           y3="1.40867"
                           yFract="0.15936563"
                           z3="4.12338"
                           zFract="0.49832216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9905"
                           xFract="0.33832119"
                           y3="8.76658"
                           yFract="0.99178057"
                           z3="5.59019"
                           zFract="0.6755903"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.71531"
                           xFract="0.53345236"
                           y3="1.39289"
                           yFract="0.15758041"
                           z3="7.00489"
                           zFract="0.84656081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05267"
                           xFract="0.34535461"
                           y3="2.84534"
                           yFract="0.32189895"
                           z3="8.19489"
                           zFract="0.99037568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31259"
                           xFract="0.48789185"
                           y3="4.53267"
                           yFract="0.51278994"
                           z3="1.14886"
                           zFract="0.13884299"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07588"
                           xFract="0.3479804"
                           y3="2.94049"
                           yFract="0.33266346"
                           z3="2.96279"
                           zFract="0.35806157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05824"
                           xFract="0.45911673"
                           y3="4.62121"
                           yFract="0.52280664"
                           z3="4.43386"
                           zFract="0.53584455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.04956"
                           xFract="0.34500277"
                           y3="2.62078"
                           yFract="0.29649403"
                           z3="5.53443"
                           zFract="0.66885155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31633"
                           xFract="0.48831497"
                           y3="4.59971"
                           yFract="0.52037431"
                           z3="6.9173"
                           zFract="0.83597531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71474"
                           xFract="0.30712392"
                           y3="6.24557"
                           yFract="0.70657371"
                           z3="0.18337"
                           zFract="0.02216078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39007"
                           xFract="0.49665732"
                           y3="7.2492"
                           yFract="0.82011636"
                           z3="1.49876"
                           zFract="0.18112939"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7667"
                           xFract="0.31300225"
                           y3="5.88936"
                           yFract="0.66627497"
                           z3="2.59792"
                           zFract="0.31396599"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.39839"
                           xFract="0.49759858"
                           y3="7.29223"
                           yFract="0.82498443"
                           z3="4.20139"
                           zFract="0.50774989"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79842"
                           xFract="0.3165908"
                           y3="6.27675"
                           yFract="0.71010116"
                           z3="5.58111"
                           zFract="0.67449296"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58471"
                           xFract="0.51867733"
                           y3="7.26544"
                           yFract="0.82195362"
                           z3="7.00114"
                           zFract="0.84610761"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92674"
                           xFract="0.67050384"
                           y3="0.01412"
                           yFract="0.00159742"
                           z3="0.22849"
                           zFract="0.02761366"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.27493"
                           xFract="0.82302725"
                           y3="1.75131"
                           yFract="0.19812917"
                           z3="1.27342"
                           zFract="0.15389642"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87379"
                           xFract="0.6645135"
                           y3="8.81602"
                           yFract="0.99737381"
                           z3="2.70951"
                           zFract="0.32745196"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06822"
                           xFract="0.79964173"
                           y3="1.49262"
                           yFract="0.16886306"
                           z3="4.08239"
                           zFract="0.4933684"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87604"
                           xFract="0.66476805"
                           y3="8.51606"
                           yFract="0.96343874"
                           z3="5.43265"
                           zFract="0.65655115"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36006"
                           xFract="0.83265817"
                           y3="1.5496"
                           yFract="0.17530932"
                           z3="6.83935"
                           zFract="0.82655483"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.9139"
                           xFract="0.66905122"
                           y3="2.97182"
                           yFract="0.33620788"
                           z3="0.02451"
                           zFract="0.0029621"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63354"
                           xFract="0.86359751"
                           y3="4.16488"
                           yFract="0.47118113"
                           z3="1.18949"
                           zFract="0.14375324"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.48148"
                           xFract="0.62013069"
                           y3="3.26192"
                           yFract="0.36902747"
                           z3="2.46946"
                           zFract="0.29844124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4721"
                           xFract="0.84533348"
                           y3="4.36872"
                           yFract="0.49424195"
                           z3="4.07739"
                           zFract="0.49276414"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78023"
                           xFract="0.65392887"
                           y3="3.21029"
                           yFract="0.36318647"
                           z3="5.56906"
                           zFract="0.67303668"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.22214"
                           xFract="0.81705501"
                           y3="4.26814"
                           yFract="0.48286314"
                           z3="6.91704"
                           zFract="0.83594389"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97819"
                           xFract="0.67632448"
                           y3="5.81767"
                           yFract="0.65816453"
                           z3="8.26445"
                           zFract="0.9987822"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.42421"
                           xFract="0.83991559"
                           y3="7.18711"
                           yFract="0.81309199"
                           z3="1.3949"
                           zFract="0.16857762"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08623"
                           xFract="0.68854726"
                           y3="5.86251"
                           yFract="0.66323737"
                           z3="2.77645"
                           zFract="0.33554185"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.57246"
                           xFract="0.8566874"
                           y3="7.26603"
                           yFract="0.82202037"
                           z3="4.01559"
                           zFract="0.48529543"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.95883"
                           xFract="0.67413424"
                           y3="5.91336"
                           yFract="0.66899013"
                           z3="5.3501"
                           zFract="0.64657475"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.60781"
                           xFract="0.86068662"
                           y3="7.62623"
                           yFract="0.86277051"
                           z3="7.0583"
                           zFract="0.85301556"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22;s10s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s31;s8s14s15s16s26s28s31s32;s23s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s47;s30s36s48;s39;s32s34s45s46s50;s17s39s41s50s51;s28s30s34s36s41s46s48s51s52;s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.902">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77872"
                           xFract="0.99315399"
                           y3="0.32901"
                           yFract="0.03722155"
                           z3="0.25056"
                           zFract="0.03028089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63588"
                           xFract="0.18507035"
                           y3="1.46939"
                           yFract="0.166235"
                           z3="1.49518"
                           zFract="0.18069674"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50894"
                           xFract="0.96263324"
                           y3="0.24581"
                           yFract="0.02780897"
                           z3="2.86125"
                           zFract="0.34579017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47509"
                           xFract="0.16687985"
                           y3="1.41718"
                           yFract="0.16032838"
                           z3="4.09722"
                           zFract="0.49516065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01537"
                           xFract="0.00173884"
                           y3="8.81157"
                           yFract="0.99687037"
                           z3="5.50545"
                           zFract="0.66534924"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65256"
                           xFract="0.18695739"
                           y3="1.20478"
                           yFract="0.13629915"
                           z3="6.92311"
                           zFract="0.83667746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20792"
                           xFract="0.0235224"
                           y3="2.95436"
                           yFract="0.3342326"
                           z3="7.87646"
                           zFract="0.95189251"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40939"
                           xFract="0.15944708"
                           y3="4.00149"
                           yFract="0.45269649"
                           z3="1.28784"
                           zFract="0.15563911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82359"
                           xFract="0.99823022"
                           y3="2.87321"
                           yFract="0.32505194"
                           z3="2.84093"
                           zFract="0.34333444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43161"
                           xFract="0.16196088"
                           y3="4.19217"
                           yFract="0.4742685"
                           z3="4.23738"
                           zFract="0.51209938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10094"
                           xFract="0.01141954"
                           y3="2.82307"
                           yFract="0.3193795"
                           z3="5.45584"
                           zFract="0.65935373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83398"
                           xFract="0.20748179"
                           y3="4.53646"
                           yFract="0.51321871"
                           z3="6.8438"
                           zFract="0.82709263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.81881"
                           xFract="0.99768945"
                           y3="5.7185"
                           yFract="0.64694524"
                           z3="8.08172"
                           zFract="0.97669877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.21782"
                           xFract="0.13777439"
                           y3="7.45203"
                           yFract="0.84306292"
                           z3="1.42785"
                           zFract="0.17255972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14336"
                           xFract="0.0162186"
                           y3="5.50087"
                           yFract="0.62232432"
                           z3="2.63205"
                           zFract="0.3180907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28512"
                           xFract="0.14538817"
                           y3="7.38546"
                           yFract="0.83553172"
                           z3="3.92135"
                           zFract="0.47390626"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74602"
                           xFract="0.98945457"
                           y3="5.87996"
                           yFract="0.66521153"
                           z3="5.59797"
                           zFract="0.67653054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20465"
                           xFract="0.13628444"
                           y3="7.59846"
                           yFract="0.85962884"
                           z3="7.16945"
                           zFract="0.86644835"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12938"
                           xFract="0.35403296"
                           y3="0.1179"
                           yFract="0.01333826"
                           z3="0.08353"
                           zFract="0.01009484"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41683"
                           xFract="0.49968473"
                           y3="1.59524"
                           yFract="0.18047266"
                           z3="1.37778"
                           zFract="0.16650862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0461"
                           xFract="0.34461133"
                           y3="0.12598"
                           yFract="0.01425237"
                           z3="2.6839"
                           zFract="0.32435692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44079"
                           xFract="0.50239537"
                           y3="1.38836"
                           yFract="0.15706792"
                           z3="4.13186"
                           zFract="0.49934699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98604"
                           xFract="0.33781662"
                           y3="8.76506"
                           yFract="0.9916086"
                           z3="5.57253"
                           zFract="0.67345604"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7329"
                           xFract="0.53544235"
                           y3="1.3811"
                           yFract="0.15624658"
                           z3="7.00429"
                           zFract="0.8464883"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06041"
                           xFract="0.34623025"
                           y3="2.83804"
                           yFract="0.32107309"
                           z3="8.19227"
                           zFract="0.99005905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31241"
                           xFract="0.48787149"
                           y3="4.5492"
                           yFract="0.51466001"
                           z3="1.14327"
                           zFract="0.13816742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05128"
                           xFract="0.34519735"
                           y3="2.95173"
                           yFract="0.33393506"
                           z3="2.96728"
                           zFract="0.3586042"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06042"
                           xFract="0.45936336"
                           y3="4.61883"
                           yFract="0.52253739"
                           z3="4.43788"
                           zFract="0.53633038"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02789"
                           xFract="0.3425512"
                           y3="2.61834"
                           yFract="0.29621799"
                           z3="5.55031"
                           zFract="0.67077069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3144"
                           xFract="0.48809662"
                           y3="4.60576"
                           yFract="0.52105875"
                           z3="6.91831"
                           zFract="0.83609737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70619"
                           xFract="0.30615664"
                           y3="6.23724"
                           yFract="0.70563132"
                           z3="0.18935"
                           zFract="0.02288348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39336"
                           xFract="0.49702952"
                           y3="7.23964"
                           yFract="0.81903482"
                           z3="1.50816"
                           zFract="0.18226541"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7801"
                           xFract="0.31451822"
                           y3="5.89116"
                           yFract="0.6664786"
                           z3="2.59204"
                           zFract="0.31325538"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4026"
                           xFract="0.49807486"
                           y3="7.30628"
                           yFract="0.82657393"
                           z3="4.18752"
                           zFract="0.50607366"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79202"
                           xFract="0.31586675"
                           y3="6.27539"
                           yFract="0.7099473"
                           z3="5.57375"
                           zFract="0.67360348"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57016"
                           xFract="0.51703126"
                           y3="7.28182"
                           yFract="0.82380672"
                           z3="7.00008"
                           zFract="0.84597951"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93375"
                           xFract="0.67129689"
                           y3="0.00779"
                           yFract="0.0008813"
                           z3="0.24488"
                           zFract="0.02959444"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26812"
                           xFract="0.82225682"
                           y3="1.74651"
                           yFract="0.19758614"
                           z3="1.26119"
                           zFract="0.15241839"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87756"
                           xFract="0.66494001"
                           y3="8.81209"
                           yFract="0.9969292"
                           z3="2.70072"
                           zFract="0.32638967"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07022"
                           xFract="0.799868"
                           y3="1.49705"
                           yFract="0.16936423"
                           z3="4.0804"
                           zFract="0.4931279"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87579"
                           xFract="0.66473976"
                           y3="8.52538"
                           yFract="0.96449313"
                           z3="5.43025"
                           zFract="0.6562611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36261"
                           xFract="0.83294666"
                           y3="1.5417"
                           yFract="0.17441558"
                           z3="6.83687"
                           zFract="0.82625512"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91418"
                           xFract="0.6690829"
                           y3="2.98447"
                           yFract="0.337639"
                           z3="0.01837"
                           zFract="0.00222007"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62804"
                           xFract="0.86297528"
                           y3="4.16665"
                           yFract="0.47138137"
                           z3="1.18827"
                           zFract="0.1436058"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47155"
                           xFract="0.61900729"
                           y3="3.25643"
                           yFract="0.36840638"
                           z3="2.47526"
                           zFract="0.29914219"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48257"
                           xFract="0.84651797"
                           y3="4.37062"
                           yFract="0.4944569"
                           z3="4.08089"
                           zFract="0.49318712"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.79081"
                           xFract="0.65512581"
                           y3="3.18918"
                           yFract="0.36079825"
                           z3="5.57976"
                           zFract="0.67432981"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.23589"
                           xFract="0.81861057"
                           y3="4.28316"
                           yFract="0.48456238"
                           z3="6.8966"
                           zFract="0.83347366"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9656"
                           xFract="0.67490015"
                           y3="5.8022"
                           yFract="0.65641438"
                           z3="0.0045"
                           zFract="0.00054384"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43312"
                           xFract="0.84092359"
                           y3="7.17326"
                           yFract="0.81152512"
                           z3="1.40319"
                           zFract="0.16957949"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.08228"
                           xFract="0.68810039"
                           y3="5.86516"
                           yFract="0.66353717"
                           z3="2.77186"
                           zFract="0.33498714"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.60153"
                           xFract="0.85997615"
                           y3="7.27385"
                           yFract="0.82290506"
                           z3="4.00932"
                           zFract="0.48453768"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.9707"
                           xFract="0.67547712"
                           y3="5.93062"
                           yFract="0.67094279"
                           z3="5.33901"
                           zFract="0.64523449"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.60155"
                           xFract="0.85997841"
                           y3="7.63275"
                           yFract="0.86350813"
                           z3="7.05957"
                           zFract="0.85316904"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22;s10s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s30s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s39s49;s32s34s46s50;s17s39s41s50s51;s28s30s34s36s41s46s48s51s52;s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.903">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78985"
                           xFract="0.99441315"
                           y3="0.32612"
                           yFract="0.0368946"
                           z3="0.25603"
                           zFract="0.03094195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.62268"
                           xFract="0.183577"
                           y3="1.45556"
                           yFract="0.16467039"
                           z3="1.49567"
                           zFract="0.18075596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49709"
                           xFract="0.96129263"
                           y3="0.25731"
                           yFract="0.02910999"
                           z3="2.86021"
                           zFract="0.34566448"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47085"
                           xFract="0.16640017"
                           y3="1.40688"
                           yFract="0.15916312"
                           z3="4.08176"
                           zFract="0.49329226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00806"
                           xFract="0.00091184"
                           y3="8.81239"
                           yFract="0.99696314"
                           z3="5.51478"
                           zFract="0.66647679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65681"
                           xFract="0.1874382"
                           y3="1.20136"
                           yFract="0.13591224"
                           z3="6.90414"
                           zFract="0.83438489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20624"
                           xFract="0.02333234"
                           y3="2.95048"
                           yFract="0.33379365"
                           z3="7.88094"
                           zFract="0.95243393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.41506"
                           xFract="0.16008854"
                           y3="4.00418"
                           yFract="0.45300082"
                           z3="1.28874"
                           zFract="0.15574788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82344"
                           xFract="0.99821325"
                           y3="2.87258"
                           yFract="0.32498067"
                           z3="2.82653"
                           zFract="0.34159416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4253"
                           xFract="0.16124701"
                           y3="4.1896"
                           yFract="0.47397775"
                           z3="4.22589"
                           zFract="0.51071078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10499"
                           xFract="0.01187773"
                           y3="2.81939"
                           yFract="0.31896318"
                           z3="5.44295"
                           zFract="0.65779593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82059"
                           xFract="0.20596695"
                           y3="4.54634"
                           yFract="0.51433645"
                           z3="6.85617"
                           zFract="0.82858758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.82487"
                           xFract="0.99837503"
                           y3="5.72066"
                           yFract="0.6471896"
                           z3="8.09422"
                           zFract="0.97820943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22221"
                           xFract="0.13827104"
                           y3="7.45149"
                           yFract="0.84300183"
                           z3="1.44234"
                           zFract="0.17431088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15294"
                           xFract="0.01730241"
                           y3="5.50439"
                           yFract="0.62272255"
                           z3="2.63523"
                           zFract="0.31847501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28264"
                           xFract="0.1451076"
                           y3="7.39299"
                           yFract="0.83638361"
                           z3="3.9309"
                           zFract="0.47506041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74249"
                           xFract="0.98905522"
                           y3="5.87469"
                           yFract="0.66461532"
                           z3="5.61473"
                           zFract="0.67855603"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21339"
                           xFract="0.13727321"
                           y3="7.59668"
                           yFract="0.85942746"
                           z3="7.16129"
                           zFract="0.86546219"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13737"
                           xFract="0.35493688"
                           y3="0.12122"
                           yFract="0.01371386"
                           z3="0.07449"
                           zFract="0.00900233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40827"
                           xFract="0.49871632"
                           y3="1.6042"
                           yFract="0.18148632"
                           z3="1.39319"
                           zFract="0.16837096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0452"
                           xFract="0.34450951"
                           y3="0.12265"
                           yFract="0.01387564"
                           z3="2.69286"
                           zFract="0.32543976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43551"
                           xFract="0.50179803"
                           y3="1.36817"
                           yFract="0.15478378"
                           z3="4.14065"
                           zFract="0.50040929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98214"
                           xFract="0.33737541"
                           y3="8.7631"
                           yFract="0.99138687"
                           z3="5.55449"
                           zFract="0.67127586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.7497"
                           xFract="0.53734297"
                           y3="1.36913"
                           yFract="0.15489239"
                           z3="7.00228"
                           zFract="0.84624538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06769"
                           xFract="0.34705385"
                           y3="2.83083"
                           yFract="0.32025741"
                           z3="8.18899"
                           zFract="0.98966265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31058"
                           xFract="0.48766446"
                           y3="4.56684"
                           yFract="0.51665566"
                           z3="1.13754"
                           zFract="0.13747493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02664"
                           xFract="0.34240978"
                           y3="2.96325"
                           yFract="0.33523834"
                           z3="2.97074"
                           zFract="0.35902235"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06321"
                           xFract="0.459679"
                           y3="4.61638"
                           yFract="0.52226022"
                           z3="4.44083"
                           zFract="0.53668689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00646"
                           xFract="0.34012678"
                           y3="2.61706"
                           yFract="0.29607318"
                           z3="5.56678"
                           zFract="0.67276114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31238"
                           xFract="0.48786809"
                           y3="4.61199"
                           yFract="0.52176357"
                           z3="6.91921"
                           zFract="0.83620614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69831"
                           xFract="0.30526516"
                           y3="6.22758"
                           yFract="0.70453846"
                           z3="0.1937"
                           zFract="0.02340919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39772"
                           xFract="0.49752278"
                           y3="7.23052"
                           yFract="0.81800305"
                           z3="1.51712"
                           zFract="0.18334825"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79301"
                           xFract="0.31597876"
                           y3="5.89213"
                           yFract="0.66658834"
                           z3="2.58754"
                           zFract="0.31271154"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40602"
                           xFract="0.49846177"
                           y3="7.3199"
                           yFract="0.82811479"
                           z3="4.17176"
                           zFract="0.50416902"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78479"
                           xFract="0.31504881"
                           y3="6.27409"
                           yFract="0.70980023"
                           z3="5.56681"
                           zFract="0.67276477"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55517"
                           xFract="0.51533541"
                           y3="7.29827"
                           yFract="0.82566775"
                           z3="6.99931"
                           zFract="0.84588645"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94102"
                           xFract="0.67211936"
                           y3="0.0006"
                           yFract="0.00006788"
                           z3="0.26056"
                           zFract="0.03148941"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.26179"
                           xFract="0.82154069"
                           y3="1.74112"
                           yFract="0.19697636"
                           z3="1.25103"
                           zFract="0.15119052"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88142"
                           xFract="0.6653767"
                           y3="8.80759"
                           yFract="0.99642011"
                           z3="2.69213"
                           zFract="0.32535154"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07162"
                           xFract="0.80002638"
                           y3="1.50311"
                           yFract="0.17004981"
                           z3="4.07986"
                           zFract="0.49306264"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87684"
                           xFract="0.66485855"
                           y3="8.53607"
                           yFract="0.96570251"
                           z3="5.42832"
                           zFract="0.65602786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36435"
                           xFract="0.83314351"
                           y3="1.53314"
                           yFract="0.17344717"
                           z3="6.83404"
                           zFract="0.8259131"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91251"
                           xFract="0.66889397"
                           y3="2.99807"
                           yFract="0.3391776"
                           z3="0.0112"
                           zFract="0.00135355"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62156"
                           xFract="0.86224218"
                           y3="4.16919"
                           yFract="0.47166873"
                           z3="1.18767"
                           zFract="0.14353329"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46451"
                           xFract="0.61821084"
                           y3="3.25091"
                           yFract="0.36778189"
                           z3="2.48423"
                           zFract="0.30022624"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49203"
                           xFract="0.8475882"
                           y3="4.37207"
                           yFract="0.49462094"
                           z3="4.08512"
                           zFract="0.49369833"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80035"
                           xFract="0.65620509"
                           y3="3.16691"
                           yFract="0.3582788"
                           z3="5.58887"
                           zFract="0.67543078"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.25112"
                           xFract="0.82033357"
                           y3="4.29918"
                           yFract="0.48637475"
                           z3="6.87573"
                           zFract="0.83095146"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.95395"
                           xFract="0.67358216"
                           y3="5.78738"
                           yFract="0.65473777"
                           z3="0.01918"
                           zFract="0.00231796"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.44286"
                           xFract="0.8420255"
                           y3="7.16044"
                           yFract="0.81007476"
                           z3="1.41105"
                           zFract="0.17052939"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07698"
                           xFract="0.68750079"
                           y3="5.86676"
                           yFract="0.66371818"
                           z3="2.76721"
                           zFract="0.33442517"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.62972"
                           xFract="0.86316534"
                           y3="7.28133"
                           yFract="0.82375129"
                           z3="4.00325"
                           zFract="0.48380411"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98307"
                           xFract="0.67687656"
                           y3="5.94728"
                           yFract="0.67282757"
                           z3="5.32912"
                           zFract="0.64403926"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.59355"
                           xFract="0.85907336"
                           y3="7.63814"
                           yFract="0.86411791"
                           z3="7.06108"
                           zFract="0.85335153"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7s10;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22;s10s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s20;s1s3s9s37;s32s34;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s39s49;s32s34s46s50;s17s39s41s50s51;s28s30s34s36s41s46s48s51s52;s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.904">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80069"
                           xFract="0.9956395"
                           y3="0.32278"
                           yFract="0.03651674"
                           z3="0.26096"
                           zFract="0.03153776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60882"
                           xFract="0.18200899"
                           y3="1.44286"
                           yFract="0.16323361"
                           z3="1.49567"
                           zFract="0.18075596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48698"
                           xFract="0.96014886"
                           y3="0.26832"
                           yFract="0.03035557"
                           z3="2.85746"
                           zFract="0.34533214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46702"
                           xFract="0.16596688"
                           y3="1.39596"
                           yFract="0.15792772"
                           z3="4.06668"
                           zFract="0.4914698"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00072"
                           xFract="0.00008146"
                           y3="8.81438"
                           yFract="0.99718827"
                           z3="5.52285"
                           zFract="0.66745207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65937"
                           xFract="0.18772782"
                           y3="1.19922"
                           yFract="0.13567013"
                           z3="6.88576"
                           zFract="0.83216361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2046"
                           xFract="0.0231468"
                           y3="2.9459"
                           yFract="0.3332755"
                           z3="7.88572"
                           zFract="0.95301161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42206"
                           xFract="0.16088047"
                           y3="4.00809"
                           yFract="0.45344316"
                           z3="1.28959"
                           zFract="0.15585061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82309"
                           xFract="0.99817365"
                           y3="2.87093"
                           yFract="0.324794"
                           z3="2.81215"
                           zFract="0.3398563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42038"
                           xFract="0.1606904"
                           y3="4.1890"
                           yFract="0.47390987"
                           z3="4.21475"
                           zFract="0.50936448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10791"
                           xFract="0.01220807"
                           y3="2.81522"
                           yFract="0.31849142"
                           z3="5.43114"
                           zFract="0.65636866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80651"
                           xFract="0.20437406"
                           y3="4.55541"
                           yFract="0.51536256"
                           z3="6.86823"
                           zFract="0.83004506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83139"
                           xFract="0.99911265"
                           y3="5.72293"
                           yFract="0.64744641"
                           z3="8.10736"
                           zFract="0.97979743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.22599"
                           xFract="0.13869868"
                           y3="7.45197"
                           yFract="0.84305613"
                           z3="1.45729"
                           zFract="0.17611763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16245"
                           xFract="0.01837829"
                           y3="5.50934"
                           yFract="0.62328255"
                           z3="2.63847"
                           zFract="0.31886658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28071"
                           xFract="0.14488926"
                           y3="7.40069"
                           yFract="0.83725472"
                           z3="3.94063"
                           zFract="0.4762363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73987"
                           xFract="0.98875881"
                           y3="5.86942"
                           yFract="0.66401911"
                           z3="5.63127"
                           zFract="0.68055494"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22308"
                           xFract="0.13836946"
                           y3="7.59454"
                           yFract="0.85918536"
                           z3="7.15263"
                           zFract="0.86441561"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14514"
                           xFract="0.35581592"
                           y3="0.12277"
                           yFract="0.01388921"
                           z3="0.06563"
                           zFract="0.00793157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4001"
                           xFract="0.49779203"
                           y3="1.61202"
                           yFract="0.18237102"
                           z3="1.40849"
                           zFract="0.17022001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04428"
                           xFract="0.34440543"
                           y3="0.11736"
                           yFract="0.01327717"
                           z3="2.70241"
                           zFract="0.32659391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43163"
                           xFract="0.50135908"
                           y3="1.34844"
                           yFract="0.15255169"
                           z3="4.14971"
                           zFract="0.50150421"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97878"
                           xFract="0.33699528"
                           y3="8.76066"
                           yFract="0.99111082"
                           z3="5.53616"
                           zFract="0.66906063"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76563"
                           xFract="0.53914516"
                           y3="1.35704"
                           yFract="0.15352462"
                           z3="6.99894"
                           zFract="0.84584173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07445"
                           xFract="0.34781862"
                           y3="2.82377"
                           yFract="0.3194587"
                           z3="8.18509"
                           zFract="0.98919132"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30713"
                           xFract="0.48727415"
                           y3="4.58515"
                           yFract="0.5187271"
                           z3="1.13194"
                           zFract="0.13679816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00229"
                           xFract="0.33965502"
                           y3="2.97484"
                           yFract="0.33654954"
                           z3="2.97318"
                           zFract="0.35931723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06664"
                           xFract="0.46006704"
                           y3="4.61385"
                           yFract="0.52197399"
                           z3="4.44278"
                           zFract="0.53692255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.9855"
                           xFract="0.33775553"
                           y3="2.61698"
                           yFract="0.29606413"
                           z3="5.58353"
                           zFract="0.67478542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.31026"
                           xFract="0.48762825"
                           y3="4.61835"
                           yFract="0.52248309"
                           z3="6.91986"
                           zFract="0.83628469"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69114"
                           xFract="0.304454"
                           y3="6.21674"
                           yFract="0.70331211"
                           z3="0.19644"
                           zFract="0.02374033"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40307"
                           xFract="0.49812803"
                           y3="7.2220"
                           yFract="0.81703917"
                           z3="1.52547"
                           zFract="0.18435737"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80525"
                           xFract="0.31736349"
                           y3="5.89226"
                           yFract="0.66660305"
                           z3="2.58459"
                           zFract="0.31235503"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.40866"
                           xFract="0.49876044"
                           y3="7.33297"
                           yFract="0.82959343"
                           z3="4.15433"
                           zFract="0.50206255"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77688"
                           xFract="0.31415394"
                           y3="6.27283"
                           yFract="0.70965769"
                           z3="5.56026"
                           zFract="0.67197318"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53991"
                           xFract="0.51360901"
                           y3="7.3146"
                           yFract="0.82751519"
                           z3="6.99881"
                           zFract="0.84582602"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9484"
                           xFract="0.67295428"
                           y3="8.8318"
                           yFract="0.99915903"
                           z3="0.27538"
                           zFract="0.03328045"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25595"
                           xFract="0.82088"
                           y3="1.73533"
                           yFract="0.19632132"
                           z3="1.24291"
                           zFract="0.1502092"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88539"
                           xFract="0.66582583"
                           y3="8.80263"
                           yFract="0.99585897"
                           z3="2.6839"
                           zFract="0.32435692"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07234"
                           xFract="0.80010784"
                           y3="1.51076"
                           yFract="0.17091527"
                           z3="4.08076"
                           zFract="0.49317141"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.87922"
                           xFract="0.66512781"
                           y3="8.54797"
                           yFract="0.96704878"
                           z3="5.42683"
                           zFract="0.65584779"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36531"
                           xFract="0.83325211"
                           y3="1.52402"
                           yFract="0.1724154"
                           z3="6.83096"
                           zFract="0.82554088"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90896"
                           xFract="0.66849235"
                           y3="3.01255"
                           yFract="0.34081575"
                           z3="0.00302"
                           zFract="0.00036498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61417"
                           xFract="0.86140614"
                           y3="4.17249"
                           yFract="0.47204206"
                           z3="1.18769"
                           zFract="0.1435357"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46027"
                           xFract="0.61773116"
                           y3="3.24559"
                           yFract="0.36718003"
                           z3="2.49619"
                           zFract="0.30167164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50041"
                           xFract="0.84853624"
                           y3="4.37309"
                           yFract="0.49473634"
                           z3="4.0900"
                           zFract="0.49428809"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80878"
                           xFract="0.65715879"
                           y3="3.14373"
                           yFract="0.3556564"
                           z3="5.59639"
                           zFract="0.67633959"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.2676"
                           xFract="0.82219799"
                           y3="4.31602"
                           yFract="0.48827989"
                           z3="6.85464"
                           zFract="0.82840267"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94343"
                           xFract="0.67239201"
                           y3="5.77346"
                           yFract="0.65316297"
                           z3="0.03369"
                           zFract="0.00407153"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.4534"
                           xFract="0.84321791"
                           y3="7.14869"
                           yFract="0.80874546"
                           z3="1.41836"
                           zFract="0.17141283"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07047"
                           xFract="0.6867643"
                           y3="5.86729"
                           yFract="0.66377814"
                           z3="2.76268"
                           zFract="0.33387771"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65673"
                           xFract="0.86622104"
                           y3="7.28826"
                           yFract="0.82453529"
                           z3="3.99745"
                           zFract="0.48310316"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99581"
                           xFract="0.67831787"
                           y3="5.96333"
                           yFract="0.67464334"
                           z3="5.32045"
                           zFract="0.64299146"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.58392"
                           xFract="0.8579839"
                           y3="7.64233"
                           yFract="0.86459194"
                           z3="7.06291"
                           zFract="0.85357269"/>
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                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7;;;s8s10s14;s5s14s15;s13;s5;s2;s19;s2s4s19s20;s21;s18;;s6s12s24;;s2s4s8s10s20s22;s10s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s26s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s24;s20s26s38;s9s38s43;s20s26s27s38s43s44;s9s17;s22s24s28s30s40s42s46;s13s17s47;s26s32s44;s37s39s49;s32s34s46s50;s17s39s41s50s51;s28s30s34s36s41s46s48s51s52;s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.905">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.81112"
                           xFract="0.99681946"
                           y3="0.31894"
                           yFract="0.03608231"
                           z3="0.26521"
                           zFract="0.03205138"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5946"
                           xFract="0.18040026"
                           y3="1.43136"
                           yFract="0.16193259"
                           z3="1.49523"
                           zFract="0.18070278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47866"
                           xFract="0.95920761"
                           y3="0.27876"
                           yFract="0.03153667"
                           z3="2.85294"
                           zFract="0.34478588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46358"
                           xFract="0.16557771"
                           y3="1.38453"
                           yFract="0.15663462"
                           z3="4.05213"
                           zFract="0.48971139"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.83263"
                           xFract="0.99925293"
                           y3="8.81755"
                           yFract="0.9975469"
                           z3="5.52961"
                           zFract="0.66826904"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66016"
                           xFract="0.18781719"
                           y3="1.19822"
                           yFract="0.135557"
                           z3="6.86817"
                           zFract="0.83003781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20298"
                           xFract="0.02296353"
                           y3="2.94065"
                           yFract="0.33268156"
                           z3="7.89074"
                           zFract="0.95361829"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43032"
                           xFract="0.16181494"
                           y3="4.01315"
                           yFract="0.45401561"
                           z3="1.29031"
                           zFract="0.15593762"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82247"
                           xFract="0.99810351"
                           y3="2.86829"
                           yFract="0.32449533"
                           z3="2.79787"
                           zFract="0.33813052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41679"
                           xFract="0.16028426"
                           y3="4.19042"
                           yFract="0.47407052"
                           z3="4.20413"
                           zFract="0.50808103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10971"
                           xFract="0.01241171"
                           y3="2.81054"
                           yFract="0.31796196"
                           z3="5.42052"
                           zFract="0.6550852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79189"
                           xFract="0.20272007"
                           y3="4.5636"
                           yFract="0.51628911"
                           z3="6.8799"
                           zFract="0.83145541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.83831"
                           xFract="0.99989552"
                           y3="5.72537"
                           yFract="0.64772245"
                           z3="8.1211"
                           zFract="0.98145795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2292"
                           xFract="0.13906183"
                           y3="7.45347"
                           yFract="0.84322583"
                           z3="1.47253"
                           zFract="0.17795942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17181"
                           xFract="0.01943721"
                           y3="5.51561"
                           yFract="0.62399189"
                           z3="2.64173"
                           zFract="0.31926056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2794"
                           xFract="0.14474106"
                           y3="7.40853"
                           yFract="0.83814168"
                           z3="3.95048"
                           zFract="0.4774267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7382"
                           xFract="0.98856988"
                           y3="5.8643"
                           yFract="0.66343988"
                           z3="5.64745"
                           zFract="0.68251034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.23358"
                           xFract="0.13955735"
                           y3="7.59203"
                           yFract="0.8589014"
                           z3="7.14359"
                           zFract="0.8633231"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15263"
                           xFract="0.35666328"
                           y3="0.12266"
                           yFract="0.01387677"
                           z3="0.05708"
                           zFract="0.00689828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39232"
                           xFract="0.49691186"
                           y3="1.61858"
                           yFract="0.18311316"
                           z3="1.42353"
                           zFract="0.17203763"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04333"
                           xFract="0.34429795"
                           y3="0.11019"
                           yFract="0.01246601"
                           z3="2.71232"
                           zFract="0.32779156"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42904"
                           xFract="0.50106607"
                           y3="1.32951"
                           yFract="0.1504101"
                           z3="4.15897"
                           zFract="0.50262331"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97592"
                           xFract="0.33667173"
                           y3="8.75772"
                           yFract="0.99077822"
                           z3="5.51766"
                           zFract="0.66682485"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.78061"
                           xFract="0.54083988"
                           y3="1.34488"
                           yFract="0.15214894"
                           z3="6.9944"
                           zFract="0.84529306"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08065"
                           xFract="0.34852004"
                           y3="2.8169"
                           yFract="0.31868148"
                           z3="8.18058"
                           zFract="0.98864628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30213"
                           xFract="0.48670849"
                           y3="4.60363"
                           yFract="0.52081778"
                           z3="1.12673"
                           zFract="0.13616851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97858"
                           xFract="0.33697266"
                           y3="2.9863"
                           yFract="0.33784604"
                           z3="2.97462"
                           zFract="0.35949126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07073"
                           xFract="0.46052975"
                           y3="4.61121"
                           yFract="0.52167532"
                           z3="4.4438"
                           zFract="0.53704582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.96527"
                           xFract="0.33546687"
                           y3="2.61815"
                           yFract="0.2961965"
                           z3="5.60025"
                           zFract="0.67680608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30803"
                           xFract="0.48737597"
                           y3="4.62481"
                           yFract="0.52321392"
                           z3="6.92016"
                           zFract="0.83632095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68467"
                           xFract="0.30372204"
                           y3="6.20494"
                           yFract="0.70197716"
                           z3="0.1976"
                           zFract="0.02388052"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40931"
                           xFract="0.49883398"
                           y3="7.2142"
                           yFract="0.81615674"
                           z3="1.53304"
                           zFract="0.18527223"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81666"
                           xFract="0.31865433"
                           y3="5.89154"
                           yFract="0.66652159"
                           z3="2.58335"
                           zFract="0.31220517"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41053"
                           xFract="0.498972"
                           y3="7.34535"
                           yFract="0.830994"
                           z3="4.1355"
                           zFract="0.4997869"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.76844"
                           xFract="0.3131991"
                           y3="6.27159"
                           yFract="0.7095174"
                           z3="5.55406"
                           zFract="0.67122389"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52456"
                           xFract="0.51187244"
                           y3="7.33065"
                           yFract="0.82933096"
                           z3="6.99857"
                           zFract="0.84579702"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95575"
                           xFract="0.6737858"
                           y3="8.82296"
                           yFract="0.99815895"
                           z3="0.28923"
                           zFract="0.03495427"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.25055"
                           xFract="0.82026909"
                           y3="1.72929"
                           yFract="0.195638"
                           z3="1.23676"
                           zFract="0.14946595"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88951"
                           xFract="0.66629194"
                           y3="8.79729"
                           yFract="0.99525485"
                           z3="2.67618"
                           zFract="0.32342394"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07232"
                           xFract="0.80010557"
                           y3="1.51996"
                           yFract="0.17195609"
                           z3="4.08303"
                           zFract="0.49344575"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88292"
                           xFract="0.6655464"
                           y3="8.56088"
                           yFract="0.96850932"
                           z3="5.42573"
                           zFract="0.65571485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36554"
                           xFract="0.83327813"
                           y3="1.51442"
                           yFract="0.17132934"
                           z3="6.82772"
                           zFract="0.82514931"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90365"
                           xFract="0.66789162"
                           y3="3.0278"
                           yFract="0.34254101"
                           z3="8.26844"
                           zFract="0.99926441"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60596"
                           xFract="0.86047733"
                           y3="4.17652"
                           yFract="0.47249798"
                           z3="1.18838"
                           zFract="0.14361909"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45865"
                           xFract="0.61754789"
                           y3="3.24068"
                           yFract="0.36662455"
                           z3="2.51092"
                           zFract="0.3034518"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50766"
                           xFract="0.84935645"
                           y3="4.3737"
                           yFract="0.49480535"
                           z3="4.09543"
                           zFract="0.49494432"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81607"
                           xFract="0.65798352"
                           y3="3.1199"
                           yFract="0.35296047"
                           z3="5.6024"
                           zFract="0.67706592"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.28508"
                           xFract="0.82417554"
                           y3="4.33347"
                           yFract="0.49025405"
                           z3="6.83352"
                           zFract="0.82585026"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93421"
                           xFract="0.67134894"
                           y3="5.76065"
                           yFract="0.65171375"
                           z3="0.04781"
                           zFract="0.00577797"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46467"
                           xFract="0.84449291"
                           y3="7.13805"
                           yFract="0.80754174"
                           z3="1.42508"
                           zFract="0.17222496"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06288"
                           xFract="0.68590563"
                           y3="5.86672"
                           yFract="0.66371366"
                           z3="2.7584"
                           zFract="0.33336046"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.68233"
                           xFract="0.86911721"
                           y3="7.29447"
                           yFract="0.82523784"
                           z3="3.99195"
                           zFract="0.48243847"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00877"
                           xFract="0.67978406"
                           y3="5.97874"
                           yFract="0.6763867"
                           z3="5.31299"
                           zFract="0.6420899"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.57279"
                           xFract="0.85672474"
                           y3="7.64528"
                           yFract="0.86492567"
                           z3="7.06513"
                           zFract="0.85384098"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7;;;s8s10s14;s14s15;s13;;s2;s19;s2s4s19s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20s22;s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s26s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s24;s24s30s42;s9s38;s20s26s27s38s44;s9s17;s22s24s28s30s40s42s43s46;s13s17s43s47;s26s32s44;s37s39s49;s32s34s46s50;s5s17s39s41s50s51;s28s34s36s41s46s48s51s52;s5s13s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.906">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82097"
                           xFract="0.99793381"
                           y3="0.31451"
                           yFract="0.03558114"
                           z3="0.26862"
                           zFract="0.03246349"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58032"
                           xFract="0.17878473"
                           y3="1.42112"
                           yFract="0.16077412"
                           z3="1.49438"
                           zFract="0.18060006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47211"
                           xFract="0.95846659"
                           y3="0.28864"
                           yFract="0.03265442"
                           z3="2.84667"
                           zFract="0.34402814"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46053"
                           xFract="0.16523265"
                           y3="1.3727"
                           yFract="0.15529627"
                           z3="4.03826"
                           zFract="0.48803517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.82537"
                           xFract="0.99843159"
                           y3="8.82186"
                           yFract="0.9980345"
                           z3="5.53507"
                           zFract="0.6689289"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65911"
                           xFract="0.1876984"
                           y3="1.19823"
                           yFract="0.13555813"
                           z3="6.85164"
                           zFract="0.82804011"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20136"
                           xFract="0.02278026"
                           y3="2.93474"
                           yFract="0.33201295"
                           z3="7.89594"
                           zFract="0.95424673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.43975"
                           xFract="0.16288177"
                           y3="4.01929"
                           yFract="0.45471024"
                           z3="1.29082"
                           zFract="0.15599926"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82159"
                           xFract="0.99800396"
                           y3="2.86474"
                           yFract="0.32409371"
                           z3="2.78376"
                           zFract="0.33642529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41444"
                           xFract="0.1600184"
                           y3="4.19387"
                           yFract="0.47446082"
                           z3="4.19423"
                           zFract="0.50688458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11043"
                           xFract="0.01249316"
                           y3="2.80535"
                           yFract="0.3173748"
                           z3="5.41116"
                           zFract="0.65395402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77688"
                           xFract="0.20102196"
                           y3="4.57082"
                           yFract="0.51710592"
                           z3="6.89107"
                           zFract="0.83280534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00635"
                           xFract="0.00071839"
                           y3="5.72802"
                           yFract="0.64802225"
                           z3="8.13541"
                           zFract="0.98318736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23192"
                           xFract="0.13936955"
                           y3="7.45598"
                           yFract="0.84350979"
                           z3="1.48794"
                           zFract="0.17982177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18095"
                           xFract="0.02047123"
                           y3="5.52307"
                           yFract="0.62483585"
                           z3="2.64494"
                           zFract="0.3196485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27877"
                           xFract="0.14466978"
                           y3="7.41647"
                           yFract="0.83903995"
                           z3="3.9604"
                           zFract="0.47862556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73754"
                           xFract="0.98849521"
                           y3="5.85949"
                           yFract="0.66289571"
                           z3="5.6631"
                           zFract="0.68440168"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.24478"
                           xFract="0.14082443"
                           y3="7.5892"
                           yFract="0.85858123"
                           z3="7.13425"
                           zFract="0.86219433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15975"
                           xFract="0.35746878"
                           y3="0.12104"
                           yFract="0.0136935"
                           z3="0.04895"
                           zFract="0.00591575"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.38493"
                           xFract="0.49607582"
                           y3="1.62382"
                           yFract="0.18370597"
                           z3="1.43819"
                           zFract="0.17380934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04229"
                           xFract="0.3441803"
                           y3="0.10121"
                           yFract="0.01145009"
                           z3="2.72239"
                           zFract="0.32900855"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42766"
                           xFract="0.50090995"
                           y3="1.31169"
                           yFract="0.14839409"
                           z3="4.16835"
                           zFract="0.50375691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97352"
                           xFract="0.33640021"
                           y3="8.75426"
                           yFract="0.99038678"
                           z3="5.4991"
                           zFract="0.66458182"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.79454"
                           xFract="0.54241581"
                           y3="1.3327"
                           yFract="0.15077099"
                           z3="6.9888"
                           zFract="0.84461629"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08628"
                           xFract="0.34915697"
                           y3="2.81026"
                           yFract="0.31793028"
                           z3="8.17554"
                           zFract="0.98803718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29566"
                           xFract="0.48597653"
                           y3="4.6218"
                           yFract="0.52287339"
                           z3="1.12219"
                           zFract="0.13561984"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9558"
                           xFract="0.33439551"
                           y3="2.9974"
                           yFract="0.3391018"
                           z3="2.97505"
                           zFract="0.35954322"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0755"
                           xFract="0.46106939"
                           y3="4.60846"
                           yFract="0.52136421"
                           z3="4.44396"
                           zFract="0.53706516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94599"
                           xFract="0.33328569"
                           y3="2.62063"
                           yFract="0.29647706"
                           z3="5.61663"
                           zFract="0.67878565"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30568"
                           xFract="0.48711011"
                           y3="4.63132"
                           yFract="0.52395041"
                           z3="6.91999"
                           zFract="0.8363004"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67889"
                           xFract="0.30306813"
                           y3="6.19239"
                           yFract="0.70055735"
                           z3="0.19727"
                           zFract="0.02384064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41631"
                           xFract="0.4996259"
                           y3="7.20722"
                           yFract="0.81536708"
                           z3="1.53967"
                           zFract="0.18607348"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82712"
                           xFract="0.31983769"
                           y3="5.8900"
                           yFract="0.66634737"
                           z3="2.5839"
                           zFract="0.31227164"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41171"
                           xFract="0.49910549"
                           y3="7.3569"
                           yFract="0.83230067"
                           z3="4.11554"
                           zFract="0.49737467"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75963"
                           xFract="0.31220241"
                           y3="6.27033"
                           yFract="0.70937486"
                           z3="5.54818"
                           zFract="0.67051328"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50928"
                           xFract="0.51014378"
                           y3="7.34628"
                           yFract="0.83109921"
                           z3="6.99856"
                           zFract="0.84579581"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96294"
                           xFract="0.67459922"
                           y3="8.81336"
                           yFract="0.99707288"
                           z3="0.30197"
                           zFract="0.03649393"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24553"
                           xFract="0.81970117"
                           y3="1.72321"
                           yFract="0.19495016"
                           z3="1.23245"
                           zFract="0.14894508"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8938"
                           xFract="0.66677727"
                           y3="8.79169"
                           yFract="0.99462131"
                           z3="2.66914"
                           zFract="0.32257313"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07154"
                           xFract="0.80001733"
                           y3="1.53061"
                           yFract="0.17316094"
                           z3="4.08658"
                           zFract="0.49387477"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88789"
                           xFract="0.66610866"
                           y3="8.57457"
                           yFract="0.97005809"
                           z3="5.4250"
                           zFract="0.65562662"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3651"
                           xFract="0.83322836"
                           y3="1.50445"
                           yFract="0.17020141"
                           z3="6.82441"
                           zFract="0.82474929"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89671"
                           xFract="0.66710649"
                           y3="3.0437"
                           yFract="0.34433981"
                           z3="8.25847"
                           zFract="0.9980595"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59703"
                           xFract="0.85946706"
                           y3="4.18125"
                           yFract="0.4730331"
                           z3="1.18972"
                           zFract="0.14378103"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45947"
                           xFract="0.61764066"
                           y3="3.23637"
                           yFract="0.36613695"
                           z3="2.52819"
                           zFract="0.30553893"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51378"
                           xFract="0.85004882"
                           y3="4.37393"
                           yFract="0.49483137"
                           z3="4.10134"
                           zFract="0.49565856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82224"
                           xFract="0.65868155"
                           y3="3.0957"
                           yFract="0.35022267"
                           z3="5.60696"
                           zFract="0.67761701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.30326"
                           xFract="0.82623227"
                           y3="4.35127"
                           yFract="0.4922678"
                           z3="6.81261"
                           zFract="0.82332323"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92651"
                           xFract="0.67047782"
                           y3="5.74914"
                           yFract="0.6504116"
                           z3="0.06129"
                           zFract="0.00740707"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.47659"
                           xFract="0.84584144"
                           y3="7.12855"
                           yFract="0.80646699"
                           z3="1.43115"
                           zFract="0.17295853"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05438"
                           xFract="0.68494401"
                           y3="5.86505"
                           yFract="0.66352473"
                           z3="2.75451"
                           zFract="0.33289034"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.70627"
                           xFract="0.87182559"
                           y3="7.2998"
                           yFract="0.82584084"
                           z3="3.98682"
                           zFract="0.4818185"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02183"
                           xFract="0.68126156"
                           y3="5.99353"
                           yFract="0.67805992"
                           z3="5.30672"
                           zFract="0.64133215"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.56032"
                           xFract="0.85531398"
                           y3="7.64694"
                           yFract="0.86511347"
                           z3="7.06776"
                           zFract="0.85415883"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s19s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20s22;s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s26s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s24;s24s30s42;s9s38;s20s26s27s38;s9s17;s22s24s28s30s40s42s43s46;s17s43s47;s26s32s44;s37s39s49;s32s34s46s50;s5s17s41s50s51;s28s34s36s41s46s48s51s52;s5s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.907">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83012"
                           xFract="0.99896897"
                           y3="0.30943"
                           yFract="0.03500643"
                           z3="0.27105"
                           zFract="0.03275716"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5663"
                           xFract="0.17719862"
                           y3="1.41219"
                           yFract="0.15976385"
                           z3="1.4932"
                           zFract="0.18045745"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46729"
                           xFract="0.95792129"
                           y3="0.29792"
                           yFract="0.03370428"
                           z3="2.83869"
                           zFract="0.34306373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45783"
                           xFract="0.1649272"
                           y3="1.36057"
                           yFract="0.15392398"
                           z3="4.02519"
                           zFract="0.48645562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81818"
                           xFract="0.99761818"
                           y3="8.82724"
                           yFract="0.99864315"
                           z3="5.53922"
                           zFract="0.66943044"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6562"
                           xFract="0.18736919"
                           y3="1.19905"
                           yFract="0.1356509"
                           z3="6.83637"
                           zFract="0.82619469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1997"
                           xFract="0.02259246"
                           y3="2.92821"
                           yFract="0.3312742"
                           z3="7.90131"
                           zFract="0.95489571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.45024"
                           xFract="0.16406852"
                           y3="4.02644"
                           yFract="0.45551914"
                           z3="1.29106"
                           zFract="0.15602826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.82042"
                           xFract="0.99787159"
                           y3="2.86041"
                           yFract="0.32360385"
                           z3="2.76991"
                           zFract="0.33475147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4132"
                           xFract="0.15987812"
                           y3="4.19935"
                           yFract="0.47508079"
                           z3="4.1852"
                           zFract="0.50579328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11014"
                           xFract="0.01246036"
                           y3="2.79965"
                           yFract="0.31672995"
                           z3="5.40309"
                           zFract="0.65297874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76161"
                           xFract="0.19929443"
                           y3="4.57698"
                           yFract="0.51780282"
                           z3="6.90165"
                           zFract="0.83408396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0139"
                           xFract="0.00157253"
                           y3="5.73094"
                           yFract="0.6483526"
                           z3="8.15023"
                           zFract="0.98497839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23425"
                           xFract="0.13963315"
                           y3="7.45945"
                           yFract="0.84390236"
                           z3="1.50335"
                           zFract="0.18168411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18978"
                           xFract="0.02147019"
                           y3="5.53159"
                           yFract="0.62579974"
                           z3="2.64807"
                           zFract="0.32002676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2789"
                           xFract="0.14468449"
                           y3="7.42448"
                           yFract="0.83994613"
                           z3="3.97034"
                           zFract="0.47982684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73797"
                           xFract="0.98854386"
                           y3="5.85518"
                           yFract="0.66240811"
                           z3="5.67804"
                           zFract="0.68620723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25652"
                           xFract="0.1421526"
                           y3="7.58607"
                           yFract="0.85822713"
                           z3="7.12471"
                           zFract="0.8610414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16642"
                           xFract="0.35822337"
                           y3="0.11805"
                           yFract="0.01335523"
                           z3="0.04134"
                           zFract="0.00499606"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37795"
                           xFract="0.49528616"
                           y3="1.6277"
                           yFract="0.18414493"
                           z3="1.45236"
                           zFract="0.17552182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04113"
                           xFract="0.34404906"
                           y3="0.09057"
                           yFract="0.01024636"
                           z3="2.73237"
                           zFract="0.33021466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42742"
                           xFract="0.5008828"
                           y3="1.29523"
                           yFract="0.14653194"
                           z3="4.17778"
                           zFract="0.50489655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9715"
                           xFract="0.33617168"
                           y3="8.75029"
                           yFract="0.98993765"
                           z3="5.48063"
                           zFract="0.66234967"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.80737"
                           xFract="0.54386729"
                           y3="1.32054"
                           yFract="0.14939531"
                           z3="6.98231"
                           zFract="0.84383195"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09132"
                           xFract="0.34972716"
                           y3="2.80388"
                           yFract="0.3172085"
                           z3="8.1700"
                           zFract="0.98736765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2878"
                           xFract="0.48508731"
                           y3="4.63915"
                           yFract="0.52483623"
                           z3="1.11857"
                           zFract="0.13518235"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.93427"
                           xFract="0.33195978"
                           y3="3.00796"
                           yFract="0.34029647"
                           z3="2.97448"
                           zFract="0.35947434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08094"
                           xFract="0.46168483"
                           y3="4.60558"
                           yFract="0.52103839"
                           z3="4.44334"
                           zFract="0.53699023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92786"
                           xFract="0.3312346"
                           y3="2.62448"
                           yFract="0.29691262"
                           z3="5.63238"
                           zFract="0.68068909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.3032"
                           xFract="0.48682954"
                           y3="4.63785"
                           yFract="0.52468916"
                           z3="6.91928"
                           zFract="0.8362146"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67377"
                           xFract="0.3024889"
                           y3="6.17934"
                           yFract="0.69908098"
                           z3="0.19557"
                           zFract="0.02363519"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42395"
                           xFract="0.50049023"
                           y3="7.20117"
                           yFract="0.81468263"
                           z3="1.54519"
                           zFract="0.18674059"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83648"
                           xFract="0.3208966"
                           y3="5.88765"
                           yFract="0.66608151"
                           z3="2.58632"
                           zFract="0.3125641"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41231"
                           xFract="0.49917337"
                           y3="7.36752"
                           yFract="0.83350214"
                           z3="4.09477"
                           zFract="0.49486456"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75059"
                           xFract="0.3111797"
                           y3="6.26897"
                           yFract="0.709221"
                           z3="5.54258"
                           zFract="0.6698365"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49422"
                           xFract="0.50844001"
                           y3="7.36132"
                           yFract="0.83280072"
                           z3="6.99872"
                           zFract="0.84581515"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96985"
                           xFract="0.67538096"
                           y3="8.80303"
                           yFract="0.99590423"
                           z3="0.31346"
                           zFract="0.03788253"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.24082"
                           xFract="0.81916831"
                           y3="1.71729"
                           yFract="0.19428042"
                           z3="1.22982"
                           zFract="0.14862723"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89832"
                           xFract="0.66728863"
                           y3="8.78594"
                           yFract="0.9939708"
                           z3="2.66293"
                           zFract="0.32182264"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07002"
                           xFract="0.79984537"
                           y3="1.54259"
                           yFract="0.17451626"
                           z3="4.09128"
                           zFract="0.49444278"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.89408"
                           xFract="0.66680895"
                           y3="8.58881"
                           yFract="0.97166909"
                           z3="5.42455"
                           zFract="0.65557224"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36404"
                           xFract="0.83310844"
                           y3="1.4942"
                           yFract="0.16904181"
                           z3="6.82116"
                           zFract="0.82435652"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88831"
                           xFract="0.66615618"
                           y3="3.0601"
                           yFract="0.34619518"
                           z3="8.24777"
                           zFract="0.99676638"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.58747"
                           xFract="0.85838551"
                           y3="4.18662"
                           yFract="0.47364062"
                           z3="1.19172"
                           zFract="0.14402274"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46255"
                           xFract="0.6179891"
                           y3="3.2328"
                           yFract="0.36573307"
                           z3="2.54771"
                           zFract="0.30789797"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51876"
                           xFract="0.85061222"
                           y3="4.3738"
                           yFract="0.49481666"
                           z3="4.10759"
                           zFract="0.49641389"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82731"
                           xFract="0.65925513"
                           y3="3.07142"
                           yFract="0.34747583"
                           z3="5.61018"
                           zFract="0.67800615"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.32179"
                           xFract="0.82832861"
                           y3="4.36914"
                           yFract="0.49428947"
                           z3="6.7921"
                           zFract="0.82084453"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92051"
                           xFract="0.66979903"
                           y3="5.73912"
                           yFract="0.64927802"
                           z3="0.07391"
                           zFract="0.00893223"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48907"
                           xFract="0.84725333"
                           y3="7.12018"
                           yFract="0.80552007"
                           z3="1.43655"
                           zFract="0.17361114"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04512"
                           xFract="0.6838964"
                           y3="5.8623"
                           yFract="0.66321361"
                           z3="2.75109"
                           zFract="0.33247702"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.72834"
                           xFract="0.87432242"
                           y3="7.30413"
                           yFract="0.8263307"
                           z3="3.98207"
                           zFract="0.48124445"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03484"
                           xFract="0.68273341"
                           y3="6.00775"
                           yFract="0.67966866"
                           z3="5.30161"
                           zFract="0.64071459"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54669"
                           xFract="0.85377199"
                           y3="7.64727"
                           yFract="0.86515081"
                           z3="7.0708"
                           zFract="0.85452622"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20s22;s27;s4s6s10s12s22s24s25s27s28;s12s25s28;s14s26;s26s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s24;s24s30s42;s9s38;s20s26s27s38;s9s17;s22s24s28s30s40s42s43s46;s17s43s47;s26s32s44;s37s39s49;s32s34s46s49s50;s5s17s41s50s51;s28s34s36s41s46s48s51s52;s5s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.908">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83842"
                           xFract="0.99990797"
                           y3="0.30364"
                           yFract="0.03435139"
                           z3="0.27235"
                           zFract="0.03291427"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.55285"
                           xFract="0.175677"
                           y3="1.4046"
                           yFract="0.15890518"
                           z3="1.49174"
                           zFract="0.18028101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46408"
                           xFract="0.95755814"
                           y3="0.3066"
                           yFract="0.03468627"
                           z3="2.82911"
                           zFract="0.34190596"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45549"
                           xFract="0.16466247"
                           y3="1.34826"
                           yFract="0.15253133"
                           z3="4.01304"
                           zFract="0.48498726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.81108"
                           xFract="0.99681494"
                           y3="8.83362"
                           yFract="0.99936493"
                           z3="5.54212"
                           zFract="0.66978091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65145"
                           xFract="0.18683181"
                           y3="1.20047"
                           yFract="0.13581155"
                           z3="6.82253"
                           zFract="0.82452209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19796"
                           xFract="0.02239561"
                           y3="2.92111"
                           yFract="0.33047096"
                           z3="7.90684"
                           zFract="0.95556402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.46165"
                           xFract="0.16535936"
                           y3="4.03451"
                           yFract="0.45643211"
                           z3="1.29096"
                           zFract="0.15601617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81897"
                           xFract="0.99770755"
                           y3="2.85543"
                           yFract="0.32304045"
                           z3="2.75639"
                           zFract="0.33311754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41292"
                           xFract="0.15984644"
                           y3="4.20681"
                           yFract="0.47592475"
                           z3="4.17725"
                           zFract="0.5048325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10894"
                           xFract="0.0123246"
                           y3="2.79349"
                           yFract="0.31603306"
                           z3="5.39631"
                           zFract="0.65215936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74621"
                           xFract="0.1975522"
                           y3="4.58203"
                           yFract="0.51837413"
                           z3="6.91153"
                           zFract="0.83527799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02167"
                           xFract="0.00245157"
                           y3="5.73417"
                           yFract="0.64871801"
                           z3="8.16551"
                           zFract="0.98682503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2363"
                           xFract="0.13986507"
                           y3="7.46384"
                           yFract="0.84439901"
                           z3="1.51862"
                           zFract="0.18352953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19824"
                           xFract="0.02242728"
                           y3="5.54101"
                           yFract="0.62686544"
                           z3="2.65109"
                           zFract="0.32039174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27982"
                           xFract="0.14478857"
                           y3="7.43253"
                           yFract="0.84085685"
                           z3="3.98027"
                           zFract="0.48102691"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.73958"
                           xFract="0.988726"
                           y3="5.85157"
                           yFract="0.66199971"
                           z3="5.69209"
                           zFract="0.68790521"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26868"
                           xFract="0.14352828"
                           y3="7.58268"
                           yFract="0.85784361"
                           z3="7.11503"
                           zFract="0.85987154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17254"
                           xFract="0.35891574"
                           y3="0.11388"
                           yFract="0.01288347"
                           z3="0.03436"
                           zFract="0.0041525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37136"
                           xFract="0.49454062"
                           y3="1.63024"
                           yFract="0.18443228"
                           z3="1.46599"
                           zFract="0.17716905"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0398"
                           xFract="0.3438986"
                           y3="0.0784"
                           yFract="0.00886955"
                           z3="2.74205"
                           zFract="0.33138451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.42823"
                           xFract="0.50097443"
                           y3="1.28038"
                           yFract="0.14485193"
                           z3="4.18715"
                           zFract="0.50602894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96976"
                           xFract="0.33597483"
                           y3="8.74583"
                           yFract="0.98943308"
                           z3="5.46241"
                           zFract="0.66014773"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.81902"
                           xFract="0.54518528"
                           y3="1.30845"
                           yFract="0.14802754"
                           z3="6.97511"
                           zFract="0.84296181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09579"
                           xFract="0.35023286"
                           y3="2.79776"
                           yFract="0.31651613"
                           z3="8.16405"
                           zFract="0.98664858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27862"
                           xFract="0.48404876"
                           y3="4.65526"
                           yFract="0.52665879"
                           z3="1.11608"
                           zFract="0.13488143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91424"
                           xFract="0.32969375"
                           y3="3.01778"
                           yFract="0.34140743"
                           z3="2.97292"
                           zFract="0.35928581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08704"
                           xFract="0.46237493"
                           y3="4.60258"
                           yFract="0.52069899"
                           z3="4.44201"
                           zFract="0.5368295"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91106"
                           xFract="0.32933399"
                           y3="2.62976"
                           yFract="0.29750996"
                           z3="5.64723"
                           zFract="0.68248375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.30058"
                           xFract="0.48653314"
                           y3="4.64439"
                           yFract="0.52542904"
                           z3="6.91796"
                           zFract="0.83605507"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66925"
                           xFract="0.30197754"
                           y3="6.16603"
                           yFract="0.69757519"
                           z3="0.19262"
                           zFract="0.02327867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43207"
                           xFract="0.50140886"
                           y3="7.19611"
                           yFract="0.81411018"
                           z3="1.54948"
                           zFract="0.18725905"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.84467"
                           xFract="0.32182315"
                           y3="5.88456"
                           yFract="0.66573193"
                           z3="2.59064"
                           zFract="0.31308619"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41243"
                           xFract="0.49918695"
                           y3="7.37711"
                           yFract="0.83458707"
                           z3="4.0735"
                           zFract="0.49229402"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.74147"
                           xFract="0.31014793"
                           y3="6.26747"
                           yFract="0.7090513"
                           z3="5.53724"
                           zFract="0.66919115"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47952"
                           xFract="0.50677697"
                           y3="7.37567"
                           yFract="0.83442416"
                           z3="6.99899"
                           zFract="0.84584778"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97638"
                           xFract="0.67611971"
                           y3="8.79205"
                           yFract="0.99466204"
                           z3="0.3236"
                           zFract="0.03910798"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23632"
                           xFract="0.81865922"
                           y3="1.71171"
                           yFract="0.19364914"
                           z3="1.22869"
                           zFract="0.14849067"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90309"
                           xFract="0.66782827"
                           y3="8.78014"
                           yFract="0.99331464"
                           z3="2.65769"
                           zFract="0.32118937"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06783"
                           xFract="0.79959761"
                           y3="1.55575"
                           yFract="0.17600508"
                           z3="4.09695"
                           zFract="0.49512802"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90144"
                           xFract="0.6676416"
                           y3="8.60334"
                           yFract="0.9733129"
                           z3="5.42432"
                           zFract="0.65554445"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36243"
                           xFract="0.83292629"
                           y3="1.48376"
                           yFract="0.16786071"
                           z3="6.81808"
                           zFract="0.82398429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87863"
                           xFract="0.66506106"
                           y3="3.07685"
                           yFract="0.34809014"
                           z3="8.23645"
                           zFract="0.99539833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.57736"
                           xFract="0.85724175"
                           y3="4.19257"
                           yFract="0.47431375"
                           z3="1.19438"
                           zFract="0.14434421"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.46767"
                           xFract="0.61856834"
                           y3="3.23007"
                           yFract="0.36542422"
                           z3="2.5692"
                           zFract="0.3104951"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52264"
                           xFract="0.85105117"
                           y3="4.37333"
                           yFract="0.49476349"
                           z3="4.11409"
                           zFract="0.49719944"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83131"
                           xFract="0.65970765"
                           y3="3.04737"
                           yFract="0.34475501"
                           z3="5.61218"
                           zFract="0.67824786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.34032"
                           xFract="0.83042495"
                           y3="4.38675"
                           yFract="0.49628172"
                           z3="6.77222"
                           zFract="0.81844198"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91638"
                           xFract="0.66933179"
                           y3="5.73072"
                           yFract="0.64832771"
                           z3="0.08547"
                           zFract="0.01032929"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50199"
                           xFract="0.84871499"
                           y3="7.11295"
                           yFract="0.80470213"
                           z3="1.44128"
                           zFract="0.17418277"/>
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                           id="a51"
                           x3="6.03528"
                           xFract="0.68278318"
                           y3="5.85846"
                           yFract="0.66277919"
                           z3="2.74825"
                           zFract="0.3321338"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.74837"
                           xFract="0.87658845"
                           y3="7.30737"
                           yFract="0.82669725"
                           z3="3.97773"
                           zFract="0.48071994"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04768"
                           xFract="0.68418602"
                           y3="6.02141"
                           yFract="0.68121404"
                           z3="5.29761"
                           zFract="0.64023118"/>
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                           id="a54"
                           x3="7.53206"
                           xFract="0.85211687"
                           y3="7.64628"
                           yFract="0.86503881"
                           z3="7.07424"
                           zFract="0.85494195"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20s22;s27;s4s6s10s12s22s24s25s28;s12s25s28;s8s14s26;s26s31;s8s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s24;s24s30s42;s9s38;s20s26s27s38;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s46s49s50;s5s17s41s50s51;s28s34s36s41s46s48s51s52;s5s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.909">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00649"
                           xFract="0.00073423"
                           y3="0.29709"
                           yFract="0.03361038"
                           z3="0.2724"
                           zFract="0.03292031"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54026"
                           xFract="0.17425267"
                           y3="1.39837"
                           yFract="0.15820037"
                           z3="1.49006"
                           zFract="0.18007797"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46234"
                           xFract="0.95736129"
                           y3="0.31465"
                           yFract="0.03559698"
                           z3="2.81807"
                           zFract="0.34057175"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45348"
                           xFract="0.16443507"
                           y3="1.33593"
                           yFract="0.15113641"
                           z3="4.00191"
                           zFract="0.48364217"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.80407"
                           xFract="0.99602188"
                           y3="0.00164"
                           yFract="0.00018554"
                           z3="5.54381"
                           zFract="0.66998515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64488"
                           xFract="0.18608853"
                           y3="1.20227"
                           yFract="0.13601519"
                           z3="6.81028"
                           zFract="0.82304164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1961"
                           xFract="0.02218518"
                           y3="2.9135"
                           yFract="0.32961003"
                           z3="7.91253"
                           zFract="0.95625168"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.47385"
                           xFract="0.16673957"
                           y3="4.04344"
                           yFract="0.45744238"
                           z3="1.29047"
                           zFract="0.15595696"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81728"
                           xFract="0.99751636"
                           y3="2.84995"
                           yFract="0.32242049"
                           z3="2.74326"
                           zFract="0.33153075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41342"
                           xFract="0.15990301"
                           y3="4.21617"
                           yFract="0.47698367"
                           z3="4.17052"
                           zFract="0.50401916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10694"
                           xFract="0.01209833"
                           y3="2.7869"
                           yFract="0.31528752"
                           z3="5.39079"
                           zFract="0.65149225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73079"
                           xFract="0.1958077"
                           y3="4.58588"
                           yFract="0.51880969"
                           z3="6.92064"
                           zFract="0.83637896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0296"
                           xFract="0.00334871"
                           y3="5.73773"
                           yFract="0.64912076"
                           z3="8.18118"
                           zFract="0.98871879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.23818"
                           xFract="0.14007776"
                           y3="7.46907"
                           yFract="0.84499069"
                           z3="1.5336"
                           zFract="0.18533991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20627"
                           xFract="0.02333573"
                           y3="5.55118"
                           yFract="0.62801599"
                           z3="2.65395"
                           zFract="0.32073738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28156"
                           xFract="0.14498542"
                           y3="7.4406"
                           yFract="0.84176982"
                           z3="3.99016"
                           zFract="0.48222214"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74248"
                           xFract="0.98905408"
                           y3="5.84891"
                           yFract="0.66169878"
                           z3="5.70505"
                           zFract="0.68947146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28111"
                           xFract="0.14493451"
                           y3="7.5791"
                           yFract="0.8574386"
                           z3="7.10526"
                           zFract="0.85869081"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17804"
                           xFract="0.35953796"
                           y3="0.10871"
                           yFract="0.01229858"
                           z3="0.02807"
                           zFract="0.00339234"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36519"
                           xFract="0.49384259"
                           y3="1.63148"
                           yFract="0.18457257"
                           z3="1.47905"
                           zFract="0.17874738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03825"
                           xFract="0.34372324"
                           y3="0.06489"
                           yFract="0.00734113"
                           z3="2.75124"
                           zFract="0.33249515"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.43001"
                           xFract="0.50117581"
                           y3="1.26731"
                           yFract="0.14337329"
                           z3="4.19635"
                           zFract="0.50714079"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9682"
                           xFract="0.33579835"
                           y3="8.74091"
                           yFract="0.98887647"
                           z3="5.44459"
                           zFract="0.65799413"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.82942"
                           xFract="0.54636185"
                           y3="1.29646"
                           yFract="0.14667109"
                           z3="6.9674"
                           zFract="0.84203004"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09969"
                           xFract="0.35067407"
                           y3="2.79193"
                           yFract="0.31585657"
                           z3="8.15776"
                           zFract="0.98588842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26822"
                           xFract="0.48287219"
                           y3="4.66971"
                           yFract="0.52829354"
                           z3="1.11487"
                           zFract="0.1347352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89592"
                           xFract="0.32762117"
                           y3="3.02671"
                           yFract="0.3424177"
                           z3="2.97038"
                           zFract="0.35897884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09381"
                           xFract="0.46314084"
                           y3="4.59946"
                           yFract="0.52034602"
                           z3="4.44003"
                           zFract="0.53659021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89575"
                           xFract="0.32760194"
                           y3="2.63651"
                           yFract="0.2982736"
                           z3="5.66094"
                           zFract="0.68414064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29781"
                           xFract="0.48621976"
                           y3="4.65091"
                           yFract="0.52616666"
                           z3="6.91597"
                           zFract="0.83581458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66529"
                           xFract="0.30152954"
                           y3="6.1527"
                           yFract="0.69606714"
                           z3="0.18857"
                           zFract="0.02278922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44053"
                           xFract="0.50236596"
                           y3="7.1921"
                           yFract="0.81365652"
                           z3="1.55242"
                           zFract="0.18761436"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8516"
                           xFract="0.32260716"
                           y3="5.88082"
                           yFract="0.66530882"
                           z3="2.59684"
                           zFract="0.31383547"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41222"
                           xFract="0.49916319"
                           y3="7.38556"
                           yFract="0.83554304"
                           z3="4.05207"
                           zFract="0.48970414"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7324"
                           xFract="0.30912183"
                           y3="6.26574"
                           yFract="0.70885558"
                           z3="5.53212"
                           zFract="0.66857238"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46532"
                           xFract="0.5051705"
                           y3="7.3892"
                           yFract="0.83595484"
                           z3="6.99929"
                           zFract="0.84588403"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98243"
                           xFract="0.67680416"
                           y3="8.78048"
                           yFract="0.9933531"
                           z3="0.3323"
                           zFract="0.0401594"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.23192"
                           xFract="0.81816144"
                           y3="1.70667"
                           yFract="0.19307896"
                           z3="1.22887"
                           zFract="0.14851242"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90816"
                           xFract="0.66840185"
                           y3="8.77439"
                           yFract="0.99266413"
                           z3="2.65356"
                           zFract="0.32069025"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06507"
                           xFract="0.79928537"
                           y3="1.56989"
                           yFract="0.17760477"
                           z3="4.10338"
                           zFract="0.4959051"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9099"
                           xFract="0.6685987"
                           y3="8.6179"
                           yFract="0.9749601"
                           z3="5.42423"
                           zFract="0.65553357"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36031"
                           xFract="0.83268645"
                           y3="1.47322"
                           yFract="0.1666683"
                           z3="6.81528"
                           zFract="0.8236459"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86784"
                           xFract="0.66384037"
                           y3="3.09379"
                           yFract="0.35000659"
                           z3="8.22464"
                           zFract="0.99397105"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56681"
                           xFract="0.85604821"
                           y3="4.19903"
                           yFract="0.47504458"
                           z3="1.19769"
                           zFract="0.14474423"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.47461"
                           xFract="0.61935348"
                           y3="3.22823"
                           yFract="0.36521606"
                           z3="2.59239"
                           zFract="0.31329768"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52546"
                           xFract="0.8513702"
                           y3="4.37255"
                           yFract="0.49467525"
                           z3="4.12071"
                           zFract="0.49799948"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83429"
                           xFract="0.66004479"
                           y3="3.02383"
                           yFract="0.34209188"
                           z3="5.61307"
                           zFract="0.67835542"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3585"
                           xFract="0.83248169"
                           y3="4.40378"
                           yFract="0.49820836"
                           z3="6.75319"
                           zFract="0.81614215"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91423"
                           xFract="0.66908856"
                           y3="5.72405"
                           yFract="0.64757312"
                           z3="0.0958"
                           zFract="0.0115777"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51523"
                           xFract="0.85021286"
                           y3="7.10684"
                           yFract="0.80401089"
                           z3="1.44538"
                           zFract="0.17467827"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.02504"
                           xFract="0.68162471"
                           y3="5.85356"
                           yFract="0.66222484"
                           z3="2.74604"
                           zFract="0.33186672"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.76626"
                           xFract="0.87861238"
                           y3="7.30946"
                           yFract="0.82693369"
                           z3="3.97383"
                           zFract="0.48024862"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06023"
                           xFract="0.68560583"
                           y3="6.03459"
                           yFract="0.68270512"
                           z3="5.29467"
                           zFract="0.63987588"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51664"
                           xFract="0.85037238"
                           y3="7.64396"
                           yFract="0.86477634"
                           z3="7.07802"
                           zFract="0.85539878"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.910">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.01269"
                           xFract="0.00143564"
                           y3="0.28973"
                           yFract="0.03277773"
                           z3="0.27107"
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                     <atom elementType="Cu"
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                           x3="1.52879"
                           xFract="0.17295504"
                           y3="1.39351"
                           yFract="0.15765055"
                           z3="1.48822"
                           zFract="0.1798556"/>
                     <atom elementType="Cu"
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                           x3="8.46193"
                           xFract="0.95731491"
                           y3="0.32206"
                           yFract="0.03643529"
                           z3="2.80575"
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                     <atom elementType="Cu"
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                           x3="1.4518"
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                           y3="1.3237"
                           yFract="0.1497528"
                           z3="3.99187"
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                     <atom elementType="Cu"
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                           x3="8.79713"
                           xFract="0.99523675"
                           y3="0.00965"
                           yFract="0.00109172"
                           z3="5.54437"
                           zFract="0.67005283"/>
                     <atom elementType="Cu"
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                           x3="1.63658"
                           xFract="0.18514954"
                           y3="1.20425"
                           yFract="0.13623919"
                           z3="6.7997"
                           zFract="0.82176302"/>
                     <atom elementType="Cu"
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                           x3="0.19409"
                           xFract="0.02195779"
                           y3="2.90544"
                           yFract="0.32869818"
                           z3="7.91841"
                           zFract="0.95696229"/>
                     <atom elementType="Cu"
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                           x3="1.48669"
                           xFract="0.16819219"
                           y3="4.05315"
                           yFract="0.45854089"
                           z3="1.28955"
                           zFract="0.15584577"/>
                     <atom elementType="Cu"
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                           x3="8.81538"
                           xFract="0.99730141"
                           y3="2.84412"
                           yFract="0.32176093"
                           z3="2.73061"
                           zFract="0.33000196"/>
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                           x3="1.41453"
                           xFract="0.16002858"
                           y3="4.22733"
                           yFract="0.47824622"
                           z3="4.16517"
                           zFract="0.5033726"/>
                     <atom elementType="Cu"
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                           x3="0.10426"
                           xFract="0.01179514"
                           y3="2.77997"
                           yFract="0.31450351"
                           z3="5.38645"
                           zFract="0.65096775"/>
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                           x3="1.71544"
                           xFract="0.19407113"
                           y3="4.58848"
                           yFract="0.51910383"
                           z3="6.92888"
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                           y3="5.74166"
                           yFract="0.64956537"
                           z3="8.19721"
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                           xFract="0.14028592"
                           y3="7.47509"
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                           z3="1.54816"
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                           xFract="0.02418988"
                           y3="5.56195"
                           yFract="0.62923442"
                           z3="2.65665"
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                           y3="5.84743"
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                           y3="7.57538"
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                           z3="7.09547"
                           zFract="0.85750766"/>
                     <atom elementType="Cu"
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                           xFract="0.36007647"
                           y3="0.10274"
                           yFract="0.01162318"
                           z3="0.02258"
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                           y3="1.63152"
                           yFract="0.18457709"
                           z3="1.49151"
                           zFract="0.18025321"/>
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                           xFract="0.34352187"
                           y3="0.05022"
                           yFract="0.00568149"
                           z3="2.75975"
                           zFract="0.33352361"/>
                     <atom elementType="Cu"
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                           xFract="0.50148013"
                           y3="1.25617"
                           yFract="0.142113"
                           z3="4.20529"
                           zFract="0.50822121"/>
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                           id="a23"
                           x3="2.96674"
                           xFract="0.33563317"
                           y3="8.73556"
                           yFract="0.98827121"
                           z3="5.42734"
                           zFract="0.65590942"/>
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                           xFract="0.54738683"
                           y3="1.28461"
                           yFract="0.14533047"
                           z3="6.95936"
                           zFract="0.84105838"/>
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                           y3="2.78636"
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                           z3="8.1512"
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                           xFract="0.48157569"
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                           yFract="0.5297043"
                           z3="1.11506"
                           zFract="0.13475816"/>
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                           xFract="0.32576467"
                           y3="3.03459"
                           yFract="0.34330918"
                           z3="2.96689"
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                           y3="4.59625"
                           yFract="0.51998287"
                           z3="4.43748"
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                           y3="2.64477"
                           yFract="0.29920807"
                           z3="5.67329"
                           zFract="0.68563318"/>
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                           xFract="0.48588715"
                           y3="4.6574"
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                           z3="6.91328"
                           zFract="0.83548948"/>
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                           y3="6.13959"
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                           yFract="0.81332052"
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;s2;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20s22;s27;s4s6s10s12s22s25s28;s12s25s28;s8s14s26;s26s31;s8s10s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30s42;s9s38;s20s26s27s28;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.911">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01766"
                           xFract="0.00199791"
                           y3="0.28153"
                           yFract="0.03185005"
                           z3="0.26828"
                           zFract="0.0324224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51868"
                           xFract="0.17181128"
                           y3="1.39004"
                           yFract="0.15725798"
                           z3="1.48623"
                           zFract="0.17961511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46264"
                           xFract="0.95739523"
                           y3="0.32879"
                           yFract="0.03719666"
                           z3="2.79233"
                           zFract="0.33746099"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45042"
                           xFract="0.16408889"
                           y3="1.31169"
                           yFract="0.14839409"
                           z3="3.9830"
                           zFract="0.48135684"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.79023"
                           xFract="0.99445614"
                           y3="0.01827"
                           yFract="0.00206692"
                           z3="5.54386"
                           zFract="0.66999119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62665"
                           xFract="0.18402614"
                           y3="1.20622"
                           yFract="0.13646206"
                           z3="6.79083"
                           zFract="0.82069105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19187"
                           xFract="0.02170663"
                           y3="2.89699"
                           yFract="0.32774222"
                           z3="7.9245"
                           zFract="0.95769828"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.50001"
                           xFract="0.1696991"
                           y3="4.06355"
                           yFract="0.45971746"
                           z3="1.28816"
                           zFract="0.15567779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81331"
                           xFract="0.99706722"
                           y3="2.83813"
                           yFract="0.32108327"
                           z3="2.7185"
                           zFract="0.32853843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41608"
                           xFract="0.16020394"
                           y3="4.24018"
                           yFract="0.47969996"
                           z3="4.16134"
                           zFract="0.50290973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10103"
                           xFract="0.01142972"
                           y3="2.77275"
                           yFract="0.3136867"
                           z3="5.38325"
                           zFract="0.65058102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70025"
                           xFract="0.19235265"
                           y3="4.58977"
                           yFract="0.51924977"
                           z3="6.9362"
                           zFract="0.83825943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0457"
                           xFract="0.00517013"
                           y3="5.74597"
                           yFract="0.65005297"
                           z3="8.21352"
                           zFract="0.99262717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24194"
                           xFract="0.14050313"
                           y3="7.48183"
                           yFract="0.84643425"
                           z3="1.56219"
                           zFract="0.18879509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22083"
                           xFract="0.02498294"
                           y3="5.57316"
                           yFract="0.63050263"
                           z3="2.65918"
                           zFract="0.32136944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28752"
                           xFract="0.14565969"
                           y3="7.45668"
                           yFract="0.84358898"
                           z3="4.00969"
                           zFract="0.4845824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75271"
                           xFract="0.99021142"
                           y3="5.8474"
                           yFract="0.66152795"
                           z3="5.7270"
                           zFract="0.69212418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3063"
                           xFract="0.14778431"
                           y3="7.57159"
                           yFract="0.85658898"
                           z3="7.08569"
                           zFract="0.85632572"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18675"
                           xFract="0.36052334"
                           y3="0.09615"
                           yFract="0.01087764"
                           z3="0.01794"
                           zFract="0.0021681"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35418"
                           xFract="0.49259701"
                           y3="1.63045"
                           yFract="0.18445604"
                           z3="1.50339"
                           zFract="0.18168894"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0344"
                           xFract="0.34328768"
                           y3="0.03461"
                           yFract="0.0039155"
                           z3="2.76739"
                           zFract="0.33444692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4362"
                           xFract="0.5018761"
                           y3="1.24707"
                           yFract="0.1410835"
                           z3="4.21383"
                           zFract="0.5092533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96527"
                           xFract="0.33546687"
                           y3="8.72985"
                           yFract="0.98762523"
                           z3="5.41083"
                           zFract="0.65391414"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.84614"
                           xFract="0.54825342"
                           y3="1.27293"
                           yFract="0.14400909"
                           z3="6.9512"
                           zFract="0.84007222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10597"
                           xFract="0.35138454"
                           y3="2.78106"
                           yFract="0.31462683"
                           z3="8.14446"
                           zFract="0.98428107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24438"
                           xFract="0.48017512"
                           y3="4.69241"
                           yFract="0.53086164"
                           z3="1.11668"
                           zFract="0.13495394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86513"
                           xFract="0.32413783"
                           y3="3.04131"
                           yFract="0.34406943"
                           z3="2.9625"
                           zFract="0.35802652"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10923"
                           xFract="0.46488533"
                           y3="4.59294"
                           yFract="0.5196084"
                           z3="4.43443"
                           zFract="0.53591343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86998"
                           xFract="0.32468652"
                           y3="2.65454"
                           yFract="0.30031337"
                           z3="5.68413"
                           zFract="0.68694322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.29178"
                           xFract="0.48553758"
                           y3="4.66387"
                           yFract="0.52763285"
                           z3="6.90989"
                           zFract="0.83507979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65878"
                           xFract="0.30079305"
                           y3="6.12693"
                           yFract="0.69315173"
                           z3="0.17782"
                           zFract="0.02149005"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45777"
                           xFract="0.50431635"
                           y3="7.18721"
                           yFract="0.81310331"
                           z3="1.55385"
                           zFract="0.18778718"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86155"
                           xFract="0.32373282"
                           y3="5.87174"
                           yFract="0.66428158"
                           z3="2.61474"
                           zFract="0.31599874"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4114"
                           xFract="0.49907042"
                           y3="7.39869"
                           yFract="0.83702846"
                           z3="4.00997"
                           zFract="0.48461624"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71499"
                           xFract="0.3071522"
                           y3="6.26125"
                           yFract="0.70834762"
                           z3="5.52242"
                           zFract="0.66740011"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43894"
                           xFract="0.50218608"
                           y3="7.41333"
                           yFract="0.83868471"
                           z3="6.99961"
                           zFract="0.84592271"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99281"
                           xFract="0.67797847"
                           y3="8.75589"
                           yFract="0.99057118"
                           z3="0.34512"
                           zFract="0.04170873"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22299"
                           xFract="0.81715117"
                           y3="1.69874"
                           yFract="0.19218182"
                           z3="1.23234"
                           zFract="0.14893178"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91938"
                           xFract="0.66967119"
                           y3="8.76343"
                           yFract="0.9914242"
                           z3="2.64904"
                           zFract="0.32014399"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05837"
                           xFract="0.79852738"
                           y3="1.60035"
                           yFract="0.18105077"
                           z3="4.11758"
                           zFract="0.49762121"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.92987"
                           xFract="0.67085794"
                           y3="8.64606"
                           yFract="0.9781459"
                           z3="5.4241"
                           zFract="0.65551786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35479"
                           xFract="0.83206197"
                           y3="1.45221"
                           yFract="0.16429139"
                           z3="6.81104"
                           zFract="0.82313349"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.84363"
                           xFract="0.66110144"
                           y3="3.1276"
                           yFract="0.35383159"
                           z3="8.20008"
                           zFract="0.99100291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.54469"
                           xFract="0.85354573"
                           y3="4.21319"
                           yFract="0.47664653"
                           z3="1.20621"
                           zFract="0.1457739"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.49318"
                           xFract="0.62145434"
                           y3="3.22715"
                           yFract="0.36509387"
                           z3="2.64288"
                           zFract="0.31939954"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52811"
                           xFract="0.85167"
                           y3="4.37019"
                           yFract="0.49440825"
                           z3="4.13389"
                           zFract="0.49959232"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8373"
                           xFract="0.66038532"
                           y3="2.97943"
                           yFract="0.33706882"
                           z3="5.61202"
                           zFract="0.67822852"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39241"
                           xFract="0.83631799"
                           y3="4.43472"
                           yFract="0.50170866"
                           z3="6.71858"
                           zFract="0.81195943"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91605"
                           xFract="0.66929446"
                           y3="5.71611"
                           yFract="0.64667485"
                           z3="0.1123"
                           zFract="0.01357177"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.54208"
                           xFract="0.85325045"
                           y3="7.09785"
                           yFract="0.80299383"
                           z3="1.45181"
                           zFract="0.17545535"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.00395"
                           xFract="0.67923876"
                           y3="5.8407"
                           yFract="0.66076996"
                           z3="2.7437"
                           zFract="0.33158392"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.7952"
                           xFract="0.88188642"
                           y3="7.31022"
                           yFract="0.82701967"
                           z3="3.96728"
                           zFract="0.47945703"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08408"
                           xFract="0.68830403"
                           y3="6.05963"
                           yFract="0.68553795"
                           z3="5.29175"
                           zFract="0.63952298"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.48413"
                           xFract="0.84669446"
                           y3="7.63533"
                           yFract="0.86380001"
                           z3="7.08639"
                           zFract="0.85641032"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;s2;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s14s26;s26s31;s8s10s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30s42;s9s38;s20s26s27s28;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.912">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02134"
                           xFract="0.00241424"
                           y3="0.27247"
                           yFract="0.03082507"
                           z3="0.26397"
                           zFract="0.03190152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51012"
                           xFract="0.17084287"
                           y3="1.38792"
                           yFract="0.15701814"
                           z3="1.48413"
                           zFract="0.17936132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.4643"
                           xFract="0.95758303"
                           y3="0.33483"
                           yFract="0.03787998"
                           z3="2.77803"
                           zFract="0.3357328"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44935"
                           xFract="0.16396784"
                           y3="1.30003"
                           yFract="0.14707497"
                           z3="3.97533"
                           zFract="0.4804299"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.78335"
                           xFract="0.99367779"
                           y3="0.02735"
                           yFract="0.00309416"
                           z3="5.54235"
                           zFract="0.66980871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61525"
                           xFract="0.18273643"
                           y3="1.20803"
                           yFract="0.13666683"
                           z3="6.78369"
                           zFract="0.81982816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18941"
                           xFract="0.02142833"
                           y3="2.88824"
                           yFract="0.32675231"
                           z3="7.93085"
                           zFract="0.9584657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.51368"
                           xFract="0.17124562"
                           y3="4.07457"
                           yFract="0.46096418"
                           z3="1.28628"
                           zFract="0.15545058"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81115"
                           xFract="0.99682286"
                           y3="2.83215"
                           yFract="0.32040674"
                           z3="2.7070"
                           zFract="0.32714862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41794"
                           xFract="0.16041436"
                           y3="4.25457"
                           yFract="0.48132793"
                           z3="4.15911"
                           zFract="0.50264023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09737"
                           xFract="0.01101566"
                           y3="2.76533"
                           yFract="0.31284726"
                           z3="5.38108"
                           zFract="0.65031877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68529"
                           xFract="0.1906602"
                           y3="4.58968"
                           yFract="0.51923959"
                           z3="6.94251"
                           zFract="0.83902201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05377"
                           xFract="0.00608311"
                           y3="5.75065"
                           yFract="0.65058243"
                           z3="8.23005"
                           zFract="0.99462487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24404"
                           xFract="0.14074071"
                           y3="7.4892"
                           yFract="0.84726804"
                           z3="1.57558"
                           zFract="0.19041331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22729"
                           xFract="0.02571377"
                           y3="5.58464"
                           yFract="0.63180139"
                           z3="2.66153"
                           zFract="0.32165344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29167"
                           xFract="0.14612919"
                           y3="7.46465"
                           yFract="0.84449064"
                           z3="4.01928"
                           zFract="0.48574138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7603"
                           xFract="0.9910701"
                           y3="5.84905"
                           yFract="0.66171462"
                           z3="5.73565"
                           zFract="0.69316956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31884"
                           xFract="0.14920298"
                           y3="7.56779"
                           yFract="0.85615908"
                           z3="7.07595"
                           zFract="0.85514861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18979"
                           xFract="0.36086726"
                           y3="0.08914"
                           yFract="0.01008458"
                           z3="0.01423"
                           zFract="0.00171974"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34941"
                           xFract="0.49205737"
                           y3="1.6284"
                           yFract="0.18422412"
                           z3="1.51472"
                           zFract="0.1830582"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03203"
                           xFract="0.34301956"
                           y3="0.01826"
                           yFract="0.00206579"
                           z3="2.77403"
                           zFract="0.33524939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44043"
                           xFract="0.50235464"
                           y3="1.24008"
                           yFract="0.14029271"
                           z3="4.22188"
                           zFract="0.51022616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96373"
                           xFract="0.33529265"
                           y3="8.72385"
                           yFract="0.98694644"
                           z3="5.3952"
                           zFract="0.65202521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.85232"
                           xFract="0.54895258"
                           y3="1.26143"
                           yFract="0.14270808"
                           z3="6.94312"
                           zFract="0.83909573"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10842"
                           xFract="0.35166171"
                           y3="2.77599"
                           yFract="0.31405325"
                           z3="8.13763"
                           zFract="0.98345565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23128"
                           xFract="0.47869309"
                           y3="4.70022"
                           yFract="0.5317452"
                           z3="1.11973"
                           zFract="0.13532254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85287"
                           xFract="0.32275084"
                           y3="3.04679"
                           yFract="0.34468939"
                           z3="2.95726"
                           zFract="0.35739325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11785"
                           xFract="0.46586053"
                           y3="4.58954"
                           yFract="0.51922375"
                           z3="4.43093"
                           zFract="0.53549045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85962"
                           xFract="0.32351448"
                           y3="2.66582"
                           yFract="0.3015895"
                           z3="5.69333"
                           zFract="0.68805507"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28852"
                           xFract="0.48516876"
                           y3="4.67033"
                           yFract="0.52836369"
                           z3="6.9058"
                           zFract="0.8345855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65613"
                           xFract="0.30049325"
                           y3="6.11493"
                           yFract="0.69179415"
                           z3="0.17141"
                           zFract="0.02071538"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.46621"
                           xFract="0.50527119"
                           y3="7.18628"
                           yFract="0.8129981"
                           z3="1.5522"
                           zFract="0.18758777"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86455"
                           xFract="0.32407222"
                           y3="5.86664"
                           yFract="0.66370461"
                           z3="2.62629"
                           zFract="0.31739459"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41108"
                           xFract="0.49903422"
                           y3="7.40321"
                           yFract="0.83753982"
                           z3="3.9899"
                           zFract="0.48219072"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70686"
                           xFract="0.30623244"
                           y3="6.25832"
                           yFract="0.70801614"
                           z3="5.5178"
                           zFract="0.66684177"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.42697"
                           xFract="0.50083189"
                           y3="7.42374"
                           yFract="0.83986242"
                           z3="6.99945"
                           zFract="0.84590337"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99704"
                           xFract="0.67845702"
                           y3="8.74307"
                           yFract="0.98912083"
                           z3="0.34919"
                           zFract="0.0422006"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21823"
                           xFract="0.81661266"
                           y3="1.69607"
                           yFract="0.19187976"
                           z3="1.23523"
                           zFract="0.14928105"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92562"
                           xFract="0.67037713"
                           y3="8.75838"
                           yFract="0.99085288"
                           z3="2.64878"
                           zFract="0.32011257"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05475"
                           xFract="0.79811785"
                           y3="1.61624"
                           yFract="0.18284843"
                           z3="4.12484"
                           zFract="0.4984986"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9413"
                           xFract="0.67215104"
                           y3="8.65919"
                           yFract="0.97963132"
                           z3="5.42387"
                           zFract="0.65549006"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35147"
                           xFract="0.83168637"
                           y3="1.4419"
                           yFract="0.163125"
                           z3="6.80984"
                           zFract="0.82298846"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83052"
                           xFract="0.65961828"
                           y3="3.14417"
                           yFract="0.35570618"
                           z3="8.18754"
                           zFract="0.98948741"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.53325"
                           xFract="0.8522515"
                           y3="4.22073"
                           yFract="0.47749955"
                           z3="1.2114"
                           zFract="0.14640112"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.50442"
                           xFract="0.62272594"
                           y3="3.22779"
                           yFract="0.36516628"
                           z3="2.66971"
                           zFract="0.32264202"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52808"
                           xFract="0.85166661"
                           y3="4.36867"
                           yFract="0.49423629"
                           z3="4.14024"
                           zFract="0.50035974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83737"
                           xFract="0.66039323"
                           y3="2.95912"
                           yFract="0.33477111"
                           z3="5.61033"
                           zFract="0.67802428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40752"
                           xFract="0.83802741"
                           y3="4.44803"
                           yFract="0.50321445"
                           z3="6.70343"
                           zFract="0.81012851"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91996"
                           xFract="0.6697368"
                           y3="5.71485"
                           yFract="0.6465323"
                           z3="0.11833"
                           zFract="0.01430052"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5554"
                           xFract="0.85475737"
                           y3="7.09492"
                           yFract="0.80266236"
                           z3="1.45427"
                           zFract="0.17575265"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9934"
                           xFract="0.67804522"
                           y3="5.83282"
                           yFract="0.65987848"
                           z3="2.74362"
                           zFract="0.33157425"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.80618"
                           xFract="0.88312861"
                           y3="7.30896"
                           yFract="0.82687713"
                           z3="3.96462"
                           zFract="0.47913556"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09522"
                           xFract="0.68956432"
                           y3="6.0716"
                           yFract="0.68689214"
                           z3="5.29165"
                           zFract="0.6395109"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.46741"
                           xFract="0.84480289"
                           y3="7.62904"
                           yFract="0.86308841"
                           z3="7.09081"
                           zFract="0.85694448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s14s26;s26s31;s8s10s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30s42;s9s38;s20s26s27s28s40s44;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.913">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02366"
                           xFract="0.0026767"
                           y3="0.26254"
                           yFract="0.02970167"
                           z3="0.25811"
                           zFract="0.03119333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50326"
                           xFract="0.17006678"
                           y3="1.38713"
                           yFract="0.15692877"
                           z3="1.4819"
                           zFract="0.17909181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46672"
                           xFract="0.95785681"
                           y3="0.34013"
                           yFract="0.03847958"
                           z3="2.76307"
                           zFract="0.33392484"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44858"
                           xFract="0.16388073"
                           y3="1.28884"
                           yFract="0.14580902"
                           z3="3.96888"
                           zFract="0.4796504"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.77646"
                           xFract="0.99289831"
                           y3="0.03673"
                           yFract="0.00415534"
                           z3="5.53989"
                           zFract="0.66951141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60255"
                           xFract="0.18129966"
                           y3="1.20957"
                           yFract="0.13684105"
                           z3="6.77823"
                           zFract="0.81916831"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18667"
                           xFract="0.02111835"
                           y3="2.87923"
                           yFract="0.32573299"
                           z3="7.93749"
                           zFract="0.95926816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.52756"
                           xFract="0.17281589"
                           y3="4.08613"
                           yFract="0.46227198"
                           z3="1.28388"
                           zFract="0.15516054"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80894"
                           xFract="0.99657284"
                           y3="2.82635"
                           yFract="0.31975058"
                           z3="2.69615"
                           zFract="0.32583737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41998"
                           xFract="0.16064515"
                           y3="4.27037"
                           yFract="0.48311542"
                           z3="4.15856"
                           zFract="0.50257376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09341"
                           xFract="0.01056766"
                           y3="2.75778"
                           yFract="0.31199312"
                           z3="5.37986"
                           zFract="0.65017133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67061"
                           xFract="0.18899942"
                           y3="4.58818"
                           yFract="0.51906989"
                           z3="6.94778"
                           zFract="0.8396589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06179"
                           xFract="0.00699043"
                           y3="5.75571"
                           yFract="0.65115488"
                           z3="8.24673"
                           zFract="0.99664069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.24643"
                           xFract="0.1410111"
                           y3="7.49715"
                           yFract="0.84816743"
                           z3="1.58824"
                           zFract="0.19194331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23316"
                           xFract="0.02637785"
                           y3="5.59625"
                           yFract="0.63311485"
                           z3="2.6637"
                           zFract="0.32191569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2965"
                           xFract="0.14667561"
                           y3="7.47254"
                           yFract="0.84538326"
                           z3="4.02873"
                           zFract="0.48688344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.7697"
                           xFract="0.99213354"
                           y3="5.8526"
                           yFract="0.66211623"
                           z3="5.74254"
                           zFract="0.69400223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.33122"
                           xFract="0.15060356"
                           y3="7.56407"
                           yFract="0.85573823"
                           z3="7.06627"
                           zFract="0.85397876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19185"
                           xFract="0.36110031"
                           y3="0.08188"
                           yFract="0.00926325"
                           z3="0.01152"
                           zFract="0.00139222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34518"
                           xFract="0.49157882"
                           y3="1.62547"
                           yFract="0.18389264"
                           z3="1.52553"
                           zFract="0.18436462"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02933"
                           xFract="0.34271411"
                           y3="0.0014"
                           yFract="0.00015838"
                           z3="2.77953"
                           zFract="0.33591408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.44529"
                           xFract="0.50290447"
                           y3="1.23522"
                           yFract="0.13974289"
                           z3="4.22935"
                           zFract="0.51112893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96206"
                           xFract="0.33510372"
                           y3="8.71762"
                           yFract="0.98624162"
                           z3="5.38059"
                           zFract="0.65025955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.85695"
                           xFract="0.54947638"
                           y3="1.25016"
                           yFract="0.14143308"
                           z3="6.93527"
                           zFract="0.83814703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11045"
                           xFract="0.35189137"
                           y3="2.77114"
                           yFract="0.31350456"
                           z3="8.13077"
                           zFract="0.9826266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21769"
                           xFract="0.47715563"
                           y3="4.70551"
                           yFract="0.53234367"
                           z3="1.12418"
                           zFract="0.13586034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.84276"
                           xFract="0.32160707"
                           y3="3.05096"
                           yFract="0.34516115"
                           z3="2.95128"
                           zFract="0.35667055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12706"
                           xFract="0.46690248"
                           y3="4.58607"
                           yFract="0.51883119"
                           z3="4.42704"
                           zFract="0.53502033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85097"
                           xFract="0.32253589"
                           y3="2.67855"
                           yFract="0.30302967"
                           z3="5.70081"
                           zFract="0.68895905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2851"
                           xFract="0.48478185"
                           y3="4.67681"
                           yFract="0.52909678"
                           z3="6.90104"
                           zFract="0.83401024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65383"
                           xFract="0.30023305"
                           y3="6.1038"
                           yFract="0.69053499"
                           z3="0.16449"
                           zFract="0.01987908"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47433"
                           xFract="0.50618982"
                           y3="7.1863"
                           yFract="0.81300036"
                           z3="1.5489"
                           zFract="0.18718895"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86628"
                           xFract="0.32426794"
                           y3="5.86135"
                           yFract="0.66310614"
                           z3="2.63944"
                           zFract="0.3189838"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41103"
                           xFract="0.49902856"
                           y3="7.40626"
                           yFract="0.83788487"
                           z3="3.97087"
                           zFract="0.47989089"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69928"
                           xFract="0.30537489"
                           y3="6.2548"
                           yFract="0.70761792"
                           z3="5.51329"
                           zFract="0.66629672"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41593"
                           xFract="0.49958291"
                           y3="7.43293"
                           yFract="0.8409021"
                           z3="6.99894"
                           zFract="0.84584173"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00057"
                           xFract="0.67885637"
                           y3="8.73001"
                           yFract="0.98764333"
                           z3="0.35173"
                           zFract="0.04250757"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21314"
                           xFract="0.81603682"
                           y3="1.69437"
                           yFract="0.19168744"
                           z3="1.23863"
                           zFract="0.14969195"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93234"
                           xFract="0.67113738"
                           y3="8.75371"
                           yFract="0.99032456"
                           z3="2.6499"
                           zFract="0.32024793"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.05121"
                           xFract="0.79771736"
                           y3="1.63228"
                           yFract="0.18466307"
                           z3="4.13186"
                           zFract="0.49934699"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95361"
                           xFract="0.6735437"
                           y3="8.67139"
                           yFract="0.98101153"
                           z3="5.4234"
                           zFract="0.65543326"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34784"
                           xFract="0.8312757"
                           y3="1.43183"
                           yFract="0.16198576"
                           z3="6.80941"
                           zFract="0.8229365"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81692"
                           xFract="0.65807969"
                           y3="3.16037"
                           yFract="0.35753892"
                           z3="8.17495"
                           zFract="0.98796588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52165"
                           xFract="0.85093917"
                           y3="4.22847"
                           yFract="0.47837519"
                           z3="1.21719"
                           zFract="0.14710086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.51671"
                           xFract="0.62411633"
                           y3="3.22911"
                           yFract="0.36531561"
                           z3="2.69731"
                           zFract="0.32597756"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52723"
                           xFract="0.85157044"
                           y3="4.36695"
                           yFract="0.49404171"
                           z3="4.14631"
                           zFract="0.50109331"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83649"
                           xFract="0.66029368"
                           y3="2.94039"
                           yFract="0.33265215"
                           z3="5.60805"
                           zFract="0.67774874"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.42105"
                           xFract="0.83955809"
                           y3="4.45953"
                           yFract="0.50451546"
                           z3="6.68997"
                           zFract="0.80850183"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.92572"
                           xFract="0.67038844"
                           y3="5.71534"
                           yFract="0.64658774"
                           z3="0.12285"
                           zFract="0.01484677"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56845"
                           xFract="0.85623374"
                           y3="7.0930"
                           yFract="0.80244514"
                           z3="1.45631"
                           zFract="0.17599919"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.98302"
                           xFract="0.67687091"
                           y3="5.82403"
                           yFract="0.65888405"
                           z3="2.74425"
                           zFract="0.33165039"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.81482"
                           xFract="0.88410607"
                           y3="7.3067"
                           yFract="0.82662145"
                           z3="3.96234"
                           zFract="0.47886002"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10574"
                           xFract="0.69075446"
                           y3="6.08325"
                           yFract="0.68821013"
                           z3="5.2924"
                           zFract="0.63960154"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45061"
                           xFract="0.84290227"
                           y3="7.62145"
                           yFract="0.86222974"
                           z3="7.09526"
                           zFract="0.85748228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s2s4s20;s21;s16s18;;s6s12s24;;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s14s26;s26s31;s8s10s14s15s16s26s28s31s32;s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30s42;s9s38;s20s26s28s40s44;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.914">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0246"
                           xFract="0.00278305"
                           y3="0.25176"
                           yFract="0.02848211"
                           z3="0.25069"
                           zFract="0.0302966"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49818"
                           xFract="0.16949207"
                           y3="1.38762"
                           yFract="0.1569842"
                           z3="1.4795"
                           zFract="0.17880177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.46974"
                           xFract="0.95819847"
                           y3="0.34465"
                           yFract="0.03899094"
                           z3="2.74762"
                           zFract="0.33205766"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44812"
                           xFract="0.16382868"
                           y3="1.27822"
                           yFract="0.14460756"
                           z3="3.96366"
                           zFract="0.47901954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7695"
                           xFract="0.99211091"
                           y3="0.04625"
                           yFract="0.00523235"
                           z3="5.53653"
                           zFract="0.66910534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58874"
                           xFract="0.1797373"
                           y3="1.21078"
                           yFract="0.13697794"
                           z3="6.7744"
                           zFract="0.81870544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1836"
                           xFract="0.02077103"
                           y3="2.87005"
                           yFract="0.32469444"
                           z3="7.94449"
                           zFract="0.96011413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.54149"
                           xFract="0.17439182"
                           y3="4.09815"
                           yFract="0.46363183"
                           z3="1.28097"
                           zFract="0.15480885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80675"
                           xFract="0.99632508"
                           y3="2.8209"
                           yFract="0.31913401"
                           z3="2.68603"
                           zFract="0.32461434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42212"
                           xFract="0.16088725"
                           y3="4.28738"
                           yFract="0.48503979"
                           z3="4.15973"
                           zFract="0.50271516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08927"
                           xFract="0.01009929"
                           y3="2.75018"
                           yFract="0.31113331"
                           z3="5.3795"
                           zFract="0.65012782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65624"
                           xFract="0.18737371"
                           y3="4.58521"
                           yFract="0.51873389"
                           z3="6.95197"
                           zFract="0.84016528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06973"
                           xFract="0.00788869"
                           y3="5.76113"
                           yFract="0.65176805"
                           z3="8.26348"
                           zFract="0.99866498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2492"
                           xFract="0.14132447"
                           y3="7.5056"
                           yFract="0.8491234"
                           z3="1.60008"
                           zFract="0.1933742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23843"
                           xFract="0.02697406"
                           y3="5.60786"
                           yFract="0.63442831"
                           z3="2.66569"
                           zFract="0.32215619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30191"
                           xFract="0.14728766"
                           y3="7.48032"
                           yFract="0.84626342"
                           z3="4.03801"
                           zFract="0.48800495"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.78098"
                           xFract="0.99340967"
                           y3="5.8582"
                           yFract="0.66274977"
                           z3="5.7476"
                           zFract="0.69461375"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34334"
                           xFract="0.15197472"
                           y3="7.56048"
                           yFract="0.85533208"
                           z3="7.05666"
                           zFract="0.85281736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19284"
                           xFract="0.36121232"
                           y3="0.07451"
                           yFract="0.00842946"
                           z3="0.00988"
                           zFract="0.00119403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34152"
                           xFract="0.49116476"
                           y3="1.62178"
                           yFract="0.18347518"
                           z3="1.53587"
                           zFract="0.18561424"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02629"
                           xFract="0.34237018"
                           y3="8.82348"
                           yFract="0.99821778"
                           z3="2.78378"
                           zFract="0.3364277"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45068"
                           xFract="0.50351425"
                           y3="1.23251"
                           yFract="0.1394363"
                           z3="4.23612"
                           zFract="0.51194711"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96024"
                           xFract="0.33489782"
                           y3="8.71126"
                           yFract="0.9855221"
                           z3="5.36714"
                           zFract="0.64863408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.85996"
                           xFract="0.5498169"
                           y3="1.23912"
                           yFract="0.1401841"
                           z3="6.92783"
                           zFract="0.83724789"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11213"
                           xFract="0.35208143"
                           y3="2.76647"
                           yFract="0.31297623"
                           z3="8.12398"
                           zFract="0.98180601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20387"
                           xFract="0.47559214"
                           y3="4.70821"
                           yFract="0.53264913"
                           z3="1.12995"
                           zFract="0.13655766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83479"
                           xFract="0.32070541"
                           y3="3.05381"
                           yFract="0.34548358"
                           z3="2.94464"
                           zFract="0.35586809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13684"
                           xFract="0.46800891"
                           y3="4.58254"
                           yFract="0.51843183"
                           z3="4.42282"
                           zFract="0.53451033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84395"
                           xFract="0.3217417"
                           y3="2.69265"
                           yFract="0.30462483"
                           z3="5.70652"
                           zFract="0.68964911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28151"
                           xFract="0.48437571"
                           y3="4.68332"
                           yFract="0.52983327"
                           z3="6.89562"
                           zFract="0.83335522"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65187"
                           xFract="0.30001131"
                           y3="6.09371"
                           yFract="0.68939349"
                           z3="0.15717"
                           zFract="0.01899444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48199"
                           xFract="0.50705641"
                           y3="7.18717"
                           yFract="0.81309878"
                           z3="1.54395"
                           zFract="0.18659073"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86675"
                           xFract="0.32432111"
                           y3="5.85598"
                           yFract="0.66249862"
                           z3="2.65407"
                           zFract="0.32075188"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41139"
                           xFract="0.49906929"
                           y3="7.40777"
                           yFract="0.8380557"
                           z3="3.95312"
                           zFract="0.47774576"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69233"
                           xFract="0.30458863"
                           y3="6.2506"
                           yFract="0.70714276"
                           z3="5.50888"
                           zFract="0.66576376"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40593"
                           xFract="0.49845159"
                           y3="7.44081"
                           yFract="0.84179358"
                           z3="6.99798"
                           zFract="0.84572572"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00339"
                           xFract="0.67917541"
                           y3="8.71684"
                           yFract="0.98615338"
                           z3="0.35277"
                           zFract="0.04263325"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20759"
                           xFract="0.81540894"
                           y3="1.69368"
                           yFract="0.19160937"
                           z3="1.24236"
                           zFract="0.15014273"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93958"
                           xFract="0.67195645"
                           y3="8.74947"
                           yFract="0.98984488"
                           z3="2.6524"
                           zFract="0.32055006"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04793"
                           xFract="0.79734629"
                           y3="1.64826"
                           yFract="0.18647092"
                           z3="4.13839"
                           zFract="0.50013616"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96678"
                           xFract="0.67503364"
                           y3="8.68249"
                           yFract="0.9822673"
                           z3="5.42259"
                           zFract="0.65533537"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.34392"
                           xFract="0.83083222"
                           y3="1.42208"
                           yFract="0.16088273"
                           z3="6.80986"
                           zFract="0.82299088"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.80296"
                           xFract="0.65650036"
                           y3="3.17608"
                           yFract="0.35931622"
                           z3="8.16239"
                           zFract="0.98644796"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50995"
                           xFract="0.84961552"
                           y3="4.23634"
                           yFract="0.47926554"
                           z3="1.22359"
                           zFract="0.14787432"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.52991"
                           xFract="0.62560968"
                           y3="3.23101"
                           yFract="0.36553056"
                           z3="2.72551"
                           zFract="0.32938561"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52566"
                           xFract="0.85139283"
                           y3="4.36508"
                           yFract="0.49383015"
                           z3="4.15205"
                           zFract="0.50178701"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83463"
                           xFract="0.66008325"
                           y3="2.92348"
                           yFract="0.33073908"
                           z3="5.60533"
                           zFract="0.67742002"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43282"
                           xFract="0.84088965"
                           y3="4.46903"
                           yFract="0.50559022"
                           z3="6.67834"
                           zFract="0.80709632"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93315"
                           xFract="0.67122902"
                           y3="5.7175"
                           yFract="0.6468321"
                           z3="0.12586"
                           zFract="0.01521054"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58109"
                           xFract="0.85766373"
                           y3="7.09207"
                           yFract="0.80233993"
                           z3="1.45801"
                           zFract="0.17620464"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97289"
                           xFract="0.67572488"
                           y3="5.81438"
                           yFract="0.65779233"
                           z3="2.74559"
                           zFract="0.33181233"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82117"
                           xFract="0.88482446"
                           y3="7.30352"
                           yFract="0.82626169"
                           z3="3.9604"
                           zFract="0.47862556"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.1156"
                           xFract="0.69186995"
                           y3="6.09463"
                           yFract="0.68949757"
                           z3="5.29394"
                           zFract="0.63978765"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.43386"
                           xFract="0.84100731"
                           y3="7.61255"
                           yFract="0.86122286"
                           z3="7.09965"
                           zFract="0.85801282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s12;;s8s10s14;s14s15;;s13;s2;s19;s14s16;;s16s18s21;;s6s12s24;;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30;s9s38;s20s26s28s40s44;s9s17;s22s24s28s30s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s44s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.915">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02417"
                           xFract="0.0027344"
                           y3="0.24017"
                           yFract="0.02717091"
                           z3="0.24175"
                           zFract="0.02921617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49498"
                           xFract="0.16913005"
                           y3="1.38933"
                           yFract="0.15717766"
                           z3="1.47688"
                           zFract="0.17848513"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47321"
                           xFract="0.95859104"
                           y3="0.34835"
                           yFract="0.03940953"
                           z3="2.7319"
                           zFract="0.33015786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44795"
                           xFract="0.16380945"
                           y3="1.26826"
                           yFract="0.14348077"
                           z3="3.95966"
                           zFract="0.47853613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.76243"
                           xFract="0.99131107"
                           y3="0.05575"
                           yFract="0.00630711"
                           z3="5.53232"
                           zFract="0.66859655"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57406"
                           xFract="0.17807653"
                           y3="1.21162"
                           yFract="0.13707297"
                           z3="6.77209"
                           zFract="0.81842627"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18017"
                           xFract="0.02038299"
                           y3="2.86076"
                           yFract="0.32364345"
                           z3="7.95189"
                           zFract="0.96100844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.55534"
                           xFract="0.1759587"
                           y3="4.11055"
                           yFract="0.46503467"
                           z3="1.27754"
                           zFract="0.15439433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80465"
                           xFract="0.9960875"
                           y3="2.81594"
                           yFract="0.31857287"
                           z3="2.67666"
                           zFract="0.32348195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42429"
                           xFract="0.16113275"
                           y3="4.30543"
                           yFract="0.48708183"
                           z3="4.16262"
                           zFract="0.50306442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08505"
                           xFract="0.00962188"
                           y3="2.74263"
                           yFract="0.31027917"
                           z3="5.37994"
                           zFract="0.650181"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64219"
                           xFract="0.18578421"
                           y3="4.58075"
                           yFract="0.51822932"
                           z3="6.95507"
                           zFract="0.84053992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07757"
                           xFract="0.00877565"
                           y3="5.76689"
                           yFract="0.65241969"
                           z3="0.00568"
                           zFract="0.00068644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25243"
                           xFract="0.14168989"
                           y3="7.51449"
                           yFract="0.85012914"
                           z3="1.61103"
                           zFract="0.19469754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24309"
                           xFract="0.02750125"
                           y3="5.61933"
                           yFract="0.63572594"
                           z3="2.66751"
                           zFract="0.32237614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30776"
                           xFract="0.14794948"
                           y3="7.48796"
                           yFract="0.84712775"
                           z3="4.0471"
                           zFract="0.4891035"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79416"
                           xFract="0.99490075"
                           y3="5.86597"
                           yFract="0.66362881"
                           z3="5.75075"
                           zFract="0.69499444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35515"
                           xFract="0.1533108"
                           y3="7.55709"
                           yFract="0.85494857"
                           z3="7.04713"
                           zFract="0.85166563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19271"
                           xFract="0.36119761"
                           y3="0.0672"
                           yFract="0.00760247"
                           z3="0.00934"
                           zFract="0.00112877"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33849"
                           xFract="0.49082197"
                           y3="1.61744"
                           yFract="0.18298419"
                           z3="1.54577"
                           zFract="0.18681069"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02293"
                           xFract="0.34199006"
                           y3="8.80624"
                           yFract="0.99626738"
                           z3="2.78669"
                           zFract="0.33677938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45649"
                           xFract="0.50417154"
                           y3="1.23189"
                           yFract="0.13936616"
                           z3="4.24212"
                           zFract="0.51267222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95827"
                           xFract="0.33467495"
                           y3="8.70485"
                           yFract="0.98479693"
                           z3="5.35497"
                           zFract="0.6471633"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.86129"
                           xFract="0.54996737"
                           y3="1.22835"
                           yFract="0.13896567"
                           z3="6.92095"
                           zFract="0.83641642"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11348"
                           xFract="0.35223416"
                           y3="2.76195"
                           yFract="0.31246488"
                           z3="8.11732"
                           zFract="0.98100113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19006"
                           xFract="0.47402979"
                           y3="4.70832"
                           yFract="0.53266157"
                           z3="1.13694"
                           zFract="0.13740242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82891"
                           xFract="0.32004019"
                           y3="3.05533"
                           yFract="0.34565554"
                           z3="2.93747"
                           zFract="0.35500157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14716"
                           xFract="0.46917643"
                           y3="4.57896"
                           yFract="0.51802682"
                           z3="4.41832"
                           zFract="0.53396649"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.8385"
                           xFract="0.32112513"
                           y3="2.70803"
                           yFract="0.3063648"
                           z3="5.71045"
                           zFract="0.69012407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27775"
                           xFract="0.48395033"
                           y3="4.6899"
                           yFract="0.53057768"
                           z3="6.8896"
                           zFract="0.83262769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65023"
                           xFract="0.29982577"
                           y3="6.0848"
                           yFract="0.68838548"
                           z3="0.14954"
                           zFract="0.01807233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.48906"
                           xFract="0.50785625"
                           y3="7.18879"
                           yFract="0.81328206"
                           z3="1.53735"
                           zFract="0.1857931"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86605"
                           xFract="0.32424192"
                           y3="5.85068"
                           yFract="0.66189902"
                           z3="2.67006"
                           zFract="0.32268432"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41227"
                           xFract="0.49916885"
                           y3="7.40769"
                           yFract="0.83804665"
                           z3="3.93687"
                           zFract="0.4757819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68611"
                           xFract="0.30388495"
                           y3="6.24564"
                           yFract="0.70658163"
                           z3="5.50455"
                           zFract="0.66524047"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39701"
                           xFract="0.49744245"
                           y3="7.4473"
                           yFract="0.84252781"
                           z3="6.99649"
                           zFract="0.84554565"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00548"
                           xFract="0.67941185"
                           y3="8.70367"
                           yFract="0.98466343"
                           z3="0.3524"
                           zFract="0.04258854"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.2015"
                           xFract="0.81471996"
                           y3="1.69401"
                           yFract="0.19164671"
                           z3="1.24627"
                           zFract="0.15061526"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94737"
                           xFract="0.67283775"
                           y3="8.7457"
                           yFract="0.98941837"
                           z3="2.65626"
                           zFract="0.32101655"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04511"
                           xFract="0.79702725"
                           y3="1.66399"
                           yFract="0.18825049"
                           z3="4.14418"
                           zFract="0.5008359"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98074"
                           xFract="0.67661297"
                           y3="8.69232"
                           yFract="0.98337938"
                           z3="5.42134"
                           zFract="0.6551843"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33974"
                           xFract="0.83035933"
                           y3="1.41273"
                           yFract="0.15982494"
                           z3="6.8113"
                           zFract="0.82316491"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78874"
                           xFract="0.65489163"
                           y3="3.1912"
                           yFract="0.36102678"
                           z3="8.14993"
                           zFract="0.98494214"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49819"
                           xFract="0.84828509"
                           y3="4.24427"
                           yFract="0.48016267"
                           z3="1.23057"
                           zFract="0.14871787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.54386"
                           xFract="0.62718787"
                           y3="3.23337"
                           yFract="0.36579755"
                           z3="2.75414"
                           zFract="0.33284562"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52345"
                           xFract="0.85114281"
                           y3="4.3631"
                           yFract="0.49360615"
                           z3="4.15738"
                           zFract="0.50243116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83176"
                           xFract="0.65975856"
                           y3="2.90858"
                           yFract="0.32905342"
                           z3="5.60231"
                           zFract="0.67705504"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44272"
                           xFract="0.84200966"
                           y3="4.47641"
                           yFract="0.50642513"
                           z3="6.66866"
                           zFract="0.80592646"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94204"
                           xFract="0.67223476"
                           y3="5.72126"
                           yFract="0.64725748"
                           z3="0.12741"
                           zFract="0.01539786"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59315"
                           xFract="0.8590281"
                           y3="7.09212"
                           yFract="0.80234559"
                           z3="1.45943"
                           zFract="0.17637625"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96308"
                           xFract="0.67461506"
                           y3="5.80394"
                           yFract="0.65661123"
                           z3="2.74761"
                           zFract="0.33205646"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82527"
                           xFract="0.8852883"
                           y3="7.29953"
                           yFract="0.82581029"
                           z3="3.95879"
                           zFract="0.47843099"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.12475"
                           xFract="0.6929051"
                           y3="6.10575"
                           yFract="0.6907556"
                           z3="5.29624"
                           zFract="0.64006561"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.41733"
                           xFract="0.83913724"
                           y3="7.60235"
                           yFract="0.86006892"
                           z3="7.10387"
                           zFract="0.85852282"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;;;s2;s19;s14s16;;s16s18s21;;s6s12s24;;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30;s9s38;s20s26s28s40s44;s9s17s45;s22s24s28s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s44s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.916">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02239"
                           xFract="0.00253303"
                           y3="0.22782"
                           yFract="0.02577373"
                           z3="0.23135"
                           zFract="0.0279593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49365"
                           xFract="0.16897958"
                           y3="1.39217"
                           yFract="0.15749895"
                           z3="1.47396"
                           zFract="0.17813224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.47701"
                           xFract="0.95902094"
                           y3="0.35118"
                           yFract="0.03972969"
                           z3="2.71607"
                           zFract="0.32824476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44808"
                           xFract="0.16382416"
                           y3="1.25906"
                           yFract="0.14243995"
                           z3="3.95685"
                           zFract="0.47819654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.75521"
                           xFract="0.99049425"
                           y3="0.06509"
                           yFract="0.00736376"
                           z3="5.52729"
                           zFract="0.66798866"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55874"
                           xFract="0.17634334"
                           y3="1.21211"
                           yFract="0.13712841"
                           z3="6.77122"
                           zFract="0.81832113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17635"
                           xFract="0.01995082"
                           y3="2.8514"
                           yFract="0.32258453"
                           z3="7.95976"
                           zFract="0.96195955"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5690"
                           xFract="0.17750408"
                           y3="4.12325"
                           yFract="0.46647144"
                           z3="1.2736"
                           zFract="0.15391817"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8027"
                           xFract="0.99586689"
                           y3="2.81162"
                           yFract="0.31808414"
                           z3="2.66809"
                           zFract="0.32244624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42646"
                           xFract="0.16137825"
                           y3="4.3243"
                           yFract="0.48921663"
                           z3="4.16724"
                           zFract="0.50362276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.08086"
                           xFract="0.00914785"
                           y3="2.7352"
                           yFract="0.3094386"
                           z3="5.3811"
                           zFract="0.65032119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62845"
                           xFract="0.18422978"
                           y3="4.57479"
                           yFract="0.51755506"
                           z3="6.95706"
                           zFract="0.84078042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08529"
                           xFract="0.00964903"
                           y3="5.77295"
                           yFract="0.65310527"
                           z3="0.02229"
                           zFract="0.00269381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.25617"
                           xFract="0.142113"
                           y3="7.52377"
                           yFract="0.85117901"
                           z3="1.62102"
                           zFract="0.19590486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24716"
                           xFract="0.0279617"
                           y3="5.63057"
                           yFract="0.63699754"
                           z3="2.66917"
                           zFract="0.32257676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3139"
                           xFract="0.14864411"
                           y3="7.49542"
                           yFract="0.84797172"
                           z3="4.05596"
                           zFract="0.49017426"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.80918"
                           xFract="0.99659999"
                           y3="5.87593"
                           yFract="0.6647556"
                           z3="5.75202"
                           zFract="0.69514792"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36658"
                           xFract="0.1546039"
                           y3="7.55398"
                           yFract="0.85459672"
                           z3="7.03771"
                           zFract="0.8505272"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19138"
                           xFract="0.36104714"
                           y3="0.06007"
                           yFract="0.00679584"
                           z3="0.00998"
                           zFract="0.00120611"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33611"
                           xFract="0.49055272"
                           y3="1.61256"
                           yFract="0.18243211"
                           z3="1.55528"
                           zFract="0.18796"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01925"
                           xFract="0.34157373"
                           y3="8.78912"
                           yFract="0.99433056"
                           z3="2.78818"
                           zFract="0.33695945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46259"
                           xFract="0.50486165"
                           y3="1.23331"
                           yFract="0.1395268"
                           z3="4.24728"
                           zFract="0.51329583"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95617"
                           xFract="0.33443737"
                           y3="8.69848"
                           yFract="0.98407628"
                           z3="5.34417"
                           zFract="0.64585809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.86089"
                           xFract="0.54992212"
                           y3="1.21785"
                           yFract="0.13777778"
                           z3="6.91473"
                           zFract="0.83566472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11455"
                           xFract="0.35235521"
                           y3="2.75754"
                           yFract="0.31196596"
                           z3="8.11086"
                           zFract="0.98022042"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17651"
                           xFract="0.47249685"
                           y3="4.70589"
                           yFract="0.53238666"
                           z3="1.14505"
                           zFract="0.13838254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82504"
                           xFract="0.31960237"
                           y3="3.05556"
                           yFract="0.34568156"
                           z3="2.92991"
                           zFract="0.35408793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15801"
                           xFract="0.47040391"
                           y3="4.57534"
                           yFract="0.51761728"
                           z3="4.41358"
                           zFract="0.53339365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83453"
                           xFract="0.320676"
                           y3="2.72453"
                           yFract="0.30823148"
                           z3="5.71261"
                           zFract="0.69038511"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27383"
                           xFract="0.48350686"
                           y3="4.69659"
                           yFract="0.53133453"
                           z3="6.88302"
                           zFract="0.83183247"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64892"
                           xFract="0.29967757"
                           y3="6.07718"
                           yFract="0.68752341"
                           z3="0.14167"
                           zFract="0.01712122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49544"
                           xFract="0.50857803"
                           y3="7.19107"
                           yFract="0.81354"
                           z3="1.52912"
                           zFract="0.18479849"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86422"
                           xFract="0.32403488"
                           y3="5.84557"
                           yFract="0.66132092"
                           z3="2.68728"
                           zFract="0.3247654"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41381"
                           xFract="0.49934307"
                           y3="7.40597"
                           yFract="0.83785206"
                           z3="3.92231"
                           zFract="0.47402228"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68071"
                           xFract="0.30327403"
                           y3="6.23983"
                           yFract="0.70592433"
                           z3="5.50029"
                           zFract="0.66472563"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38924"
                           xFract="0.49656342"
                           y3="7.45234"
                           yFract="0.84309799"
                           z3="6.99438"
                           zFract="0.84529065"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00683"
                           xFract="0.67956458"
                           y3="8.69062"
                           yFract="0.98318706"
                           z3="0.35073"
                           zFract="0.04238671"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19476"
                           xFract="0.81395745"
                           y3="1.69537"
                           yFract="0.19180057"
                           z3="1.25019"
                           zFract="0.151089"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95573"
                           xFract="0.67378354"
                           y3="8.74243"
                           yFract="0.98904843"
                           z3="2.66143"
                           zFract="0.32164136"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04293"
                           xFract="0.79678063"
                           y3="1.67927"
                           yFract="0.18997914"
                           z3="4.14901"
                           zFract="0.50141962"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99548"
                           xFract="0.67828053"
                           y3="8.70075"
                           yFract="0.98433309"
                           z3="5.41955"
                           zFract="0.65496798"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33532"
                           xFract="0.82985929"
                           y3="1.40386"
                           yFract="0.15882146"
                           z3="6.81383"
                           zFract="0.82347067"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.77436"
                           xFract="0.65326479"
                           y3="3.20567"
                           yFract="0.3626638"
                           z3="8.13763"
                           zFract="0.98345565"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48643"
                           xFract="0.84695466"
                           y3="4.2522"
                           yFract="0.48105981"
                           z3="1.23814"
                           zFract="0.14963273"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.55843"
                           xFract="0.6288362"
                           y3="3.23609"
                           yFract="0.36610527"
                           z3="2.78304"
                           zFract="0.33633827"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52069"
                           xFract="0.85083056"
                           y3="4.36104"
                           yFract="0.4933731"
                           z3="4.16228"
                           zFract="0.50302333"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82785"
                           xFract="0.65931622"
                           y3="2.89588"
                           yFract="0.32761664"
                           z3="5.59915"
                           zFract="0.67667315"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45072"
                           xFract="0.84291472"
                           y3="4.48162"
                           yFract="0.50701455"
                           z3="6.66099"
                           zFract="0.80499952"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.95215"
                           xFract="0.67337852"
                           y3="5.72651"
                           yFract="0.64785142"
                           z3="0.12754"
                           zFract="0.01541357"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6045"
                           xFract="0.86031215"
                           y3="7.09316"
                           yFract="0.80246325"
                           z3="1.46064"
                           zFract="0.17652248"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95365"
                           xFract="0.67354822"
                           y3="5.79276"
                           yFract="0.65534642"
                           z3="2.75027"
                           zFract="0.33237792"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82721"
                           xFract="0.88550778"
                           y3="7.29483"
                           yFract="0.82527857"
                           z3="3.95745"
                           zFract="0.47826905"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13315"
                           xFract="0.69385541"
                           y3="6.11663"
                           yFract="0.69198647"
                           z3="5.29926"
                           zFract="0.64043059"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40113"
                           xFract="0.8373045"
                           y3="7.59084"
                           yFract="0.85876677"
                           z3="7.10784"
                           zFract="0.85900261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;;;s2;s19;s14s16;;s16s18s21;;s6s12s24;s8;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s30;s9s38;s20s26s28s40s44;s9s17s45;s22s24s28s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s44s45s46s49s50;s17s50s51;s28s34s41s46s48s51s52;s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.917">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0193"
                           xFract="0.00218345"
                           y3="0.21479"
                           yFract="0.02429962"
                           z3="0.21959"
                           zFract="0.02653807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49419"
                           xFract="0.16904068"
                           y3="1.39607"
                           yFract="0.15794017"
                           z3="1.47066"
                           zFract="0.17773343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48103"
                           xFract="0.95947573"
                           y3="0.3531"
                           yFract="0.0399469"
                           z3="2.7003"
                           zFract="0.32633891"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44851"
                           xFract="0.16387281"
                           y3="1.2507"
                           yFract="0.14149417"
                           z3="3.9552"
                           zFract="0.47799713"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74779"
                           xFract="0.98965482"
                           y3="0.07412"
                           yFract="0.00838534"
                           z3="5.52146"
                           zFract="0.66728409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54302"
                           xFract="0.17456491"
                           y3="1.2123"
                           yFract="0.1371499"
                           z3="6.77165"
                           zFract="0.81837309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17208"
                           xFract="0.01946775"
                           y3="2.84206"
                           yFract="0.32152788"
                           z3="7.96813"
                           zFract="0.96297109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.58235"
                           xFract="0.17901439"
                           y3="4.13616"
                           yFract="0.46793198"
                           z3="1.26918"
                           zFract="0.153384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80096"
                           xFract="0.99567004"
                           y3="2.80807"
                           yFract="0.31768252"
                           z3="2.66036"
                           zFract="0.32151205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42863"
                           xFract="0.16162374"
                           y3="4.34378"
                           yFract="0.49142044"
                           z3="4.17354"
                           zFract="0.50438414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07677"
                           xFract="0.00868514"
                           y3="2.72797"
                           yFract="0.30862065"
                           z3="5.38291"
                           zFract="0.65053993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61503"
                           xFract="0.18271154"
                           y3="4.5673"
                           yFract="0.5167077"
                           z3="6.95797"
                           zFract="0.84089039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09288"
                           xFract="0.0105077"
                           y3="5.77926"
                           yFract="0.65381913"
                           z3="0.03867"
                           zFract="0.00467338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26048"
                           xFract="0.1426006"
                           y3="7.53337"
                           yFract="0.85226507"
                           z3="1.62999"
                           zFract="0.19698891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25064"
                           xFract="0.0283554"
                           y3="5.64145"
                           yFract="0.63822842"
                           z3="2.67068"
                           zFract="0.32275925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32014"
                           xFract="0.14935005"
                           y3="7.50265"
                           yFract="0.84878966"
                           z3="4.06457"
                           zFract="0.4912148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.82592"
                           xFract="0.99849382"
                           y3="5.88804"
                           yFract="0.66612563"
                           z3="5.75142"
                           zFract="0.69507541"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37759"
                           xFract="0.15584949"
                           y3="7.55119"
                           yFract="0.85428109"
                           z3="7.02841"
                           zFract="0.84940327"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18882"
                           xFract="0.36075752"
                           y3="0.05323"
                           yFract="0.00602202"
                           z3="0.0118"
                           zFract="0.00142606"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33444"
                           xFract="0.49036379"
                           y3="1.60723"
                           yFract="0.18182911"
                           z3="1.56443"
                           zFract="0.1890658"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01529"
                           xFract="0.34112573"
                           y3="8.77234"
                           yFract="0.99243221"
                           z3="2.78822"
                           zFract="0.33696429"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46888"
                           xFract="0.50557325"
                           y3="1.23666"
                           yFract="0.1399058"
                           z3="4.25155"
                           zFract="0.51381187"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95401"
                           xFract="0.334193"
                           y3="8.69227"
                           yFract="0.98337373"
                           z3="5.33481"
                           zFract="0.64472691"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.85871"
                           xFract="0.54967549"
                           y3="1.20764"
                           yFract="0.13662271"
                           z3="6.90926"
                           zFract="0.83500365"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11536"
                           xFract="0.35244685"
                           y3="2.75321"
                           yFract="0.3114761"
                           z3="8.10464"
                           zFract="0.97946871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16347"
                           xFract="0.47102161"
                           y3="4.70099"
                           yFract="0.53183231"
                           z3="1.15417"
                           zFract="0.13948472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82308"
                           xFract="0.31938063"
                           y3="3.05456"
                           yFract="0.34556843"
                           z3="2.9221"
                           zFract="0.35314407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16938"
                           xFract="0.47169022"
                           y3="4.5717"
                           yFract="0.51720548"
                           z3="4.40865"
                           zFract="0.53279785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83191"
                           xFract="0.32037959"
                           y3="2.74202"
                           yFract="0.31021016"
                           z3="5.71303"
                           zFract="0.69043587"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26973"
                           xFract="0.48304301"
                           y3="4.70343"
                           yFract="0.53210836"
                           z3="6.87593"
                           zFract="0.83097563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64796"
                           xFract="0.29956896"
                           y3="6.07093"
                           yFract="0.68681634"
                           z3="0.13362"
                           zFract="0.01614836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50103"
                           xFract="0.50921044"
                           y3="7.19386"
                           yFract="0.81385564"
                           z3="1.51932"
                           zFract="0.18361413"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.86136"
                           xFract="0.32371133"
                           y3="5.84076"
                           yFract="0.66077675"
                           z3="2.70561"
                           zFract="0.32698064"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41612"
                           xFract="0.49960441"
                           y3="7.40259"
                           yFract="0.83746967"
                           z3="3.90961"
                           zFract="0.47248745"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6762"
                           xFract="0.30276381"
                           y3="6.2331"
                           yFract="0.70516295"
                           z3="5.49611"
                           zFract="0.66422047"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38267"
                           xFract="0.49582014"
                           y3="7.45589"
                           yFract="0.84349961"
                           z3="6.99159"
                           zFract="0.84495347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00744"
                           xFract="0.67963359"
                           y3="8.67781"
                           yFract="0.98173784"
                           z3="0.34786"
                           zFract="0.04203987"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.1873"
                           xFract="0.81311349"
                           y3="1.69774"
                           yFract="0.19206869"
                           z3="1.2540"
                           zFract="0.15154945"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96469"
                           xFract="0.6747972"
                           y3="8.73967"
                           yFract="0.98873618"
                           z3="2.66784"
                           zFract="0.32241602"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04158"
                           xFract="0.7966279"
                           y3="1.69394"
                           yFract="0.19163879"
                           z3="4.15269"
                           zFract="0.50186436"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01094"
                           xFract="0.68002955"
                           y3="8.70768"
                           yFract="0.98511709"
                           z3="5.41715"
                           zFract="0.65467793"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33067"
                           xFract="0.82933322"
                           y3="1.39555"
                           yFract="0.15788134"
                           z3="6.81753"
                           zFract="0.82391782"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.75988"
                           xFract="0.65162664"
                           y3="3.21942"
                           yFract="0.36421936"
                           z3="8.12554"
                           zFract="0.98199454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47471"
                           xFract="0.84562875"
                           y3="4.26006"
                           yFract="0.48194903"
                           z3="1.24628"
                           zFract="0.15061647"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.57349"
                           xFract="0.63053997"
                           y3="3.23904"
                           yFract="0.36643901"
                           z3="2.81205"
                           zFract="0.33984421"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51745"
                           xFract="0.85046401"
                           y3="4.35894"
                           yFract="0.49313552"
                           z3="4.16672"
                           zFract="0.50355992"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82284"
                           xFract="0.65874943"
                           y3="2.88552"
                           yFract="0.32644459"
                           z3="5.59601"
                           zFract="0.67629367"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45687"
                           xFract="0.84361048"
                           y3="4.48468"
                           yFract="0.50736073"
                           z3="6.65532"
                           zFract="0.80431428"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.96323"
                           xFract="0.67463203"
                           y3="5.73315"
                           yFract="0.64860262"
                           z3="0.12629"
                           zFract="0.0152625"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.61499"
                           xFract="0.86149891"
                           y3="7.09517"
                           yFract="0.80269064"
                           z3="1.46171"
                           zFract="0.1766518"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94464"
                           xFract="0.6725289"
                           y3="5.78092"
                           yFract="0.65400693"
                           z3="2.75351"
                           zFract="0.33276949"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82708"
                           xFract="0.88549307"
                           y3="7.28954"
                           yFract="0.8246801"
                           z3="3.95638"
                           zFract="0.47813974"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.14076"
                           xFract="0.69471635"
                           y3="6.12727"
                           yFract="0.6931902"
                           z3="5.30299"
                           zFract="0.64088137"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3854"
                           xFract="0.83552494"
                           y3="7.57801"
                           yFract="0.85731529"
                           z3="7.11144"
                           zFract="0.85943768"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;;;s2;s19;s14s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20;s27;s4s6s10s12s22s25s28;s12s25s28;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s25s30;s9s38;s20s26s28s40s44;s9s17s45;s22s24s28s40s42s43s46;s17s43s46s47;s26s32s44;s37s39s49;s26s32s34s44s45s46s49s50;s17s39s50;s28s34s41s46s48s51s52;s17s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.918">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01497"
                           xFract="0.00169359"
                           y3="0.20116"
                           yFract="0.02275763"
                           z3="0.20659"
                           zFract="0.02496699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.49656"
                           xFract="0.1693088"
                           y3="1.40091"
                           yFract="0.15848772"
                           z3="1.4669"
                           zFract="0.17727902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48519"
                           xFract="0.95994636"
                           y3="0.35409"
                           yFract="0.0400589"
                           z3="2.68472"
                           zFract="0.32445602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44923"
                           xFract="0.16395426"
                           y3="1.24328"
                           yFract="0.14065473"
                           z3="3.95465"
                           zFract="0.47793066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.74013"
                           xFract="0.98878822"
                           y3="0.08272"
                           yFract="0.00935828"
                           z3="5.51484"
                           zFract="0.66648404"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52716"
                           xFract="0.17277064"
                           y3="1.21226"
                           yFract="0.13714538"
                           z3="6.77326"
                           zFract="0.81856767"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16735"
                           xFract="0.01893264"
                           y3="2.83278"
                           yFract="0.32047801"
                           z3="7.97708"
                           zFract="0.96405273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59529"
                           xFract="0.18047832"
                           y3="4.14919"
                           yFract="0.46940609"
                           z3="1.2643"
                           zFract="0.15279424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7995"
                           xFract="0.99550487"
                           y3="2.8054"
                           yFract="0.31738046"
                           z3="2.65348"
                           zFract="0.32068058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43077"
                           xFract="0.16186585"
                           y3="4.36366"
                           yFract="0.4936695"
                           z3="4.18147"
                           zFract="0.5053425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.07287"
                           xFract="0.00824393"
                           y3="2.72103"
                           yFract="0.30783552"
                           z3="5.38532"
                           zFract="0.65083118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6019"
                           xFract="0.18122612"
                           y3="4.55831"
                           yFract="0.51569064"
                           z3="6.95783"
                           zFract="0.84087347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10037"
                           xFract="0.01135506"
                           y3="5.78578"
                           yFract="0.65455676"
                           z3="0.05471"
                           zFract="0.00661186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.26536"
                           xFract="0.14315268"
                           y3="7.54323"
                           yFract="0.85338056"
                           z3="1.63785"
                           zFract="0.19793881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25354"
                           xFract="0.02868348"
                           y3="5.65188"
                           yFract="0.63940838"
                           z3="2.67206"
                           zFract="0.32292602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32629"
                           xFract="0.15004582"
                           y3="7.50958"
                           yFract="0.84957366"
                           z3="4.07287"
                           zFract="0.49221788"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00495"
                           xFract="0.00056"
                           y3="5.9022"
                           yFract="0.66772758"
                           z3="5.74906"
                           zFract="0.69479019"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38813"
                           xFract="0.1570419"
                           y3="7.54882"
                           yFract="0.85401296"
                           z3="7.01923"
                           zFract="0.84829384"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1850"
                           xFract="0.36032536"
                           y3="0.04677"
                           yFract="0.00529118"
                           z3="0.01485"
                           zFract="0.00179466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33352"
                           xFract="0.4902597"
                           y3="1.60152"
                           yFract="0.18118313"
                           z3="1.57325"
                           zFract="0.19013172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0111"
                           xFract="0.34065171"
                           y3="8.75607"
                           yFract="0.99059155"
                           z3="2.78678"
                           zFract="0.33679026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47523"
                           xFract="0.50629164"
                           y3="1.24182"
                           yFract="0.14048956"
                           z3="4.25488"
                           zFract="0.51421431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95187"
                           xFract="0.3339509"
                           y3="8.6863"
                           yFract="0.98269833"
                           z3="5.32698"
                           zFract="0.64378063"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.85475"
                           xFract="0.54922749"
                           y3="1.19772"
                           yFract="0.13550044"
                           z3="6.90462"
                           zFract="0.8344429"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11593"
                           xFract="0.35251133"
                           y3="2.74892"
                           yFract="0.31099077"
                           z3="8.09871"
                           zFract="0.97875206"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15115"
                           xFract="0.46962782"
                           y3="4.69371"
                           yFract="0.53100871"
                           z3="1.16419"
                           zFract="0.14069566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.8229"
                           xFract="0.31936027"
                           y3="3.05241"
                           yFract="0.34532519"
                           z3="2.91418"
                           zFract="0.35218691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18122"
                           xFract="0.4730297"
                           y3="4.56806"
                           yFract="0.51679368"
                           z3="4.40358"
                           zFract="0.53218512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83055"
                           xFract="0.32022573"
                           y3="2.76032"
                           yFract="0.31228047"
                           z3="5.71176"
                           zFract="0.69028238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26547"
                           xFract="0.48256107"
                           y3="4.71048"
                           yFract="0.53290594"
                           z3="6.86837"
                           zFract="0.83006198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64738"
                           xFract="0.29950334"
                           y3="6.06613"
                           yFract="0.68627331"
                           z3="0.12544"
                           zFract="0.01515978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50578"
                           xFract="0.50974782"
                           y3="7.19705"
                           yFract="0.81421653"
                           z3="1.50805"
                           zFract="0.18225212"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85753"
                           xFract="0.32327803"
                           y3="5.83636"
                           yFract="0.66027897"
                           z3="2.72489"
                           zFract="0.32931068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.41926"
                           xFract="0.49995964"
                           y3="7.39757"
                           yFract="0.83690175"
                           z3="3.89889"
                           zFract="0.47119191"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67267"
                           xFract="0.30236445"
                           y3="6.22541"
                           yFract="0.70429297"
                           z3="5.49199"
                           zFract="0.66372256"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37732"
                           xFract="0.49521488"
                           y3="7.45792"
                           yFract="0.84372927"
                           z3="6.98805"
                           zFract="0.84452565"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00732"
                           xFract="0.67962001"
                           y3="8.6654"
                           yFract="0.98033387"
                           z3="0.34393"
                           zFract="0.04156492"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.17903"
                           xFract="0.81217789"
                           y3="1.70108"
                           yFract="0.19244655"
                           z3="1.25758"
                           zFract="0.15198211"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.97424"
                           xFract="0.67587761"
                           y3="8.73743"
                           yFract="0.98848277"
                           z3="2.67541"
                           zFract="0.32333088"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04124"
                           xFract="0.79658943"
                           y3="1.7078"
                           yFract="0.1932068"
                           z3="4.15504"
                           zFract="0.50214836"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02705"
                           xFract="0.68185211"
                           y3="8.71303"
                           yFract="0.98572235"
                           z3="5.41406"
                           zFract="0.65430449"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32578"
                           xFract="0.82878001"
                           y3="1.38788"
                           yFract="0.15701361"
                           z3="6.82247"
                           zFract="0.82451484"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74541"
                           xFract="0.64998962"
                           y3="3.23238"
                           yFract="0.36568555"
                           z3="8.11373"
                           zFract="0.98056727"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.46306"
                           xFract="0.84431077"
                           y3="4.26778"
                           yFract="0.48282241"
                           z3="1.25496"
                           zFract="0.15166547"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.5889"
                           xFract="0.63228333"
                           y3="3.24213"
                           yFract="0.36678859"
                           z3="2.84102"
                           zFract="0.34334532"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51384"
                           xFract="0.85005561"
                           y3="4.35686"
                           yFract="0.4929002"
                           z3="4.17069"
                           zFract="0.50403971"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8167"
                           xFract="0.6580548"
                           y3="2.87763"
                           yFract="0.32555198"
                           z3="5.59305"
                           zFract="0.67593594"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46129"
                           xFract="0.84411052"
                           y3="4.48573"
                           yFract="0.50747952"
                           z3="6.65161"
                           zFract="0.80386592"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.97503"
                           xFract="0.67596698"
                           y3="5.74107"
                           yFract="0.64949862"
                           z3="0.12374"
                           zFract="0.01495433"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6245"
                           xFract="0.86257479"
                           y3="7.09818"
                           yFract="0.80303117"
                           z3="1.46271"
                           zFract="0.17677265"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93607"
                           xFract="0.67155936"
                           y3="5.7685"
                           yFract="0.65260183"
                           z3="2.75726"
                           zFract="0.33322269"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.82498"
                           xFract="0.88525549"
                           y3="7.28377"
                           yFract="0.82402733"
                           z3="3.95552"
                           zFract="0.4780358"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.14755"
                           xFract="0.69548451"
                           y3="6.13763"
                           yFract="0.69436224"
                           z3="5.3074"
                           zFract="0.64141433"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.37027"
                           xFract="0.83381325"
                           y3="7.56385"
                           yFract="0.85571334"
                           z3="7.11458"
                           zFract="0.85981716"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a38" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20;s27;s6s10s12s22s25s28;s12s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s25s30;s9s38;s20s26s28s40s44;s9s45;s22s24s28s40s42s43s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s39s50;s28s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.919">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00947"
                           xFract="0.00107136"
                           y3="0.18702"
                           yFract="0.02115794"
                           z3="0.19247"
                           zFract="0.02326054"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50067"
                           xFract="0.16977377"
                           y3="1.40658"
                           yFract="0.15912918"
                           z3="1.46258"
                           zFract="0.17675694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.48942"
                           xFract="0.96042491"
                           y3="0.35416"
                           yFract="0.04006682"
                           z3="2.66946"
                           zFract="0.32261181"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45025"
                           xFract="0.16406966"
                           y3="1.23686"
                           yFract="0.13992842"
                           z3="3.95515"
                           zFract="0.47799109"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73217"
                           xFract="0.98788769"
                           y3="0.09075"
                           yFract="0.01026673"
                           z3="5.50747"
                           zFract="0.66559336"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51141"
                           xFract="0.17098881"
                           y3="1.21205"
                           yFract="0.13712162"
                           z3="6.77593"
                           zFract="0.81889034"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1621"
                           xFract="0.01833869"
                           y3="2.82363"
                           yFract="0.31944286"
                           z3="7.98663"
                           zFract="0.96520687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60771"
                           xFract="0.18188342"
                           y3="4.16226"
                           yFract="0.47088472"
                           z3="1.2590"
                           zFract="0.15215372"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79837"
                           xFract="0.99537703"
                           y3="2.80368"
                           yFract="0.31718587"
                           z3="2.64748"
                           zFract="0.31995546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4329"
                           xFract="0.16210682"
                           y3="4.38369"
                           yFract="0.49593554"
                           z3="4.19096"
                           zFract="0.50648939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06922"
                           xFract="0.007831"
                           y3="2.71447"
                           yFract="0.30709337"
                           z3="5.38828"
                           zFract="0.65118891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58903"
                           xFract="0.17977011"
                           y3="4.54784"
                           yFract="0.51450615"
                           z3="6.95668"
                           zFract="0.84073449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10775"
                           xFract="0.01218997"
                           y3="5.79246"
                           yFract="0.65531248"
                           z3="0.07026"
                           zFract="0.00849112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27081"
                           xFract="0.14376925"
                           y3="7.55326"
                           yFract="0.85451527"
                           z3="1.64455"
                           zFract="0.19874853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25589"
                           xFract="0.02894934"
                           y3="5.66177"
                           yFract="0.64052726"
                           z3="2.67333"
                           zFract="0.32307951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33216"
                           xFract="0.1507099"
                           y3="7.51615"
                           yFract="0.85031694"
                           z3="4.08082"
                           zFract="0.49317866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02451"
                           xFract="0.00277286"
                           y3="5.91821"
                           yFract="0.66953882"
                           z3="5.74505"
                           zFract="0.69430557"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.3982"
                           xFract="0.15818114"
                           y3="7.54691"
                           yFract="0.85379688"
                           z3="7.01022"
                           zFract="0.84720495"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17991"
                           xFract="0.35974952"
                           y3="0.04073"
                           yFract="0.00460787"
                           z3="0.0191"
                           zFract="0.00230829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33339"
                           xFract="0.490245"
                           y3="1.5955"
                           yFract="0.18050208"
                           z3="1.58176"
                           zFract="0.19116018"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00679"
                           xFract="0.34016411"
                           y3="8.74049"
                           yFract="0.98882895"
                           z3="2.78388"
                           zFract="0.33643979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48152"
                           xFract="0.50700324"
                           y3="1.24865"
                           yFract="0.14126225"
                           z3="4.25724"
                           zFract="0.51449952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94986"
                           xFract="0.33372351"
                           y3="8.6807"
                           yFract="0.98206479"
                           z3="5.32071"
                           zFract="0.64302288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.8490"
                           xFract="0.54857698"
                           y3="1.1881"
                           yFract="0.13441211"
                           z3="6.90082"
                           zFract="0.83398365"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11631"
                           xFract="0.35255432"
                           y3="2.74464"
                           yFract="0.31050656"
                           z3="8.0931"
                           zFract="0.97807407"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13971"
                           xFract="0.46833359"
                           y3="4.68419"
                           yFract="0.5299317"
                           z3="1.1750"
                           zFract="0.14200208"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82437"
                           xFract="0.31952657"
                           y3="3.0492"
                           yFract="0.34496204"
                           z3="2.90629"
                           zFract="0.35123338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19351"
                           xFract="0.4744201"
                           y3="4.56445"
                           yFract="0.51638527"
                           z3="4.39841"
                           zFract="0.53156031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83032"
                           xFract="0.32019971"
                           y3="2.77926"
                           yFract="0.31442319"
                           z3="5.70885"
                           zFract="0.6899307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26105"
                           xFract="0.48206103"
                           y3="4.71775"
                           yFract="0.53372841"
                           z3="6.86043"
                           zFract="0.82910241"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64725"
                           xFract="0.29948864"
                           y3="6.0628"
                           yFract="0.68589658"
                           z3="0.11715"
                           zFract="0.01415791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50962"
                           xFract="0.51018225"
                           y3="7.20048"
                           yFract="0.81460457"
                           z3="1.49544"
                           zFract="0.18072816"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.85285"
                           xFract="0.32274857"
                           y3="5.83245"
                           yFract="0.65983662"
                           z3="2.74497"
                           zFract="0.3317374"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42331"
                           xFract="0.50041782"
                           y3="7.39091"
                           yFract="0.83614829"
                           z3="3.89026"
                           zFract="0.47014895"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67019"
                           xFract="0.30208389"
                           y3="6.2167"
                           yFract="0.70330759"
                           z3="5.48795"
                           zFract="0.66323431"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3732"
                           xFract="0.49474878"
                           y3="7.45842"
                           yFract="0.84378583"
                           z3="6.98372"
                           zFract="0.84400235"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00647"
                           xFract="0.67952385"
                           y3="8.6535"
                           yFract="0.9789876"
                           z3="0.33908"
                           zFract="0.04097878"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16989"
                           xFract="0.81114386"
                           y3="1.70536"
                           yFract="0.19293076"
                           z3="1.26084"
                           zFract="0.15237609"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98437"
                           xFract="0.67702364"
                           y3="8.73571"
                           yFract="0.98828818"
                           z3="2.68405"
                           zFract="0.32437505"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04207"
                           xFract="0.79668333"
                           y3="1.72072"
                           yFract="0.19466846"
                           z3="4.15596"
                           zFract="0.50225954"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04375"
                           xFract="0.68374141"
                           y3="8.71676"
                           yFract="0.98614433"
                           z3="5.41022"
                           zFract="0.65384042"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32064"
                           xFract="0.82819851"
                           y3="1.38091"
                           yFract="0.15622508"
                           z3="6.8287"
                           zFract="0.82526775"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73102"
                           xFract="0.64836165"
                           y3="3.24453"
                           yFract="0.36706011"
                           z3="8.10223"
                           zFract="0.97917746"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45152"
                           xFract="0.84300522"
                           y3="4.27532"
                           yFract="0.48367542"
                           z3="1.26419"
                           zFract="0.15278094"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.60454"
                           xFract="0.63405272"
                           y3="3.24526"
                           yFract="0.36714269"
                           z3="2.86978"
                           zFract="0.34682105"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50996"
                           xFract="0.84961666"
                           y3="4.35485"
                           yFract="0.49267281"
                           z3="4.17421"
                           zFract="0.50446511"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.8094"
                           xFract="0.65722893"
                           y3="2.87227"
                           yFract="0.3249456"
                           z3="5.59042"
                           zFract="0.6756181"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46415"
                           xFract="0.84443408"
                           y3="4.48491"
                           yFract="0.50738675"
                           z3="6.64979"
                           zFract="0.80364597"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.98731"
                           xFract="0.67735624"
                           y3="5.75015"
                           yFract="0.65052586"
                           z3="0.11995"
                           zFract="0.0144963"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63288"
                           xFract="0.86352284"
                           y3="7.10218"
                           yFract="0.8034837"
                           z3="1.4637"
                           zFract="0.17689229"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92796"
                           xFract="0.67064186"
                           y3="5.75561"
                           yFract="0.65114356"
                           z3="2.76146"
                           zFract="0.33373027"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.8210"
                           xFract="0.88480523"
                           y3="7.27764"
                           yFract="0.82333383"
                           z3="3.95483"
                           zFract="0.47795241"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15349"
                           xFract="0.69615652"
                           y3="6.14767"
                           yFract="0.69549809"
                           z3="5.31248"
                           zFract="0.64202826"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.35586"
                           xFract="0.83218302"
                           y3="7.54838"
                           yFract="0.85396319"
                           z3="7.11717"
                           zFract="0.86013017"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20;s27;s6s10s12s22s25s28;s12s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s25s30;s9s38;s20s22s26s28s40s44;s9s40s45;s22s24s28s40s42s43s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s39s50;s28s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.920">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0029"
                           xFract="0.00032808"
                           y3="0.17245"
                           yFract="0.01950961"
                           z3="0.17741"
                           zFract="0.0214405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.50644"
                           xFract="0.17042654"
                           y3="1.41298"
                           yFract="0.15985323"
                           z3="1.45762"
                           zFract="0.17615751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49367"
                           xFract="0.96090572"
                           y3="0.35331"
                           yFract="0.03997066"
                           z3="2.65462"
                           zFract="0.32081835"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45156"
                           xFract="0.16421786"
                           y3="1.23151"
                           yFract="0.13932317"
                           z3="3.95663"
                           zFract="0.47816995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72389"
                           xFract="0.98695096"
                           y3="0.09812"
                           yFract="0.01110051"
                           z3="5.49937"
                           zFract="0.66461445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49601"
                           xFract="0.16924658"
                           y3="1.21176"
                           yFract="0.13708881"
                           z3="6.77953"
                           zFract="0.81932541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15632"
                           xFract="0.01768479"
                           y3="2.81467"
                           yFract="0.31842919"
                           z3="7.99685"
                           zFract="0.96644199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61952"
                           xFract="0.18321951"
                           y3="4.17526"
                           yFract="0.47235544"
                           z3="1.25336"
                           zFract="0.15147211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79763"
                           xFract="0.99529331"
                           y3="2.8030"
                           yFract="0.31710894"
                           z3="2.64237"
                           zFract="0.3193379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.4350"
                           xFract="0.16234439"
                           y3="4.40363"
                           yFract="0.49819139"
                           z3="4.20192"
                           zFract="0.50781394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06589"
                           xFract="0.00745427"
                           y3="2.70836"
                           yFract="0.30640213"
                           z3="5.39176"
                           zFract="0.65160948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.57639"
                           xFract="0.17834012"
                           y3="4.53595"
                           yFract="0.51316101"
                           z3="6.95458"
                           zFract="0.8404807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11504"
                           xFract="0.0130147"
                           y3="5.79923"
                           yFract="0.65607838"
                           z3="0.08522"
                           zFract="0.01029908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.27683"
                           xFract="0.14445031"
                           y3="7.56339"
                           yFract="0.8556613"
                           z3="1.65001"
                           zFract="0.19940838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2577"
                           xFract="0.02915411"
                           y3="5.67103"
                           yFract="0.64157486"
                           z3="2.67448"
                           zFract="0.32321849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33753"
                           xFract="0.15131742"
                           y3="7.52231"
                           yFract="0.85101383"
                           z3="4.08838"
                           zFract="0.49409231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04505"
                           xFract="0.0050966"
                           y3="5.93585"
                           yFract="0.67153447"
                           z3="5.73956"
                           zFract="0.69364209"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40776"
                           xFract="0.15926268"
                           y3="7.54554"
                           yFract="0.85364189"
                           z3="7.00138"
                           zFract="0.84613662"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17356"
                           xFract="0.35903113"
                           y3="0.03515"
                           yFract="0.00397659"
                           z3="0.02455"
                           zFract="0.00296694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33409"
                           xFract="0.49032419"
                           y3="1.58924"
                           yFract="0.17979387"
                           z3="1.58995"
                           zFract="0.19214996"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00246"
                           xFract="0.33967425"
                           y3="8.72575"
                           yFract="0.98716139"
                           z3="2.77957"
                           zFract="0.33591891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48764"
                           xFract="0.5076956"
                           y3="1.2570"
                           yFract="0.1422069"
                           z3="4.2586"
                           zFract="0.51466388"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94812"
                           xFract="0.33352666"
                           y3="8.67556"
                           yFract="0.98148329"
                           z3="5.31606"
                           zFract="0.64246092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.84149"
                           xFract="0.54772736"
                           y3="1.17876"
                           yFract="0.13335545"
                           z3="6.89787"
                           zFract="0.83362714"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11649"
                           xFract="0.35257469"
                           y3="2.74035"
                           yFract="0.31002123"
                           z3="8.08784"
                           zFract="0.97743839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12934"
                           xFract="0.46716042"
                           y3="4.6726"
                           yFract="0.5286205"
                           z3="1.18651"
                           zFract="0.1433931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.82733"
                           xFract="0.31986144"
                           y3="3.04503"
                           yFract="0.34449028"
                           z3="2.8986"
                           zFract="0.35030402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20619"
                           xFract="0.47585461"
                           y3="4.56089"
                           yFract="0.51598252"
                           z3="4.39319"
                           zFract="0.53092946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83113"
                           xFract="0.32029135"
                           y3="2.79866"
                           yFract="0.31661795"
                           z3="5.70435"
                           zFract="0.68938686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25648"
                           xFract="0.48154402"
                           y3="4.72529"
                           yFract="0.53458142"
                           z3="6.85214"
                           zFract="0.82810054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64761"
                           xFract="0.29952937"
                           y3="6.06094"
                           yFract="0.68568615"
                           z3="0.1088"
                           zFract="0.01314879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5125"
                           xFract="0.51050807"
                           y3="7.20403"
                           yFract="0.81500619"
                           z3="1.48163"
                           zFract="0.17905918"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8474"
                           xFract="0.322132"
                           y3="5.82913"
                           yFract="0.65946103"
                           z3="2.76566"
                           zFract="0.33423785"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.42828"
                           xFract="0.50098009"
                           y3="7.38267"
                           yFract="0.83521609"
                           z3="3.88376"
                           zFract="0.4693634"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66883"
                           xFract="0.30193003"
                           y3="6.2070"
                           yFract="0.70221021"
                           z3="5.48401"
                           zFract="0.66275815"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37031"
                           xFract="0.49442183"
                           y3="7.4574"
                           yFract="0.84367044"
                           z3="6.97859"
                           zFract="0.84338238"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00493"
                           xFract="0.67934963"
                           y3="8.64227"
                           yFract="0.97771713"
                           z3="0.33345"
                           zFract="0.04029838"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15984"
                           xFract="0.81000689"
                           y3="1.71053"
                           yFract="0.19351565"
                           z3="1.2637"
                           zFract="0.15272173"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99505"
                           xFract="0.67823189"
                           y3="8.73447"
                           yFract="0.9881479"
                           z3="2.69363"
                           zFract="0.32553282"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04419"
                           xFract="0.79692317"
                           y3="1.73253"
                           yFract="0.19600455"
                           z3="4.15536"
                           zFract="0.50218703"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.06093"
                           xFract="0.68568502"
                           y3="8.7189"
                           yFract="0.98638643"
                           z3="5.40559"
                           zFract="0.65328087"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.31522"
                           xFract="0.82758533"
                           y3="1.37472"
                           yFract="0.1555248"
                           z3="6.83626"
                           zFract="0.8261814"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.71677"
                           xFract="0.64674952"
                           y3="3.25582"
                           yFract="0.36833737"
                           z3="8.0911"
                           zFract="0.97783237"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44011"
                           xFract="0.84171439"
                           y3="4.28262"
                           yFract="0.48450129"
                           z3="1.27391"
                           zFract="0.15395563"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62029"
                           xFract="0.63583454"
                           y3="3.24831"
                           yFract="0.36748775"
                           z3="2.89814"
                           zFract="0.35024843"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5059"
                           xFract="0.84915734"
                           y3="4.35298"
                           yFract="0.49246125"
                           z3="4.17729"
                           zFract="0.50483734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80094"
                           xFract="0.65627184"
                           y3="2.8695"
                           yFract="0.32463222"
                           z3="5.58825"
                           zFract="0.67535585"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46569"
                           xFract="0.8446083"
                           y3="4.48243"
                           yFract="0.50710619"
                           z3="6.64974"
                           zFract="0.80363993"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.99984"
                           xFract="0.67877379"
                           y3="5.76028"
                           yFract="0.65167189"
                           z3="0.11498"
                           zFract="0.01389566"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64002"
                           xFract="0.8643306"
                           y3="7.10719"
                           yFract="0.80405049"
                           z3="1.46473"
                           zFract="0.17701677"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9203"
                           xFract="0.66977527"
                           y3="5.74238"
                           yFract="0.64964683"
                           z3="2.7660"
                           zFract="0.33427894"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.81526"
                           xFract="0.88415585"
                           y3="7.27126"
                           yFract="0.82261205"
                           z3="3.95427"
                           zFract="0.47788474"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15854"
                           xFract="0.69672783"
                           y3="6.15735"
                           yFract="0.69659321"
                           z3="5.31821"
                           zFract="0.64272075"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34228"
                           xFract="0.83064668"
                           y3="7.53159"
                           yFract="0.8520637"
                           z3="7.11911"
                           zFract="0.86036462"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20;s27;s6s10s12s22s25s28;s12s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s31s32;s21s23s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s32;s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s25s30;s9s38;s20s22s26s28s40s44;s9s40s45;s22s24s28s40s42s43s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s39s50;s28s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.921">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.83456"
                           xFract="0.99947128"
                           y3="0.15756"
                           yFract="0.01782507"
                           z3="0.16156"
                           zFract="0.01952498"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.51374"
                           xFract="0.17125241"
                           y3="1.41999"
                           yFract="0.16064628"
                           z3="1.45197"
                           zFract="0.17547469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.49792"
                           xFract="0.96138653"
                           y3="0.3516"
                           yFract="0.0397772"
                           z3="2.64028"
                           zFract="0.31908532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45318"
                           xFract="0.16440113"
                           y3="1.2273"
                           yFract="0.13884688"
                           z3="3.95902"
                           zFract="0.47845879"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71526"
                           xFract="0.98597463"
                           y3="0.10476"
                           yFract="0.01185171"
                           z3="5.49057"
                           zFract="0.66355095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48117"
                           xFract="0.1675677"
                           y3="1.21148"
                           yFract="0.13705713"
                           z3="6.78393"
                           zFract="0.81985717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14999"
                           xFract="0.01696867"
                           y3="2.80598"
                           yFract="0.31744608"
                           z3="8.00778"
                           zFract="0.96776291"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63062"
                           xFract="0.18447527"
                           y3="4.18808"
                           yFract="0.47380579"
                           z3="1.24743"
                           zFract="0.15075545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79735"
                           xFract="0.99526164"
                           y3="2.80338"
                           yFract="0.31715193"
                           z3="2.63813"
                           zFract="0.31882549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43706"
                           xFract="0.16257745"
                           y3="4.42322"
                           yFract="0.50040764"
                           z3="4.21426"
                           zFract="0.50930526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06291"
                           xFract="0.00711713"
                           y3="2.7028"
                           yFract="0.30577312"
                           z3="5.39572"
                           zFract="0.65208805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.56394"
                           xFract="0.17693163"
                           y3="4.52269"
                           yFract="0.51166088"
                           z3="6.95162"
                           zFract="0.84012298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12224"
                           xFract="0.01382925"
                           y3="5.80603"
                           yFract="0.65684768"
                           z3="0.09943"
                           zFract="0.0120164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.28334"
                           xFract="0.1451868"
                           y3="7.57352"
                           yFract="0.85680732"
                           z3="1.65414"
                           zFract="0.19990751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25901"
                           xFract="0.02930231"
                           y3="5.67959"
                           yFract="0.64254327"
                           z3="2.67555"
                           zFract="0.3233478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34222"
                           xFract="0.15184801"
                           y3="7.52798"
                           yFract="0.85165529"
                           z3="4.09548"
                           zFract="0.49495037"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06627"
                           xFract="0.00749726"
                           y3="5.95485"
                           yFract="0.67368398"
                           z3="5.73274"
                           zFract="0.69281788"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41681"
                           xFract="0.16028652"
                           y3="7.54479"
                           yFract="0.85355704"
                           z3="6.99274"
                           zFract="0.84509245"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16596"
                           xFract="0.35817133"
                           y3="0.03004"
                           yFract="0.00339848"
                           z3="0.03115"
                           zFract="0.00376457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33566"
                           xFract="0.49050181"
                           y3="1.58277"
                           yFract="0.17906191"
                           z3="1.59783"
                           zFract="0.19310228"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99827"
                           xFract="0.33920023"
                           y3="8.71199"
                           yFract="0.98560469"
                           z3="2.77396"
                           zFract="0.33524093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49347"
                           xFract="0.50835516"
                           y3="1.26669"
                           yFract="0.14330315"
                           z3="4.25896"
                           zFract="0.51470739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94677"
                           xFract="0.33337393"
                           y3="8.67101"
                           yFract="0.98096854"
                           z3="5.31303"
                           zFract="0.64209473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.83225"
                           xFract="0.54668202"
                           y3="1.16971"
                           yFract="0.13233161"
                           z3="6.89574"
                           zFract="0.83336972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1165"
                           xFract="0.35257582"
                           y3="2.73603"
                           yFract="0.3095325"
                           z3="8.08295"
                           zFract="0.97684742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12013"
                           xFract="0.46611847"
                           y3="4.6591"
                           yFract="0.52709321"
                           z3="1.19862"
                           zFract="0.14485662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83165"
                           xFract="0.32035018"
                           y3="3.04002"
                           yFract="0.34392349"
                           z3="2.89122"
                           zFract="0.34941213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21919"
                           xFract="0.47732532"
                           y3="4.55744"
                           yFract="0.51559222"
                           z3="4.38797"
                           zFract="0.53029861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83287"
                           xFract="0.3204882"
                           y3="2.81834"
                           yFract="0.31884439"
                           z3="5.69833"
                           zFract="0.68865933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25177"
                           xFract="0.48101116"
                           y3="4.73311"
                           yFract="0.53546611"
                           z3="6.8436"
                           zFract="0.82706846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.64853"
                           xFract="0.29963345"
                           y3="6.06054"
                           yFract="0.6856409"
                           z3="0.10039"
                           zFract="0.01213242"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5144"
                           xFract="0.51072302"
                           y3="7.20755"
                           yFract="0.81540441"
                           z3="1.4668"
                           zFract="0.17726694"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.8413"
                           xFract="0.3214419"
                           y3="5.82647"
                           yFract="0.6591601"
                           z3="2.78678"
                           zFract="0.33679026"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.43418"
                           xFract="0.50164757"
                           y3="7.37294"
                           yFract="0.83411531"
                           z3="3.87941"
                           zFract="0.46883769"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66867"
                           xFract="0.30191192"
                           y3="6.1963"
                           yFract="0.7009997"
                           z3="5.48019"
                           zFract="0.66229649"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36864"
                           xFract="0.4942329"
                           y3="7.45489"
                           yFract="0.84338648"
                           z3="6.97264"
                           zFract="0.84266331"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.00271"
                           xFract="0.67909848"
                           y3="8.63184"
                           yFract="0.97653716"
                           z3="0.32716"
                           zFract="0.03953821"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14884"
                           xFract="0.80876243"
                           y3="1.71652"
                           yFract="0.19419331"
                           z3="1.2661"
                           zFract="0.15301177"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.00622"
                           xFract="0.67949557"
                           y3="8.73371"
                           yFract="0.98806192"
                           z3="2.70403"
                           zFract="0.32678969"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.04771"
                           xFract="0.7973214"
                           y3="1.74311"
                           yFract="0.19720149"
                           z3="4.15325"
                           zFract="0.50193203"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.07847"
                           xFract="0.68766935"
                           y3="8.71947"
                           yFract="0.98645092"
                           z3="5.40015"
                           zFract="0.65262343"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30951"
                           xFract="0.82693935"
                           y3="1.36936"
                           yFract="0.15491841"
                           z3="6.84514"
                           zFract="0.82725457"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.70274"
                           xFract="0.64516228"
                           y3="3.26622"
                           yFract="0.36951394"
                           z3="8.08039"
                           zFract="0.97653803"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42887"
                           xFract="0.84044278"
                           y3="4.28962"
                           yFract="0.48529321"
                           z3="1.2841"
                           zFract="0.15518712"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.63602"
                           xFract="0.63761411"
                           y3="3.25119"
                           yFract="0.36781357"
                           z3="2.92589"
                           zFract="0.3536021"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50178"
                           xFract="0.84869124"
                           y3="4.3513"
                           yFract="0.49227119"
                           z3="4.1800"
                           zFract="0.50516485"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.79133"
                           xFract="0.65518464"
                           y3="2.86931"
                           yFract="0.32461073"
                           z3="5.58667"
                           zFract="0.6751649"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46613"
                           xFract="0.84465808"
                           y3="4.47852"
                           yFract="0.50666384"
                           z3="6.65134"
                           zFract="0.80383329"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01241"
                           xFract="0.68019586"
                           y3="5.7713"
                           yFract="0.6529186"
                           z3="0.10891"
                           zFract="0.01316208"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64582"
                           xFract="0.86498677"
                           y3="7.11321"
                           yFract="0.80473154"
                           z3="1.46585"
                           zFract="0.17715213"/>
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                           id="a51"
                           x3="5.91309"
                           xFract="0.66895959"
                           y3="5.72892"
                           yFract="0.64812407"
                           z3="2.77081"
                           zFract="0.33486024"/>
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                           id="a52"
                           x3="7.80787"
                           xFract="0.8833198"
                           y3="7.26471"
                           yFract="0.82187104"
                           z3="3.9538"
                           zFract="0.47782794"/>
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                           id="a53"
                           x3="6.16269"
                           xFract="0.69719733"
                           y3="6.16657"
                           yFract="0.69763628"
                           z3="5.32459"
                           zFract="0.64349179"/>
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                           id="a54"
                           x3="7.32968"
                           xFract="0.82922122"
                           y3="7.51353"
                           yFract="0.85002054"
                           z3="7.12032"
                           zFract="0.86051085"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s34;s23s35;s32;s1s3s9;s32s34s37;s3s9s22;s34s36;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s40s42s43s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s49s50;s39s41s50;s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.922">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.82607"
                           xFract="0.99851079"
                           y3="0.14242"
                           yFract="0.01611226"
                           z3="0.14511"
                           zFract="0.01753695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.52243"
                           xFract="0.17223552"
                           y3="1.4275"
                           yFract="0.1614959"
                           z3="1.44559"
                           zFract="0.17470365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.50216"
                           xFract="0.96186621"
                           y3="0.34908"
                           yFract="0.03949211"
                           z3="2.62651"
                           zFract="0.31742118"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4551"
                           xFract="0.16461835"
                           y3="1.22428"
                           yFract="0.13850522"
                           z3="3.96223"
                           zFract="0.47884672"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70627"
                           xFract="0.98495758"
                           y3="0.1106"
                           yFract="0.0125124"
                           z3="5.48112"
                           zFract="0.66240889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46711"
                           xFract="0.16597706"
                           y3="1.21128"
                           yFract="0.13703451"
                           z3="6.78901"
                           zFract="0.8204711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14307"
                           xFract="0.01618579"
                           y3="2.79761"
                           yFract="0.31649916"
                           z3="8.01945"
                           zFract="0.96917326"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64093"
                           xFract="0.18564166"
                           y3="4.20062"
                           yFract="0.47522446"
                           z3="1.24128"
                           zFract="0.15001221"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79759"
                           xFract="0.99528879"
                           y3="2.80486"
                           yFract="0.31731937"
                           z3="2.63476"
                           zFract="0.31841821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43904"
                           xFract="0.16280145"
                           y3="4.4422"
                           yFract="0.50255489"
                           z3="4.22785"
                           zFract="0.51094765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06033"
                           xFract="0.00682525"
                           y3="2.69786"
                           yFract="0.30521425"
                           z3="5.40014"
                           zFract="0.65262222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55164"
                           xFract="0.17554011"
                           y3="4.50818"
                           yFract="0.51001934"
                           z3="6.94787"
                           zFract="0.83966978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12936"
                           xFract="0.01463475"
                           y3="5.81282"
                           yFract="0.65761584"
                           z3="0.11279"
                           zFract="0.01363099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29029"
                           xFract="0.14597306"
                           y3="7.58352"
                           yFract="0.85793864"
                           z3="1.65688"
                           zFract="0.20023864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25984"
                           xFract="0.02939621"
                           y3="5.68739"
                           yFract="0.6434257"
                           z3="2.67655"
                           zFract="0.32346865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34605"
                           xFract="0.1522813"
                           y3="7.53313"
                           yFract="0.85223792"
                           z3="4.10206"
                           zFract="0.49574558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0878"
                           xFract="0.00993299"
                           y3="5.97494"
                           yFract="0.6759568"
                           z3="5.72477"
                           zFract="0.69185468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42533"
                           xFract="0.16125041"
                           y3="7.5447"
                           yFract="0.85354686"
                           z3="6.98434"
                           zFract="0.84407728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15718"
                           xFract="0.35717803"
                           y3="0.02538"
                           yFract="0.00287129"
                           z3="0.03884"
                           zFract="0.00469392"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33815"
                           xFract="0.49078351"
                           y3="1.57614"
                           yFract="0.17831184"
                           z3="1.60536"
                           zFract="0.19401231"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99439"
                           xFract="0.33876127"
                           y3="8.69932"
                           yFract="0.98417131"
                           z3="2.76718"
                           zFract="0.33442155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49891"
                           xFract="0.5089706"
                           y3="1.27752"
                           yFract="0.14452837"
                           z3="4.25833"
                           zFract="0.51463125"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94598"
                           xFract="0.33328455"
                           y3="8.66714"
                           yFract="0.98053072"
                           z3="5.31164"
                           zFract="0.64192675"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.82136"
                           xFract="0.54545001"
                           y3="1.16094"
                           yFract="0.13133944"
                           z3="6.89435"
                           zFract="0.83320174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11635"
                           xFract="0.35255885"
                           y3="2.73166"
                           yFract="0.30903811"
                           z3="8.07843"
                           zFract="0.97630116"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11219"
                           xFract="0.4652202"
                           y3="4.6439"
                           yFract="0.52537361"
                           z3="1.21126"
                           zFract="0.1463842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.83717"
                           xFract="0.32097466"
                           y3="3.0343"
                           yFract="0.34327637"
                           z3="2.8843"
                           zFract="0.34857583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23245"
                           xFract="0.47882545"
                           y3="4.55412"
                           yFract="0.51521662"
                           z3="4.38279"
                           zFract="0.52967259"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.83546"
                           xFract="0.32078121"
                           y3="2.8381"
                           yFract="0.32107988"
                           z3="5.69086"
                           zFract="0.68775656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24694"
                           xFract="0.48046474"
                           y3="4.74123"
                           yFract="0.53638474"
                           z3="6.83487"
                           zFract="0.82601341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65009"
                           xFract="0.29980993"
                           y3="6.06154"
                           yFract="0.68575403"
                           z3="0.09194"
                           zFract="0.01111121"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5153"
                           xFract="0.51082484"
                           y3="7.21089"
                           yFract="0.81578227"
                           z3="1.45117"
                           zFract="0.17537801"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.83466"
                           xFract="0.3206907"
                           y3="5.82453"
                           yFract="0.65894062"
                           z3="2.80813"
                           zFract="0.33937047"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.44097"
                           xFract="0.50241574"
                           y3="7.36183"
                           yFract="0.83285841"
                           z3="3.87718"
                           zFract="0.46856819"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66976"
                           xFract="0.30203524"
                           y3="6.18468"
                           yFract="0.6996851"
                           z3="5.47653"
                           zFract="0.66185417"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.36815"
                           xFract="0.49417746"
                           y3="7.45095"
                           yFract="0.84294074"
                           z3="6.9659"
                           zFract="0.84184876"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99988"
                           xFract="0.67877831"
                           y3="8.62236"
                           yFract="0.97546467"
                           z3="0.32035"
                           zFract="0.03871521"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.13689"
                           xFract="0.80741051"
                           y3="1.72326"
                           yFract="0.19495582"
                           z3="1.26801"
                           zFract="0.1532426"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01782"
                           xFract="0.6808079"
                           y3="8.73338"
                           yFract="0.98802458"
                           z3="2.71512"
                           zFract="0.32812995"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.0527"
                           xFract="0.79788593"
                           y3="1.75237"
                           yFract="0.19824909"
                           z3="4.14967"
                           zFract="0.50149938"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.09624"
                           xFract="0.68967971"
                           y3="8.71853"
                           yFract="0.98634457"
                           z3="5.39389"
                           zFract="0.65186689"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.30346"
                           xFract="0.8262549"
                           y3="1.36489"
                           yFract="0.15441271"
                           z3="6.85533"
                           zFract="0.82848606"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.68898"
                           xFract="0.64360558"
                           y3="3.27568"
                           yFract="0.37058417"
                           z3="8.07015"
                           zFract="0.9753005"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41783"
                           xFract="0.83919381"
                           y3="4.29628"
                           yFract="0.48604667"
                           z3="1.29471"
                           zFract="0.15646937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.65161"
                           xFract="0.63937784"
                           y3="3.2538"
                           yFract="0.36810884"
                           z3="2.95282"
                           zFract="0.35685667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49774"
                           xFract="0.84823418"
                           y3="4.34991"
                           yFract="0.49211394"
                           z3="4.18239"
                           zFract="0.50545368"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78065"
                           xFract="0.65397639"
                           y3="2.87165"
                           yFract="0.32487545"
                           z3="5.58576"
                           zFract="0.67505493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46571"
                           xFract="0.84461056"
                           y3="4.47341"
                           yFract="0.50608574"
                           z3="6.65445"
                           zFract="0.80420914"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0248"
                           xFract="0.68159756"
                           y3="5.78308"
                           yFract="0.6542513"
                           z3="0.10183"
                           zFract="0.01230644"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65017"
                           xFract="0.86547889"
                           y3="7.1202"
                           yFract="0.80552233"
                           z3="1.4671"
                           zFract="0.17730319"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90633"
                           xFract="0.66819482"
                           y3="5.71539"
                           yFract="0.6465934"
                           z3="2.77577"
                           zFract="0.33545967"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.79895"
                           xFract="0.88231067"
                           y3="7.25809"
                           yFract="0.8211221"
                           z3="3.95337"
                           zFract="0.47777597"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16588"
                           xFract="0.69755822"
                           y3="6.17525"
                           yFract="0.69861827"
                           z3="5.33159"
                           zFract="0.64433776"/>
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                           id="a54"
                           x3="7.31817"
                           xFract="0.82791907"
                           y3="7.49426"
                           yFract="0.84784048"
                           z3="7.12071"
                           zFract="0.86055798"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a37" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.923">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.81676"
                           xFract="0.99745753"
                           y3="0.12715"
                           yFract="0.01438473"
                           z3="0.12823"
                           zFract="0.01549696"/>
                     <atom elementType="Cu"
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                           xFract="0.17336005"
                           y3="1.43539"
                           yFract="0.16238851"
                           z3="1.43846"
                           zFract="0.17384197"/>
                     <atom elementType="Cu"
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                           x3="8.50639"
                           xFract="0.96234476"
                           y3="0.34584"
                           yFract="0.03912556"
                           z3="2.61338"
                           zFract="0.31583438"/>
                     <atom elementType="Cu"
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                           x3="1.45732"
                           xFract="0.1648695"
                           y3="1.22248"
                           yFract="0.13830158"
                           z3="3.96617"
                           zFract="0.47932289"/>
                     <atom elementType="Cu"
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                           x3="8.69691"
                           xFract="0.98389866"
                           y3="0.11558"
                           yFract="0.01307579"
                           z3="5.47107"
                           zFract="0.66119432"/>
                     <atom elementType="Cu"
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                           x3="1.45401"
                           xFract="0.16449503"
                           y3="1.21124"
                           yFract="0.13702998"
                           z3="6.79465"
                           zFract="0.82115271"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13555"
                           xFract="0.01533504"
                           y3="2.78963"
                           yFract="0.31559637"
                           z3="8.03188"
                           zFract="0.97067546"/>
                     <atom elementType="Cu"
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                           x3="1.65038"
                           xFract="0.18671076"
                           y3="4.21276"
                           yFract="0.47659789"
                           z3="1.2350"
                           zFract="0.14925325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.79839"
                           xFract="0.99537929"
                           y3="2.80742"
                           yFract="0.31760899"
                           z3="2.63224"
                           zFract="0.31811366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44088"
                           xFract="0.16300961"
                           y3="4.46032"
                           yFract="0.50460484"
                           z3="4.24255"
                           zFract="0.51272419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05817"
                           xFract="0.00658089"
                           y3="2.69362"
                           yFract="0.30473457"
                           z3="5.40501"
                           zFract="0.65321078"/>
                     <atom elementType="Cu"
                           id="a12"
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                           xFract="0.17416103"
                           y3="4.49251"
                           yFract="0.50824656"
                           z3="6.94344"
                           zFract="0.8391344"/>
                     <atom elementType="Cu"
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                           x3="0.13641"
                           xFract="0.01543233"
                           y3="5.81954"
                           yFract="0.65837609"
                           z3="0.12517"
                           zFract="0.01512715"/>
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                           xFract="0.1467944"
                           y3="7.59329"
                           yFract="0.85904394"
                           z3="1.65813"
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                           xFract="0.02944034"
                           y3="5.69437"
                           yFract="0.64421536"
                           z3="2.67749"
                           zFract="0.32358225"/>
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                           y3="7.5377"
                           yFract="0.85275494"
                           z3="4.10806"
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                           xFract="0.01236759"
                           y3="5.99581"
                           yFract="0.67831787"
                           z3="5.71585"
                           zFract="0.69077667"/>
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                           x3="1.43334"
                           xFract="0.16215659"
                           y3="7.54533"
                           yFract="0.85361813"
                           z3="6.97621"
                           zFract="0.84309475"/>
                     <atom elementType="Cu"
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                           x3="3.14729"
                           xFract="0.35605915"
                           y3="0.02114"
                           yFract="0.00239161"
                           z3="0.04751"
                           zFract="0.00574172"/>
                     <atom elementType="Cu"
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                           x3="4.34159"
                           xFract="0.49117268"
                           y3="1.56938"
                           yFract="0.17754707"
                           z3="1.61254"
                           zFract="0.19488003"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99103"
                           xFract="0.33838115"
                           y3="8.68784"
                           yFract="0.98287255"
                           z3="2.75938"
                           zFract="0.33347889"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50388"
                           xFract="0.50953287"
                           y3="1.28932"
                           yFract="0.14586333"
                           z3="4.25672"
                           zFract="0.51443668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94589"
                           xFract="0.33327437"
                           y3="8.66404"
                           yFract="0.98018001"
                           z3="5.31187"
                           zFract="0.64195454"/>
                     <atom elementType="Cu"
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                           x3="4.80891"
                           xFract="0.54404152"
                           y3="1.15245"
                           yFract="0.13037895"
                           z3="6.89363"
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                           xFract="0.35252604"
                           y3="2.72725"
                           yFract="0.3085392"
                           z3="8.07429"
                           zFract="0.97580083"/>
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                           xFract="0.46447353"
                           y3="4.62721"
                           yFract="0.52348544"
                           z3="1.22434"
                           zFract="0.14796496"/>
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                           x3="2.84375"
                           xFract="0.32171907"
                           y3="3.02798"
                           yFract="0.34256138"
                           z3="2.87796"
                           zFract="0.34780962"/>
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                           xFract="0.48034255"
                           y3="4.5510"
                           yFract="0.51486365"
                           z3="4.37771"
                           zFract="0.52905866"/>
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                           y3="2.85775"
                           yFract="0.32330292"
                           z3="5.6820"
                           zFract="0.6866858"/>
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                           xFract="0.47990813"
                           y3="4.74964"
                           yFract="0.53733618"
                           z3="6.82604"
                           zFract="0.82494628"/>
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                           xFract="0.30006335"
                           y3="6.06386"
                           yFract="0.6860165"
                           z3="0.08348"
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                           y3="7.21392"
                           yFract="0.81612506"
                           z3="1.43495"
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                           zFract="0.34195189"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s36s39;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s40s42s43s45s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s39s41s50;s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.924">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.80673"
                           xFract="0.99632281"
                           y3="0.11183"
                           yFract="0.01265155"
                           z3="0.1111"
                           zFract="0.01342675"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.54339"
                           xFract="0.17460677"
                           y3="1.44356"
                           yFract="0.1633128"
                           z3="1.43059"
                           zFract="0.17289086"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51062"
                           xFract="0.9628233"
                           y3="0.34199"
                           yFract="0.03869001"
                           z3="2.60093"
                           zFract="0.31432976"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45986"
                           xFract="0.16515685"
                           y3="1.22192"
                           yFract="0.13823823"
                           z3="3.97075"
                           zFract="0.47987639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68721"
                           xFract="0.98280128"
                           y3="0.1197"
                           yFract="0.0135419"
                           z3="5.46049"
                           zFract="0.65991569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44201"
                           xFract="0.16313745"
                           y3="1.21141"
                           yFract="0.13704921"
                           z3="6.80072"
                           zFract="0.82188629"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12743"
                           xFract="0.01441641"
                           y3="2.78209"
                           yFract="0.31474335"
                           z3="8.04509"
                           zFract="0.97227193"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65889"
                           xFract="0.18767351"
                           y3="4.22439"
                           yFract="0.47791361"
                           z3="1.22868"
                           zFract="0.14848946"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.7998"
                           xFract="0.99553881"
                           y3="2.81105"
                           yFract="0.31801966"
                           z3="2.63054"
                           zFract="0.31790821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44252"
                           xFract="0.16319515"
                           y3="4.4773"
                           yFract="0.50652582"
                           z3="4.25822"
                           zFract="0.51461796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05645"
                           xFract="0.0063863"
                           y3="2.69014"
                           yFract="0.30434087"
                           z3="5.4103"
                           zFract="0.65385009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52732"
                           xFract="0.17278874"
                           y3="4.47584"
                           yFract="0.50636065"
                           z3="6.93844"
                           zFract="0.83853014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14337"
                           xFract="0.01621973"
                           y3="5.82613"
                           yFract="0.65912163"
                           z3="0.13645"
                           zFract="0.01649037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3050"
                           xFract="0.14763724"
                           y3="7.60268"
                           yFract="0.86010625"
                           z3="1.65782"
                           zFract="0.20035225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2602"
                           xFract="0.02943694"
                           y3="5.70049"
                           yFract="0.64490773"
                           z3="2.67839"
                           zFract="0.32369102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3506"
                           xFract="0.15279605"
                           y3="7.54166"
                           yFract="0.85320294"
                           z3="4.11339"
                           zFract="0.49711484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13046"
                           xFract="0.0147592"
                           y3="6.01718"
                           yFract="0.6807355"
                           z3="5.70615"
                           zFract="0.6896044"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44085"
                           xFract="0.16300622"
                           y3="7.54675"
                           yFract="0.85377878"
                           z3="6.96838"
                           zFract="0.84214847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13638"
                           xFract="0.35482488"
                           y3="0.01727"
                           yFract="0.00195379"
                           z3="0.05705"
                           zFract="0.00689465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.34601"
                           xFract="0.49167272"
                           y3="1.56253"
                           yFract="0.17677211"
                           z3="1.61931"
                           zFract="0.1956982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98838"
                           xFract="0.33808135"
                           y3="8.67764"
                           yFract="0.98171861"
                           z3="2.7508"
                           zFract="0.33244198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50831"
                           xFract="0.51003404"
                           y3="1.30188"
                           yFract="0.14728426"
                           z3="4.25417"
                           zFract="0.5141285"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94662"
                           xFract="0.33335696"
                           y3="8.6618"
                           yFract="0.9799266"
                           z3="5.31368"
                           zFract="0.64217329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.79502"
                           xFract="0.54247011"
                           y3="1.14426"
                           yFract="0.1294524"
                           z3="6.89346"
                           zFract="0.83309418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11562"
                           xFract="0.35247626"
                           y3="2.7228"
                           yFract="0.30803576"
                           z3="8.07051"
                           zFract="0.97534401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10037"
                           xFract="0.46388298"
                           y3="4.60927"
                           yFract="0.52145585"
                           z3="1.23781"
                           zFract="0.14959285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85123"
                           xFract="0.3225653"
                           y3="3.0212"
                           yFract="0.34179434"
                           z3="2.8723"
                           zFract="0.3471256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25934"
                           xFract="0.48186757"
                           y3="4.54815"
                           yFract="0.51454122"
                           z3="4.37276"
                           zFract="0.52846044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84292"
                           xFract="0.32162517"
                           y3="2.8771"
                           yFract="0.32549202"
                           z3="5.67184"
                           zFract="0.68545794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23704"
                           xFract="0.47934473"
                           y3="4.75832"
                           yFract="0.53831817"
                           z3="6.8172"
                           zFract="0.82387794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.65532"
                           xFract="0.30040161"
                           y3="6.0674"
                           yFract="0.68641698"
                           z3="0.07503"
                           zFract="0.00906759"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51402"
                           xFract="0.51068003"
                           y3="7.21651"
                           yFract="0.81641808"
                           z3="1.41839"
                           zFract="0.17141645"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.82025"
                           xFract="0.31906047"
                           y3="5.82299"
                           yFract="0.6587664"
                           z3="2.85064"
                           zFract="0.34450792"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.4570"
                           xFract="0.50422924"
                           y3="7.33608"
                           yFract="0.82994527"
                           z3="3.87886"
                           zFract="0.46877122"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6759"
                           xFract="0.30272987"
                           y3="6.15908"
                           yFract="0.69678892"
                           z3="5.46989"
                           zFract="0.66105171"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37054"
                           xFract="0.49444785"
                           y3="7.43908"
                           yFract="0.84159786"
                           z3="6.95023"
                           zFract="0.83995499"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.99259"
                           xFract="0.67795358"
                           y3="8.6068"
                           yFract="0.97370434"
                           z3="0.3056"
                           zFract="0.03693263"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11019"
                           xFract="0.80438988"
                           y3="1.73869"
                           yFract="0.19670144"
                           z3="1.27033"
                           zFract="0.15352298"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04191"
                           xFract="0.68353325"
                           y3="8.73386"
                           yFract="0.98807889"
                           z3="2.73877"
                           zFract="0.33098812"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.06716"
                           xFract="0.79952181"
                           y3="1.76659"
                           yFract="0.19985783"
                           z3="4.13859"
                           zFract="0.50016033"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.13183"
                           xFract="0.69370608"
                           y3="8.71263"
                           yFract="0.9856771"
                           z3="5.37905"
                           zFract="0.65007344"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.29019"
                           xFract="0.82475364"
                           y3="1.35879"
                           yFract="0.15372261"
                           z3="6.87935"
                           zFract="0.83138894"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.66255"
                           xFract="0.6406155"
                           y3="3.29171"
                           yFract="0.37239767"
                           z3="8.05134"
                           zFract="0.97302726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39644"
                           xFract="0.83677391"
                           y3="4.30849"
                           yFract="0.48742801"
                           z3="1.31699"
                           zFract="0.15916197"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68179"
                           xFract="0.64279216"
                           y3="3.25787"
                           yFract="0.36856929"
                           z3="3.00317"
                           zFract="0.36294161"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49037"
                           xFract="0.8474004"
                           y3="4.34824"
                           yFract="0.49192501"
                           z3="4.18652"
                           zFract="0.50595281"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.75646"
                           xFract="0.65123973"
                           y3="2.88345"
                           yFract="0.32621041"
                           z3="5.58621"
                           zFract="0.67510931"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46323"
                           xFract="0.84433"
                           y3="4.46047"
                           yFract="0.50462181"
                           z3="6.66468"
                           zFract="0.80544547"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04828"
                           xFract="0.6842539"
                           y3="5.80819"
                           yFract="0.65709204"
                           z3="0.0850"
                           zFract="0.01027249"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65426"
                           xFract="0.8659416"
                           y3="7.13701"
                           yFract="0.80742408"
                           z3="1.47011"
                           zFract="0.17766696"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89414"
                           xFract="0.66681574"
                           y3="5.68872"
                           yFract="0.64357617"
                           z3="2.78576"
                           zFract="0.33666699"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.77703"
                           xFract="0.87983081"
                           y3="7.24495"
                           yFract="0.81963555"
                           z3="3.95243"
                           zFract="0.47766237"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16928"
                           xFract="0.69794287"
                           y3="6.19048"
                           yFract="0.70034127"
                           z3="5.34739"
                           zFract="0.64624724"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29901"
                           xFract="0.82575146"
                           y3="7.45252"
                           yFract="0.84311835"
                           z3="7.11881"
                           zFract="0.86032836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s36s39;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s40s42s43s45s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s39s41s50;s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.925">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79606"
                           xFract="0.9951157"
                           y3="0.09654"
                           yFract="0.01092176"
                           z3="0.09392"
                           zFract="0.0113505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.5553"
                           xFract="0.17595417"
                           y3="1.45192"
                           yFract="0.16425859"
                           z3="1.42201"
                           zFract="0.17185394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.51488"
                           xFract="0.96330525"
                           y3="0.33767"
                           yFract="0.03820128"
                           z3="2.58919"
                           zFract="0.31291095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46271"
                           xFract="0.16547928"
                           y3="1.22261"
                           yFract="0.13831629"
                           z3="3.97586"
                           zFract="0.48049395"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6772"
                           xFract="0.98166883"
                           y3="0.12295"
                           yFract="0.01390958"
                           z3="5.44948"
                           zFract="0.6585851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43125"
                           xFract="0.16192015"
                           y3="1.21184"
                           yFract="0.13709786"
                           z3="6.80711"
                           zFract="0.82265854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1187"
                           xFract="0.01342877"
                           y3="2.77506"
                           yFract="0.31394804"
                           z3="8.05908"
                           zFract="0.97396266"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66643"
                           xFract="0.18852653"
                           y3="4.2354"
                           yFract="0.47915919"
                           z3="1.22239"
                           zFract="0.1477293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80189"
                           xFract="0.99577526"
                           y3="2.81571"
                           yFract="0.31854685"
                           z3="2.62959"
                           zFract="0.3177934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44386"
                           xFract="0.16334674"
                           y3="4.49286"
                           yFract="0.50828615"
                           z3="4.27467"
                           zFract="0.51660598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05517"
                           xFract="0.00624149"
                           y3="2.68747"
                           yFract="0.30403881"
                           z3="5.41601"
                           zFract="0.65454016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51521"
                           xFract="0.17141871"
                           y3="4.45831"
                           yFract="0.50437744"
                           z3="6.93298"
                           zFract="0.83787028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15022"
                           xFract="0.01699469"
                           y3="5.83256"
                           yFract="0.65984907"
                           z3="0.14654"
                           zFract="0.01770977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.3125"
                           xFract="0.14848573"
                           y3="7.61153"
                           yFract="0.86110747"
                           z3="1.65587"
                           zFract="0.20011658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25979"
                           xFract="0.02939056"
                           y3="5.70573"
                           yFract="0.64550054"
                           z3="2.67925"
                           zFract="0.32379496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35115"
                           xFract="0.15285828"
                           y3="7.54502"
                           yFract="0.85358306"
                           z3="4.11801"
                           zFract="0.49767318"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1509"
                           xFract="0.01707162"
                           y3="6.03876"
                           yFract="0.68317688"
                           z3="5.69586"
                           zFract="0.68836082"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44787"
                           xFract="0.1638004"
                           y3="7.54899"
                           yFract="0.8540322"
                           z3="6.96088"
                           zFract="0.84124208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12456"
                           xFract="0.35348766"
                           y3="0.01371"
                           yFract="0.00155104"
                           z3="0.06733"
                           zFract="0.00813702"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35145"
                           xFract="0.49228816"
                           y3="1.5556"
                           yFract="0.17598811"
                           z3="1.62564"
                           zFract="0.1964632"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98667"
                           xFract="0.33788789"
                           y3="8.66878"
                           yFract="0.98071626"
                           z3="2.74165"
                           zFract="0.33133617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51213"
                           xFract="0.51046621"
                           y3="1.3150"
                           yFract="0.14876856"
                           z3="4.25073"
                           zFract="0.51371277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94828"
                           xFract="0.33354476"
                           y3="8.66046"
                           yFract="0.979775"
                           z3="5.31699"
                           zFract="0.64257331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.77982"
                           xFract="0.54075051"
                           y3="1.13634"
                           yFract="0.1285564"
                           z3="6.89374"
                           zFract="0.83312802"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11506"
                           xFract="0.35241291"
                           y3="2.71831"
                           yFract="0.3075278"
                           z3="8.06708"
                           zFract="0.97492948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09656"
                           xFract="0.46345195"
                           y3="4.59029"
                           yFract="0.5193086"
                           z3="1.25158"
                           zFract="0.15125699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.85947"
                           xFract="0.32349751"
                           y3="3.01409"
                           yFract="0.34098997"
                           z3="2.86742"
                           zFract="0.34653583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27276"
                           xFract="0.4833858"
                           y3="4.54564"
                           yFract="0.51425726"
                           z3="4.3680"
                           zFract="0.52788518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.84768"
                           xFract="0.32216368"
                           y3="2.89596"
                           yFract="0.32762569"
                           z3="5.66046"
                           zFract="0.68408263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23205"
                           xFract="0.4787802"
                           y3="4.76726"
                           yFract="0.53932957"
                           z3="6.80845"
                           zFract="0.82282048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6591"
                           xFract="0.30082925"
                           y3="6.07203"
                           yFract="0.68694079"
                           z3="0.0666"
                           zFract="0.0080488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.51186"
                           xFract="0.51043566"
                           y3="7.21855"
                           yFract="0.81664886"
                           z3="1.40174"
                           zFract="0.16940425"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.81273"
                           xFract="0.31820972"
                           y3="5.82345"
                           yFract="0.65881844"
                           z3="2.87133"
                           zFract="0.34700837"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.46605"
                           xFract="0.50525309"
                           y3="7.32179"
                           yFract="0.82832861"
                           z3="3.88256"
                           zFract="0.46921838"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68102"
                           xFract="0.3033091"
                           y3="6.14541"
                           yFract="0.69524241"
                           z3="5.46703"
                           zFract="0.66070607"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3733"
                           xFract="0.49476009"
                           y3="7.43136"
                           yFract="0.84072448"
                           z3="6.94143"
                           zFract="0.83889149"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98828"
                           xFract="0.67746598"
                           y3="8.60097"
                           yFract="0.97304478"
                           z3="0.29783"
                           zFract="0.0359936"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09551"
                           xFract="0.80272911"
                           y3="1.74722"
                           yFract="0.19766646"
                           z3="1.27077"
                           zFract="0.15357616"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05415"
                           xFract="0.68491799"
                           y3="8.73459"
                           yFract="0.98816147"
                           z3="2.75104"
                           zFract="0.33247098"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.07659"
                           xFract="0.80058865"
                           y3="1.77145"
                           yFract="0.20040765"
                           z3="4.13144"
                           zFract="0.49929623"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14931"
                           xFract="0.69568362"
                           y3="8.70795"
                           yFract="0.98514764"
                           z3="5.37058"
                           zFract="0.64904981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.28288"
                           xFract="0.82392664"
                           y3="1.35722"
                           yFract="0.15354499"
                           z3="6.89297"
                           zFract="0.83303496"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.6500"
                           xFract="0.63919569"
                           y3="3.29825"
                           yFract="0.37313756"
                           z3="8.04289"
                           zFract="0.97200605"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38616"
                           xFract="0.83561092"
                           y3="4.31401"
                           yFract="0.4880525"
                           z3="1.32851"
                           zFract="0.1605542"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.69608"
                           xFract="0.64440882"
                           y3="3.25915"
                           yFract="0.3687141"
                           z3="3.02607"
                           zFract="0.36570914"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48732"
                           xFract="0.84705535"
                           y3="4.34812"
                           yFract="0.49191143"
                           z3="4.18845"
                           zFract="0.50618605"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74326"
                           xFract="0.64974638"
                           y3="2.89259"
                           yFract="0.32724444"
                           z3="5.58762"
                           zFract="0.67527971"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46156"
                           xFract="0.84414107"
                           y3="4.45304"
                           yFract="0.50378124"
                           z3="6.67152"
                           zFract="0.8062721"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0590"
                           xFract="0.68546668"
                           y3="5.82112"
                           yFract="0.65855484"
                           z3="0.0755"
                           zFract="0.00912439"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.6539"
                           xFract="0.86590087"
                           y3="7.1467"
                           yFract="0.80852033"
                           z3="1.47188"
                           zFract="0.17788087"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8887"
                           xFract="0.6662003"
                           y3="5.6759"
                           yFract="0.64212581"
                           z3="2.79055"
                           zFract="0.33724588"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.76429"
                           xFract="0.87838951"
                           y3="7.23856"
                           yFract="0.81891264"
                           z3="3.95183"
                           zFract="0.47758986"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16941"
                           xFract="0.69795758"
                           y3="6.19673"
                           yFract="0.70104834"
                           z3="5.35612"
                           zFract="0.64730228"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.29163"
                           xFract="0.82491655"
                           y3="7.43037"
                           yFract="0.84061248"
                           z3="7.11641"
                           zFract="0.86003832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a31" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s40s42s43s45s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s39s41s50;s34s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.926">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78485"
                           xFract="0.99384749"
                           y3="0.08135"
                           yFract="0.00920329"
                           z3="0.07686"
                           zFract="0.00928875"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.56791"
                           xFract="0.17738076"
                           y3="1.46039"
                           yFract="0.16521681"
                           z3="1.41279"
                           zFract="0.17073968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5192"
                           xFract="0.96379398"
                           y3="0.33303"
                           yFract="0.03767634"
                           z3="2.57819"
                           zFract="0.31158157"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46587"
                           xFract="0.16583678"
                           y3="1.22453"
                           yFract="0.13853351"
                           z3="3.98143"
                           zFract="0.4811671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66692"
                           xFract="0.98050583"
                           y3="0.12536"
                           yFract="0.01418223"
                           z3="5.43815"
                           zFract="0.65721584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42184"
                           xFract="0.16085558"
                           y3="1.21259"
                           yFract="0.13718271"
                           z3="6.81371"
                           zFract="0.82345616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10938"
                           xFract="0.01237438"
                           y3="2.7686"
                           yFract="0.3132172"
                           z3="8.07384"
                           zFract="0.97574645"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67296"
                           xFract="0.18926528"
                           y3="4.24571"
                           yFract="0.48032558"
                           z3="1.21623"
                           zFract="0.14698484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80467"
                           xFract="0.99608976"
                           y3="2.82134"
                           yFract="0.31918378"
                           z3="2.62936"
                           zFract="0.31776561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44479"
                           xFract="0.16345196"
                           y3="4.50676"
                           yFract="0.50985869"
                           z3="4.29171"
                           zFract="0.51866532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05433"
                           xFract="0.00614646"
                           y3="2.68565"
                           yFract="0.30383291"
                           z3="5.42212"
                           zFract="0.65527857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50308"
                           xFract="0.17004642"
                           y3="4.44008"
                           yFract="0.50231505"
                           z3="6.92719"
                           zFract="0.83717054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15693"
                           xFract="0.0177538"
                           y3="5.83879"
                           yFract="0.66055388"
                           z3="0.15535"
                           zFract="0.01877449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31989"
                           xFract="0.14932177"
                           y3="7.61971"
                           yFract="0.86203289"
                           z3="1.65223"
                           zFract="0.19967668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25902"
                           xFract="0.02930345"
                           y3="5.71008"
                           yFract="0.64599266"
                           z3="2.68008"
                           zFract="0.32389526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.35053"
                           xFract="0.15278813"
                           y3="7.54781"
                           yFract="0.8538987"
                           z3="4.12184"
                           zFract="0.49813605"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17032"
                           xFract="0.01926864"
                           y3="6.06026"
                           yFract="0.68560922"
                           z3="5.68518"
                           zFract="0.68707012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45444"
                           xFract="0.16454368"
                           y3="7.55208"
                           yFract="0.85438177"
                           z3="6.95376"
                           zFract="0.8403816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11196"
                           xFract="0.3520622"
                           y3="0.01041"
                           yFract="0.0011777"
                           z3="0.07819"
                           zFract="0.00944948"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35792"
                           xFract="0.49302012"
                           y3="1.54862"
                           yFract="0.17519845"
                           z3="1.63148"
                           zFract="0.19716898"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98608"
                           xFract="0.33782115"
                           y3="8.66131"
                           yFract="0.97987116"
                           z3="2.7322"
                           zFract="0.33019411"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.5153"
                           xFract="0.51082484"
                           y3="1.32851"
                           yFract="0.15029697"
                           z3="4.24646"
                           zFract="0.51319673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95097"
                           xFract="0.33384908"
                           y3="8.66008"
                           yFract="0.97973201"
                           z3="5.32171"
                           zFract="0.64314374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.76344"
                           xFract="0.53889741"
                           y3="1.12873"
                           yFract="0.12769546"
                           z3="6.89433"
                           zFract="0.83319932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11439"
                           xFract="0.35233711"
                           y3="2.71381"
                           yFract="0.3070187"
                           z3="8.06397"
                           zFract="0.97455363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09417"
                           xFract="0.46318156"
                           y3="4.57052"
                           yFract="0.51707198"
                           z3="1.26558"
                           zFract="0.15294893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.86833"
                           xFract="0.32449986"
                           y3="3.00677"
                           yFract="0.34016185"
                           z3="2.8634"
                           zFract="0.34605001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28599"
                           xFract="0.48488254"
                           y3="4.54354"
                           yFract="0.51401968"
                           z3="4.36345"
                           zFract="0.5273353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85307"
                           xFract="0.32277346"
                           y3="2.91414"
                           yFract="0.32968243"
                           z3="5.64797"
                           zFract="0.68257318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22713"
                           xFract="0.47822359"
                           y3="4.7764"
                           yFract="0.5403636"
                           z3="6.79988"
                           zFract="0.82178477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66371"
                           xFract="0.30135079"
                           y3="6.07761"
                           yFract="0.68757206"
                           z3="0.05821"
                           zFract="0.00703484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.50871"
                           xFract="0.5100793"
                           y3="7.21992"
                           yFract="0.81680386"
                           z3="1.38524"
                           zFract="0.16741018"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.80516"
                           xFract="0.31735331"
                           y3="5.82475"
                           yFract="0.65896551"
                           z3="2.89135"
                           zFract="0.34942784"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.47564"
                           xFract="0.50633802"
                           y3="7.30683"
                           yFract="0.82663616"
                           z3="3.8880"
                           zFract="0.46987582"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68752"
                           xFract="0.30404446"
                           y3="6.13143"
                           yFract="0.69366082"
                           z3="5.46457"
                           zFract="0.66040877"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.37701"
                           xFract="0.49517981"
                           y3="7.42262"
                           yFract="0.83973571"
                           z3="6.93211"
                           zFract="0.83776514"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.98365"
                           xFract="0.67694218"
                           y3="8.59655"
                           yFract="0.97254473"
                           z3="0.28989"
                           zFract="0.03503403"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.08005"
                           xFract="0.80098008"
                           y3="1.75619"
                           yFract="0.19868125"
                           z3="1.27078"
                           zFract="0.15357736"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06634"
                           xFract="0.68629706"
                           y3="8.73558"
                           yFract="0.98827347"
                           z3="2.76339"
                           zFract="0.33396351"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.08742"
                           xFract="0.80181387"
                           y3="1.77477"
                           yFract="0.20078325"
                           z3="4.1235"
                           zFract="0.49833666"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16632"
                           xFract="0.697608"
                           y3="8.70234"
                           yFract="0.98451297"
                           z3="5.36152"
                           zFract="0.64795489"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.27506"
                           xFract="0.82304195"
                           y3="1.35667"
                           yFract="0.15348277"
                           z3="6.90747"
                           zFract="0.83478733"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63798"
                           xFract="0.63783585"
                           y3="3.30379"
                           yFract="0.37376431"
                           z3="8.03515"
                           zFract="0.97107065"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3762"
                           xFract="0.83448412"
                           y3="4.31912"
                           yFract="0.4886306"
                           z3="1.34015"
                           zFract="0.16196093"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70967"
                           xFract="0.64594628"
                           y3="3.25981"
                           yFract="0.36878876"
                           z3="3.04711"
                           zFract="0.36825188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48486"
                           xFract="0.84677704"
                           y3="4.34859"
                           yFract="0.4919646"
                           z3="4.19043"
                           zFract="0.50642534"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72954"
                           xFract="0.64819421"
                           y3="2.90361"
                           yFract="0.32849115"
                           z3="5.58982"
                           zFract="0.67554559"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45985"
                           xFract="0.84394761"
                           y3="4.44521"
                           yFract="0.50289542"
                           z3="6.67935"
                           zFract="0.80721838"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0688"
                           xFract="0.68657537"
                           y3="5.83401"
                           yFract="0.66001311"
                           z3="0.06547"
                           zFract="0.00791224"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.65193"
                           xFract="0.865678"
                           y3="7.15711"
                           yFract="0.80969804"
                           z3="1.47383"
                           zFract="0.17811653"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88369"
                           xFract="0.66563351"
                           y3="5.66364"
                           yFract="0.64073882"
                           z3="2.79506"
                           zFract="0.33779092"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.75057"
                           xFract="0.87683734"
                           y3="7.23234"
                           yFract="0.81820895"
                           z3="3.95106"
                           zFract="0.4774968"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16844"
                           xFract="0.69784784"
                           y3="6.20187"
                           yFract="0.70162984"
                           z3="5.36534"
                           zFract="0.64841654"/>
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                           id="a54"
                           x3="7.2859"
                           xFract="0.8242683"
                           y3="7.40764"
                           yFract="0.83804099"
                           z3="7.1130"
                           zFract="0.85962621"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s25s28;s25s28s29;s8s13s14s26;s21s26s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s1s3s9;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s30s40s42s43s45s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s39s41s50;s34s36s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.927">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77319"
                           xFract="0.99252837"
                           y3="0.06634"
                           yFract="0.00750518"
                           z3="0.06006"
                           zFract="0.00725842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.58103"
                           xFract="0.17886506"
                           y3="1.46889"
                           yFract="0.16617844"
                           z3="1.40302"
                           zFract="0.16955894"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.52362"
                           xFract="0.96429402"
                           y3="0.32822"
                           yFract="0.03713218"
                           z3="2.56795"
                           zFract="0.31034404"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.46935"
                           xFract="0.16623048"
                           y3="1.22764"
                           yFract="0.13888535"
                           z3="3.98735"
                           zFract="0.48188255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.65645"
                           xFract="0.97932134"
                           y3="0.12697"
                           yFract="0.01436437"
                           z3="5.4266"
                           zFract="0.65581999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41382"
                           xFract="0.15994826"
                           y3="1.21367"
                           yFract="0.13730489"
                           z3="6.82042"
                           zFract="0.82426709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09948"
                           xFract="0.01125437"
                           y3="2.76274"
                           yFract="0.31255425"
                           z3="8.08937"
                           zFract="0.97762329"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67848"
                           xFract="0.18988977"
                           y3="4.25523"
                           yFract="0.4814026"
                           z3="1.21026"
                           zFract="0.14626335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.80819"
                           xFract="0.99648799"
                           y3="2.82787"
                           yFract="0.31992254"
                           z3="2.62977"
                           zFract="0.31781516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44518"
                           xFract="0.16349608"
                           y3="4.51875"
                           yFract="0.51121514"
                           z3="4.30912"
                           zFract="0.52076936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05392"
                           xFract="0.00610008"
                           y3="2.68472"
                           yFract="0.30372769"
                           z3="5.42863"
                           zFract="0.65606532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49091"
                           xFract="0.1686696"
                           y3="4.42135"
                           yFract="0.50019609"
                           z3="6.92118"
                           zFract="0.83644422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16346"
                           xFract="0.01849255"
                           y3="5.8448"
                           yFract="0.6612338"
                           z3="0.16282"
                           zFract="0.01967726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32701"
                           xFract="0.15012727"
                           y3="7.62705"
                           yFract="0.86286328"
                           z3="1.64685"
                           zFract="0.19902649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25792"
                           xFract="0.029179"
                           y3="5.71352"
                           yFract="0.64638184"
                           z3="2.6809"
                           zFract="0.32399436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34878"
                           xFract="0.15259015"
                           y3="7.55007"
                           yFract="0.85415438"
                           z3="4.12483"
                           zFract="0.4984974"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18842"
                           xFract="0.02131633"
                           y3="6.08143"
                           yFract="0.68800423"
                           z3="5.67427"
                           zFract="0.68575161"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46059"
                           xFract="0.16523944"
                           y3="7.55605"
                           yFract="0.85483091"
                           z3="6.94704"
                           zFract="0.83956947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09871"
                           xFract="0.3505632"
                           y3="0.00729"
                           yFract="0.00082473"
                           z3="0.08947"
                           zFract="0.0108127"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36544"
                           xFract="0.49387088"
                           y3="1.54162"
                           yFract="0.17440653"
                           z3="1.63677"
                           zFract="0.19780829"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98682"
                           xFract="0.33790486"
                           y3="8.65525"
                           yFract="0.97918558"
                           z3="2.72271"
                           zFract="0.32904722"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51781"
                           xFract="0.5111088"
                           y3="1.3422"
                           yFract="0.15184575"
                           z3="4.24144"
                           zFract="0.51259004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95472"
                           xFract="0.33427333"
                           y3="8.66066"
                           yFract="0.97979763"
                           z3="5.32771"
                           zFract="0.64386885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.74602"
                           xFract="0.53692665"
                           y3="1.12142"
                           yFract="0.12686847"
                           z3="6.89511"
                           zFract="0.83329358"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11361"
                           xFract="0.35224887"
                           y3="2.70933"
                           yFract="0.30651187"
                           z3="8.06115"
                           zFract="0.97421282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.0932"
                           xFract="0.46307183"
                           y3="4.55016"
                           yFract="0.51476862"
                           z3="1.27975"
                           zFract="0.15466141"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.87767"
                           xFract="0.32555651"
                           y3="2.99933"
                           yFract="0.33932015"
                           z3="2.86031"
                           zFract="0.34567657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29889"
                           xFract="0.48634194"
                           y3="4.54195"
                           yFract="0.5138398"
                           z3="4.35913"
                           zFract="0.52681321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.85907"
                           xFract="0.32345225"
                           y3="2.93147"
                           yFract="0.33164301"
                           z3="5.63445"
                           zFract="0.68093925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22233"
                           xFract="0.47768056"
                           y3="4.78569"
                           yFract="0.54141459"
                           z3="6.79162"
                           zFract="0.82078653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.66915"
                           xFract="0.30196623"
                           y3="6.08398"
                           yFract="0.68829271"
                           z3="0.04989"
                           zFract="0.00602935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.5046"
                           xFract="0.50961432"
                           y3="7.22052"
                           yFract="0.81687173"
                           z3="1.36913"
                           zFract="0.16546324"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79767"
                           xFract="0.31650595"
                           y3="5.82688"
                           yFract="0.65920648"
                           z3="2.91047"
                           zFract="0.35173855"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.48561"
                           xFract="0.50746595"
                           y3="7.29142"
                           yFract="0.82489279"
                           z3="3.89505"
                           zFract="0.47072783"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.6954"
                           xFract="0.30493594"
                           y3="6.11738"
                           yFract="0.69207132"
                           z3="5.46259"
                           zFract="0.66016948"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3816"
                           xFract="0.49569909"
                           y3="7.41301"
                           yFract="0.83864851"
                           z3="6.92235"
                           zFract="0.83658562"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.97879"
                           xFract="0.67639236"
                           y3="8.59363"
                           yFract="0.97221439"
                           z3="0.28183"
                           zFract="0.03405995"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06385"
                           xFract="0.79914735"
                           y3="1.76551"
                           yFract="0.19973564"
                           z3="1.27042"
                           zFract="0.15353386"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.07834"
                           xFract="0.68765465"
                           y3="8.7368"
                           yFract="0.9884115"
                           z3="2.77569"
                           zFract="0.33545"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.09955"
                           xFract="0.80318616"
                           y3="1.77655"
                           yFract="0.20098462"
                           z3="4.11501"
                           zFract="0.49731062"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18267"
                           xFract="0.69945771"
                           y3="8.69601"
                           yFract="0.98379684"
                           z3="5.35199"
                           zFract="0.64680316"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.26668"
                           xFract="0.82209391"
                           y3="1.35713"
                           yFract="0.15353481"
                           z3="6.9227"
                           zFract="0.83662791"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62652"
                           xFract="0.63653936"
                           y3="3.30832"
                           yFract="0.3742768"
                           z3="8.02816"
                           zFract="0.97022589"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36658"
                           xFract="0.83339579"
                           y3="4.32383"
                           yFract="0.48916346"
                           z3="1.35182"
                           zFract="0.16337128"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7224"
                           xFract="0.64738645"
                           y3="3.25977"
                           yFract="0.36878424"
                           z3="3.06601"
                           zFract="0.370536"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48314"
                           xFract="0.84658246"
                           y3="4.3497"
                           yFract="0.49209018"
                           z3="4.19255"
                           zFract="0.50668155"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71551"
                           xFract="0.64660697"
                           y3="2.91625"
                           yFract="0.32992114"
                           z3="5.59279"
                           zFract="0.67590452"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45822"
                           xFract="0.84376321"
                           y3="4.43712"
                           yFract="0.50198018"
                           z3="6.68804"
                           zFract="0.80826859"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.07751"
                           xFract="0.68756075"
                           y3="5.84658"
                           yFract="0.66143518"
                           z3="0.05511"
                           zFract="0.0066602"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64834"
                           xFract="0.86527186"
                           y3="7.16812"
                           yFract="0.81094362"
                           z3="1.47593"
                           zFract="0.17837032"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87912"
                           xFract="0.66511649"
                           y3="5.65213"
                           yFract="0.63943667"
                           z3="2.79918"
                           zFract="0.33828884"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.7360"
                           xFract="0.87518901"
                           y3="7.2263"
                           yFract="0.81752564"
                           z3="3.95007"
                           zFract="0.47737715"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16635"
                           xFract="0.69761139"
                           y3="6.20571"
                           yFract="0.70206427"
                           z3="5.3750"
                           zFract="0.64958398"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28198"
                           xFract="0.82382483"
                           y3="7.38461"
                           yFract="0.83543556"
                           z3="7.10857"
                           zFract="0.85909083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a46" order="S"/>
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                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s22s25s28;s25s28s29;s8s13s14s26;s21s31;s8s10s14s15s16s26s28s32;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s3s9;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s40s44;s9s40s45;s22s24s28s30s40s42s43s45s46;s43s46s47;s26s32s44;s37s39s49;s26s28s32s34s44s45s46s50;s39s41s50;s34s36s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.928">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.76119"
                           xFract="0.99117078"
                           y3="0.05156"
                           yFract="0.00583308"
                           z3="0.04367"
                           zFract="0.00527764"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.59447"
                           xFract="0.18038555"
                           y3="1.47735"
                           yFract="0.16713553"
                           z3="1.3928"
                           zFract="0.16832383"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.5282"
                           xFract="0.96481216"
                           y3="0.32341"
                           yFract="0.03658801"
                           z3="2.55847"
                           zFract="0.30919835"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47315"
                           xFract="0.16666038"
                           y3="1.23191"
                           yFract="0.13936842"
                           z3="3.99354"
                           zFract="0.48263063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64586"
                           xFract="0.97812327"
                           y3="0.12786"
                           yFract="0.01446506"
                           z3="5.41496"
                           zFract="0.65441326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40725"
                           xFract="0.15920498"
                           y3="1.21511"
                           yFract="0.1374678"
                           z3="6.82715"
                           zFract="0.82508043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08902"
                           xFract="0.01007101"
                           y3="2.75752"
                           yFract="0.3119637"
                           z3="8.10563"
                           zFract="0.97958836"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68297"
                           xFract="0.19039773"
                           y3="4.26391"
                           yFract="0.48238459"
                           z3="1.20456"
                           zFract="0.14557449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81247"
                           xFract="0.99697219"
                           y3="2.83522"
                           yFract="0.32075406"
                           z3="2.63077"
                           zFract="0.31793601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44492"
                           xFract="0.16346666"
                           y3="4.52862"
                           yFract="0.51233175"
                           z3="4.32668"
                           zFract="0.52289154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0539"
                           xFract="0.00609781"
                           y3="2.68467"
                           yFract="0.30372204"
                           z3="5.43553"
                           zFract="0.65689921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47866"
                           xFract="0.16728374"
                           y3="4.40227"
                           yFract="0.49803753"
                           z3="6.91508"
                           zFract="0.83570702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16976"
                           xFract="0.01920529"
                           y3="5.85059"
                           yFract="0.66188884"
                           z3="0.16891"
                           zFract="0.02041325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33371"
                           xFract="0.15088525"
                           y3="7.63342"
                           yFract="0.86358393"
                           z3="1.63972"
                           zFract="0.19816481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25653"
                           xFract="0.02902175"
                           y3="5.71608"
                           yFract="0.64667146"
                           z3="2.68171"
                           zFract="0.32409225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.34599"
                           xFract="0.15227452"
                           y3="7.5519"
                           yFract="0.85436141"
                           z3="4.12691"
                           zFract="0.49874877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20495"
                           xFract="0.0231864"
                           y3="6.10201"
                           yFract="0.69033248"
                           z3="5.66332"
                           zFract="0.68442827"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.46636"
                           xFract="0.16589221"
                           y3="7.5609"
                           yFract="0.8553796"
                           z3="6.94077"
                           zFract="0.83881173"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.08498"
                           xFract="0.3490099"
                           y3="0.0043"
                           yFract="0.00048647"
                           z3="0.10099"
                           zFract="0.01220493"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37401"
                           xFract="0.49484042"
                           y3="1.53462"
                           yFract="0.1736146"
                           z3="1.64146"
                           zFract="0.19837509"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98901"
                           xFract="0.33815262"
                           y3="8.65062"
                           yFract="0.97866178"
                           z3="2.71346"
                           zFract="0.32792933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51964"
                           xFract="0.51131583"
                           y3="1.35591"
                           yFract="0.15339678"
                           z3="4.23574"
                           zFract="0.51190118"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95956"
                           xFract="0.33482089"
                           y3="8.66221"
                           yFract="0.97997298"
                           z3="5.33486"
                           zFract="0.64473295"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.72773"
                           xFract="0.53485746"
                           y3="1.11444"
                           yFract="0.12607881"
                           z3="6.89595"
                           zFract="0.8333951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11274"
                           xFract="0.35215044"
                           y3="2.70492"
                           yFract="0.30601296"
                           z3="8.05858"
                           zFract="0.97390223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09361"
                           xFract="0.46311821"
                           y3="4.52945"
                           yFract="0.51242565"
                           z3="1.29402"
                           zFract="0.15638598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.88735"
                           xFract="0.32665163"
                           y3="2.99189"
                           yFract="0.33847844"
                           z3="2.8582"
                           zFract="0.34542157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31132"
                           xFract="0.48774817"
                           y3="4.54093"
                           yFract="0.51372441"
                           z3="4.35507"
                           zFract="0.52632255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.86564"
                           xFract="0.32419553"
                           y3="2.94778"
                           yFract="0.33348819"
                           z3="5.62005"
                           zFract="0.67919897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21773"
                           xFract="0.47716015"
                           y3="4.79504"
                           yFract="0.54247238"
                           z3="6.78379"
                           zFract="0.81984025"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67541"
                           xFract="0.30267443"
                           y3="6.09098"
                           yFract="0.68908464"
                           z3="0.04167"
                           zFract="0.00503594"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49958"
                           xFract="0.5090464"
                           y3="7.22028"
                           yFract="0.81684458"
                           z3="1.35361"
                           zFract="0.1635876"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.79036"
                           xFract="0.31567896"
                           y3="5.82983"
                           yFract="0.65954022"
                           z3="2.92846"
                           zFract="0.35391269"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.49585"
                           xFract="0.50862442"
                           y3="7.27576"
                           yFract="0.82312114"
                           z3="3.90356"
                           zFract="0.47175629"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7046"
                           xFract="0.30597676"
                           y3="6.10353"
                           yFract="0.69050444"
                           z3="5.46113"
                           zFract="0.65999304"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38698"
                           xFract="0.49630774"
                           y3="7.40266"
                           yFract="0.83747759"
                           z3="6.91225"
                           zFract="0.835365"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9738"
                           xFract="0.67582783"
                           y3="8.59221"
                           yFract="0.97205374"
                           z3="0.27367"
                           zFract="0.0330738"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04704"
                           xFract="0.7972456"
                           y3="1.7751"
                           yFract="0.20082058"
                           z3="1.26976"
                           zFract="0.15345409"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.08999"
                           xFract="0.68897264"
                           y3="8.73823"
                           yFract="0.98857327"
                           z3="2.78778"
                           zFract="0.33691111"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.11291"
                           xFract="0.8046976"
                           y3="1.77681"
                           yFract="0.20101404"
                           z3="4.10619"
                           zFract="0.4962447"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19818"
                           xFract="0.70121238"
                           y3="8.68913"
                           yFract="0.98301849"
                           z3="5.34213"
                           zFract="0.64561155"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.25771"
                           xFract="0.82107911"
                           y3="1.35858"
                           yFract="0.15369885"
                           z3="6.93845"
                           zFract="0.83853135"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.61568"
                           xFract="0.63531301"
                           y3="3.31186"
                           yFract="0.37467728"
                           z3="8.0220"
                           zFract="0.96948144"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35733"
                           xFract="0.83234932"
                           y3="4.32815"
                           yFract="0.48965219"
                           z3="1.3634"
                           zFract="0.16477075"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73419"
                           xFract="0.64872028"
                           y3="3.25896"
                           yFract="0.3686926"
                           z3="3.08257"
                           zFract="0.37253732"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48227"
                           xFract="0.84648403"
                           y3="4.35152"
                           yFract="0.49229608"
                           z3="4.19492"
                           zFract="0.50696797"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.70137"
                           xFract="0.64500728"
                           y3="2.93027"
                           yFract="0.33150725"
                           z3="5.59649"
                           zFract="0.67635168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45681"
                           xFract="0.84360369"
                           y3="4.42888"
                           yFract="0.50104797"
                           z3="6.6975"
                           zFract="0.80941186"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08496"
                           xFract="0.68840358"
                           y3="5.85858"
                           yFract="0.66279276"
                           z3="0.04459"
                           zFract="0.00538883"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.64318"
                           xFract="0.8646881"
                           y3="7.17957"
                           yFract="0.81223898"
                           z3="1.47815"
                           zFract="0.17863862"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87499"
                           xFract="0.66464926"
                           y3="5.6415"
                           yFract="0.63823407"
                           z3="2.8028"
                           zFract="0.33872632"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.72072"
                           xFract="0.87346035"
                           y3="7.22045"
                           yFract="0.81686382"
                           z3="3.94883"
                           zFract="0.4772273"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.16312"
                           xFract="0.69724598"
                           y3="6.20809"
                           yFract="0.70233352"
                           z3="5.38503"
                           zFract="0.65079614"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.27999"
                           xFract="0.82359969"
                           y3="7.36157"
                           yFract="0.832829"
                           z3="7.10312"
                           zFract="0.85843218"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s26;s27;s6s10s12s22s25s28;s25s28s29;s8s13s14s26;s21s31;s8s10s14s15s16s26s28;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s3s9;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s38s40s44;s9s40s45;s22s24s28s30s40s42s43s45s46;s43s46s47;s32s44;s37s39s49;s26s28s32s34s44s45s46;s39s41s50s51;s34s36s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.929">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74892"
                           xFract="0.98978265"
                           y3="0.03708"
                           yFract="0.00419493"
                           z3="0.02781"
                           zFract="0.00336092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.60802"
                           xFract="0.18191849"
                           y3="1.48574"
                           yFract="0.16808471"
                           z3="1.38225"
                           zFract="0.16704883"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53298"
                           xFract="0.96535293"
                           y3="0.31878"
                           yFract="0.03606421"
                           z3="2.54977"
                           zFract="0.30814693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47725"
                           xFract="0.16712422"
                           y3="1.23725"
                           yFract="0.13997254"
                           z3="3.99992"
                           zFract="0.48340167"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63528"
                           xFract="0.97692634"
                           y3="0.12809"
                           yFract="0.01449108"
                           z3="5.40337"
                           zFract="0.65301258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40211"
                           xFract="0.15862348"
                           y3="1.21694"
                           yFract="0.13767483"
                           z3="6.83382"
                           zFract="0.82588651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07803"
                           xFract="0.00882769"
                           y3="2.75296"
                           yFract="0.31144782"
                           z3="8.1226"
                           zFract="0.98163923"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68648"
                           xFract="0.19079482"
                           y3="4.27168"
                           yFract="0.48326362"
                           z3="1.19919"
                           zFract="0.14492551"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.81753"
                           xFract="0.99754464"
                           y3="2.84331"
                           yFract="0.32166929"
                           z3="2.63228"
                           zFract="0.3181185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44387"
                           xFract="0.16334787"
                           y3="4.5362"
                           yFract="0.51318929"
                           z3="4.34416"
                           zFract="0.52500405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05423"
                           xFract="0.00613515"
                           y3="2.6855"
                           yFract="0.30381594"
                           z3="5.4428"
                           zFract="0.65777781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46632"
                           xFract="0.16588769"
                           y3="4.38302"
                           yFract="0.49585974"
                           z3="6.90901"
                           zFract="0.83497344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17578"
                           xFract="0.01988634"
                           y3="5.85615"
                           yFract="0.66251785"
                           z3="0.1736"
                           zFract="0.02098005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33986"
                           xFract="0.15158102"
                           y3="7.63872"
                           yFract="0.86418353"
                           z3="1.63086"
                           zFract="0.19709405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25485"
                           xFract="0.02883169"
                           y3="5.71778"
                           yFract="0.64686378"
                           z3="2.68251"
                           zFract="0.32418894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3423"
                           xFract="0.15185706"
                           y3="7.55342"
                           yFract="0.85453337"
                           z3="4.12802"
                           zFract="0.49888292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21968"
                           xFract="0.02485283"
                           y3="6.1218"
                           yFract="0.69257136"
                           z3="5.65251"
                           zFract="0.68312185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47178"
                           xFract="0.16650539"
                           y3="7.56664"
                           yFract="0.85602898"
                           z3="6.93496"
                           zFract="0.83810957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.07092"
                           xFract="0.34741926"
                           y3="0.00137"
                           yFract="0.00015499"
                           z3="0.11257"
                           zFract="0.0136044"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.38362"
                           xFract="0.49592762"
                           y3="1.52763"
                           yFract="0.17282381"
                           z3="1.64549"
                           zFract="0.19886213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99277"
                           xFract="0.338578"
                           y3="8.64739"
                           yFract="0.97829636"
                           z3="2.70472"
                           zFract="0.32687308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52079"
                           xFract="0.51144593"
                           y3="1.36948"
                           yFract="0.15493199"
                           z3="4.22945"
                           zFract="0.51114102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9655"
                           xFract="0.33549289"
                           y3="8.66472"
                           yFract="0.98025694"
                           z3="5.34299"
                           zFract="0.64571548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.70872"
                           xFract="0.53270682"
                           y3="1.10779"
                           yFract="0.12532648"
                           z3="6.89674"
                           zFract="0.83349058"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11179"
                           xFract="0.35204297"
                           y3="2.70062"
                           yFract="0.30552649"
                           z3="8.0562"
                           zFract="0.9736146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09536"
                           xFract="0.46331619"
                           y3="4.5086"
                           yFract="0.51006685"
                           z3="1.30834"
                           zFract="0.1581166"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.89725"
                           xFract="0.32777163"
                           y3="2.98452"
                           yFract="0.33764466"
                           z3="2.85712"
                           zFract="0.34529105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32316"
                           xFract="0.48908766"
                           y3="4.54057"
                           yFract="0.51368368"
                           z3="4.35127"
                           zFract="0.52586331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.87278"
                           xFract="0.32500329"
                           y3="2.96292"
                           yFract="0.33520101"
                           z3="5.60486"
                           zFract="0.67736322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21343"
                           xFract="0.47667368"
                           y3="4.80436"
                           yFract="0.54352677"
                           z3="6.7765"
                           zFract="0.81895923"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68246"
                           xFract="0.30347201"
                           y3="6.09844"
                           yFract="0.6899286"
                           z3="0.03357"
                           zFract="0.00405703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.49371"
                           xFract="0.50838232"
                           y3="7.21913"
                           yFract="0.81671448"
                           z3="1.33888"
                           zFract="0.16180744"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.78332"
                           xFract="0.31488251"
                           y3="5.83356"
                           yFract="0.6599622"
                           z3="2.94514"
                           zFract="0.35592852"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5062"
                           xFract="0.50979533"
                           y3="7.26008"
                           yFract="0.82134724"
                           z3="3.91337"
                           zFract="0.47294186"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71505"
                           xFract="0.30715899"
                           y3="6.09015"
                           yFract="0.68899074"
                           z3="5.46025"
                           zFract="0.65988669"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3931"
                           xFract="0.49700011"
                           y3="7.39175"
                           yFract="0.83624332"
                           z3="6.90192"
                           zFract="0.83411659"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96876"
                           xFract="0.67525765"
                           y3="8.5923"
                           yFract="0.97206392"
                           z3="0.26542"
                           zFract="0.03207676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0297"
                           xFract="0.79528389"
                           y3="1.78487"
                           yFract="0.20192588"
                           z3="1.26888"
                           zFract="0.15334774"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.10114"
                           xFract="0.69023406"
                           y3="8.73984"
                           yFract="0.98875542"
                           z3="2.79953"
                           zFract="0.33833113"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.12738"
                           xFract="0.80633462"
                           y3="1.77559"
                           yFract="0.20087601"
                           z3="4.09728"
                           zFract="0.4951679"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21266"
                           xFract="0.70285054"
                           y3="8.68191"
                           yFract="0.98220168"
                           z3="5.33209"
                           zFract="0.64439819"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.2481"
                           xFract="0.81999191"
                           y3="1.36103"
                           yFract="0.15397602"
                           z3="6.95453"
                           zFract="0.84047466"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.60547"
                           xFract="0.63415793"
                           y3="3.31442"
                           yFract="0.3749669"
                           z3="8.01669"
                           zFract="0.96883971"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34848"
                           xFract="0.8313481"
                           y3="4.3321"
                           yFract="0.49009906"
                           z3="1.37478"
                           zFract="0.16614606"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.74495"
                           xFract="0.64993758"
                           y3="3.25731"
                           yFract="0.36850593"
                           z3="3.09659"
                           zFract="0.37423168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48234"
                           xFract="0.84649195"
                           y3="4.35408"
                           yFract="0.4925857"
                           z3="4.19763"
                           zFract="0.50729548"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.68729"
                           xFract="0.64341439"
                           y3="2.94541"
                           yFract="0.33322007"
                           z3="5.60087"
                           zFract="0.67688101"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4557"
                           xFract="0.84347811"
                           y3="4.42061"
                           yFract="0.50011237"
                           z3="6.70762"
                           zFract="0.81063489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09098"
                           xFract="0.68908464"
                           y3="5.86973"
                           yFract="0.66405419"
                           z3="0.03414"
                           zFract="0.00412592"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.63649"
                           xFract="0.86393124"
                           y3="7.1913"
                           yFract="0.81356602"
                           z3="1.48044"
                           zFract="0.17891537"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87131"
                           xFract="0.66423293"
                           y3="5.63191"
                           yFract="0.63714914"
                           z3="2.80584"
                           zFract="0.33909372"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.70488"
                           xFract="0.87166834"
                           y3="7.21476"
                           yFract="0.81622009"
                           z3="3.9473"
                           zFract="0.47704239"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15873"
                           xFract="0.69674933"
                           y3="6.20882"
                           yFract="0.70241611"
                           z3="5.39534"
                           zFract="0.65204213"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2801"
                           xFract="0.82361214"
                           y3="7.33883"
                           yFract="0.83025638"
                           z3="7.09666"
                           zFract="0.85765147"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s7s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s2;s19;s14s16;s20;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s6s10s12s22s25s28;s28s29;s8s13s14s26;s21s31;s8s10s14s15s16s26s28;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s3s9s20;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s38s40s44;s9s40s45;s22s24s28s30s40s42s43s45s46;s43s46s47;s32s44;s37s39s49;s26s28s32s34s44s45s46;s39s41s50s51;s34s36s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.930">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.73647"
                           xFract="0.98837416"
                           y3="0.02296"
                           yFract="0.00259751"
                           z3="0.0126"
                           zFract="0.00152275"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6215"
                           xFract="0.18344351"
                           y3="1.49402"
                           yFract="0.16902144"
                           z3="1.3715"
                           zFract="0.16574966"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.53802"
                           xFract="0.96592312"
                           y3="0.31447"
                           yFract="0.03557661"
                           z3="2.54184"
                           zFract="0.30718857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48167"
                           xFract="0.16762426"
                           y3="1.24361"
                           yFract="0.14069206"
                           z3="4.00643"
                           zFract="0.48418842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62482"
                           xFract="0.97574298"
                           y3="0.12776"
                           yFract="0.01445374"
                           z3="5.39195"
                           zFract="0.65163244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.3984"
                           xFract="0.15820376"
                           y3="1.21915"
                           yFract="0.13792486"
                           z3="6.84034"
                           zFract="0.82667448"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06655"
                           xFract="0.00752893"
                           y3="2.74908"
                           yFract="0.31100887"
                           z3="8.14023"
                           zFract="0.98376987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68905"
                           xFract="0.19108557"
                           y3="4.27851"
                           yFract="0.48403631"
                           z3="1.19421"
                           zFract="0.14432366"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.8234"
                           xFract="0.99820872"
                           y3="2.85206"
                           yFract="0.3226592"
                           z3="2.63423"
                           zFract="0.31835416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.44192"
                           xFract="0.16312727"
                           y3="4.54135"
                           yFract="0.51377192"
                           z3="4.36131"
                           zFract="0.52707667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05488"
                           xFract="0.00620868"
                           y3="2.68718"
                           yFract="0.304006"
                           z3="5.45043"
                           zFract="0.65869991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45388"
                           xFract="0.16448033"
                           y3="4.36374"
                           yFract="0.49367855"
                           z3="6.90309"
                           zFract="0.83425799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18148"
                           xFract="0.02053119"
                           y3="5.86149"
                           yFract="0.66312198"
                           z3="0.17689"
                           zFract="0.02137766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34534"
                           xFract="0.15220098"
                           y3="7.64286"
                           yFract="0.8646519"
                           z3="1.62031"
                           zFract="0.19581906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25292"
                           xFract="0.02861334"
                           y3="5.71865"
                           yFract="0.64696221"
                           z3="2.68329"
                           zFract="0.3242832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33786"
                           xFract="0.15135475"
                           y3="7.55475"
                           yFract="0.85468384"
                           z3="4.1281"
                           zFract="0.49889258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23241"
                           xFract="0.026293"
                           y3="6.14057"
                           yFract="0.69469485"
                           z3="5.64199"
                           zFract="0.68185048"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47689"
                           xFract="0.16708349"
                           y3="7.57322"
                           yFract="0.85677338"
                           z3="6.92964"
                           zFract="0.83746663"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0567"
                           xFract="0.34581053"
                           y3="8.83768"
                           yFract="0.99982425"
                           z3="0.12403"
                           zFract="0.01498938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.39425"
                           xFract="0.49713021"
                           y3="1.52069"
                           yFract="0.17203867"
                           z3="1.6488"
                           zFract="0.19926215"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99814"
                           xFract="0.33918552"
                           y3="8.64553"
                           yFract="0.97808594"
                           z3="2.69673"
                           zFract="0.32590746"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52129"
                           xFract="0.5115025"
                           y3="1.38277"
                           yFract="0.15643551"
                           z3="4.22266"
                           zFract="0.51032043"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.97248"
                           xFract="0.33628255"
                           y3="8.66815"
                           yFract="0.98064498"
                           z3="5.35193"
                           zFract="0.64679591"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.68913"
                           xFract="0.53049057"
                           y3="1.1015"
                           yFract="0.12461488"
                           z3="6.89736"
                           zFract="0.8335655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1108"
                           xFract="0.35193097"
                           y3="2.69648"
                           yFract="0.30505813"
                           z3="8.05399"
                           zFract="0.97334752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09841"
                           xFract="0.46366124"
                           y3="4.48778"
                           yFract="0.50771144"
                           z3="1.32264"
                           zFract="0.15984479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.90726"
                           xFract="0.32890408"
                           y3="2.97731"
                           yFract="0.33682898"
                           z3="2.85707"
                           zFract="0.34528501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33427"
                           xFract="0.49034455"
                           y3="4.54095"
                           yFract="0.51372667"
                           z3="4.3477"
                           zFract="0.52543187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88047"
                           xFract="0.32587328"
                           y3="2.97677"
                           yFract="0.33676789"
                           z3="5.58903"
                           zFract="0.67545012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20951"
                           xFract="0.47623021"
                           y3="4.81353"
                           yFract="0.54456419"
                           z3="6.76989"
                           zFract="0.81816039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69026"
                           xFract="0.30435444"
                           y3="6.10618"
                           yFract="0.69080424"
                           z3="0.02561"
                           zFract="0.00309504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4871"
                           xFract="0.50763451"
                           y3="7.21704"
                           yFract="0.81647804"
                           z3="1.32512"
                           zFract="0.16014451"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77663"
                           xFract="0.31412565"
                           y3="5.83803"
                           yFract="0.6604679"
                           z3="2.96034"
                           zFract="0.35776548"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.51655"
                           xFract="0.51096625"
                           y3="7.24456"
                           yFract="0.81959143"
                           z3="3.92433"
                           zFract="0.4742664"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.72663"
                           xFract="0.30846905"
                           y3="6.0775"
                           yFract="0.68755962"
                           z3="5.4600"
                           zFract="0.65985647"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39989"
                           xFract="0.49776827"
                           y3="7.38042"
                           yFract="0.83496154"
                           z3="6.89145"
                           zFract="0.83285126"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.96376"
                           xFract="0.67469199"
                           y3="8.59387"
                           yFract="0.97224154"
                           z3="0.25708"
                           zFract="0.03106885"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.01193"
                           xFract="0.79327353"
                           y3="1.79474"
                           yFract="0.20304249"
                           z3="1.26786"
                           zFract="0.15322447"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.11163"
                           xFract="0.69142081"
                           y3="8.74161"
                           yFract="0.98895566"
                           z3="2.81078"
                           zFract="0.33969073"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.14284"
                           xFract="0.80808364"
                           y3="1.77296"
                           yFract="0.20057848"
                           z3="4.08847"
                           zFract="0.49410319"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22593"
                           xFract="0.7043518"
                           y3="8.67452"
                           yFract="0.98136564"
                           z3="5.32201"
                           zFract="0.64317999"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23783"
                           xFract="0.81883005"
                           y3="1.36444"
                           yFract="0.1543618"
                           z3="6.97074"
                           zFract="0.84243368"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5959"
                           xFract="0.63307525"
                           y3="3.31601"
                           yFract="0.37514678"
                           z3="8.01227"
                           zFract="0.96830554"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34005"
                           xFract="0.8303944"
                           y3="4.33569"
                           yFract="0.4905052"
                           z3="1.38586"
                           zFract="0.16748511"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.75461"
                           xFract="0.65103043"
                           y3="3.25478"
                           yFract="0.36821971"
                           z3="3.10793"
                           zFract="0.37560215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48344"
                           xFract="0.84661639"
                           y3="4.35743"
                           yFract="0.49296469"
                           z3="4.20076"
                           zFract="0.50767375"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.67347"
                           xFract="0.6418509"
                           y3="2.96141"
                           yFract="0.33503018"
                           z3="5.60588"
                           zFract="0.67748649"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45498"
                           xFract="0.84339666"
                           y3="4.41238"
                           yFract="0.49918129"
                           z3="6.71832"
                           zFract="0.81192801"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09542"
                           xFract="0.68958694"
                           y3="5.87977"
                           yFract="0.66519003"
                           z3="0.02397"
                           zFract="0.00289684"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.62833"
                           xFract="0.86300809"
                           y3="7.20314"
                           yFract="0.8149055"
                           z3="1.48275"
                           zFract="0.17919454"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8681"
                           xFract="0.66386978"
                           y3="5.62347"
                           yFract="0.6361943"
                           z3="2.80819"
                           zFract="0.33937772"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.68863"
                           xFract="0.86982995"
                           y3="7.20919"
                           yFract="0.81558995"
                           z3="3.94543"
                           zFract="0.4768164"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.15317"
                           xFract="0.69612031"
                           y3="6.20775"
                           yFract="0.70229506"
                           z3="5.40587"
                           zFract="0.65331471"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28243"
                           xFract="0.82387574"
                           y3="7.31672"
                           yFract="0.82775503"
                           z3="7.0892"
                           zFract="0.85674991"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;;s3;;s4s6s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s6s10s12s22s25s28;s28s29;s8s13s14s26;s19s21s31;s8s10s14s15s16s26s28;s21s23s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s3s9s20;s32s34s37;s3s5s9s22;s34s39;s5s24;s24s25s30;s9s38;s20s22s28s38s40s44;s9s40s45;s22s24s28s30s40s42s43s45s46;s43s46s47;s32s44;s37s39s49;s26s28s32s34s44s45s46;s39s41s50s51;s28s34s36s41s46s48s51s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.931">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.72392"
                           xFract="0.98695436"
                           y3="0.00926"
                           yFract="0.0010476"
                           z3="8.27262"
                           zFract="0.99976957"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.63472"
                           xFract="0.18493911"
                           y3="1.50218"
                           yFract="0.1699446"
                           z3="1.36069"
                           zFract="0.16444324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54338"
                           xFract="0.96652951"
                           y3="0.31062"
                           yFract="0.03514106"
                           z3="2.53467"
                           zFract="0.30632205"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48639"
                           xFract="0.16815825"
                           y3="1.25088"
                           yFract="0.14151453"
                           z3="4.0130"
                           zFract="0.48498242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61461"
                           xFract="0.9745879"
                           y3="0.12696"
                           yFract="0.01436324"
                           z3="5.38084"
                           zFract="0.65028976"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39607"
                           xFract="0.15794017"
                           y3="1.22177"
                           yFract="0.13822126"
                           z3="6.84668"
                           zFract="0.82744068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05463"
                           xFract="0.0061804"
                           y3="2.74589"
                           yFract="0.31064798"
                           z3="8.1585"
                           zFract="0.98597785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69074"
                           xFract="0.19127677"
                           y3="4.28437"
                           yFract="0.48469927"
                           z3="1.18964"
                           zFract="0.14377137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83008"
                           xFract="0.99896445"
                           y3="2.86141"
                           yFract="0.32371698"
                           z3="2.63655"
                           zFract="0.31863454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43898"
                           xFract="0.16279466"
                           y3="4.54398"
                           yFract="0.51406946"
                           z3="4.37791"
                           zFract="0.52908283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05578"
                           xFract="0.0063105"
                           y3="2.68966"
                           yFract="0.30428657"
                           z3="5.45843"
                           zFract="0.65966674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44133"
                           xFract="0.16306052"
                           y3="4.34458"
                           yFract="0.49151094"
                           z3="6.89742"
                           zFract="0.83357275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18679"
                           xFract="0.02113192"
                           y3="5.86662"
                           yFract="0.66370234"
                           z3="0.17878"
                           zFract="0.02160607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35008"
                           xFract="0.15273723"
                           y3="7.64577"
                           yFract="0.86498111"
                           z3="1.60814"
                           zFract="0.19434828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.25074"
                           xFract="0.02836671"
                           y3="5.71875"
                           yFract="0.64697352"
                           z3="2.68406"
                           zFract="0.32437626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.33288"
                           xFract="0.15079136"
                           y3="7.55604"
                           yFract="0.85482978"
                           z3="4.12708"
                           zFract="0.49876931"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2430"
                           xFract="0.02749107"
                           y3="6.15815"
                           yFract="0.69668371"
                           z3="5.63193"
                           zFract="0.6806347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48173"
                           xFract="0.16763105"
                           y3="7.58063"
                           yFract="0.85761169"
                           z3="6.9248"
                           zFract="0.83688171"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0425"
                           xFract="0.34420405"
                           y3="8.83472"
                           yFract="0.99948938"
                           z3="0.13518"
                           zFract="0.01633689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40586"
                           xFract="0.49844367"
                           y3="1.51383"
                           yFract="0.17126259"
                           z3="1.65132"
                           zFract="0.1995667"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00514"
                           xFract="0.33997744"
                           y3="8.64499"
                           yFract="0.97802485"
                           z3="2.68968"
                           zFract="0.32505545"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52118"
                           xFract="0.51149005"
                           y3="1.39565"
                           yFract="0.15789265"
                           z3="4.21547"
                           zFract="0.5094515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98045"
                           xFract="0.33718421"
                           y3="8.67246"
                           yFract="0.98113258"
                           z3="5.36151"
                           zFract="0.64795368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.6691"
                           xFract="0.52822453"
                           y3="1.09558"
                           yFract="0.12394514"
                           z3="6.89773"
                           zFract="0.83361022"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10978"
                           xFract="0.35181557"
                           y3="2.69257"
                           yFract="0.30461578"
                           z3="8.05187"
                           zFract="0.97309131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1027"
                           xFract="0.46414658"
                           y3="4.46717"
                           yFract="0.50537979"
                           z3="1.33688"
                           zFract="0.16156574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.91724"
                           xFract="0.33003314"
                           y3="2.97031"
                           yFract="0.33603706"
                           z3="2.85809"
                           zFract="0.34540828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34455"
                           xFract="0.49150755"
                           y3="4.54213"
                           yFract="0.51386017"
                           z3="4.34435"
                           zFract="0.52502701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.88869"
                           xFract="0.32680322"
                           y3="2.9892"
                           yFract="0.33817412"
                           z3="5.57268"
                           zFract="0.67347417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2061"
                           xFract="0.47584443"
                           y3="4.82241"
                           yFract="0.5455688"
                           z3="6.76409"
                           zFract="0.81745945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69872"
                           xFract="0.30531154"
                           y3="6.11404"
                           yFract="0.69169346"
                           z3="0.01781"
                           zFract="0.00215239"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47983"
                           xFract="0.50681204"
                           y3="7.21397"
                           yFract="0.81613072"
                           z3="1.31244"
                           zFract="0.15861209"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.77034"
                           xFract="0.31341405"
                           y3="5.8432"
                           yFract="0.66105279"
                           z3="2.97392"
                           zFract="0.35940666"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.52674"
                           xFract="0.51211907"
                           y3="7.22939"
                           yFract="0.81787521"
                           z3="3.93629"
                           zFract="0.4757118"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73919"
                           xFract="0.30988999"
                           y3="6.06583"
                           yFract="0.68623937"
                           z3="5.46039"
                           zFract="0.65990361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40729"
                           xFract="0.49860545"
                           y3="7.36885"
                           yFract="0.8336526"
                           z3="6.88094"
                           zFract="0.8315811"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95887"
                           xFract="0.67413877"
                           y3="8.59685"
                           yFract="0.97257867"
                           z3="0.24866"
                           zFract="0.03005127"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.99386"
                           xFract="0.79122924"
                           y3="1.80465"
                           yFract="0.20416363"
                           z3="1.26681"
                           zFract="0.15309758"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.12131"
                           xFract="0.69251593"
                           y3="8.74355"
                           yFract="0.98917514"
                           z3="2.8214"
                           zFract="0.34097419"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.15917"
                           xFract="0.80993109"
                           y3="1.76902"
                           yFract="0.20013274"
                           z3="4.07993"
                           zFract="0.4930711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23779"
                           xFract="0.70569354"
                           y3="8.66714"
                           yFract="0.98053072"
                           z3="5.31208"
                           zFract="0.64197992"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22688"
                           xFract="0.81759125"
                           y3="1.36879"
                           yFract="0.15485392"
                           z3="6.98688"
                           zFract="0.84438425"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58699"
                           xFract="0.63206725"
                           y3="3.31667"
                           yFract="0.37522145"
                           z3="8.00879"
                           zFract="0.96788497"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33207"
                           xFract="0.82949161"
                           y3="4.33894"
                           yFract="0.49087288"
                           z3="1.39654"
                           zFract="0.16877582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.76316"
                           xFract="0.65199771"
                           y3="3.25131"
                           yFract="0.36782714"
                           z3="3.11651"
                           zFract="0.37663907"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.4856"
                           xFract="0.84686076"
                           y3="4.36156"
                           yFract="0.49343192"
                           z3="4.20439"
                           zFract="0.50811245"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.66005"
                           xFract="0.64033267"
                           y3="2.97801"
                           yFract="0.33690817"
                           z3="5.61146"
                           zFract="0.67816084"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45469"
                           xFract="0.84336385"
                           y3="4.40425"
                           yFract="0.49826153"
                           z3="6.72954"
                           zFract="0.81328398"/>
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                           id="a49"
                           x3="6.09815"
                           xFract="0.68989579"
                           y3="5.88847"
                           yFract="0.66617428"
                           z3="0.01429"
                           zFract="0.00172699"/>
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                           id="a50"
                           x3="7.61879"
                           xFract="0.86192881"
                           y3="7.21491"
                           yFract="0.81623706"
                           z3="1.48501"
                           zFract="0.17946767"/>
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                           id="a51"
                           x3="5.86537"
                           xFract="0.66356093"
                           y3="5.6163"
                           yFract="0.63538315"
                           z3="2.80981"
                           zFract="0.3395735"/>
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                           id="a52"
                           x3="7.67212"
                           xFract="0.86796214"
                           y3="7.20368"
                           yFract="0.81496659"
                           z3="3.94322"
                           zFract="0.47654931"/>
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                           id="a53"
                           x3="6.14648"
                           xFract="0.69536346"
                           y3="6.20472"
                           yFract="0.70195227"
                           z3="5.41651"
                           zFract="0.65460058"/>
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                           id="a54"
                           x3="7.28711"
                           xFract="0.82440519"
                           y3="7.29553"
                           yFract="0.82535776"
                           z3="7.08075"
                           zFract="0.85572871"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.932">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71134"
                           xFract="0.98553115"
                           y3="8.83526"
                           yFract="0.99955047"
                           z3="8.25889"
                           zFract="0.99811026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64752"
                           xFract="0.1863872"
                           y3="1.5102"
                           yFract="0.17085192"
                           z3="1.34998"
                           zFract="0.16314891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.54911"
                           xFract="0.96717775"
                           y3="0.30737"
                           yFract="0.03477338"
                           z3="2.52825"
                           zFract="0.30554618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.4914"
                           xFract="0.16872504"
                           y3="1.25899"
                           yFract="0.14243203"
                           z3="4.0196"
                           zFract="0.48578005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60478"
                           xFract="0.97347581"
                           y3="0.12577"
                           yFract="0.01422861"
                           z3="5.37015"
                           zFract="0.64899785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39505"
                           xFract="0.15782477"
                           y3="1.2248"
                           yFract="0.13856405"
                           z3="6.85279"
                           zFract="0.82817909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04231"
                           xFract="0.00478661"
                           y3="2.74339"
                           yFract="0.31036515"
                           z3="8.17733"
                           zFract="0.98825351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69164"
                           xFract="0.19137859"
                           y3="4.28927"
                           yFract="0.48525361"
                           z3="1.18554"
                           zFract="0.14327587"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.83756"
                           xFract="0.99981067"
                           y3="2.87128"
                           yFract="0.3248336"
                           z3="2.63919"
                           zFract="0.31895359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43498"
                           xFract="0.16234213"
                           y3="4.54407"
                           yFract="0.51407964"
                           z3="4.39374"
                           zFract="0.53099593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05687"
                           xFract="0.00643382"
                           y3="2.69288"
                           yFract="0.30465085"
                           z3="5.46675"
                           zFract="0.66067223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4287"
                           xFract="0.16163166"
                           y3="4.32568"
                           yFract="0.48937275"
                           z3="6.89209"
                           zFract="0.83292861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19168"
                           xFract="0.02168514"
                           y3="5.87157"
                           yFract="0.66426235"
                           z3="0.17931"
                           zFract="0.02167012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35403"
                           xFract="0.1531841"
                           y3="7.64742"
                           yFract="0.86516778"
                           z3="1.59448"
                           zFract="0.19269743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24834"
                           xFract="0.0280952"
                           y3="5.71811"
                           yFract="0.64690111"
                           z3="2.6848"
                           zFract="0.32446569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.32754"
                           xFract="0.15018723"
                           y3="7.55746"
                           yFract="0.85499042"
                           z3="4.12491"
                           zFract="0.49850706"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25132"
                           xFract="0.02843233"
                           y3="6.17437"
                           yFract="0.69851871"
                           z3="5.62249"
                           zFract="0.67949385"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48632"
                           xFract="0.16815033"
                           y3="7.58879"
                           yFract="0.85853485"
                           z3="6.92045"
                           zFract="0.836356"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02848"
                           xFract="0.34261794"
                           y3="8.83168"
                           yFract="0.99914546"
                           z3="0.14586"
                           zFract="0.01762759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.41841"
                           xFract="0.49986348"
                           y3="1.50708"
                           yFract="0.17049895"
                           z3="1.65302"
                           zFract="0.19977215"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0137"
                           xFract="0.34094585"
                           y3="8.64569"
                           yFract="0.97810404"
                           z3="2.68376"
                           zFract="0.32434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52048"
                           xFract="0.51141086"
                           y3="1.40802"
                           yFract="0.15929209"
                           z3="4.2080"
                           zFract="0.50854873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98931"
                           xFract="0.33818656"
                           y3="8.6776"
                           yFract="0.98171408"
                           z3="5.37155"
                           zFract="0.64916704"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.64876"
                           xFract="0.52592343"
                           y3="1.09006"
                           yFract="0.12332065"
                           z3="6.89777"
                           zFract="0.83361505"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10877"
                           xFract="0.35170131"
                           y3="2.68897"
                           yFract="0.3042085"
                           z3="8.04981"
                           zFract="0.97284235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10817"
                           xFract="0.46476541"
                           y3="4.44691"
                           yFract="0.50308774"
                           z3="1.3510"
                           zFract="0.16327218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.92711"
                           xFract="0.33114975"
                           y3="2.96356"
                           yFract="0.33527341"
                           z3="2.86015"
                           zFract="0.34565723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35392"
                           xFract="0.4925676"
                           y3="4.54417"
                           yFract="0.51409096"
                           z3="4.34115"
                           zFract="0.52464028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.89742"
                           xFract="0.32779087"
                           y3="3.00013"
                           yFract="0.33941065"
                           z3="5.55596"
                           zFract="0.67145351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20329"
                           xFract="0.47552653"
                           y3="4.83085"
                           yFract="0.54652363"
                           z3="6.75925"
                           zFract="0.81687452"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70777"
                           xFract="0.30633539"
                           y3="6.12185"
                           yFract="0.69257702"
                           z3="0.01018"
                           zFract="0.00123028"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.47203"
                           xFract="0.50592961"
                           y3="7.20994"
                           yFract="0.8156748"
                           z3="1.30098"
                           zFract="0.15722712"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.76446"
                           xFract="0.31274884"
                           y3="5.8490"
                           yFract="0.66170896"
                           z3="2.98577"
                           zFract="0.36083877"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.53666"
                           xFract="0.51324133"
                           y3="7.21477"
                           yFract="0.81622123"
                           z3="3.94911"
                           zFract="0.47726114"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.75253"
                           xFract="0.31139917"
                           y3="6.05539"
                           yFract="0.68505827"
                           z3="5.4614"
                           zFract="0.66002567"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41524"
                           xFract="0.49950485"
                           y3="7.35718"
                           yFract="0.83233235"
                           z3="6.87047"
                           zFract="0.83031577"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.95413"
                           xFract="0.67360252"
                           y3="8.60114"
                           yFract="0.97306401"
                           z3="0.24014"
                           zFract="0.0290216"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97557"
                           xFract="0.78916006"
                           y3="1.81451"
                           yFract="0.20527911"
                           z3="1.26579"
                           zFract="0.15297431"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13003"
                           xFract="0.69350244"
                           y3="8.74565"
                           yFract="0.98941271"
                           z3="2.83126"
                           zFract="0.3421658"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17626"
                           xFract="0.81186451"
                           y3="1.76387"
                           yFract="0.19955011"
                           z3="4.07179"
                           zFract="0.49208736"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24809"
                           xFract="0.7068588"
                           y3="8.65992"
                           yFract="0.97971391"
                           z3="5.30246"
                           zFract="0.64081732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21524"
                           xFract="0.8162744"
                           y3="1.37405"
                           yFract="0.155449"
                           z3="7.00276"
                           zFract="0.84630339"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57875"
                           xFract="0.63113504"
                           y3="3.31641"
                           yFract="0.37519203"
                           z3="8.00626"
                           zFract="0.96757921"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32457"
                           xFract="0.82864312"
                           y3="4.34188"
                           yFract="0.49120549"
                           z3="1.40672"
                           zFract="0.1700061"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.7706"
                           xFract="0.65283941"
                           y3="3.24689"
                           yFract="0.3673271"
                           z3="3.12229"
                           zFract="0.3773376"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.48886"
                           xFract="0.84722957"
                           y3="4.36649"
                           yFract="0.49398967"
                           z3="4.20857"
                           zFract="0.50861761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64719"
                           xFract="0.63887779"
                           y3="2.99498"
                           yFract="0.33882802"
                           z3="5.61754"
                           zFract="0.67889563"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4549"
                           xFract="0.84338761"
                           y3="4.39628"
                           yFract="0.49735987"
                           z3="6.74121"
                           zFract="0.81469433"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09905"
                           xFract="0.68999761"
                           y3="5.89563"
                           yFract="0.6669843"
                           z3="0.0053"
                           zFract="0.00064052"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60794"
                           xFract="0.86070133"
                           y3="7.22642"
                           yFract="0.81753921"
                           z3="1.48716"
                           zFract="0.1797275"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86311"
                           xFract="0.66330525"
                           y3="5.61046"
                           yFract="0.63472246"
                           z3="2.81061"
                           zFract="0.33967018"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.65548"
                           xFract="0.86607962"
                           y3="7.19814"
                           yFract="0.81433984"
                           z3="3.94063"
                           zFract="0.4762363"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.13868"
                           xFract="0.69448103"
                           y3="6.19958"
                           yFract="0.70137077"
                           z3="5.42719"
                           zFract="0.65589129"/>
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                           id="a54"
                           x3="7.29424"
                           xFract="0.82521182"
                           y3="7.27556"
                           yFract="0.82309852"
                           z3="7.07135"
                           zFract="0.85459269"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
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                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a45" order="S"/>
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                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.933">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           x3="8.6988"
                           xFract="0.98411248"
                           y3="8.82256"
                           yFract="0.99811369"
                           z3="8.24597"
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                           x3="1.65972"
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                           y3="1.51808"
                           yFract="0.1717434"
                           z3="1.33951"
                           zFract="0.16188358"/>
                     <atom elementType="Cu"
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                           x3="8.55527"
                           xFract="0.96787465"
                           y3="0.3048"
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                           z3="2.52257"
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                     <atom elementType="Cu"
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                           y3="1.26783"
                           yFract="0.14343212"
                           z3="4.02619"
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                     <atom elementType="Cu"
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                           x3="8.59549"
                           xFract="0.97242481"
                           y3="0.1243"
                           yFract="0.01406231"
                           z3="5.3600"
                           zFract="0.64777119"/>
                     <atom elementType="Cu"
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                           x3="1.39527"
                           xFract="0.15784966"
                           y3="1.22826"
                           yFract="0.13895549"
                           z3="6.85863"
                           zFract="0.82888487"/>
                     <atom elementType="Cu"
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                           x3="0.02965"
                           xFract="0.00335436"
                           y3="2.74155"
                           yFract="0.31015698"
                           z3="8.19669"
                           zFract="0.99059322"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69183"
                           xFract="0.19140008"
                           y3="4.2932"
                           yFract="0.48569822"
                           z3="1.18191"
                           zFract="0.14283717"/>
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                           x3="0.00663"
                           xFract="0.00075007"
                           y3="2.88161"
                           yFract="0.32600225"
                           z3="2.6421"
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                     <atom elementType="Cu"
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                           x3="1.42987"
                           xFract="0.16176403"
                           y3="4.54165"
                           yFract="0.51380586"
                           z3="4.4086"
                           zFract="0.5327918"/>
                     <atom elementType="Cu"
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                           x3="0.05807"
                           xFract="0.00656957"
                           y3="2.69676"
                           yFract="0.3050898"
                           z3="5.47539"
                           zFract="0.6617164"/>
                     <atom elementType="Cu"
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                           x3="1.41601"
                           xFract="0.16019602"
                           y3="4.30712"
                           yFract="0.48727302"
                           z3="6.88722"
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                           y3="5.87635"
                           yFract="0.66480312"
                           z3="0.17852"
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                           y3="7.64779"
                           yFract="0.86520964"
                           z3="1.57945"
                           zFract="0.19088101"/>
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                           xFract="0.02780105"
                           y3="5.71681"
                           yFract="0.64675404"
                           z3="2.68551"
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                           zFract="0.49809858"/>
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                           y3="7.59763"
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                           zFract="0.8358883"/>
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                           x3="3.01483"
                           xFract="0.34107369"
                           y3="8.82853"
                           yFract="0.99878909"
                           z3="0.15591"
                           zFract="0.01884217"/>
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                           xFract="0.50138058"
                           y3="1.50047"
                           yFract="0.16975114"
                           z3="1.65384"
                           zFract="0.19987125"/>
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                           x3="3.02373"
                           xFract="0.34208057"
                           y3="8.64753"
                           yFract="0.9783122"
                           z3="2.67911"
                           zFract="0.32377804"/>
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                           xFract="0.51127171"
                           y3="1.41978"
                           yFract="0.16062252"
                           z3="4.20034"
                           zFract="0.50762299"/>
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                           x3="2.99898"
                           xFract="0.33928055"
                           y3="8.6835"
                           yFract="0.98238156"
                           z3="5.38186"
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                     <atom elementType="Cu"
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                           y3="1.08495"
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                           z3="6.89741"
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                           y3="2.68575"
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                           zFract="0.9725946"/>
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                           yFract="0.50085225"
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                           zFract="0.16495808"/>
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                           y3="2.9571"
                           yFract="0.33454258"
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                           xFract="0.49351451"
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                           yFract="0.51442243"
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                           y3="4.83869"
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                           y3="6.12945"
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                           yFract="0.81511253"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s6;;s2s4s8;;s4s6s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s6s10s12s22s25s27s28;s28s29;s8s13s14s26;s19s21s31;s8s10s14s15s16s26s28;s21s23s28s32s33;s10s12s16s17s18s23s28s30s33s34;s23s30s35;s32;s3s20;s34s37;s3s5;s34s39;s5s24;s24s25s30;s38;s20s22s28s38s40s44;s40s45;s22s24s28s30s40s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.934">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.68635"
                           xFract="0.98270399"
                           y3="8.81044"
                           yFract="0.99674253"
                           z3="8.23388"
                           zFract="0.99508773"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6712"
                           xFract="0.18906617"
                           y3="1.52583"
                           yFract="0.17262017"
                           z3="1.32945"
                           zFract="0.1606678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56191"
                           xFract="0.96862584"
                           y3="0.3030"
                           yFract="0.03427899"
                           z3="2.51759"
                           zFract="0.30425789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50223"
                           xFract="0.16995026"
                           y3="1.27731"
                           yFract="0.14450461"
                           z3="4.03274"
                           zFract="0.48736806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58689"
                           xFract="0.97145188"
                           y3="0.12262"
                           yFract="0.01387224"
                           z3="5.3505"
                           zFract="0.64662309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39664"
                           xFract="0.15800465"
                           y3="1.23217"
                           yFract="0.13939783"
                           z3="6.86419"
                           zFract="0.82955682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01671"
                           xFract="0.00189044"
                           y3="2.74038"
                           yFract="0.31002462"
                           z3="8.21651"
                           zFract="0.99298852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69141"
                           xFract="0.19135256"
                           y3="4.2962"
                           yFract="0.48603762"
                           z3="1.17879"
                           zFract="0.14246011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01572"
                           xFract="0.00177843"
                           y3="2.89236"
                           yFract="0.32721842"
                           z3="2.64523"
                           zFract="0.31968354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.42364"
                           xFract="0.16105921"
                           y3="4.53681"
                           yFract="0.5132583"
                           z3="4.42232"
                           zFract="0.53444991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0593"
                           xFract="0.00670873"
                           y3="2.7012"
                           yFract="0.30559211"
                           z3="5.48433"
                           zFract="0.66279682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40332"
                           xFract="0.15876037"
                           y3="4.28901"
                           yFract="0.4852242"
                           z3="6.88289"
                           zFract="0.83181676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19999"
                           xFract="0.02262526"
                           y3="5.88098"
                           yFract="0.66532692"
                           z3="0.17644"
                           zFract="0.02132327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35951"
                           xFract="0.15380406"
                           y3="7.6469"
                           yFract="0.86510895"
                           z3="1.56325"
                           zFract="0.18892319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.24293"
                           xFract="0.02748315"
                           y3="5.71491"
                           yFract="0.64653909"
                           z3="2.68616"
                           zFract="0.32463005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31659"
                           xFract="0.14894844"
                           y3="7.56133"
                           yFract="0.85542824"
                           z3="4.1169"
                           zFract="0.49753903"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26099"
                           xFract="0.02952632"
                           y3="6.20222"
                           yFract="0.70166944"
                           z3="5.60589"
                           zFract="0.67748769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49482"
                           xFract="0.16911195"
                           y3="7.60709"
                           yFract="0.86060516"
                           z3="6.91315"
                           zFract="0.83547377"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.00171"
                           xFract="0.3395894"
                           y3="8.82523"
                           yFract="0.99841576"
                           z3="0.16516"
                           zFract="0.01996005"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.44604"
                           xFract="0.50298931"
                           y3="1.49403"
                           yFract="0.16902257"
                           z3="1.65374"
                           zFract="0.19985917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0351"
                           xFract="0.34336688"
                           y3="8.6504"
                           yFract="0.97863689"
                           z3="2.67581"
                           zFract="0.32337922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51756"
                           xFract="0.51108051"
                           y3="1.43084"
                           yFract="0.16187376"
                           z3="4.1926"
                           zFract="0.50668759"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00935"
                           xFract="0.34045373"
                           y3="8.69008"
                           yFract="0.98312597"
                           z3="5.39227"
                           zFract="0.65167111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60763"
                           xFract="0.52127031"
                           y3="1.08029"
                           yFract="0.12221535"
                           z3="6.89661"
                           zFract="0.83347486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10686"
                           xFract="0.35148523"
                           y3="2.6830"
                           yFract="0.30353311"
                           z3="8.04566"
                           zFract="0.97234081"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12237"
                           xFract="0.46637189"
                           y3="4.40799"
                           yFract="0.49868464"
                           z3="1.37867"
                           zFract="0.16661618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.94613"
                           xFract="0.33330152"
                           y3="2.95094"
                           yFract="0.33384569"
                           z3="2.86739"
                           zFract="0.34653221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36963"
                           xFract="0.4943449"
                           y3="4.55096"
                           yFract="0.51485912"
                           z3="4.33498"
                           zFract="0.52389462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.91627"
                           xFract="0.3299234"
                           y3="3.01719"
                           yFract="0.34134068"
                           z3="5.52196"
                           zFract="0.66734452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19995"
                           xFract="0.47514867"
                           y3="4.84576"
                           yFract="0.54821043"
                           z3="6.75297"
                           zFract="0.81611556"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72715"
                           xFract="0.30852788"
                           y3="6.13669"
                           yFract="0.6942559"
                           z3="8.26995"
                           zFract="0.9994469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.45535"
                           xFract="0.50404257"
                           y3="7.19911"
                           yFract="0.81444958"
                           z3="1.28198"
                           zFract="0.15493092"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.75404"
                           xFract="0.31157"
                           y3="5.86222"
                           yFract="0.66320456"
                           z3="3.0040"
                           zFract="0.36304191"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.55523"
                           xFract="0.5153422"
                           y3="7.18781"
                           yFract="0.81317119"
                           z3="3.97675"
                           zFract="0.48060151"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.78056"
                           xFract="0.31457026"
                           y3="6.03891"
                           yFract="0.68319385"
                           z3="5.46506"
                           zFract="0.66046799"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43262"
                           xFract="0.50147108"
                           y3="7.33425"
                           yFract="0.82973823"
                           z3="6.85001"
                           zFract="0.82784312"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.94524"
                           xFract="0.67259678"
                           y3="8.61321"
                           yFract="0.97442951"
                           z3="0.22281"
                           zFract="0.02692722"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.93883"
                           xFract="0.78500359"
                           y3="1.83386"
                           yFract="0.20746822"
                           z3="1.26423"
                           zFract="0.15278578"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1441"
                           xFract="0.69509421"
                           y3="8.7504"
                           yFract="0.98995009"
                           z3="2.84824"
                           zFract="0.34421788"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.21227"
                           xFract="0.8159384"
                           y3="1.75055"
                           yFract="0.19804319"
                           z3="4.05712"
                           zFract="0.49031445"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26334"
                           xFract="0.70858406"
                           y3="8.64646"
                           yFract="0.97819115"
                           z3="5.28488"
                           zFract="0.63869273"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18988"
                           xFract="0.81340537"
                           y3="1.38725"
                           yFract="0.15694234"
                           z3="7.03305"
                           zFract="0.84996402"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.56424"
                           xFract="0.6294935"
                           y3="3.31329"
                           yFract="0.37483906"
                           z3="8.00416"
                           zFract="0.96732542"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31118"
                           xFract="0.82712828"
                           y3="4.34687"
                           yFract="0.49177002"
                           z3="1.42518"
                           zFract="0.17223704"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78233"
                           xFract="0.65416645"
                           y3="3.23522"
                           yFract="0.36600685"
                           z3="3.12559"
                           zFract="0.37773641"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.49857"
                           xFract="0.84832808"
                           y3="4.3786"
                           yFract="0.49535969"
                           z3="4.21865"
                           zFract="0.50983581"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.62366"
                           xFract="0.6362158"
                           y3="3.02914"
                           yFract="0.34269261"
                           z3="5.63095"
                           zFract="0.68051627"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45689"
                           xFract="0.84361274"
                           y3="4.38098"
                           yFract="0.49562895"
                           z3="6.76577"
                           zFract="0.81766248"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0951"
                           xFract="0.68955074"
                           y3="5.90483"
                           yFract="0.66802512"
                           z3="8.26448"
                           zFract="0.99878583"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58272"
                           xFract="0.85784814"
                           y3="7.2480"
                           yFract="0.8199806"
                           z3="1.49084"
                           zFract="0.18017224"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86004"
                           xFract="0.66295794"
                           y3="5.60307"
                           yFract="0.63388641"
                           z3="2.80962"
                           zFract="0.33955054"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.62234"
                           xFract="0.86233043"
                           y3="7.18663"
                           yFract="0.81303769"
                           z3="3.93435"
                           zFract="0.47547735"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.12003"
                           xFract="0.69237112"
                           y3="6.18253"
                           yFract="0.69944187"
                           z3="5.44841"
                           zFract="0.65845579"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3160"
                           xFract="0.82767358"
                           y3="7.24005"
                           yFract="0.8190812"
                           z3="7.04989"
                           zFract="0.85199919"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s6;;s2s4s8;;s4s6s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s10s12s22s25s27s28;s28s29;s12s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s12s16s17s18s23s28s30s33s34;s23s30s31s35;s32;s3s20;s34s37;s3s5;s34s39;s5s24;s24s25s30;s38;s20s22s26s28s38s40s44;s40s45;s22s24s28s30s40s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.935">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67407"
                           xFract="0.98131473"
                           y3="8.79899"
                           yFract="0.99544717"
                           z3="8.22265"
                           zFract="0.99373056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68181"
                           xFract="0.1902665"
                           y3="1.53345"
                           yFract="0.17348224"
                           z3="1.31996"
                           zFract="0.15952091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.56909"
                           xFract="0.96943813"
                           y3="0.30201"
                           yFract="0.03416699"
                           z3="2.51328"
                           zFract="0.30373701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50801"
                           xFract="0.17060416"
                           y3="1.28734"
                           yFract="0.14563932"
                           z3="4.03925"
                           zFract="0.48815481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57911"
                           xFract="0.97057171"
                           y3="0.1208"
                           yFract="0.01366634"
                           z3="5.34176"
                           zFract="0.64556684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.39906"
                           xFract="0.15827843"
                           y3="1.23653"
                           yFract="0.13989109"
                           z3="6.86945"
                           zFract="0.8301925"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00353"
                           xFract="0.00039936"
                           y3="2.73982"
                           yFract="0.30996127"
                           z3="8.23676"
                           zFract="0.99543579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69049"
                           xFract="0.19124848"
                           y3="4.29828"
                           yFract="0.48627293"
                           z3="1.17617"
                           zFract="0.14214348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02561"
                           xFract="0.00289731"
                           y3="2.90346"
                           yFract="0.32847418"
                           z3="2.64855"
                           zFract="0.32008477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.41633"
                           xFract="0.16023222"
                           y3="4.52968"
                           yFract="0.51245167"
                           z3="4.43476"
                           zFract="0.53595331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06047"
                           xFract="0.00684109"
                           y3="2.70609"
                           yFract="0.30614532"
                           z3="5.49353"
                           zFract="0.66390867"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39069"
                           xFract="0.15733152"
                           y3="4.27141"
                           yFract="0.48323308"
                           z3="6.8792"
                           zFract="0.83137082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20333"
                           xFract="0.02300313"
                           y3="5.88547"
                           yFract="0.66583488"
                           z3="0.17312"
                           zFract="0.02092204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36109"
                           xFract="0.15398281"
                           y3="7.64477"
                           yFract="0.86486798"
                           z3="1.54605"
                           zFract="0.18684452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23993"
                           xFract="0.02714376"
                           y3="5.71245"
                           yFract="0.64626079"
                           z3="2.68674"
                           zFract="0.32470014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.31134"
                           xFract="0.14835449"
                           y3="7.56407"
                           yFract="0.85573823"
                           z3="4.11097"
                           zFract="0.49682238"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26234"
                           xFract="0.02967904"
                           y3="6.21364"
                           yFract="0.7029614"
                           z3="5.59891"
                           zFract="0.67664414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49874"
                           xFract="0.16955543"
                           y3="7.61705"
                           yFract="0.86173196"
                           z3="6.91012"
                           zFract="0.83510759"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9893"
                           xFract="0.33818543"
                           y3="8.82177"
                           yFract="0.99802432"
                           z3="0.1735"
                           zFract="0.02096797"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46096"
                           xFract="0.50467724"
                           y3="1.48779"
                           yFract="0.16831663"
                           z3="1.65267"
                           zFract="0.19972985"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04763"
                           xFract="0.34478442"
                           y3="8.6542"
                           yFract="0.97906679"
                           z3="2.67394"
                           zFract="0.32315323"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51545"
                           xFract="0.51084181"
                           y3="1.44113"
                           yFract="0.16303789"
                           z3="4.18489"
                           zFract="0.50575582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0203"
                           xFract="0.34169252"
                           y3="8.69728"
                           yFract="0.98394052"
                           z3="5.40259"
                           zFract="0.65291831"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58709"
                           xFract="0.51894658"
                           y3="1.07612"
                           yFract="0.12174359"
                           z3="6.89533"
                           zFract="0.83332017"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10605"
                           xFract="0.35139359"
                           y3="2.68079"
                           yFract="0.30328308"
                           z3="8.04348"
                           zFract="0.97207735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13093"
                           xFract="0.4673403"
                           y3="4.38955"
                           yFract="0.49659849"
                           z3="1.39214"
                           zFract="0.16824406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.95513"
                           xFract="0.33431971"
                           y3="2.9451"
                           yFract="0.333185"
                           z3="2.87248"
                           zFract="0.34714735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3759"
                           xFract="0.49505424"
                           y3="4.55573"
                           yFract="0.51539876"
                           z3="4.33182"
                           zFract="0.52351272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.92634"
                           xFract="0.33106264"
                           y3="3.02322"
                           yFract="0.34202287"
                           z3="5.50498"
                           zFract="0.66529243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19961"
                           xFract="0.4751102"
                           y3="4.85188"
                           yFract="0.5489028"
                           z3="6.7518"
                           zFract="0.81597417"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73724"
                           xFract="0.30966938"
                           y3="6.14342"
                           yFract="0.69501728"
                           z3="8.26282"
                           zFract="0.99858521"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.44676"
                           xFract="0.50307077"
                           y3="7.19241"
                           yFract="0.81369159"
                           z3="1.27459"
                           zFract="0.15403781"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74947"
                           xFract="0.31105299"
                           y3="5.8695"
                           yFract="0.66402816"
                           z3="3.01031"
                           zFract="0.3638045"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56365"
                           xFract="0.51629477"
                           y3="7.17576"
                           yFract="0.81180795"
                           z3="3.99132"
                           zFract="0.48236233"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79466"
                           xFract="0.31616542"
                           y3="6.03318"
                           yFract="0.68254561"
                           z3="5.46752"
                           zFract="0.66076529"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44197"
                           xFract="0.50252887"
                           y3="7.32332"
                           yFract="0.8285017"
                           z3="6.8402"
                           zFract="0.82665756"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.9411"
                           xFract="0.67212841"
                           y3="8.62069"
                           yFract="0.97527574"
                           z3="0.2140"
                           zFract="0.02586251"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.92061"
                           xFract="0.78294232"
                           y3="1.84325"
                           yFract="0.20853052"
                           z3="1.26385"
                           zFract="0.15273985"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14921"
                           xFract="0.69567231"
                           y3="8.75311"
                           yFract="0.99025668"
                           z3="2.85515"
                           zFract="0.34505297"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23094"
                           xFract="0.81805057"
                           y3="1.74268"
                           yFract="0.19715284"
                           z3="4.05073"
                           zFract="0.4895422"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26801"
                           xFract="0.70911239"
                           y3="8.64042"
                           yFract="0.97750783"
                           z3="5.27725"
                           zFract="0.63777062"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17619"
                           xFract="0.81185659"
                           y3="1.39516"
                           yFract="0.15783722"
                           z3="7.04711"
                           zFract="0.85166322"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55796"
                           xFract="0.62878303"
                           y3="3.31048"
                           yFract="0.37452116"
                           z3="8.00462"
                           zFract="0.96738101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30536"
                           xFract="0.82646985"
                           y3="4.34896"
                           yFract="0.49200646"
                           z3="1.4333"
                           zFract="0.17321837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78677"
                           xFract="0.65466876"
                           y3="3.22803"
                           yFract="0.36519343"
                           z3="3.12331"
                           zFract="0.37746087"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.50491"
                           xFract="0.84904534"
                           y3="4.38569"
                           yFract="0.4961618"
                           z3="4.22457"
                           zFract="0.51055126"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6132"
                           xFract="0.63503244"
                           y3="3.04597"
                           yFract="0.34459662"
                           z3="5.63812"
                           zFract="0.68138278"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45871"
                           xFract="0.84381864"
                           y3="4.37372"
                           yFract="0.49480761"
                           z3="6.77857"
                           zFract="0.8192094"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.09021"
                           xFract="0.68899752"
                           y3="5.90676"
                           yFract="0.66824346"
                           z3="8.25833"
                           zFract="0.99804259"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56854"
                           xFract="0.85624393"
                           y3="7.25777"
                           yFract="0.8210859"
                           z3="1.49224"
                           zFract="0.18034143"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85923"
                           xFract="0.6628663"
                           y3="5.60157"
                           yFract="0.63371671"
                           z3="2.80777"
                           zFract="0.33932696"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.60604"
                           xFract="0.86048638"
                           y3="7.18045"
                           yFract="0.81233854"
                           z3="3.93067"
                           zFract="0.47503261"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.10938"
                           xFract="0.69116626"
                           y3="6.17043"
                           yFract="0.69807297"
                           z3="5.45885"
                           zFract="0.65971749"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.33058"
                           xFract="0.82932304"
                           y3="7.22479"
                           yFract="0.81735481"
                           z3="7.03795"
                           zFract="0.8505562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s6;;s2s4s8;;s4s6s10;s7s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s12s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s12s16s17s18s23s28s30s33s34;s23s30s31s35;s32;s3s20;s34s37;s3s5;s34s39;s5s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s40s45;s22s24s28s30s40s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.936">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66198"
                           xFract="0.97994696"
                           y3="8.78828"
                           yFract="0.99423553"
                           z3="8.21228"
                           zFract="0.99247731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69145"
                           xFract="0.19135709"
                           y3="1.54099"
                           yFract="0.17433525"
                           z3="1.31118"
                           zFract="0.15845982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.57685"
                           xFract="0.97031603"
                           y3="0.30186"
                           yFract="0.03415002"
                           z3="2.50958"
                           zFract="0.30328986"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51402"
                           xFract="0.17128408"
                           y3="1.29782"
                           yFract="0.14682495"
                           z3="4.04572"
                           zFract="0.48893673"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57229"
                           xFract="0.96980015"
                           y3="0.11888"
                           yFract="0.01344913"
                           z3="5.33385"
                           zFract="0.64461089"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40244"
                           xFract="0.15866082"
                           y3="1.24136"
                           yFract="0.14043752"
                           z3="6.87441"
                           zFract="0.83079193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82941"
                           xFract="0.99888865"
                           y3="2.73986"
                           yFract="0.30996579"
                           z3="8.25737"
                           zFract="0.99792657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68918"
                           xFract="0.19110028"
                           y3="4.29949"
                           yFract="0.48640982"
                           z3="1.17406"
                           zFract="0.14188848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03626"
                           xFract="0.00410217"
                           y3="2.91488"
                           yFract="0.32976615"
                           z3="2.65203"
                           zFract="0.32050534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.40797"
                           xFract="0.15928644"
                           y3="4.52046"
                           yFract="0.5114086"
                           z3="4.44578"
                           zFract="0.53728511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06148"
                           xFract="0.00695535"
                           y3="2.7113"
                           yFract="0.30673474"
                           z3="5.50297"
                           zFract="0.66504952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3782"
                           xFract="0.1559185"
                           y3="4.25442"
                           yFract="0.48131096"
                           z3="6.87622"
                           zFract="0.83101067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20608"
                           xFract="0.02331424"
                           y3="5.88982"
                           yFract="0.66632701"
                           z3="0.1686"
                           zFract="0.02037579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36195"
                           xFract="0.1540801"
                           y3="7.64145"
                           yFract="0.86449238"
                           z3="1.52809"
                           zFract="0.18467401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23677"
                           xFract="0.02678626"
                           y3="5.70952"
                           yFract="0.64592931"
                           z3="2.68722"
                           zFract="0.32475815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30643"
                           xFract="0.14779901"
                           y3="7.56749"
                           yFract="0.85612514"
                           z3="4.10373"
                           zFract="0.4959474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26147"
                           xFract="0.02958062"
                           y3="6.22328"
                           yFract="0.704052"
                           z3="5.59289"
                           zFract="0.67591661"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50242"
                           xFract="0.16997175"
                           y3="7.62742"
                           yFract="0.86290514"
                           z3="6.90743"
                           zFract="0.83478249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97777"
                           xFract="0.33688102"
                           y3="8.81815"
                           yFract="0.99761478"
                           z3="0.18082"
                           zFract="0.02185261"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.47646"
                           xFract="0.50643079"
                           y3="1.48177"
                           yFract="0.16763558"
                           z3="1.6506"
                           zFract="0.19947969"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06117"
                           xFract="0.34631623"
                           y3="8.65879"
                           yFract="0.97958607"
                           z3="2.67352"
                           zFract="0.32310247"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51302"
                           xFract="0.51056689"
                           y3="1.45058"
                           yFract="0.16410699"
                           z3="4.17732"
                           zFract="0.50484096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0317"
                           xFract="0.34298223"
                           y3="8.70501"
                           yFract="0.98481503"
                           z3="5.41266"
                           zFract="0.6541353"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56671"
                           xFract="0.51664095"
                           y3="1.07248"
                           yFract="0.12133179"
                           z3="6.89357"
                           zFract="0.83310747"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10538"
                           xFract="0.35131779"
                           y3="2.67921"
                           yFract="0.30310434"
                           z3="8.04117"
                           zFract="0.97179818"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14037"
                           xFract="0.46840826"
                           y3="4.37189"
                           yFract="0.49460058"
                           z3="1.40531"
                           zFract="0.1698357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.96369"
                           xFract="0.33528812"
                           y3="2.9396"
                           yFract="0.33256277"
                           z3="2.87846"
                           zFract="0.34787005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38111"
                           xFract="0.49564366"
                           y3="4.56142"
                           yFract="0.51604248"
                           z3="4.32848"
                           zFract="0.52310908"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.93678"
                           xFract="0.33224374"
                           y3="3.02756"
                           yFract="0.34251386"
                           z3="5.48823"
                           zFract="0.66326815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20027"
                           xFract="0.47518487"
                           y3="4.85686"
                           yFract="0.5494662"
                           z3="6.75211"
                           zFract="0.81601163"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74741"
                           xFract="0.31081994"
                           y3="6.1495"
                           yFract="0.69570512"
                           z3="8.25583"
                           zFract="0.99774045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43818"
                           xFract="0.5021001"
                           y3="7.18497"
                           yFract="0.81284989"
                           z3="1.26864"
                           zFract="0.15331874"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74531"
                           xFract="0.31058236"
                           y3="5.87712"
                           yFract="0.66489023"
                           z3="3.01476"
                           zFract="0.36434229"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57137"
                           xFract="0.51716815"
                           y3="7.16484"
                           yFract="0.81057255"
                           z3="4.00622"
                           zFract="0.48416304"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80838"
                           xFract="0.31771759"
                           y3="6.02925"
                           yFract="0.682101"
                           z3="5.47025"
                           zFract="0.66109522"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4517"
                           xFract="0.50362964"
                           y3="7.31299"
                           yFract="0.82733305"
                           z3="6.83079"
                           zFract="0.82552033"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93714"
                           xFract="0.67168041"
                           y3="8.62892"
                           yFract="0.97620682"
                           z3="0.20511"
                           zFract="0.02478812"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.90265"
                           xFract="0.78091047"
                           y3="1.85236"
                           yFract="0.20956116"
                           z3="1.26385"
                           zFract="0.15273985"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15292"
                           xFract="0.69609203"
                           y3="8.75607"
                           yFract="0.99059155"
                           z3="2.86091"
                           zFract="0.34574908"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24992"
                           xFract="0.82019781"
                           y3="1.73423"
                           yFract="0.19619688"
                           z3="4.0450"
                           zFract="0.48884971"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.27058"
                           xFract="0.70940314"
                           y3="8.63496"
                           yFract="0.97689013"
                           z3="5.27061"
                           zFract="0.63696816"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16186"
                           xFract="0.81023541"
                           y3="1.40392"
                           yFract="0.15882825"
                           z3="7.06027"
                           zFract="0.85325364"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55231"
                           xFract="0.62814383"
                           y3="3.30689"
                           yFract="0.37411502"
                           z3="8.00608"
                           zFract="0.96755746"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30019"
                           xFract="0.82588496"
                           y3="4.35079"
                           yFract="0.49221349"
                           z3="1.44057"
                           zFract="0.17409697"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79041"
                           xFract="0.65508056"
                           y3="3.22002"
                           yFract="0.36428724"
                           z3="3.11861"
                           zFract="0.37689286"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.51212"
                           xFract="0.84986102"
                           y3="4.39339"
                           yFract="0.49703292"
                           z3="4.23105"
                           zFract="0.51133438"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.60373"
                           xFract="0.63396108"
                           y3="3.0624"
                           yFract="0.34645538"
                           z3="5.64548"
                           zFract="0.68227226"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46108"
                           xFract="0.84408676"
                           y3="4.36676"
                           yFract="0.49402021"
                           z3="6.79167"
                           zFract="0.82079257"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.08344"
                           xFract="0.68823162"
                           y3="5.9069"
                           yFract="0.6682593"
                           z3="8.25324"
                           zFract="0.99742744"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.55342"
                           xFract="0.85453337"
                           y3="7.26668"
                           yFract="0.82209391"
                           z3="1.49325"
                           zFract="0.18046349"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.8589"
                           xFract="0.66282897"
                           y3="5.60156"
                           yFract="0.63371558"
                           z3="2.8050"
                           zFract="0.3389922"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.59006"
                           xFract="0.85867853"
                           y3="7.17388"
                           yFract="0.81159526"
                           z3="3.92669"
                           zFract="0.47455162"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.09804"
                           xFract="0.68988335"
                           y3="6.15586"
                           yFract="0.69642464"
                           z3="5.46913"
                           zFract="0.66095986"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.34748"
                           xFract="0.83123497"
                           y3="7.21124"
                           yFract="0.81582187"
                           z3="7.02534"
                           zFract="0.84903225"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s15s16s26s28;s21s23s28s33;s10s12s16s17s18s23s28s30s33s34;s23s30s31s35;s32;s3s20;s34s37;s3s5;s34s39;s5s7s24;s24s25s30s42;s38;s20s22s26s28s38s40s44;s40s45;s22s24s28s29s30s40s42s43s45;s7s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.937">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.65014"
                           xFract="0.97860748"
                           y3="8.77841"
                           yFract="0.99311892"
                           z3="8.20278"
                           zFract="0.99132921"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70001"
                           xFract="0.1923255"
                           y3="1.54844"
                           yFract="0.17517809"
                           z3="1.30325"
                           zFract="0.15750146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.58522"
                           xFract="0.97126295"
                           y3="0.30255"
                           yFract="0.03422808"
                           z3="2.50646"
                           zFract="0.30291279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52021"
                           xFract="0.17198437"
                           y3="1.30868"
                           yFract="0.14805356"
                           z3="4.05215"
                           zFract="0.48971381"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56653"
                           xFract="0.96914851"
                           y3="0.11691"
                           yFract="0.01322626"
                           z3="5.32686"
                           zFract="0.64376613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.40667"
                           xFract="0.15913936"
                           y3="1.24666"
                           yFract="0.14103712"
                           z3="6.87907"
                           zFract="0.83135511"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.81594"
                           xFract="0.99736476"
                           y3="2.74046"
                           yFract="0.31003367"
                           z3="0.00375"
                           zFract="0.0004532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68757"
                           xFract="0.19091814"
                           y3="4.29987"
                           yFract="0.48645281"
                           z3="1.17246"
                           zFract="0.14169511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04766"
                           xFract="0.00539187"
                           y3="2.92657"
                           yFract="0.33108866"
                           z3="2.65565"
                           zFract="0.32094283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.39866"
                           xFract="0.15823318"
                           y3="4.50935"
                           yFract="0.5101517"
                           z3="4.45529"
                           zFract="0.53843442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06222"
                           xFract="0.00703907"
                           y3="2.71668"
                           yFract="0.30734339"
                           z3="5.51262"
                           zFract="0.66621575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36592"
                           xFract="0.15452924"
                           y3="4.23809"
                           yFract="0.47946352"
                           z3="6.87405"
                           zFract="0.83074842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20822"
                           xFract="0.02355634"
                           y3="5.89404"
                           yFract="0.66680442"
                           z3="0.16294"
                           zFract="0.01969176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36215"
                           xFract="0.15410273"
                           y3="7.63698"
                           yFract="0.86398668"
                           z3="1.50955"
                           zFract="0.1824334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.23345"
                           xFract="0.02641066"
                           y3="5.70617"
                           yFract="0.64555032"
                           z3="2.68758"
                           zFract="0.32480166"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30199"
                           xFract="0.14729671"
                           y3="7.57168"
                           yFract="0.85659916"
                           z3="4.09519"
                           zFract="0.49491532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25849"
                           xFract="0.02924349"
                           y3="6.23109"
                           yFract="0.70493556"
                           z3="5.58783"
                           zFract="0.67530509"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50584"
                           xFract="0.17035866"
                           y3="7.63809"
                           yFract="0.86411226"
                           z3="6.90502"
                           zFract="0.83449124"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96729"
                           xFract="0.3356954"
                           y3="8.81435"
                           yFract="0.99718488"
                           z3="0.18701"
                           zFract="0.02260069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4924"
                           xFract="0.50823411"
                           y3="1.4760"
                           yFract="0.1669828"
                           z3="1.6475"
                           zFract="0.19910504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07552"
                           xFract="0.34793967"
                           y3="8.66406"
                           yFract="0.98018227"
                           z3="2.67456"
                           zFract="0.32322816"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51033"
                           xFract="0.51026257"
                           y3="1.45911"
                           yFract="0.16507201"
                           z3="4.16999"
                           zFract="0.50395511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04343"
                           xFract="0.34430927"
                           y3="8.71318"
                           yFract="0.98573932"
                           z3="5.42231"
                           zFract="0.65530153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54663"
                           xFract="0.51436926"
                           y3="1.06941"
                           yFract="0.12098447"
                           z3="6.89132"
                           zFract="0.83283555"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10489"
                           xFract="0.35126236"
                           y3="2.67835"
                           yFract="0.30300704"
                           z3="8.0387"
                           zFract="0.97149968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15059"
                           xFract="0.46956447"
                           y3="4.35511"
                           yFract="0.49270222"
                           z3="1.41814"
                           zFract="0.17138624"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97176"
                           xFract="0.3362011"
                           y3="2.93443"
                           yFract="0.33197788"
                           z3="2.88526"
                           zFract="0.34869185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38526"
                           xFract="0.49611315"
                           y3="4.56799"
                           yFract="0.51678576"
                           z3="4.32487"
                           zFract="0.5226728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.94758"
                           xFract="0.33346557"
                           y3="3.03021"
                           yFract="0.34281366"
                           z3="5.47185"
                           zFract="0.66128858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20197"
                           xFract="0.47537719"
                           y3="4.86053"
                           yFract="0.54988139"
                           z3="6.7540"
                           zFract="0.81624004"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75752"
                           xFract="0.3119637"
                           y3="6.15483"
                           yFract="0.69630811"
                           z3="8.24895"
                           zFract="0.99690899"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42977"
                           xFract="0.50114866"
                           y3="7.17686"
                           yFract="0.81193239"
                           z3="1.2642"
                           zFract="0.15278215"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.74152"
                           xFract="0.31015359"
                           y3="5.88503"
                           yFract="0.6657851"
                           z3="3.01735"
                           zFract="0.3646553"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57833"
                           xFract="0.51795554"
                           y3="7.15517"
                           yFract="0.80947856"
                           z3="4.02133"
                           zFract="0.48598913"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.82141"
                           xFract="0.3191917"
                           y3="6.02717"
                           yFract="0.68186568"
                           z3="5.47309"
                           zFract="0.66143844"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46178"
                           xFract="0.50477001"
                           y3="7.30342"
                           yFract="0.82625038"
                           z3="6.82186"
                           zFract="0.82444111"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.93334"
                           xFract="0.67125051"
                           y3="8.63773"
                           yFract="0.97720351"
                           z3="0.19614"
                           zFract="0.02370407"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.8851"
                           xFract="0.77892501"
                           y3="1.86114"
                           yFract="0.21055446"
                           z3="1.26428"
                           zFract="0.15279182"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15514"
                           xFract="0.69634318"
                           y3="8.75931"
                           yFract="0.9909581"
                           z3="2.86543"
                           zFract="0.34629534"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26909"
                           xFract="0.82236655"
                           y3="1.7254"
                           yFract="0.19519792"
                           z3="4.03994"
                           zFract="0.4882382"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.27096"
                           xFract="0.70944613"
                           y3="8.63011"
                           yFract="0.97634144"
                           z3="5.26512"
                           zFract="0.63630467"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.14692"
                           xFract="0.80854522"
                           y3="1.41353"
                           yFract="0.15991545"
                           z3="7.07237"
                           zFract="0.85471596"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54726"
                           xFract="0.62757252"
                           y3="3.30254"
                           yFract="0.37362289"
                           z3="8.00856"
                           zFract="0.96785717"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.2957"
                           xFract="0.825377"
                           y3="4.35238"
                           yFract="0.49239337"
                           z3="1.44694"
                           zFract="0.1748668"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79335"
                           xFract="0.65541316"
                           y3="3.21127"
                           yFract="0.36329734"
                           z3="3.11169"
                           zFract="0.37605656"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52009"
                           xFract="0.85076268"
                           y3="4.40161"
                           yFract="0.49796286"
                           z3="4.23806"
                           zFract="0.51218156"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59532"
                           xFract="0.63300964"
                           y3="3.07829"
                           yFract="0.34825305"
                           z3="5.65295"
                           zFract="0.68317503"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46399"
                           xFract="0.84441598"
                           y3="4.36011"
                           yFract="0.49326788"
                           z3="6.80508"
                           zFract="0.8224132"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.0749"
                           xFract="0.68726547"
                           y3="5.90535"
                           yFract="0.66808395"
                           z3="8.24918"
                           zFract="0.99693678"/>
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                           id="a50"
                           x3="7.53748"
                           xFract="0.85273005"
                           y3="7.27463"
                           yFract="0.82299331"
                           z3="1.49383"
                           zFract="0.18053359"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85904"
                           xFract="0.6628448"
                           y3="5.60302"
                           yFract="0.63388075"
                           z3="2.80131"
                           zFract="0.33854625"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.57446"
                           xFract="0.85691367"
                           y3="7.16682"
                           yFract="0.81079655"
                           z3="3.92243"
                           zFract="0.47403678"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.08618"
                           xFract="0.6885416"
                           y3="6.13881"
                           yFract="0.69449574"
                           z3="5.47926"
                           zFract="0.6621841"/>
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                           id="a54"
                           x3="7.36651"
                           xFract="0.83338787"
                           y3="7.19938"
                           yFract="0.81448012"
                           z3="7.01214"
                           zFract="0.84743699"/>
                  </atomArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s3s7s20;s34s37;s3s5;s34s39;s5s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s40s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.938">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.63859"
                           xFract="0.9773008"
                           y3="8.76948"
                           yFract="0.99210865"
                           z3="8.19415"
                           zFract="0.99028625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70743"
                           xFract="0.19316494"
                           y3="1.55581"
                           yFract="0.17601187"
                           z3="1.29629"
                           zFract="0.15666032"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.59421"
                           xFract="0.97228001"
                           y3="0.30406"
                           yFract="0.03439891"
                           z3="2.50383"
                           zFract="0.30259495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52655"
                           xFract="0.17270163"
                           y3="1.31982"
                           yFract="0.14931385"
                           z3="4.05855"
                           zFract="0.49048727"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56193"
                           xFract="0.96862811"
                           y3="0.11491"
                           yFract="0.0130"
                           z3="5.32087"
                           zFract="0.64304222"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41165"
                           xFract="0.15970276"
                           y3="1.25245"
                           yFract="0.14169215"
                           z3="6.88344"
                           zFract="0.83188323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.8024"
                           xFract="0.99583295"
                           y3="2.74157"
                           yFract="0.31015925"
                           z3="0.02491"
                           zFract="0.00301044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68577"
                           xFract="0.1907145"
                           y3="4.29947"
                           yFract="0.48640756"
                           z3="1.17134"
                           zFract="0.14155976"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05977"
                           xFract="0.0067619"
                           y3="2.93851"
                           yFract="0.33243946"
                           z3="2.65942"
                           zFract="0.32139844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.38849"
                           xFract="0.15708262"
                           y3="4.49658"
                           yFract="0.508707"
                           z3="4.46319"
                           zFract="0.53938916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06256"
                           xFract="0.00707754"
                           y3="2.72208"
                           yFract="0.3079543"
                           z3="5.52242"
                           zFract="0.66740011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.35395"
                           xFract="0.15317505"
                           y3="4.22249"
                           yFract="0.47769866"
                           z3="6.87277"
                           zFract="0.83059373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20973"
                           xFract="0.02372717"
                           y3="5.89811"
                           yFract="0.66726487"
                           z3="0.15619"
                           zFract="0.018876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36175"
                           xFract="0.15405748"
                           y3="7.63143"
                           yFract="0.8633588"
                           z3="1.49068"
                           zFract="0.1801529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22998"
                           xFract="0.02601809"
                           y3="5.70248"
                           yFract="0.64513286"
                           z3="2.68779"
                           zFract="0.32482704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2981"
                           xFract="0.14685663"
                           y3="7.5767"
                           yFract="0.85716708"
                           z3="4.08538"
                           zFract="0.49372975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2536"
                           xFract="0.02869027"
                           y3="6.23704"
                           yFract="0.70560869"
                           z3="5.58369"
                           zFract="0.67480476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50897"
                           xFract="0.17071277"
                           y3="7.64894"
                           yFract="0.86533974"
                           z3="6.90281"
                           zFract="0.83422415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95802"
                           xFract="0.33464666"
                           y3="8.81041"
                           yFract="0.99673914"
                           z3="0.19201"
                           zFract="0.02320495"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50859"
                           xFract="0.51006572"
                           y3="1.47052"
                           yFract="0.16636284"
                           z3="1.64334"
                           zFract="0.1986023"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.09048"
                           xFract="0.34963213"
                           y3="8.66988"
                           yFract="0.9808407"
                           z3="2.67703"
                           zFract="0.32352666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50747"
                           xFract="0.50993901"
                           y3="1.46669"
                           yFract="0.16592955"
                           z3="4.16302"
                           zFract="0.50311277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.05535"
                           xFract="0.3456578"
                           y3="8.72169"
                           yFract="0.98670207"
                           z3="5.43136"
                           zFract="0.65639525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52697"
                           xFract="0.51214509"
                           y3="1.06698"
                           yFract="0.12070956"
                           z3="6.88863"
                           zFract="0.83251046"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10463"
                           xFract="0.35123294"
                           y3="2.6783"
                           yFract="0.30300139"
                           z3="8.03604"
                           zFract="0.97117821"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.16153"
                           xFract="0.47080213"
                           y3="4.33928"
                           yFract="0.49091134"
                           z3="1.43059"
                           zFract="0.17289086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.97927"
                           xFract="0.33705072"
                           y3="2.92961"
                           yFract="0.33143258"
                           z3="2.89279"
                           zFract="0.34960187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38839"
                           xFract="0.49646726"
                           y3="4.57536"
                           yFract="0.51761954"
                           z3="4.32088"
                           zFract="0.52219059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.95868"
                           xFract="0.33472133"
                           y3="3.03118"
                           yFract="0.3429234"
                           z3="5.45601"
                           zFract="0.65937427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20474"
                           xFract="0.47569057"
                           y3="4.86275"
                           yFract="0.55013254"
                           z3="6.75754"
                           zFract="0.81666786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76743"
                           xFract="0.31308484"
                           y3="6.15927"
                           yFract="0.69681042"
                           z3="8.24215"
                           zFract="0.99608719"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42167"
                           xFract="0.50023229"
                           y3="7.1682"
                           yFract="0.81095267"
                           z3="1.2613"
                           zFract="0.15243168"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73808"
                           xFract="0.30976442"
                           y3="5.89314"
                           yFract="0.6667026"
                           z3="3.01814"
                           zFract="0.36475077"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58444"
                           xFract="0.51864678"
                           y3="7.14684"
                           yFract="0.80853617"
                           z3="4.03652"
                           zFract="0.48782488"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8334"
                           xFract="0.32054816"
                           y3="6.02696"
                           yFract="0.68184193"
                           z3="5.47592"
                           zFract="0.66178045"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.47217"
                           xFract="0.50594545"
                           y3="7.2948"
                           yFract="0.82527518"
                           z3="6.81349"
                           zFract="0.82342958"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92966"
                           xFract="0.67083418"
                           y3="8.64694"
                           yFract="0.97824546"
                           z3="0.18711"
                           zFract="0.02261277"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.86811"
                           xFract="0.77700289"
                           y3="1.86954"
                           yFract="0.21150476"
                           z3="1.2652"
                           zFract="0.15290301"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15583"
                           xFract="0.69642125"
                           y3="8.76287"
                           yFract="0.99136085"
                           z3="2.86867"
                           zFract="0.3466869"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28834"
                           xFract="0.82454435"
                           y3="1.71636"
                           yFract="0.19417521"
                           z3="4.03554"
                           zFract="0.48770645"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.26911"
                           xFract="0.70923684"
                           y3="8.62592"
                           yFract="0.97586742"
                           z3="5.26091"
                           zFract="0.63579588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.13145"
                           xFract="0.80679507"
                           y3="1.42396"
                           yFract="0.16109542"
                           z3="7.08332"
                           zFract="0.8560393"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54279"
                           xFract="0.62706682"
                           y3="3.29746"
                           yFract="0.37304818"
                           z3="8.01204"
                           zFract="0.96827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29193"
                           xFract="0.82495049"
                           y3="4.35374"
                           yFract="0.49254723"
                           z3="1.45234"
                           zFract="0.17551941"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79572"
                           xFract="0.65568129"
                           y3="3.2019"
                           yFract="0.36223729"
                           z3="3.10278"
                           zFract="0.37497976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.52869"
                           xFract="0.85173562"
                           y3="4.41028"
                           yFract="0.49894371"
                           z3="4.24557"
                           zFract="0.51308917"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58803"
                           xFract="0.63218491"
                           y3="3.09354"
                           yFract="0.34997831"
                           z3="5.66042"
                           zFract="0.6840778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46744"
                           xFract="0.84480628"
                           y3="4.3538"
                           yFract="0.49255402"
                           z3="6.81876"
                           zFract="0.82406647"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.06471"
                           xFract="0.68611266"
                           y3="5.90221"
                           yFract="0.66772871"
                           z3="8.2461"
                           zFract="0.99656456"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5208"
                           xFract="0.85084301"
                           y3="7.28155"
                           yFract="0.82377618"
                           z3="1.49391"
                           zFract="0.18054326"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.85964"
                           xFract="0.66291268"
                           y3="5.60594"
                           yFract="0.6342111"
                           z3="2.79672"
                           zFract="0.33799154"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.55931"
                           xFract="0.85519972"
                           y3="7.15923"
                           yFract="0.80993788"
                           z3="3.91797"
                           zFract="0.47349778"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.07401"
                           xFract="0.68716479"
                           y3="6.11926"
                           yFract="0.69228401"
                           z3="5.48922"
                           zFract="0.66338779"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.38739"
                           xFract="0.83575007"
                           y3="7.1891"
                           yFract="0.81331713"
                           z3="6.99846"
                           zFract="0.84578373"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a20 a38" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s3s7s20;s34;s3s5;s34s39;s5s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.939">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62736"
                           xFract="0.97603033"
                           y3="8.7616"
                           yFract="0.99121717"
                           z3="8.1864"
                           zFract="0.98934964"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71366"
                           xFract="0.19386975"
                           y3="1.56312"
                           yFract="0.17683886"
                           z3="1.29043"
                           zFract="0.15595212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.60384"
                           xFract="0.97336947"
                           y3="0.30633"
                           yFract="0.03465572"
                           z3="2.50165"
                           zFract="0.30233149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53299"
                           xFract="0.1734302"
                           y3="1.33116"
                           yFract="0.15059677"
                           z3="4.06494"
                           zFract="0.49125952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55857"
                           xFract="0.96824798"
                           y3="0.11287"
                           yFract="0.01276921"
                           z3="5.31594"
                           zFract="0.64244641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.41728"
                           xFract="0.16033969"
                           y3="1.25872"
                           yFract="0.14240149"
                           z3="6.88753"
                           zFract="0.83237752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.78887"
                           xFract="0.99430228"
                           y3="2.74314"
                           yFract="0.31033686"
                           z3="0.04627"
                           zFract="0.00559186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68387"
                           xFract="0.19049955"
                           y3="4.29834"
                           yFract="0.48627972"
                           z3="1.17069"
                           zFract="0.1414812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07256"
                           xFract="0.00820886"
                           y3="2.95066"
                           yFract="0.33381401"
                           z3="2.66332"
                           zFract="0.32186977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.37762"
                           xFract="0.15585288"
                           y3="4.48242"
                           yFract="0.50710506"
                           z3="4.46945"
                           zFract="0.5401457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06239"
                           xFract="0.0070583"
                           y3="2.72733"
                           yFract="0.30854825"
                           z3="5.53234"
                           zFract="0.66859897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.34241"
                           xFract="0.1518695"
                           y3="4.20767"
                           yFract="0.47602204"
                           z3="6.87245"
                           zFract="0.83055506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2106"
                           xFract="0.0238256"
                           y3="5.90202"
                           yFract="0.66770722"
                           z3="0.1484"
                           zFract="0.01793456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36078"
                           xFract="0.15394774"
                           y3="7.62486"
                           yFract="0.86261552"
                           z3="1.47167"
                           zFract="0.17785549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2264"
                           xFract="0.02561308"
                           y3="5.6985"
                           yFract="0.6446826"
                           z3="2.68781"
                           zFract="0.32482946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2948"
                           xFract="0.14648329"
                           y3="7.58256"
                           yFract="0.85783004"
                           z3="4.07434"
                           zFract="0.49239554"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24701"
                           xFract="0.02794473"
                           y3="6.24109"
                           yFract="0.70606688"
                           z3="5.5804"
                           zFract="0.67440716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51177"
                           xFract="0.17102954"
                           y3="7.65987"
                           yFract="0.86657627"
                           z3="6.90072"
                           zFract="0.83397157"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9501"
                           xFract="0.33375066"
                           y3="8.80635"
                           yFract="0.99627982"
                           z3="0.19578"
                           zFract="0.02366057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52485"
                           xFract="0.51190525"
                           y3="1.46533"
                           yFract="0.16577569"
                           z3="1.63811"
                           zFract="0.19797024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10586"
                           xFract="0.3513721"
                           y3="8.67616"
                           yFract="0.98155117"
                           z3="2.68087"
                           zFract="0.32399074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50454"
                           xFract="0.50960754"
                           y3="1.47325"
                           yFract="0.16667169"
                           z3="4.15649"
                           zFract="0.5023236"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06731"
                           xFract="0.34701086"
                           y3="8.73043"
                           yFract="0.98769084"
                           z3="5.43967"
                           zFract="0.65739954"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50788"
                           xFract="0.5099854"
                           y3="1.06525"
                           yFract="0.12051384"
                           z3="6.88552"
                           zFract="0.83213461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10462"
                           xFract="0.35123181"
                           y3="2.67915"
                           yFract="0.30309755"
                           z3="8.03319"
                           zFract="0.97083378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17308"
                           xFract="0.47210881"
                           y3="4.32447"
                           yFract="0.48923586"
                           z3="1.44262"
                           zFract="0.17434472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.98619"
                           xFract="0.33783359"
                           y3="2.92516"
                           yFract="0.33092915"
                           z3="2.90092"
                           zFract="0.3505844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39054"
                           xFract="0.49671049"
                           y3="4.58348"
                           yFract="0.51853817"
                           z3="4.31639"
                           zFract="0.52164796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.97002"
                           xFract="0.33600425"
                           y3="3.03052"
                           yFract="0.34284873"
                           z3="5.44088"
                           zFract="0.65754577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20857"
                           xFract="0.47612386"
                           y3="4.86337"
                           yFract="0.55020268"
                           z3="6.76278"
                           zFract="0.81730113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7770"
                           xFract="0.31416751"
                           y3="6.16274"
                           yFract="0.69720299"
                           z3="8.23538"
                           zFract="0.99526901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4140"
                           xFract="0.49936457"
                           y3="7.1591"
                           yFract="0.80992317"
                           z3="1.25996"
                           zFract="0.15226974"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73494"
                           xFract="0.30940918"
                           y3="5.9014"
                           yFract="0.66763708"
                           z3="3.01717"
                           zFract="0.36463355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58966"
                           xFract="0.51923733"
                           y3="7.13997"
                           yFract="0.80775895"
                           z3="4.05167"
                           zFract="0.4896558"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84406"
                           xFract="0.32175414"
                           y3="6.02859"
                           yFract="0.68202633"
                           z3="5.47862"
                           zFract="0.66210675"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48281"
                           xFract="0.50714918"
                           y3="7.28728"
                           yFract="0.82442443"
                           z3="6.80578"
                           zFract="0.8224978"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92605"
                           xFract="0.67042578"
                           y3="8.65637"
                           yFract="0.97931229"
                           z3="0.17803"
                           zFract="0.02151543"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.85187"
                           xFract="0.77516563"
                           y3="1.87749"
                           yFract="0.21240416"
                           z3="1.26664"
                           zFract="0.15307703"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15495"
                           xFract="0.69632169"
                           y3="8.76676"
                           yFract="0.99180093"
                           z3="2.87059"
                           zFract="0.34691894"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.30756"
                           xFract="0.82671874"
                           y3="1.7073"
                           yFract="0.19315023"
                           z3="4.03178"
                           zFract="0.48725204"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2650"
                           xFract="0.70877186"
                           y3="8.6224"
                           yFract="0.9754692"
                           z3="5.25807"
                           zFract="0.63545266"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1155"
                           xFract="0.80499061"
                           y3="1.43521"
                           yFract="0.16236815"
                           z3="7.0930"
                           zFract="0.85720915"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5389"
                           xFract="0.62662673"
                           y3="3.29169"
                           yFract="0.37239541"
                           z3="8.01652"
                           zFract="0.96881916"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28893"
                           xFract="0.82461109"
                           y3="4.35487"
                           yFract="0.49267507"
                           z3="1.45675"
                           zFract="0.17605237"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79761"
                           xFract="0.65589511"
                           y3="3.19204"
                           yFract="0.36112181"
                           z3="3.09214"
                           zFract="0.37369388"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.53779"
                           xFract="0.85276512"
                           y3="4.4193"
                           yFract="0.49996417"
                           z3="4.25351"
                           zFract="0.51404874"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58193"
                           xFract="0.6314948"
                           y3="3.10803"
                           yFract="0.35161759"
                           z3="5.66777"
                           zFract="0.68496607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47139"
                           xFract="0.84525315"
                           y3="4.34783"
                           yFract="0.49187862"
                           z3="6.83271"
                           zFract="0.82575237"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.05307"
                           xFract="0.6847958"
                           y3="5.89762"
                           yFract="0.66720944"
                           z3="8.24392"
                           zFract="0.9963011"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.50347"
                           xFract="0.84888243"
                           y3="7.28736"
                           yFract="0.82443348"
                           z3="1.49344"
                           zFract="0.18048646"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86067"
                           xFract="0.66302921"
                           y3="5.61028"
                           yFract="0.63470209"
                           z3="2.79125"
                           zFract="0.33733047"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.54465"
                           xFract="0.8535412"
                           y3="7.15106"
                           yFract="0.80901359"
                           z3="3.91336"
                           zFract="0.47294065"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06176"
                           xFract="0.68577892"
                           y3="6.09725"
                           yFract="0.68979397"
                           z3="5.49905"
                           zFract="0.66457578"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.40978"
                           xFract="0.83828309"
                           y3="7.18028"
                           yFract="0.8123193"
                           z3="6.98441"
                           zFract="0.84408574"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s3s7s20;s34;s3s5;s34s39;s5s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.940">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.61649"
                           xFract="0.97480059"
                           y3="8.7549"
                           yFract="0.99045918"
                           z3="8.17954"
                           zFract="0.98852059"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71865"
                           xFract="0.19443428"
                           y3="1.57036"
                           yFract="0.17765794"
                           z3="1.28574"
                           zFract="0.15538532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.61409"
                           xFract="0.97452907"
                           y3="0.30932"
                           yFract="0.03499398"
                           z3="2.49984"
                           zFract="0.30211275"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53947"
                           xFract="0.17416329"
                           y3="1.34261"
                           yFract="0.15189213"
                           z3="4.07133"
                           zFract="0.49203177"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55649"
                           xFract="0.96801267"
                           y3="0.11079"
                           yFract="0.01253389"
                           z3="5.31213"
                           zFract="0.64198597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42346"
                           xFract="0.16103885"
                           y3="1.26549"
                           yFract="0.14316739"
                           z3="6.89135"
                           zFract="0.83283918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.77542"
                           xFract="0.99278065"
                           y3="2.74514"
                           yFract="0.31056313"
                           z3="0.06775"
                           zFract="0.00818778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68196"
                           xFract="0.19028347"
                           y3="4.29655"
                           yFract="0.48607721"
                           z3="1.17051"
                           zFract="0.14145945"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08597"
                           xFract="0.00972596"
                           y3="2.96297"
                           yFract="0.33520667"
                           z3="2.66739"
                           zFract="0.32236164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.36618"
                           xFract="0.15455865"
                           y3="4.46711"
                           yFract="0.50537301"
                           z3="4.47401"
                           zFract="0.54069679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06156"
                           xFract="0.0069644"
                           y3="2.73225"
                           yFract="0.30910486"
                           z3="5.54234"
                           zFract="0.6698075"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33142"
                           xFract="0.15062618"
                           y3="4.19371"
                           yFract="0.47444272"
                           z3="6.87317"
                           zFract="0.83064207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21085"
                           xFract="0.02385388"
                           y3="5.90572"
                           yFract="0.66812581"
                           z3="0.13963"
                           zFract="0.01687468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35931"
                           xFract="0.15378143"
                           y3="7.61734"
                           yFract="0.86176477"
                           z3="1.45276"
                           zFract="0.17557016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.22272"
                           xFract="0.02519675"
                           y3="5.6943"
                           yFract="0.64420744"
                           z3="2.6876"
                           zFract="0.32480408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29212"
                           xFract="0.1461801"
                           y3="7.58926"
                           yFract="0.85858802"
                           z3="4.06215"
                           zFract="0.49092234"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2390"
                           xFract="0.02703854"
                           y3="6.24324"
                           yFract="0.70631011"
                           z3="5.57785"
                           zFract="0.67409898"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51419"
                           xFract="0.17130331"
                           y3="7.67076"
                           yFract="0.86780828"
                           z3="6.89867"
                           zFract="0.83372382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94367"
                           xFract="0.33302322"
                           y3="8.8022"
                           yFract="0.99581033"
                           z3="0.19831"
                           zFract="0.02396633"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54096"
                           xFract="0.5137278"
                           y3="1.46046"
                           yFract="0.16522473"
                           z3="1.63181"
                           zFract="0.19720886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.12147"
                           xFract="0.35313809"
                           y3="8.68278"
                           yFract="0.98230011"
                           z3="2.68603"
                           zFract="0.32461434"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50164"
                           xFract="0.50927945"
                           y3="1.47874"
                           yFract="0.16729279"
                           z3="4.15048"
                           zFract="0.50159727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.07915"
                           xFract="0.34835034"
                           y3="8.73927"
                           yFract="0.98869093"
                           z3="5.44705"
                           zFract="0.65829143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4895"
                           xFract="0.50790603"
                           y3="1.06431"
                           yFract="0.1204075"
                           z3="6.88208"
                           zFract="0.83171887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1049"
                           xFract="0.35126349"
                           y3="2.68096"
                           yFract="0.30330232"
                           z3="8.03012"
                           zFract="0.97046276"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18514"
                           xFract="0.47347318"
                           y3="4.31073"
                           yFract="0.48768143"
                           z3="1.45418"
                           zFract="0.17574177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99245"
                           xFract="0.3385418"
                           y3="2.92109"
                           yFract="0.3304687"
                           z3="2.90953"
                           zFract="0.35162495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39175"
                           xFract="0.49684738"
                           y3="4.59223"
                           yFract="0.51952808"
                           z3="4.31133"
                           zFract="0.52103645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.98156"
                           xFract="0.33730979"
                           y3="3.02828"
                           yFract="0.34259532"
                           z3="5.42661"
                           zFract="0.6558212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21338"
                           xFract="0.47666803"
                           y3="4.8623"
                           yFract="0.55008163"
                           z3="6.76973"
                           zFract="0.81814106"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78608"
                           xFract="0.31519475"
                           y3="6.16515"
                           yFract="0.69747564"
                           z3="8.22859"
                           zFract="0.99444842"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40688"
                           xFract="0.49855907"
                           y3="7.14966"
                           yFract="0.8088552"
                           z3="1.26021"
                           zFract="0.15229995"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.73208"
                           xFract="0.30908562"
                           y3="5.90973"
                           yFract="0.66857946"
                           z3="3.0145"
                           zFract="0.36431087"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59397"
                           xFract="0.51972493"
                           y3="7.13462"
                           yFract="0.8071537"
                           z3="4.06667"
                           zFract="0.49146859"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85312"
                           xFract="0.32277912"
                           y3="6.0320"
                           yFract="0.68241211"
                           z3="5.48108"
                           zFract="0.66240405"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49368"
                           xFract="0.50837892"
                           y3="7.28101"
                           yFract="0.82371509"
                           z3="6.7988"
                           zFract="0.82165425"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.92247"
                           xFract="0.67002077"
                           y3="8.66586"
                           yFract="0.98038591"
                           z3="0.16891"
                           zFract="0.02041325"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.83659"
                           xFract="0.77343697"
                           y3="1.88491"
                           yFract="0.2132436"
                           z3="1.26864"
                           zFract="0.15331874"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.15249"
                           xFract="0.69604338"
                           y3="8.77099"
                           yFract="0.99227948"
                           z3="2.87119"
                           zFract="0.34699145"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32665"
                           xFract="0.82887843"
                           y3="1.69838"
                           yFract="0.19214109"
                           z3="4.02862"
                           zFract="0.48687014"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25867"
                           xFract="0.70805574"
                           y3="8.61958"
                           yFract="0.97515016"
                           z3="5.2567"
                           zFract="0.63528709"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.09918"
                           xFract="0.8031443"
                           y3="1.44725"
                           yFract="0.16373026"
                           z3="7.10132"
                           zFract="0.85821465"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53556"
                           xFract="0.62624887"
                           y3="3.28526"
                           yFract="0.37166797"
                           z3="8.02197"
                           zFract="0.96947781"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28673"
                           xFract="0.8243622"
                           y3="4.35579"
                           yFract="0.49277915"
                           z3="1.46011"
                           zFract="0.17645843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79914"
                           xFract="0.6560682"
                           y3="3.18182"
                           yFract="0.3599656"
                           z3="3.08003"
                           zFract="0.37223035"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.54726"
                           xFract="0.85383648"
                           y3="4.42859"
                           yFract="0.50101516"
                           z3="4.26184"
                           zFract="0.51505544"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57705"
                           xFract="0.63094272"
                           y3="3.12168"
                           yFract="0.35316184"
                           z3="5.67491"
                           zFract="0.68582896"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47582"
                           xFract="0.84575433"
                           y3="4.34224"
                           yFract="0.49124621"
                           z3="6.84694"
                           zFract="0.8274721"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.04017"
                           xFract="0.6833364"
                           y3="5.89173"
                           yFract="0.66654309"
                           z3="8.24253"
                           zFract="0.99613311"/>
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                           id="a50"
                           x3="7.48561"
                           xFract="0.84686189"
                           y3="7.29203"
                           yFract="0.8249618"
                           z3="1.4924"
                           zFract="0.18036077"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86211"
                           xFract="0.66319212"
                           y3="5.61598"
                           yFract="0.63534694"
                           z3="2.78495"
                           zFract="0.3365691"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5305"
                           xFract="0.85194039"
                           y3="7.14231"
                           yFract="0.80802368"
                           z3="3.9087"
                           zFract="0.47237747"/>
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                           id="a53"
                           x3="6.04967"
                           xFract="0.68441115"
                           y3="6.07284"
                           yFract="0.68703242"
                           z3="5.50877"
                           zFract="0.66575047"/>
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                           id="a54"
                           x3="7.43328"
                           xFract="0.84094169"
                           y3="7.17278"
                           yFract="0.81147081"
                           z3="6.9701"
                           zFract="0.84235634"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s3s7s20;s34;s3s5;s34s39;s5s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.941">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.60599"
                           xFract="0.9736127"
                           y3="8.74951"
                           yFract="0.9898494"
                           z3="8.17359"
                           zFract="0.98780152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72241"
                           xFract="0.19485966"
                           y3="1.57753"
                           yFract="0.17846909"
                           z3="1.28229"
                           zFract="0.15496838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.62495"
                           xFract="0.97575768"
                           y3="0.31293"
                           yFract="0.03540239"
                           z3="2.49832"
                           zFract="0.30192905"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54596"
                           xFract="0.17489752"
                           y3="1.35407"
                           yFract="0.15318862"
                           z3="4.07775"
                           zFract="0.49280764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5557"
                           xFract="0.96792329"
                           y3="0.10864"
                           yFract="0.01229066"
                           z3="5.30949"
                           zFract="0.64166691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4301"
                           xFract="0.16179005"
                           y3="1.27276"
                           yFract="0.14398986"
                           z3="6.89491"
                           zFract="0.83326941"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.76211"
                           xFract="0.99127487"
                           y3="2.7475"
                           yFract="0.31083012"
                           z3="0.08927"
                           zFract="0.01078853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68012"
                           xFract="0.1900753"
                           y3="4.29416"
                           yFract="0.48580683"
                           z3="1.17075"
                           zFract="0.14148846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09994"
                           xFract="0.01130641"
                           y3="2.97542"
                           yFract="0.33661516"
                           z3="2.67162"
                           zFract="0.32287285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35434"
                           xFract="0.15321917"
                           y3="4.4509"
                           yFract="0.50353914"
                           z3="4.47687"
                           zFract="0.54104243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05995"
                           xFract="0.00678226"
                           y3="2.73665"
                           yFract="0.30960264"
                           z3="5.55237"
                           zFract="0.67101965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3211"
                           xFract="0.14945866"
                           y3="4.18066"
                           yFract="0.47296635"
                           z3="6.87501"
                           zFract="0.83086444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21046"
                           xFract="0.02380976"
                           y3="5.90916"
                           yFract="0.66851498"
                           z3="0.12993"
                           zFract="0.01570241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35739"
                           xFract="0.15356422"
                           y3="7.60893"
                           yFract="0.86081333"
                           z3="1.43411"
                           zFract="0.17331626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21896"
                           xFract="0.02477138"
                           y3="5.68996"
                           yFract="0.64371645"
                           z3="2.68714"
                           zFract="0.32474848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29006"
                           xFract="0.14594704"
                           y3="7.59678"
                           yFract="0.85943877"
                           z3="4.04891"
                           zFract="0.48932225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22986"
                           xFract="0.02600452"
                           y3="6.24347"
                           yFract="0.70633613"
                           z3="5.57587"
                           zFract="0.67385969"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51619"
                           xFract="0.17152958"
                           y3="7.68149"
                           yFract="0.86902218"
                           z3="6.89657"
                           zFract="0.83347003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93885"
                           xFract="0.33247792"
                           y3="8.79801"
                           yFract="0.9953363"
                           z3="0.19961"
                           zFract="0.02412343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55665"
                           xFract="0.51550284"
                           y3="1.45591"
                           yFract="0.16470998"
                           z3="1.62443"
                           zFract="0.19631697"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13717"
                           xFract="0.35491426"
                           y3="8.68965"
                           yFract="0.98307732"
                           z3="2.69242"
                           zFract="0.32538659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49889"
                           xFract="0.50896834"
                           y3="1.48312"
                           yFract="0.1677883"
                           z3="4.14507"
                           zFract="0.50094346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09069"
                           xFract="0.34965588"
                           y3="8.74808"
                           yFract="0.98968762"
                           z3="5.45335"
                           zFract="0.6590528"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.4720"
                           xFract="0.50592622"
                           y3="1.06425"
                           yFract="0.12040071"
                           z3="6.87837"
                           zFract="0.83127051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10551"
                           xFract="0.3513325"
                           y3="2.68382"
                           yFract="0.30362587"
                           z3="8.02686"
                           zFract="0.97006878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19762"
                           xFract="0.47488507"
                           y3="4.29812"
                           yFract="0.48625483"
                           z3="1.46526"
                           zFract="0.17708082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99803"
                           xFract="0.33917307"
                           y3="2.91744"
                           yFract="0.33005577"
                           z3="2.91847"
                           zFract="0.35270537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39206"
                           xFract="0.49688245"
                           y3="4.60152"
                           yFract="0.52057908"
                           z3="4.30561"
                           zFract="0.52034517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.99323"
                           xFract="0.33863004"
                           y3="3.02453"
                           yFract="0.34217107"
                           z3="5.41337"
                           zFract="0.65422111"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21906"
                           xFract="0.47731062"
                           y3="4.85947"
                           yFract="0.54976147"
                           z3="6.77834"
                           zFract="0.8191816"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79454"
                           xFract="0.31615185"
                           y3="6.16641"
                           yFract="0.69761818"
                           z3="8.22175"
                           zFract="0.99362179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40044"
                           xFract="0.4978305"
                           y3="7.14003"
                           yFract="0.80776574"
                           z3="1.26209"
                           zFract="0.15252715"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72946"
                           xFract="0.30878922"
                           y3="5.91808"
                           yFract="0.66952412"
                           z3="3.0102"
                           zFract="0.3637912"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59734"
                           xFract="0.52010618"
                           y3="7.13084"
                           yFract="0.80672606"
                           z3="4.08141"
                           zFract="0.49324997"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86038"
                           xFract="0.32360046"
                           y3="6.03709"
                           yFract="0.68298795"
                           z3="5.48325"
                           zFract="0.6626663"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.50471"
                           xFract="0.50962677"
                           y3="7.27613"
                           yFract="0.823163"
                           z3="6.79262"
                           zFract="0.82090738"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91888"
                           xFract="0.66961462"
                           y3="8.67525"
                           yFract="0.98144822"
                           z3="0.15977"
                           zFract="0.01930866"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.8225"
                           xFract="0.77184294"
                           y3="1.89175"
                           yFract="0.21401743"
                           z3="1.27122"
                           zFract="0.15363054"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14847"
                           xFract="0.69558859"
                           y3="8.77558"
                           yFract="0.99279875"
                           z3="2.87048"
                           zFract="0.34690564"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.34547"
                           xFract="0.83100758"
                           y3="1.68977"
                           yFract="0.19116703"
                           z3="4.02603"
                           zFract="0.48655714"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25019"
                           xFract="0.70709638"
                           y3="8.61745"
                           yFract="0.97490919"
                           z3="5.25685"
                           zFract="0.63530522"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08257"
                           xFract="0.80126518"
                           y3="1.46007"
                           yFract="0.16518061"
                           z3="7.10819"
                           zFract="0.85904491"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53275"
                           xFract="0.62593097"
                           y3="3.27821"
                           yFract="0.37087039"
                           z3="8.02836"
                           zFract="0.97025006"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28536"
                           xFract="0.82420721"
                           y3="4.35652"
                           yFract="0.49286174"
                           z3="1.4624"
                           zFract="0.17673518"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8004"
                           xFract="0.65621074"
                           y3="3.1714"
                           yFract="0.35878677"
                           z3="3.06674"
                           zFract="0.37062422"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.55698"
                           xFract="0.85493612"
                           y3="4.43806"
                           yFract="0.50208652"
                           z3="4.27048"
                           zFract="0.51609961"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57344"
                           xFract="0.63053431"
                           y3="3.13442"
                           yFract="0.35460315"
                           z3="5.68172"
                           zFract="0.68665196"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.4807"
                           xFract="0.84630641"
                           y3="4.33705"
                           yFract="0.49065906"
                           z3="6.86142"
                           zFract="0.82922205"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.02623"
                           xFract="0.68175934"
                           y3="5.8847"
                           yFract="0.66574777"
                           z3="8.24182"
                           zFract="0.99604731"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46732"
                           xFract="0.84479271"
                           y3="7.29554"
                           yFract="0.8253589"
                           z3="1.49073"
                           zFract="0.18015895"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.86392"
                           xFract="0.66339689"
                           y3="5.62301"
                           yFract="0.63614226"
                           z3="2.77786"
                           zFract="0.33571225"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.5169"
                           xFract="0.85040179"
                           y3="7.1330"
                           yFract="0.80697042"
                           z3="3.90406"
                           zFract="0.47181672"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0380"
                           xFract="0.6830909"
                           y3="6.04611"
                           yFract="0.6840084"
                           z3="5.51841"
                           zFract="0.66691549"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.45742"
                           xFract="0.8436727"
                           y3="7.16645"
                           yFract="0.81075469"
                           z3="6.95565"
                           zFract="0.84061002"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s7s20;s34;s3s5;s34s36s39;s5s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.942">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.5959"
                           xFract="0.9724712"
                           y3="8.74553"
                           yFract="0.98939914"
                           z3="8.16857"
                           zFract="0.98719484"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72495"
                           xFract="0.19514701"
                           y3="1.58459"
                           yFract="0.17926781"
                           z3="1.28013"
                           zFract="0.15470734"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.63638"
                           xFract="0.97705078"
                           y3="0.31707"
                           yFract="0.03587076"
                           z3="2.4970"
                           zFract="0.30176953"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55237"
                           xFract="0.17562269"
                           y3="1.36548"
                           yFract="0.15447946"
                           z3="4.08423"
                           zFract="0.49359077"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55621"
                           xFract="0.96798099"
                           y3="0.10638"
                           yFract="0.01203498"
                           z3="5.30806"
                           zFract="0.64149409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43711"
                           xFract="0.1625831"
                           y3="1.28052"
                           yFract="0.14486776"
                           z3="6.89823"
                           zFract="0.83367065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74903"
                           xFract="0.9897951"
                           y3="2.75017"
                           yFract="0.31113218"
                           z3="0.11077"
                           zFract="0.01338687"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67843"
                           xFract="0.18988411"
                           y3="4.29124"
                           yFract="0.48547648"
                           z3="1.1714"
                           zFract="0.14156701"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11443"
                           xFract="0.01294569"
                           y3="2.98794"
                           yFract="0.33803157"
                           z3="2.67604"
                           zFract="0.32340702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.34229"
                           xFract="0.15185593"
                           y3="4.43405"
                           yFract="0.50163286"
                           z3="4.47802"
                           zFract="0.54118141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05741"
                           xFract="0.00649491"
                           y3="2.74035"
                           yFract="0.31002123"
                           z3="5.56239"
                           zFract="0.6722306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.31159"
                           xFract="0.14838278"
                           y3="4.1686"
                           yFract="0.47160198"
                           z3="6.87802"
                           zFract="0.83122821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20947"
                           xFract="0.02369776"
                           y3="5.91229"
                           yFract="0.66886908"
                           z3="0.11939"
                           zFract="0.01442862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35505"
                           xFract="0.15329949"
                           y3="7.59972"
                           yFract="0.85977138"
                           z3="1.41593"
                           zFract="0.17111915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21516"
                           xFract="0.02434148"
                           y3="5.68554"
                           yFract="0.64321641"
                           z3="2.68639"
                           zFract="0.32465785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28858"
                           xFract="0.14577961"
                           y3="7.60505"
                           yFract="0.86037438"
                           z3="4.03472"
                           zFract="0.48760735"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.21996"
                           xFract="0.02488451"
                           y3="6.24178"
                           yFract="0.70614494"
                           z3="5.57428"
                           zFract="0.67366754"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5177"
                           xFract="0.17170041"
                           y3="7.69195"
                           yFract="0.87020554"
                           z3="6.89434"
                           zFract="0.83320053"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93571"
                           xFract="0.33212269"
                           y3="8.79383"
                           yFract="0.99486341"
                           z3="0.19971"
                           zFract="0.02413552"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57162"
                           xFract="0.51719643"
                           y3="1.4517"
                           yFract="0.1642337"
                           z3="1.6160"
                           zFract="0.19529818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15279"
                           xFract="0.35668138"
                           y3="8.6967"
                           yFract="0.9838749"
                           z3="2.69994"
                           zFract="0.3262954"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49639"
                           xFract="0.50868551"
                           y3="1.48637"
                           yFract="0.16815598"
                           z3="4.14033"
                           zFract="0.50037061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10177"
                           xFract="0.35090939"
                           y3="8.75672"
                           yFract="0.99066508"
                           z3="5.45841"
                           zFract="0.65966432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45553"
                           xFract="0.50406294"
                           y3="1.06517"
                           yFract="0.12050479"
                           z3="6.8745"
                           zFract="0.83080281"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10644"
                           xFract="0.35143771"
                           y3="2.68779"
                           yFract="0.30407501"
                           z3="8.02341"
                           zFract="0.96965184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21039"
                           xFract="0.47632976"
                           y3="4.2867"
                           yFract="0.48496286"
                           z3="1.47582"
                           zFract="0.17835703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00289"
                           xFract="0.3397229"
                           y3="2.91425"
                           yFract="0.32969488"
                           z3="2.92758"
                           zFract="0.35380634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3915"
                           xFract="0.4968191"
                           y3="4.61121"
                           yFract="0.52167532"
                           z3="4.29915"
                           zFract="0.51956446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.00496"
                           xFract="0.33995708"
                           y3="3.01937"
                           yFract="0.34158731"
                           z3="5.40131"
                           zFract="0.65276362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22545"
                           xFract="0.47803353"
                           y3="4.85487"
                           yFract="0.54924106"
                           z3="6.78854"
                           zFract="0.8204143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80226"
                           xFract="0.31702523"
                           y3="6.16649"
                           yFract="0.69762723"
                           z3="8.21482"
                           zFract="0.99278428"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39474"
                           xFract="0.49718564"
                           y3="7.13032"
                           yFract="0.80666723"
                           z3="1.26561"
                           zFract="0.15295256"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72706"
                           xFract="0.3085177"
                           y3="5.92639"
                           yFract="0.67046424"
                           z3="3.00432"
                           zFract="0.36308059"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59979"
                           xFract="0.52038336"
                           y3="7.1287"
                           yFract="0.80648396"
                           z3="4.09579"
                           zFract="0.49498783"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86567"
                           xFract="0.32419893"
                           y3="6.04373"
                           yFract="0.68373915"
                           z3="5.48509"
                           zFract="0.66288867"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51586"
                           xFract="0.51088819"
                           y3="7.27275"
                           yFract="0.82278062"
                           z3="6.78732"
                           zFract="0.82026686"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91523"
                           xFract="0.66920169"
                           y3="8.68438"
                           yFract="0.98248112"
                           z3="0.15062"
                           zFract="0.01820285"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.80985"
                           xFract="0.77041182"
                           y3="1.8979"
                           yFract="0.21471319"
                           z3="1.27436"
                           zFract="0.15401002"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.14292"
                           xFract="0.69496071"
                           y3="8.78051"
                           yFract="0.99335649"
                           z3="2.86852"
                           zFract="0.34666877"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36391"
                           xFract="0.83309373"
                           y3="1.68161"
                           yFract="0.19024387"
                           z3="4.02396"
                           zFract="0.48630697"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23965"
                           xFract="0.70590397"
                           y3="8.61602"
                           yFract="0.97474741"
                           z3="5.25855"
                           zFract="0.63551067"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06578"
                           xFract="0.79936569"
                           y3="1.47363"
                           yFract="0.16671468"
                           z3="7.11354"
                           zFract="0.85969147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53046"
                           xFract="0.6256719"
                           y3="3.27056"
                           yFract="0.37000493"
                           z3="8.03565"
                           zFract="0.97113108"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28486"
                           xFract="0.82415065"
                           y3="4.35707"
                           yFract="0.49292396"
                           z3="1.46361"
                           zFract="0.17688142"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80147"
                           xFract="0.6563318"
                           y3="3.16093"
                           yFract="0.35760227"
                           z3="3.05259"
                           zFract="0.36891415"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.5668"
                           xFract="0.85604708"
                           y3="4.44762"
                           yFract="0.50316806"
                           z3="4.27939"
                           zFract="0.51717641"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57115"
                           xFract="0.63027524"
                           y3="3.14622"
                           yFract="0.3559381"
                           z3="5.68808"
                           zFract="0.68742059"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48598"
                           xFract="0.84690375"
                           y3="4.33226"
                           yFract="0.49011716"
                           z3="6.87615"
                           zFract="0.83100222"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="6.01149"
                           xFract="0.68009177"
                           y3="5.87667"
                           yFract="0.66483932"
                           z3="8.24172"
                           zFract="0.99603522"/>
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                           id="a50"
                           x3="7.44869"
                           xFract="0.84268506"
                           y3="7.29788"
                           yFract="0.82562362"
                           z3="1.48841"
                           zFract="0.17987857"/>
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                           id="a51"
                           x3="5.86606"
                           xFract="0.66363899"
                           y3="5.63127"
                           yFract="0.63707673"
                           z3="2.77003"
                           zFract="0.33476598"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.50384"
                           xFract="0.84892429"
                           y3="7.1232"
                           yFract="0.80586173"
                           z3="3.89954"
                           zFract="0.47127046"/>
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                           id="a53"
                           x3="6.02699"
                           xFract="0.68184532"
                           y3="6.01717"
                           yFract="0.68073436"
                           z3="5.52801"
                           zFract="0.66807568"/>
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                           id="a54"
                           x3="7.48171"
                           xFract="0.84642068"
                           y3="7.16117"
                           yFract="0.81015735"
                           z3="6.94117"
                           zFract="0.83886007"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s10s13s14;s14s15;s10s12s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s28s29;s18s30;s19s21;s8s10s14s15s16s26s28;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43s45;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s50s51;s28s30s34s36s41s46s48s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.943">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.58623"
                           xFract="0.97137721"
                           y3="8.7431"
                           yFract="0.98912423"
                           z3="8.1645"
                           zFract="0.98670296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72631"
                           xFract="0.19530087"
                           y3="1.5915"
                           yFract="0.18004955"
                           z3="1.27926"
                           zFract="0.1546022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.64835"
                           xFract="0.97840497"
                           y3="0.32164"
                           yFract="0.03638777"
                           z3="2.49582"
                           zFract="0.30162692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55864"
                           xFract="0.17633203"
                           y3="1.37673"
                           yFract="0.15575219"
                           z3="4.09078"
                           zFract="0.49438236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.55799"
                           xFract="0.96818237"
                           y3="0.10397"
                           yFract="0.01176233"
                           z3="5.30788"
                           zFract="0.64147234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44441"
                           xFract="0.16340897"
                           y3="1.28876"
                           yFract="0.14579997"
                           z3="6.90131"
                           zFract="0.83404287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.73625"
                           xFract="0.98834927"
                           y3="2.75309"
                           yFract="0.31146253"
                           z3="0.13215"
                           zFract="0.0159707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67697"
                           xFract="0.18971894"
                           y3="4.28787"
                           yFract="0.48509523"
                           z3="1.17242"
                           zFract="0.14169028"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12934"
                           xFract="0.01463249"
                           y3="3.00047"
                           yFract="0.33944912"
                           z3="2.68068"
                           zFract="0.32396778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33023"
                           xFract="0.15049156"
                           y3="4.41677"
                           yFract="0.49967794"
                           z3="4.4775"
                           zFract="0.54111856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.05382"
                           xFract="0.00608876"
                           y3="2.74318"
                           yFract="0.31034139"
                           z3="5.57236"
                           zFract="0.6734355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.30302"
                           xFract="0.14741323"
                           y3="4.1576"
                           yFract="0.47035753"
                           z3="6.88223"
                           zFract="0.831737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20789"
                           xFract="0.02351901"
                           y3="5.91505"
                           yFract="0.66918133"
                           z3="0.10806"
                           zFract="0.01305936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35234"
                           xFract="0.1529929"
                           y3="7.58978"
                           yFract="0.85864685"
                           z3="1.39836"
                           zFract="0.16899577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.21133"
                           xFract="0.02390818"
                           y3="5.68111"
                           yFract="0.64271523"
                           z3="2.6853"
                           zFract="0.32452612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28765"
                           xFract="0.1456744"
                           y3="7.61399"
                           yFract="0.86138578"
                           z3="4.01969"
                           zFract="0.48579093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20966"
                           xFract="0.02371925"
                           y3="6.23815"
                           yFract="0.70573427"
                           z3="5.57283"
                           zFract="0.6734923"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51867"
                           xFract="0.17181015"
                           y3="7.70202"
                           yFract="0.87134478"
                           z3="6.8919"
                           zFract="0.83290565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93434"
                           xFract="0.3319677"
                           y3="8.78972"
                           yFract="0.99439844"
                           z3="0.19869"
                           zFract="0.02401225"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58556"
                           xFract="0.51877349"
                           y3="1.44783"
                           yFract="0.16379588"
                           z3="1.60653"
                           zFract="0.1941537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1682"
                           xFract="0.35842474"
                           y3="8.70383"
                           yFract="0.98468153"
                           z3="2.70848"
                           zFract="0.32732748"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49429"
                           xFract="0.50844793"
                           y3="1.48844"
                           yFract="0.16839017"
                           z3="4.13632"
                           zFract="0.49988599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11218"
                           xFract="0.35208709"
                           y3="8.76502"
                           yFract="0.99160408"
                           z3="5.46207"
                           zFract="0.66010664"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44028"
                           xFract="0.50233767"
                           y3="1.06719"
                           yFract="0.12073332"
                           z3="6.87059"
                           zFract="0.83033027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10771"
                           xFract="0.35158139"
                           y3="2.69292"
                           yFract="0.30465538"
                           z3="8.01982"
                           zFract="0.96921798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22334"
                           xFract="0.47779482"
                           y3="4.27653"
                           yFract="0.48381231"
                           z3="1.48583"
                           zFract="0.17956677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00703"
                           xFract="0.34019126"
                           y3="2.91155"
                           yFract="0.32938942"
                           z3="2.9367"
                           zFract="0.35490852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.3901"
                           xFract="0.49666071"
                           y3="4.62118"
                           yFract="0.52280325"
                           z3="4.29191"
                           zFract="0.51868949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.0167"
                           xFract="0.34128525"
                           y3="3.01292"
                           yFract="0.34085761"
                           z3="5.39061"
                           zFract="0.6514705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23234"
                           xFract="0.47881301"
                           y3="4.84851"
                           yFract="0.54852154"
                           z3="6.80021"
                           zFract="0.82182465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.80912"
                           xFract="0.31780131"
                           y3="6.16533"
                           yFract="0.697496"
                           z3="8.20775"
                           zFract="0.99192985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38986"
                           xFract="0.49663356"
                           y3="7.12065"
                           yFract="0.80557324"
                           z3="1.27078"
                           zFract="0.15357736"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72486"
                           xFract="0.30826881"
                           y3="5.93461"
                           yFract="0.67139419"
                           z3="2.99695"
                           zFract="0.3621899"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60134"
                           xFract="0.52055871"
                           y3="7.1282"
                           yFract="0.80642739"
                           z3="4.10972"
                           zFract="0.49667131"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8689"
                           xFract="0.32456434"
                           y3="6.05177"
                           yFract="0.68464873"
                           z3="5.48659"
                           zFract="0.66306995"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5271"
                           xFract="0.51215979"
                           y3="7.27093"
                           yFract="0.82257472"
                           z3="6.78293"
                           zFract="0.81973631"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.91149"
                           xFract="0.66877858"
                           y3="8.6931"
                           yFract="0.98346763"
                           z3="0.14147"
                           zFract="0.01709705"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.79893"
                           xFract="0.76917642"
                           y3="1.90327"
                           yFract="0.21532071"
                           z3="1.27806"
                           zFract="0.15445717"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.13591"
                           xFract="0.69416766"
                           y3="8.78578"
                           yFract="0.9939527"
                           z3="2.86537"
                           zFract="0.34628809"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.38186"
                           xFract="0.83512445"
                           y3="1.67404"
                           yFract="0.18938746"
                           z3="4.02235"
                           zFract="0.4861124"/>
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                           id="a41"
                           x3="6.2272"
                           xFract="0.70449547"
                           y3="8.6153"
                           yFract="0.97466596"
                           z3="5.26181"
                           zFract="0.63590465"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.04891"
                           xFract="0.79745715"
                           y3="1.48791"
                           yFract="0.16833021"
                           z3="7.11731"
                           zFract="0.86014708"/>
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                           id="a43"
                           x3="5.52868"
                           xFract="0.62547052"
                           y3="3.26237"
                           yFract="0.36907838"
                           z3="8.04378"
                           zFract="0.97211361"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28522"
                           xFract="0.82419137"
                           y3="4.35746"
                           yFract="0.49296808"
                           z3="1.46373"
                           zFract="0.17689592"/>
                     <atom elementType="Cu"
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                           x3="5.80242"
                           xFract="0.65643927"
                           y3="3.15057"
                           yFract="0.35643023"
                           z3="3.03789"
                           zFract="0.36713762"/>
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                           id="a46"
                           x3="7.5766"
                           xFract="0.85715577"
                           y3="4.45717"
                           yFract="0.50424847"
                           z3="4.2885"
                           zFract="0.51827738"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57019"
                           xFract="0.63016663"
                           y3="3.15703"
                           yFract="0.35716106"
                           z3="5.6939"
                           zFract="0.68812395"/>
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                           id="a48"
                           x3="7.49161"
                           xFract="0.84754068"
                           y3="4.3279"
                           yFract="0.4896239"
                           z3="6.89112"
                           zFract="0.83281138"/>
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                           x3="5.99618"
                           xFract="0.67835972"
                           y3="5.86778"
                           yFract="0.66383358"
                           z3="8.24212"
                           zFract="0.99608356"/>
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                           id="a50"
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                           xFract="0.84055252"
                           y3="7.29907"
                           yFract="0.82575825"
                           z3="1.48542"
                           zFract="0.17951722"/>
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                           id="a51"
                           x3="5.86849"
                           xFract="0.6639139"
                           y3="5.6407"
                           yFract="0.63814357"
                           z3="2.76154"
                           zFract="0.33373994"/>
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                           id="a52"
                           x3="7.49131"
                           xFract="0.84750674"
                           y3="7.1130"
                           yFract="0.80470778"
                           z3="3.89525"
                           zFract="0.470752"/>
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                           id="a53"
                           x3="6.01687"
                           xFract="0.68070042"
                           y3="5.98618"
                           yFract="0.6772284"
                           z3="5.53759"
                           zFract="0.66923345"/>
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                           id="a54"
                           x3="7.50565"
                           xFract="0.84912906"
                           y3="7.15683"
                           yFract="0.80966636"
                           z3="6.92679"
                           zFract="0.8371222"/>
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                     <bond atomRefs2="a34 a39" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
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                     <bond atomRefs2="a44 a51" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.944">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.57698"
                           xFract="0.97033074"
                           y3="8.74232"
                           yFract="0.98903598"
                           z3="8.16141"
                           zFract="0.98632953"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72657"
                           xFract="0.19533029"
                           y3="1.59822"
                           yFract="0.1808098"
                           z3="1.27968"
                           zFract="0.15465295"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.66079"
                           xFract="0.97981233"
                           y3="0.32653"
                           yFract="0.03694099"
                           z3="2.49469"
                           zFract="0.30149036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56471"
                           xFract="0.17701874"
                           y3="1.38775"
                           yFract="0.15699891"
                           z3="4.09743"
                           zFract="0.49518603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.56099"
                           xFract="0.96852176"
                           y3="0.10137"
                           yFract="0.01146819"
                           z3="5.30896"
                           zFract="0.64160286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45193"
                           xFract="0.16425972"
                           y3="1.29749"
                           yFract="0.14678761"
                           z3="6.90417"
                           zFract="0.83438851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72385"
                           xFract="0.98694644"
                           y3="2.75619"
                           yFract="0.31181324"
                           z3="0.15331"
                           zFract="0.01852795"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67579"
                           xFract="0.18958544"
                           y3="4.28413"
                           yFract="0.48467212"
                           z3="1.17377"
                           zFract="0.14185343"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1446"
                           xFract="0.01635888"
                           y3="3.01297"
                           yFract="0.34086327"
                           z3="2.68555"
                           zFract="0.32455633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31836"
                           xFract="0.14914868"
                           y3="4.39925"
                           yFract="0.49769587"
                           z3="4.47535"
                           zFract="0.54085873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04906"
                           xFract="0.00555026"
                           y3="2.74496"
                           yFract="0.31054276"
                           z3="5.58226"
                           zFract="0.67463194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2955"
                           xFract="0.14656248"
                           y3="4.14771"
                           yFract="0.46923865"
                           z3="6.88765"
                           zFract="0.83239202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20575"
                           xFract="0.02327691"
                           y3="5.91736"
                           yFract="0.66944266"
                           z3="0.09603"
                           zFract="0.0116055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34931"
                           xFract="0.15265011"
                           y3="7.57922"
                           yFract="0.85745218"
                           z3="1.38155"
                           zFract="0.16696423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.20751"
                           xFract="0.02347602"
                           y3="5.67674"
                           yFract="0.64222084"
                           z3="2.68385"
                           zFract="0.32435088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28722"
                           xFract="0.14562575"
                           y3="7.62353"
                           yFract="0.86246505"
                           z3="4.00398"
                           zFract="0.48389233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19935"
                           xFract="0.02255286"
                           y3="6.23256"
                           yFract="0.70510186"
                           z3="5.57127"
                           zFract="0.67330377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51904"
                           xFract="0.17185201"
                           y3="7.71161"
                           yFract="0.87242972"
                           z3="6.88919"
                           zFract="0.83257814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.93476"
                           xFract="0.33201521"
                           y3="8.78574"
                           yFract="0.99394817"
                           z3="0.19663"
                           zFract="0.02376329"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59814"
                           xFract="0.52019669"
                           y3="1.44427"
                           yFract="0.16339313"
                           z3="1.59603"
                           zFract="0.19288475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.18329"
                           xFract="0.36013191"
                           y3="8.71099"
                           yFract="0.98549156"
                           z3="2.71792"
                           zFract="0.32846833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49272"
                           xFract="0.50827032"
                           y3="1.48933"
                           yFract="0.16849085"
                           z3="4.13306"
                           zFract="0.49949201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12175"
                           xFract="0.35316976"
                           y3="8.77284"
                           yFract="0.99248877"
                           z3="5.46416"
                           zFract="0.66035922"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42641"
                           xFract="0.50076853"
                           y3="1.07042"
                           yFract="0.12109874"
                           z3="6.86675"
                           zFract="0.8298662"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10932"
                           xFract="0.35176353"
                           y3="2.69925"
                           yFract="0.3053715"
                           z3="8.01613"
                           zFract="0.96877203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23633"
                           xFract="0.47926441"
                           y3="4.26766"
                           yFract="0.48280883"
                           z3="1.49526"
                           zFract="0.18070641"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01043"
                           xFract="0.34057591"
                           y3="2.90941"
                           yFract="0.32914732"
                           z3="2.94563"
                           zFract="0.35598773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38789"
                           xFract="0.49641069"
                           y3="4.63129"
                           yFract="0.52394701"
                           z3="4.28384"
                           zFract="0.5177142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.02837"
                           xFract="0.3426055"
                           y3="3.00532"
                           yFract="0.33999781"
                           z3="5.38142"
                           zFract="0.65035986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23947"
                           xFract="0.47961964"
                           y3="4.84044"
                           yFract="0.54760857"
                           z3="6.81319"
                           zFract="0.82339332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81504"
                           xFract="0.31847105"
                           y3="6.16292"
                           yFract="0.69722335"
                           z3="8.20051"
                           zFract="0.99105487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38583"
                           xFract="0.49617764"
                           y3="7.11115"
                           yFract="0.80449849"
                           z3="1.27759"
                           zFract="0.15440037"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.72283"
                           xFract="0.30803915"
                           y3="5.94269"
                           yFract="0.67230829"
                           z3="2.98816"
                           zFract="0.3611276"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60204"
                           xFract="0.5206379"
                           y3="7.12932"
                           yFract="0.8065541"
                           z3="4.12312"
                           zFract="0.49829074"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.87001"
                           xFract="0.32468992"
                           y3="6.06102"
                           yFract="0.6856952"
                           z3="5.4878"
                           zFract="0.66321618"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.53835"
                           xFract="0.51343253"
                           y3="7.27073"
                           yFract="0.82255209"
                           z3="6.77949"
                           zFract="0.81932058"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.90763"
                           xFract="0.66834189"
                           y3="8.70126"
                           yFract="0.98439078"
                           z3="0.13234"
                           zFract="0.01599366"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.79004"
                           xFract="0.76817068"
                           y3="1.90775"
                           yFract="0.21582754"
                           z3="1.28227"
                           zFract="0.15496596"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.12752"
                           xFract="0.69321848"
                           y3="8.79133"
                           yFract="0.99458058"
                           z3="2.86111"
                           zFract="0.34577325"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39918"
                           xFract="0.83708389"
                           y3="1.66715"
                           yFract="0.18860798"
                           z3="4.02116"
                           zFract="0.48596858"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21302"
                           xFract="0.70289126"
                           y3="8.6153"
                           yFract="0.97466596"
                           z3="5.2666"
                           zFract="0.63648354"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0321"
                           xFract="0.79555541"
                           y3="1.50287"
                           yFract="0.17002266"
                           z3="7.11943"
                           zFract="0.86040329"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52737"
                           xFract="0.62532232"
                           y3="3.25369"
                           yFract="0.3680964"
                           z3="8.05268"
                           zFract="0.9731892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.28647"
                           xFract="0.82433279"
                           y3="4.35774"
                           yFract="0.49299976"
                           z3="1.46279"
                           zFract="0.17678232"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80332"
                           xFract="0.65654109"
                           y3="3.14048"
                           yFract="0.35528872"
                           z3="3.02297"
                           zFract="0.36533449"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58625"
                           xFract="0.85824749"
                           y3="4.4666"
                           yFract="0.50531531"
                           z3="4.29773"
                           zFract="0.51939285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57059"
                           xFract="0.63021188"
                           y3="3.16684"
                           yFract="0.35827088"
                           z3="5.69906"
                           zFract="0.68874755"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.49753"
                           xFract="0.84821042"
                           y3="4.32397"
                           yFract="0.48917929"
                           z3="6.90631"
                           zFract="0.83464714"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9805"
                           xFract="0.67658581"
                           y3="5.85817"
                           yFract="0.66274638"
                           z3="8.24298"
                           zFract="0.99618749"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.41088"
                           xFract="0.83840754"
                           y3="7.29913"
                           yFract="0.82576504"
                           z3="1.48174"
                           zFract="0.17907248"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87114"
                           xFract="0.6642137"
                           y3="5.6512"
                           yFract="0.63933145"
                           z3="2.75244"
                           zFract="0.33264017"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4793"
                           xFract="0.84614803"
                           y3="7.10252"
                           yFract="0.80352216"
                           z3="3.89128"
                           zFract="0.47027222"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00782"
                           xFract="0.67967658"
                           y3="5.95331"
                           yFract="0.67350976"
                           z3="5.54717"
                           zFract="0.67039122"/>
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                           id="a54"
                           x3="7.52871"
                           xFract="0.85173788"
                           y3="7.15339"
                           yFract="0.80927718"
                           z3="6.91264"
                           zFract="0.83541214"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
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                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a53" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.945">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.56816"
                           xFract="0.96933292"
                           y3="8.7433"
                           yFract="0.98914685"
                           z3="8.15932"
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                           xFract="0.19524204"
                           y3="1.60469"
                           yFract="0.18154176"
                           z3="1.28136"
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                     <atom elementType="Cu"
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                           x3="8.67365"
                           xFract="0.98126721"
                           y3="0.33165"
                           yFract="0.03752022"
                           z3="2.49353"
                           zFract="0.30135017"/>
                     <atom elementType="Cu"
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                           y3="1.39845"
                           yFract="0.15820942"
                           z3="4.10418"
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                     <atom elementType="Cu"
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                           x3="8.56514"
                           xFract="0.96899126"
                           y3="0.09853"
                           yFract="0.01114689"
                           z3="5.31132"
                           zFract="0.64188807"/>
                     <atom elementType="Cu"
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                           x3="1.45962"
                           xFract="0.1651297"
                           y3="1.30667"
                           yFract="0.14782617"
                           z3="6.90684"
                           zFract="0.83471119"/>
                     <atom elementType="Cu"
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                           x3="8.71193"
                           xFract="0.9855979"
                           y3="2.75939"
                           yFract="0.31217526"
                           z3="0.17415"
                           zFract="0.02104652"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67497"
                           xFract="0.18949267"
                           y3="4.2801"
                           yFract="0.48421619"
                           z3="1.17542"
                           zFract="0.14205284"/>
                     <atom elementType="Cu"
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                           x3="0.16009"
                           xFract="0.0181113"
                           y3="3.02534"
                           yFract="0.34226271"
                           z3="2.69066"
                           zFract="0.32517389"/>
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                           id="a10"
                           x3="1.30691"
                           xFract="0.14785332"
                           y3="4.38167"
                           yFract="0.49570701"
                           z3="4.47167"
                           zFract="0.54041399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04304"
                           xFract="0.0048692"
                           y3="2.74557"
                           yFract="0.31061177"
                           z3="5.59206"
                           zFract="0.6758163"/>
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                           x3="1.28913"
                           xFract="0.14584183"
                           y3="4.13899"
                           yFract="0.46825214"
                           z3="6.89427"
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                           xFract="0.02297597"
                           y3="5.91916"
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                           z3="0.08338"
                           zFract="0.01007671"/>
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                           xFract="0.15227565"
                           y3="7.56812"
                           yFract="0.85619641"
                           z3="1.36563"
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                           xFract="0.02304838"
                           y3="5.6725"
                           yFract="0.64174116"
                           z3="2.6820"
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                           yFract="0.86360203"
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                           z3="5.56933"
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                           y3="7.72064"
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                           xFract="0.33226976"
                           y3="8.78193"
                           yFract="0.99351714"
                           z3="0.19363"
                           zFract="0.02340073"/>
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                           xFract="0.52142983"
                           y3="1.44104"
                           yFract="0.16302771"
                           z3="1.58455"
                           zFract="0.19149736"/>
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                           xFract="0.36178816"
                           y3="8.7181"
                           yFract="0.98629593"
                           z3="2.72814"
                           zFract="0.32970345"/>
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                           x3="4.4918"
                           xFract="0.50816623"
                           y3="1.48905"
                           yFract="0.16845918"
                           z3="4.13058"
                           zFract="0.4991923"/>
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                           xFract="0.35413704"
                           y3="8.78002"
                           yFract="0.99330106"
                           z3="5.46456"
                           zFract="0.66040756"/>
                     <atom elementType="Cu"
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                           xFract="0.49937475"
                           y3="1.07497"
                           yFract="0.12161349"
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                           y3="2.7068"
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                           z3="8.0124"
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                           zFract="0.18177233"/>
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                           y3="2.90786"
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                           xFract="0.49607016"
                           y3="4.64139"
                           yFract="0.52508965"
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                           zFract="0.51663861"/>
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                           z3="5.37389"
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                           xFract="0.48042401"
                           y3="4.83076"
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                           zFract="0.82509976"/>
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                           yFract="0.69681155"
                           z3="8.19308"
                           zFract="0.99015694"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s25s28s29;s18s30;s19s21;s8s10s14s15s16s28s32;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.946">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55978"
                           xFract="0.96838487"
                           y3="8.74611"
                           yFract="0.98946475"
                           z3="8.15823"
                           zFract="0.98594522"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7241"
                           xFract="0.19505085"
                           y3="1.61085"
                           yFract="0.18223865"
                           z3="1.28425"
                           zFract="0.15520525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68687"
                           xFract="0.98276282"
                           y3="0.33689"
                           yFract="0.03811303"
                           z3="2.49225"
                           zFract="0.30119548"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57585"
                           xFract="0.17827903"
                           y3="1.40875"
                           yFract="0.15937468"
                           z3="4.11108"
                           zFract="0.49683567"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57036"
                           xFract="0.96958181"
                           y3="0.09542"
                           yFract="0.01079505"
                           z3="5.31495"
                           zFract="0.64232677"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46741"
                           xFract="0.166011"
                           y3="1.31629"
                           yFract="0.1489145"
                           z3="6.90932"
                           zFract="0.8350109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70058"
                           xFract="0.98431385"
                           y3="2.76264"
                           yFract="0.31254294"
                           z3="0.19457"
                           zFract="0.02351434"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67456"
                           xFract="0.18944629"
                           y3="4.27587"
                           yFract="0.48373765"
                           z3="1.17732"
                           zFract="0.14228246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1757"
                           xFract="0.01987729"
                           y3="3.03751"
                           yFract="0.34363952"
                           z3="2.69603"
                           zFract="0.32582287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2961"
                           xFract="0.14663036"
                           y3="4.3642"
                           yFract="0.49373059"
                           z3="4.46655"
                           zFract="0.53979523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03568"
                           xFract="0.00403655"
                           y3="2.74489"
                           yFract="0.31053484"
                           z3="5.60177"
                           zFract="0.67698978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28401"
                           xFract="0.1452626"
                           y3="4.13145"
                           yFract="0.46739912"
                           z3="6.90208"
                           zFract="0.83413593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19994"
                           xFract="0.02261961"
                           y3="5.92038"
                           yFract="0.66978432"
                           z3="0.07019"
                           zFract="0.00848266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34247"
                           xFract="0.15187629"
                           y3="7.55659"
                           yFract="0.854892"
                           z3="1.35067"
                           zFract="0.1632323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.2000"
                           xFract="0.0226264"
                           y3="5.66848"
                           yFract="0.64128637"
                           z3="2.67973"
                           zFract="0.32385297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28759"
                           xFract="0.14566761"
                           y3="7.64404"
                           yFract="0.86478539"
                           z3="3.97095"
                           zFract="0.47990056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.18034"
                           xFract="0.02040222"
                           y3="6.21533"
                           yFract="0.7031526"
                           z3="5.56675"
                           zFract="0.67275751"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5178"
                           xFract="0.17171172"
                           y3="7.72903"
                           yFract="0.87440048"
                           z3="6.88271"
                           zFract="0.83179501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.94107"
                           xFract="0.33272908"
                           y3="8.77834"
                           yFract="0.993111"
                           z3="0.18982"
                           zFract="0.02294028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61793"
                           xFract="0.52243557"
                           y3="1.43812"
                           yFract="0.16269737"
                           z3="1.57212"
                           zFract="0.18999516"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21203"
                           xFract="0.36338332"
                           y3="8.72511"
                           yFract="0.98708898"
                           z3="2.7390"
                           zFract="0.33101591"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49168"
                           xFract="0.50815266"
                           y3="1.48761"
                           yFract="0.16829627"
                           z3="4.1289"
                           zFract="0.49898927"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13768"
                           xFract="0.35497196"
                           y3="8.7864"
                           yFract="0.99402284"
                           z3="5.46316"
                           zFract="0.66023837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40344"
                           xFract="0.49816989"
                           y3="1.08093"
                           yFract="0.12228775"
                           z3="6.8597"
                           zFract="0.82901419"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11348"
                           xFract="0.35223416"
                           y3="2.71557"
                           yFract="0.30721781"
                           z3="8.00869"
                           zFract="0.96787288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2619"
                           xFract="0.48215719"
                           y3="4.25408"
                           yFract="0.4812725"
                           z3="1.51228"
                           zFract="0.18276332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01501"
                           xFract="0.34109406"
                           y3="2.90698"
                           yFract="0.32887241"
                           z3="2.96224"
                           zFract="0.3579951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38107"
                           xFract="0.49563913"
                           y3="4.65136"
                           yFract="0.52621757"
                           z3="4.26518"
                           zFract="0.51545909"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.05129"
                           xFract="0.34519848"
                           y3="2.98721"
                           yFract="0.33794899"
                           z3="5.36817"
                           zFract="0.64875856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25336"
                           xFract="0.48119104"
                           y3="4.81957"
                           yFract="0.5452475"
                           z3="6.84236"
                           zFract="0.8269186"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82383"
                           xFract="0.31946548"
                           y3="6.15442"
                           yFract="0.69626173"
                           z3="8.18546"
                           zFract="0.98923604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38039"
                           xFract="0.4955622"
                           y3="7.0931"
                           yFract="0.80245646"
                           z3="1.2960"
                           zFract="0.15662527"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71923"
                           xFract="0.30763188"
                           y3="5.95824"
                           yFract="0.6740675"
                           z3="2.96661"
                           zFract="0.35852323"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6012"
                           xFract="0.52054287"
                           y3="7.1362"
                           yFract="0.80733245"
                           z3="4.14813"
                           zFract="0.50131327"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86593"
                           xFract="0.32422834"
                           y3="6.08246"
                           yFract="0.68812075"
                           z3="5.48949"
                           zFract="0.66342042"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.56075"
                           xFract="0.51596668"
                           y3="7.27511"
                           yFract="0.82304761"
                           z3="6.77556"
                           zFract="0.81884563"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89947"
                           xFract="0.66741873"
                           y3="8.71548"
                           yFract="0.98599952"
                           z3="0.11416"
                           zFract="0.01379656"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.7795"
                           xFract="0.76697827"
                           y3="1.91356"
                           yFract="0.21648483"
                           z3="1.29204"
                           zFract="0.1561467"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.1070"
                           xFract="0.69089701"
                           y3="8.8031"
                           yFract="0.99591215"
                           z3="2.84975"
                           zFract="0.34440036"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.43151"
                           xFract="0.84074145"
                           y3="1.65574"
                           yFract="0.18731715"
                           z3="4.0198"
                           zFract="0.48580422"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18031"
                           xFract="0.69919072"
                           y3="8.6175"
                           yFract="0.97491485"
                           z3="5.2806"
                           zFract="0.63817548"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.99918"
                           xFract="0.7918311"
                           y3="1.53452"
                           yFract="0.17360329"
                           z3="7.11861"
                           zFract="0.86030419"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52617"
                           xFract="0.62518656"
                           y3="3.23506"
                           yFract="0.36598875"
                           z3="8.07252"
                           zFract="0.97558692"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29155"
                           xFract="0.8249075"
                           y3="4.35809"
                           yFract="0.49303936"
                           z3="1.45778"
                           zFract="0.17617684"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80508"
                           xFract="0.6567402"
                           y3="3.1217"
                           yFract="0.35316411"
                           z3="2.99376"
                           zFract="0.36180438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60466"
                           xFract="0.86033025"
                           y3="4.48472"
                           yFract="0.50736526"
                           z3="4.31633"
                           zFract="0.52164071"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.57551"
                           xFract="0.63076849"
                           y3="3.18339"
                           yFract="0.36014322"
                           z3="5.70701"
                           zFract="0.68970833"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51006"
                           xFract="0.84962797"
                           y3="4.31747"
                           yFract="0.48844394"
                           z3="6.93732"
                           zFract="0.83839478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.94884"
                           xFract="0.67300406"
                           y3="5.83725"
                           yFract="0.66037966"
                           z3="8.24588"
                           zFract="0.99653797"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.37305"
                           xFract="0.83412776"
                           y3="7.29609"
                           yFract="0.82542112"
                           z3="1.47224"
                           zFract="0.17792438"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87689"
                           xFract="0.66486421"
                           y3="5.67493"
                           yFract="0.64201608"
                           z3="2.73272"
                           zFract="0.33025696"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45679"
                           xFract="0.84360143"
                           y3="7.08129"
                           yFract="0.80112037"
                           z3="3.88474"
                           zFract="0.46948184"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99358"
                           xFract="0.67806558"
                           y3="5.88282"
                           yFract="0.66553508"
                           z3="5.56632"
                           zFract="0.67270555"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.57015"
                           xFract="0.85642607"
                           y3="7.14916"
                           yFract="0.80879864"
                           z3="6.88561"
                           zFract="0.83214548"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s25s28s29;s18s30;s19s21;s8s10s14s15s16s28s32;s21s23s28s33;s10s16s17s18s28s30s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.947">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.55181"
                           xFract="0.96748321"
                           y3="8.75084"
                           yFract="0.98999987"
                           z3="8.15816"
                           zFract="0.98593676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72159"
                           xFract="0.19476689"
                           y3="1.61663"
                           yFract="0.18289256"
                           z3="1.28826"
                           zFract="0.15568987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.70036"
                           xFract="0.98428897"
                           y3="0.34217"
                           yFract="0.03871037"
                           z3="2.4908"
                           zFract="0.30102024"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58077"
                           xFract="0.17883564"
                           y3="1.41858"
                           yFract="0.16048677"
                           z3="4.11812"
                           zFract="0.49768647"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.57656"
                           xFract="0.97028323"
                           y3="0.09202"
                           yFract="0.0104104"
                           z3="5.31984"
                           zFract="0.64291774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47526"
                           xFract="0.16689909"
                           y3="1.32629"
                           yFract="0.15004582"
                           z3="6.91164"
                           zFract="0.83529128"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68993"
                           xFract="0.983109"
                           y3="2.76584"
                           yFract="0.31290496"
                           z3="0.21446"
                           zFract="0.0259181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67461"
                           xFract="0.18945195"
                           y3="4.27153"
                           yFract="0.48324665"
                           z3="1.17943"
                           zFract="0.14253746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19129"
                           xFract="0.02164102"
                           y3="3.04939"
                           yFract="0.34498353"
                           z3="2.70164"
                           zFract="0.32650085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.28614"
                           xFract="0.14550357"
                           y3="4.34699"
                           yFract="0.49178359"
                           z3="4.46013"
                           zFract="0.53901935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.02694"
                           xFract="0.00304778"
                           y3="2.74285"
                           yFract="0.31030406"
                           z3="5.61139"
                           zFract="0.67815238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2802"
                           xFract="0.14483156"
                           y3="4.12511"
                           yFract="0.46668187"
                           z3="6.9110"
                           zFract="0.83521394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19634"
                           xFract="0.02221233"
                           y3="5.92094"
                           yFract="0.66984767"
                           z3="0.05654"
                           zFract="0.00683302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33876"
                           xFract="0.15145657"
                           y3="7.54473"
                           yFract="0.85355025"
                           z3="1.33674"
                           zFract="0.16154882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19636"
                           xFract="0.0222146"
                           y3="5.66473"
                           yFract="0.64086213"
                           z3="2.6770"
                           zFract="0.32352304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28828"
                           xFract="0.14574567"
                           y3="7.65482"
                           yFract="0.86600495"
                           z3="3.95389"
                           zFract="0.47783881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17241"
                           xFract="0.01950508"
                           y3="6.20365"
                           yFract="0.70183122"
                           z3="5.56329"
                           zFract="0.67233936"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51608"
                           xFract="0.17151713"
                           y3="7.73674"
                           yFract="0.87527273"
                           z3="6.87887"
                           zFract="0.83133093"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.9469"
                           xFract="0.33338864"
                           y3="8.77501"
                           yFract="0.99273427"
                           z3="0.18532"
                           zFract="0.02239645"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62453"
                           xFract="0.52318224"
                           y3="1.43552"
                           yFract="0.16240322"
                           z3="1.55877"
                           zFract="0.18838177"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22548"
                           xFract="0.36490494"
                           y3="8.73197"
                           yFract="0.98786507"
                           z3="2.75036"
                           zFract="0.3323888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49248"
                           xFract="0.50824316"
                           y3="1.48506"
                           yFract="0.16800778"
                           z3="4.12802"
                           zFract="0.49888292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14374"
                           xFract="0.35565754"
                           y3="8.79185"
                           yFract="0.99463941"
                           z3="5.45992"
                           zFract="0.65984681"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.39457"
                           xFract="0.49716641"
                           y3="1.08838"
                           yFract="0.12313059"
                           z3="6.8567"
                           zFract="0.82865163"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11597"
                           xFract="0.35251586"
                           y3="2.72557"
                           yFract="0.30834913"
                           z3="8.0051"
                           zFract="0.96743902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2742"
                           xFract="0.48354871"
                           y3="4.24947"
                           yFract="0.48075096"
                           z3="1.51981"
                           zFract="0.18367335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01625"
                           xFract="0.34123434"
                           y3="2.9068"
                           yFract="0.32885204"
                           z3="2.96959"
                           zFract="0.35888337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37645"
                           xFract="0.49511646"
                           y3="4.66108"
                           yFract="0.52731722"
                           z3="4.2546"
                           zFract="0.51418047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.06244"
                           xFract="0.34645991"
                           y3="2.97702"
                           yFract="0.33679617"
                           z3="5.36438"
                           zFract="0.64830053"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25953"
                           xFract="0.48188907"
                           y3="4.80698"
                           yFract="0.54382317"
                           z3="6.85813"
                           zFract="0.82882445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82662"
                           xFract="0.31978112"
                           y3="6.1484"
                           yFract="0.69558067"
                           z3="8.17764"
                           zFract="0.98829097"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37891"
                           xFract="0.49539476"
                           y3="7.08475"
                           yFract="0.80151181"
                           z3="1.30748"
                           zFract="0.15801266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71763"
                           xFract="0.30745087"
                           y3="5.96564"
                           yFract="0.67490467"
                           z3="2.95402"
                           zFract="0.35700169"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59982"
                           xFract="0.52038675"
                           y3="7.14176"
                           yFract="0.80796146"
                           z3="4.15965"
                           zFract="0.50270549"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.86084"
                           xFract="0.3236525"
                           y3="6.09428"
                           yFract="0.68945797"
                           z3="5.4901"
                           zFract="0.66349414"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5718"
                           xFract="0.51721679"
                           y3="7.27956"
                           yFract="0.82355105"
                           z3="6.77504"
                           zFract="0.81878279"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89516"
                           xFract="0.66693113"
                           y3="8.72135"
                           yFract="0.98666361"
                           z3="0.10512"
                           zFract="0.01270405"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.77839"
                           xFract="0.76685269"
                           y3="1.91459"
                           yFract="0.21660136"
                           z3="1.2975"
                           zFract="0.15680655"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.09513"
                           xFract="0.68955413"
                           y3="8.80919"
                           yFract="0.99660112"
                           z3="2.8429"
                           zFract="0.34357252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.44628"
                           xFract="0.84241241"
                           y3="1.6513"
                           yFract="0.18681484"
                           z3="4.01951"
                           zFract="0.48576918"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.16226"
                           xFract="0.69714868"
                           y3="8.61974"
                           yFract="0.97516827"
                           z3="5.28967"
                           zFract="0.63927161"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.98334"
                           xFract="0.79003909"
                           y3="1.55105"
                           yFract="0.17547336"
                           z3="7.11562"
                           zFract="0.85994284"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52623"
                           xFract="0.62519335"
                           y3="3.22522"
                           yFract="0.36487553"
                           z3="8.08331"
                           zFract="0.97689092"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29532"
                           xFract="0.82533401"
                           y3="4.35826"
                           yFract="0.49305859"
                           z3="1.45381"
                           zFract="0.17569706"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80601"
                           xFract="0.65684542"
                           y3="3.1133"
                           yFract="0.3522138"
                           z3="2.98011"
                           zFract="0.36015474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61318"
                           xFract="0.86129414"
                           y3="4.49318"
                           yFract="0.50832236"
                           z3="4.32554"
                           zFract="0.52275377"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58002"
                           xFract="0.63127872"
                           y3="3.19013"
                           yFract="0.36090573"
                           z3="5.7096"
                           zFract="0.69002134"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.51654"
                           xFract="0.85036106"
                           y3="4.31491"
                           yFract="0.48815432"
                           z3="6.95309"
                           zFract="0.84030063"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.93325"
                           xFract="0.67124033"
                           y3="5.82616"
                           yFract="0.65912502"
                           z3="8.2479"
                           zFract="0.99678209"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35443"
                           xFract="0.83202124"
                           y3="7.29312"
                           yFract="0.82508512"
                           z3="1.4664"
                           zFract="0.1772186"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.87987"
                           xFract="0.66520134"
                           y3="5.68789"
                           yFract="0.64348227"
                           z3="2.72228"
                           zFract="0.32899525"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44625"
                           xFract="0.84240902"
                           y3="7.07089"
                           yFract="0.7999438"
                           z3="3.88237"
                           zFract="0.46919542"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98857"
                           xFract="0.67749879"
                           y3="5.84572"
                           yFract="0.66133789"
                           z3="5.57589"
                           zFract="0.67386211"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.58759"
                           xFract="0.85839909"
                           y3="7.14845"
                           yFract="0.80871831"
                           z3="6.87302"
                           zFract="0.83062395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s20s22s26;s27;s4s10s12s22s25s27s28;s25s28s29;s18s30;s19s21;s8s10s14s15s16s28s32;s21s23s28s33;s10s18s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.948">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54426"
                           xFract="0.96662906"
                           y3="8.75751"
                           yFract="0.99075446"
                           z3="8.1591"
                           zFract="0.98605036"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71842"
                           xFract="0.19440826"
                           y3="1.62196"
                           yFract="0.18349555"
                           z3="1.2933"
                           zFract="0.15629897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71404"
                           xFract="0.98583661"
                           y3="0.34741"
                           yFract="0.03930318"
                           z3="2.4891"
                           zFract="0.30081479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58512"
                           xFract="0.17932777"
                           y3="1.42785"
                           yFract="0.1615355"
                           z3="4.12533"
                           zFract="0.49855782"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.58363"
                           xFract="0.97108307"
                           y3="0.08832"
                           yFract="0.00999182"
                           z3="5.32595"
                           zFract="0.64365615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48314"
                           xFract="0.16779057"
                           y3="1.33663"
                           yFract="0.1512156"
                           z3="6.91382"
                           zFract="0.83555474"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68009"
                           xFract="0.98199578"
                           y3="2.76893"
                           yFract="0.31325454"
                           z3="0.23367"
                           zFract="0.02823968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67518"
                           xFract="0.18951643"
                           y3="4.26717"
                           yFract="0.4827534"
                           z3="1.18171"
                           zFract="0.142813"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20672"
                           xFract="0.02338664"
                           y3="3.06086"
                           yFract="0.34628116"
                           z3="2.70748"
                           zFract="0.32720663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27726"
                           xFract="0.14449895"
                           y3="4.33014"
                           yFract="0.48987732"
                           z3="4.45258"
                           zFract="0.53810691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0168"
                           xFract="0.00190062"
                           y3="2.73942"
                           yFract="0.30991601"
                           z3="5.62095"
                           zFract="0.67930774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27774"
                           xFract="0.14455326"
                           y3="4.11997"
                           yFract="0.46610037"
                           z3="6.92095"
                           zFract="0.83641642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19235"
                           xFract="0.02176094"
                           y3="5.92081"
                           yFract="0.66983297"
                           z3="0.04253"
                           zFract="0.00513987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33494"
                           xFract="0.15102441"
                           y3="7.53265"
                           yFract="0.85218362"
                           z3="1.32388"
                           zFract="0.15999465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.19284"
                           xFract="0.02181637"
                           y3="5.66134"
                           yFract="0.64047861"
                           z3="2.67381"
                           zFract="0.32313752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28921"
                           xFract="0.14585088"
                           y3="7.66582"
                           yFract="0.86724941"
                           z3="3.93662"
                           zFract="0.47575168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16599"
                           xFract="0.01877878"
                           y3="6.18992"
                           yFract="0.70027791"
                           z3="5.55872"
                           zFract="0.67178707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51359"
                           xFract="0.17123544"
                           y3="7.74373"
                           yFract="0.87606352"
                           z3="6.87461"
                           zFract="0.8308161"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.95445"
                           xFract="0.33424278"
                           y3="8.77194"
                           yFract="0.99238695"
                           z3="0.18025"
                           zFract="0.02178372"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62861"
                           xFract="0.52364382"
                           y3="1.43326"
                           yFract="0.16214754"
                           z3="1.54454"
                           zFract="0.18666204"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23822"
                           xFract="0.36634624"
                           y3="8.73863"
                           yFract="0.98861853"
                           z3="2.76208"
                           zFract="0.3338052"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49434"
                           xFract="0.50845359"
                           y3="1.48146"
                           yFract="0.16760051"
                           z3="4.12792"
                           zFract="0.49887083"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14837"
                           xFract="0.35618134"
                           y3="8.79627"
                           yFract="0.99513945"
                           z3="5.45481"
                           zFract="0.65922925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38757"
                           xFract="0.49637449"
                           y3="1.09738"
                           yFract="0.12414877"
                           z3="6.85414"
                           zFract="0.82834224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11868"
                           xFract="0.35282245"
                           y3="2.73676"
                           yFract="0.30961508"
                           z3="8.0017"
                           zFract="0.96702812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28597"
                           xFract="0.48488028"
                           y3="4.24639"
                           yFract="0.48040251"
                           z3="1.52667"
                           zFract="0.1845024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01684"
                           xFract="0.34130109"
                           y3="2.90737"
                           yFract="0.32891653"
                           z3="2.97609"
                           zFract="0.35966891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37104"
                           xFract="0.49450442"
                           y3="4.67042"
                           yFract="0.52837387"
                           z3="4.24322"
                           zFract="0.51280516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07333"
                           xFract="0.34769191"
                           y3="2.96631"
                           yFract="0.33558453"
                           z3="5.36263"
                           zFract="0.64808903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26479"
                           xFract="0.48248414"
                           y3="4.79314"
                           yFract="0.54225743"
                           z3="6.87437"
                           zFract="0.8307871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82834"
                           xFract="0.31997571"
                           y3="6.1413"
                           yFract="0.69477744"
                           z3="8.16966"
                           zFract="0.98732656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3782"
                           xFract="0.49531444"
                           y3="7.07699"
                           yFract="0.8006339"
                           z3="1.32035"
                           zFract="0.15956804"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71612"
                           xFract="0.30728004"
                           y3="5.97274"
                           yFract="0.67570791"
                           z3="2.94033"
                           zFract="0.35534721"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59795"
                           xFract="0.52017519"
                           y3="7.14856"
                           yFract="0.80873076"
                           z3="4.1705"
                           zFract="0.50401674"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.85384"
                           xFract="0.32286057"
                           y3="6.10659"
                           yFract="0.69085063"
                           z3="5.49064"
                           zFract="0.66355941"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.58267"
                           xFract="0.51844654"
                           y3="7.28537"
                           yFract="0.82420834"
                           z3="6.77546"
                           zFract="0.81883354"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89073"
                           xFract="0.66642996"
                           y3="8.72629"
                           yFract="0.98722248"
                           z3="0.09613"
                           zFract="0.01161758"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.78033"
                           xFract="0.76707217"
                           y3="1.91418"
                           yFract="0.21655498"
                           z3="1.30328"
                           zFract="0.15750508"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.08238"
                           xFract="0.6881117"
                           y3="8.8153"
                           yFract="0.99729236"
                           z3="2.83545"
                           zFract="0.34267217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.45998"
                           xFract="0.84396232"
                           y3="1.64771"
                           yFract="0.1864087"
                           z3="4.01942"
                           zFract="0.4857583"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.14341"
                           xFract="0.69501615"
                           y3="8.62279"
                           yFract="0.97551332"
                           z3="5.29998"
                           zFract="0.6405176"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.9681"
                           xFract="0.78831496"
                           y3="1.56791"
                           yFract="0.17738076"
                           z3="7.11092"
                           zFract="0.85937484"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52672"
                           xFract="0.62524878"
                           y3="3.21511"
                           yFract="0.36373176"
                           z3="8.09458"
                           zFract="0.97825293"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.29985"
                           xFract="0.82584649"
                           y3="4.35851"
                           yFract="0.49308687"
                           z3="1.44895"
                           zFract="0.17510971"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80697"
                           xFract="0.65695402"
                           y3="3.10572"
                           yFract="0.35135626"
                           z3="2.9675"
                           zFract="0.35863079"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62112"
                           xFract="0.86219241"
                           y3="4.50109"
                           yFract="0.50921723"
                           z3="4.33459"
                           zFract="0.52384749"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.58588"
                           xFract="0.63194167"
                           y3="3.19584"
                           yFract="0.36155171"
                           z3="5.71115"
                           zFract="0.69020866"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52308"
                           xFract="0.85110095"
                           y3="4.31281"
                           yFract="0.48791674"
                           z3="6.9690"
                           zFract="0.8422234"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.91803"
                           xFract="0.66951846"
                           y3="5.8148"
                           yFract="0.65783985"
                           z3="8.25029"
                           zFract="0.99707093"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33616"
                           xFract="0.82995432"
                           y3="7.2893"
                           yFract="0.82465295"
                           z3="1.45983"
                           zFract="0.17642459"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88283"
                           xFract="0.66553621"
                           y3="5.70137"
                           yFract="0.64500728"
                           z3="2.71156"
                           zFract="0.32769971"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43618"
                           xFract="0.84126978"
                           y3="7.06087"
                           yFract="0.79881021"
                           z3="3.88073"
                           zFract="0.46899722"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98501"
                           xFract="0.67709604"
                           y3="5.80777"
                           yFract="0.65704453"
                           z3="5.58545"
                           zFract="0.67501746"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.60231"
                           xFract="0.86006439"
                           y3="7.14876"
                           yFract="0.80875338"
                           z3="6.86122"
                           zFract="0.82919788"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s14s16s19;s20;s16s18;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s25s27s28;s25s28s29;s18s30;s19s21;s8s10s14s15s16s28s32;s21s23s28s33;s10s18s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.949">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53711"
                           xFract="0.96582017"
                           y3="8.76614"
                           yFract="0.99173079"
                           z3="8.16106"
                           zFract="0.98628723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71472"
                           xFract="0.19398967"
                           y3="1.62676"
                           yFract="0.18403858"
                           z3="1.29926"
                           zFract="0.15701925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.72781"
                           xFract="0.98739444"
                           y3="0.35254"
                           yFract="0.03988355"
                           z3="2.48711"
                           zFract="0.30057429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58883"
                           xFract="0.17974749"
                           y3="1.43649"
                           yFract="0.16251296"
                           z3="4.13271"
                           zFract="0.49944972"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59148"
                           xFract="0.97197116"
                           y3="0.0843"
                           yFract="0.00953703"
                           z3="5.33324"
                           zFract="0.64453717"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49102"
                           xFract="0.16868205"
                           y3="1.34726"
                           yFract="0.15241819"
                           z3="6.91588"
                           zFract="0.8358037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.67122"
                           xFract="0.9809923"
                           y3="2.77183"
                           yFract="0.31358262"
                           z3="0.25206"
                           zFract="0.03046217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6763"
                           xFract="0.18964314"
                           y3="4.26288"
                           yFract="0.48226806"
                           z3="1.18411"
                           zFract="0.14310305"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22182"
                           xFract="0.02509494"
                           y3="3.0718"
                           yFract="0.34751882"
                           z3="2.7135"
                           zFract="0.32793417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26967"
                           xFract="0.14364028"
                           y3="4.31376"
                           yFract="0.48802422"
                           z3="4.4441"
                           zFract="0.53708208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.00529"
                           xFract="0.00059847"
                           y3="2.73461"
                           yFract="0.30937185"
                           z3="5.6305"
                           zFract="0.68046188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27666"
                           xFract="0.14443108"
                           y3="4.11601"
                           yFract="0.46565237"
                           z3="6.93181"
                           zFract="0.83772888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18799"
                           xFract="0.02126768"
                           y3="5.91993"
                           yFract="0.66973341"
                           z3="0.02826"
                           zFract="0.0034153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33107"
                           xFract="0.15058659"
                           y3="7.52046"
                           yFract="0.85080454"
                           z3="1.31211"
                           zFract="0.15857221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18944"
                           xFract="0.02143172"
                           y3="5.65839"
                           yFract="0.64014487"
                           z3="2.67013"
                           zFract="0.32269278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29035"
                           xFract="0.14597985"
                           y3="7.67694"
                           yFract="0.86850743"
                           z3="3.91923"
                           zFract="0.47365005"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16135"
                           xFract="0.01825385"
                           y3="6.17415"
                           yFract="0.69849382"
                           z3="5.55291"
                           zFract="0.67108491"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.51028"
                           xFract="0.17086097"
                           y3="7.74998"
                           yFract="0.87677059"
                           z3="6.86994"
                           zFract="0.83025172"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.96362"
                           xFract="0.3352802"
                           y3="8.76914"
                           yFract="0.99207018"
                           z3="0.17474"
                           zFract="0.02111782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62998"
                           xFract="0.52379881"
                           y3="1.43137"
                           yFract="0.16193372"
                           z3="1.52945"
                           zFract="0.18483837"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.25015"
                           xFract="0.36769591"
                           y3="8.74505"
                           yFract="0.98934483"
                           z3="2.77401"
                           zFract="0.33524697"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49735"
                           xFract="0.50879412"
                           y3="1.4769"
                           yFract="0.16708462"
                           z3="4.12858"
                           zFract="0.49895059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15149"
                           xFract="0.35653431"
                           y3="8.79957"
                           yFract="0.99551279"
                           z3="5.44787"
                           zFract="0.65839053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38247"
                           xFract="0.49579751"
                           y3="1.10794"
                           yFract="0.12534345"
                           z3="6.85203"
                           zFract="0.82808724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12154"
                           xFract="0.35314601"
                           y3="2.7491"
                           yFract="0.31101113"
                           z3="7.99861"
                           zFract="0.96665469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29707"
                           xFract="0.48613604"
                           y3="4.2449"
                           yFract="0.48023395"
                           z3="1.53282"
                           zFract="0.18524564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01682"
                           xFract="0.34129882"
                           y3="2.90871"
                           yFract="0.32906813"
                           z3="2.98163"
                           zFract="0.36033844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36482"
                           xFract="0.49380074"
                           y3="4.6793"
                           yFract="0.52937848"
                           z3="4.23109"
                           zFract="0.51133922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08389"
                           xFract="0.34888659"
                           y3="2.95524"
                           yFract="0.33433216"
                           z3="5.36301"
                           zFract="0.64813496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26888"
                           xFract="0.48294685"
                           y3="4.77817"
                           yFract="0.54056384"
                           z3="6.89085"
                           zFract="0.83277875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8290"
                           xFract="0.32005038"
                           y3="6.13321"
                           yFract="0.6938622"
                           z3="8.16154"
                           zFract="0.98634524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37817"
                           xFract="0.49531105"
                           y3="7.06988"
                           yFract="0.79982953"
                           z3="1.33448"
                           zFract="0.16127569"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7147"
                           xFract="0.30711939"
                           y3="5.9795"
                           yFract="0.67647268"
                           z3="2.92563"
                           zFract="0.35357068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59567"
                           xFract="0.51991725"
                           y3="7.15642"
                           yFract="0.80961997"
                           z3="4.18064"
                           zFract="0.50524219"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.84506"
                           xFract="0.32186727"
                           y3="6.11921"
                           yFract="0.69227835"
                           z3="5.49115"
                           zFract="0.66362104"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5933"
                           xFract="0.51964913"
                           y3="7.29237"
                           yFract="0.82500027"
                           z3="6.77677"
                           zFract="0.81899186"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88619"
                           xFract="0.66591634"
                           y3="8.73028"
                           yFract="0.98767387"
                           z3="0.08718"
                           zFract="0.01053595"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.78546"
                           xFract="0.76765253"
                           y3="1.91215"
                           yFract="0.21632532"
                           z3="1.30932"
                           zFract="0.15823503"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.06887"
                           xFract="0.68658329"
                           y3="8.82135"
                           yFract="0.9979768"
                           z3="2.82754"
                           zFract="0.34171622"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.47252"
                           xFract="0.84538099"
                           y3="1.64497"
                           yFract="0.18609872"
                           z3="4.01947"
                           zFract="0.48576434"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.12402"
                           xFract="0.69282252"
                           y3="8.62668"
                           yFract="0.9759534"
                           z3="5.31144"
                           zFract="0.64190258"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95361"
                           xFract="0.78667568"
                           y3="1.58497"
                           yFract="0.1793108"
                           z3="7.10451"
                           zFract="0.85860017"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52763"
                           xFract="0.62535173"
                           y3="3.20479"
                           yFract="0.36256424"
                           z3="8.10624"
                           zFract="0.97966208"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.30507"
                           xFract="0.82643704"
                           y3="4.35889"
                           yFract="0.49312986"
                           z3="1.44327"
                           zFract="0.17442327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80796"
                           xFract="0.65706602"
                           y3="3.09906"
                           yFract="0.3506028"
                           z3="2.9562"
                           zFract="0.35726515"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62838"
                           xFract="0.86301374"
                           y3="4.5083"
                           yFract="0.51003291"
                           z3="4.34337"
                           zFract="0.52490857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.59306"
                           xFract="0.63275396"
                           y3="3.20053"
                           yFract="0.3620823"
                           z3="5.71158"
                           zFract="0.69026063"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52964"
                           xFract="0.85184309"
                           y3="4.31117"
                           yFract="0.4877312"
                           z3="6.98502"
                           zFract="0.84415946"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90335"
                           xFract="0.66785768"
                           y3="5.80326"
                           yFract="0.6565343"
                           z3="8.25306"
                           zFract="0.99740569"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.31837"
                           xFract="0.8279417"
                           y3="7.28471"
                           yFract="0.82413368"
                           z3="1.45253"
                           zFract="0.17554237"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88571"
                           xFract="0.66586203"
                           y3="5.71518"
                           yFract="0.64656964"
                           z3="2.70068"
                           zFract="0.32638483"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.42657"
                           xFract="0.84018258"
                           y3="7.05143"
                           yFract="0.79774225"
                           z3="3.87991"
                           zFract="0.46889812"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98287"
                           xFract="0.67685394"
                           y3="5.76929"
                           yFract="0.65269121"
                           z3="5.59499"
                           zFract="0.6761704"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.6140"
                           xFract="0.86138691"
                           y3="7.15017"
                           yFract="0.8089129"
                           z3="6.85031"
                           zFract="0.82787938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s4s6s10;s10s11;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s25s27s28;s25s28s29;s18s30;s19s21;s8s10s14s15s16s28s32;s21s23s28s33;s10s17s18s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5;s34s36s39;s24;s25s30s42;s7s38;s20s22s26s28s38s40s44;s45;s22s24s28s29s30s42s43;s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s46s50;s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.950">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53034"
                           xFract="0.96505427"
                           y3="8.77673"
                           yFract="0.99292886"
                           z3="8.16401"
                           zFract="0.98664375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71065"
                           xFract="0.19352922"
                           y3="1.63098"
                           yFract="0.184516"
                           z3="1.30601"
                           zFract="0.15783501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74158"
                           xFract="0.98895227"
                           y3="0.35751"
                           yFract="0.04044581"
                           z3="2.48478"
                           zFract="0.30029271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59181"
                           xFract="0.18008462"
                           y3="1.44444"
                           yFract="0.16341236"
                           z3="4.14026"
                           zFract="0.50036215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59999"
                           xFract="0.97293391"
                           y3="0.0800"
                           yFract="0.00905056"
                           z3="5.34166"
                           zFract="0.64555475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.49889"
                           xFract="0.1695724"
                           y3="1.35811"
                           yFract="0.15364568"
                           z3="6.91784"
                           zFract="0.83604057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66345"
                           xFract="0.98011326"
                           y3="2.77446"
                           yFract="0.31388016"
                           z3="0.26949"
                           zFract="0.03256863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67801"
                           xFract="0.1898366"
                           y3="4.25876"
                           yFract="0.48180196"
                           z3="1.1866"
                           zFract="0.14340397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.23642"
                           xFract="0.02674666"
                           y3="3.08206"
                           yFract="0.34867955"
                           z3="2.71963"
                           zFract="0.32867499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26358"
                           xFract="0.14295131"
                           y3="4.29794"
                           yFract="0.48623447"
                           z3="4.43493"
                           zFract="0.53597386"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83171"
                           xFract="0.99914885"
                           y3="2.72848"
                           yFract="0.30867835"
                           z3="5.64007"
                           zFract="0.68161844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27694"
                           xFract="0.14446275"
                           y3="4.11318"
                           yFract="0.4653322"
                           z3="6.94342"
                           zFract="0.83913199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18334"
                           xFract="0.02074162"
                           y3="5.91827"
                           yFract="0.66954561"
                           z3="0.01383"
                           zFract="0.00167139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32722"
                           xFract="0.15015103"
                           y3="7.50829"
                           yFract="0.84942772"
                           z3="1.30143"
                           zFract="0.1572815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1862"
                           xFract="0.02106517"
                           y3="5.65594"
                           yFract="0.6398677"
                           z3="2.66598"
                           zFract="0.32219124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29164"
                           xFract="0.14612579"
                           y3="7.68809"
                           yFract="0.86976885"
                           z3="3.90185"
                           zFract="0.47154963"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15871"
                           xFract="0.01795518"
                           y3="6.15644"
                           yFract="0.69649026"
                           z3="5.54579"
                           zFract="0.67022444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50615"
                           xFract="0.17039373"
                           y3="7.75546"
                           yFract="0.87739056"
                           z3="6.86491"
                           zFract="0.82964383"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.97431"
                           xFract="0.33648958"
                           y3="8.7666"
                           yFract="0.99178283"
                           z3="0.16889"
                           zFract="0.02041084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62855"
                           xFract="0.52363703"
                           y3="1.42988"
                           yFract="0.16176516"
                           z3="1.51354"
                           zFract="0.1829156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2612"
                           xFract="0.36894602"
                           y3="8.7512"
                           yFract="0.9900406"
                           z3="2.78598"
                           zFract="0.33669358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50162"
                           xFract="0.50927719"
                           y3="1.47152"
                           yFract="0.16647597"
                           z3="4.12997"
                           zFract="0.49911858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15307"
                           xFract="0.35671306"
                           y3="8.80173"
                           yFract="0.99575715"
                           z3="5.43921"
                           zFract="0.65734394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37926"
                           xFract="0.49543436"
                           y3="1.12004"
                           yFract="0.12671234"
                           z3="6.85038"
                           zFract="0.82788784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12451"
                           xFract="0.35348201"
                           y3="2.76254"
                           yFract="0.31253162"
                           z3="7.99593"
                           zFract="0.9663308"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30737"
                           xFract="0.4873013"
                           y3="4.24504"
                           yFract="0.48024979"
                           z3="1.53826"
                           zFract="0.18590308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01627"
                           xFract="0.3412366"
                           y3="2.91083"
                           yFract="0.32930797"
                           z3="2.98612"
                           zFract="0.36088106"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35779"
                           xFract="0.49300542"
                           y3="4.68764"
                           yFract="0.530322"
                           z3="4.21828"
                           zFract="0.50979109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09411"
                           xFract="0.35004279"
                           y3="2.94397"
                           yFract="0.33305716"
                           z3="5.36555"
                           zFract="0.64844192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27157"
                           xFract="0.48325118"
                           y3="4.7622"
                           yFract="0.53875712"
                           z3="6.90734"
                           zFract="0.83477162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82863"
                           xFract="0.32000852"
                           y3="6.12424"
                           yFract="0.69284741"
                           z3="8.15334"
                           zFract="0.98535425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37871"
                           xFract="0.49537214"
                           y3="7.06354"
                           yFract="0.79911228"
                           z3="1.34971"
                           zFract="0.16311628"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71333"
                           xFract="0.3069644"
                           y3="5.98591"
                           yFract="0.67719786"
                           z3="2.91004"
                           zFract="0.35168658"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5931"
                           xFract="0.5196265"
                           y3="7.16515"
                           yFract="0.81060762"
                           z3="4.19004"
                           zFract="0.50637821"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.83463"
                           xFract="0.32068731"
                           y3="6.13199"
                           yFract="0.69372418"
                           z3="5.49169"
                           zFract="0.6636863"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.60363"
                           xFract="0.52081778"
                           y3="7.30035"
                           yFract="0.82590306"
                           z3="6.77892"
                           zFract="0.81925169"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8816"
                           xFract="0.66539706"
                           y3="8.73329"
                           yFract="0.9880144"
                           z3="0.0783"
                           zFract="0.00946278"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.79381"
                           xFract="0.76859719"
                           y3="1.90833"
                           yFract="0.21589315"
                           z3="1.31563"
                           zFract="0.15899761"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.05475"
                           xFract="0.68498586"
                           y3="8.82724"
                           yFract="0.99864315"
                           z3="2.81929"
                           zFract="0.34071919"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.48382"
                           xFract="0.84665939"
                           y3="1.64302"
                           yFract="0.18587811"
                           z3="4.01959"
                           zFract="0.48577884"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.10436"
                           xFract="0.69059834"
                           y3="8.63146"
                           yFract="0.97649417"
                           z3="5.32394"
                           zFract="0.64341324"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94001"
                           xFract="0.78513708"
                           y3="1.60207"
                           yFract="0.18124535"
                           z3="7.09643"
                           zFract="0.85762368"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.52897"
                           xFract="0.62550333"
                           y3="3.19433"
                           yFract="0.36138088"
                           z3="8.11826"
                           zFract="0.98111473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.31088"
                           xFract="0.82709434"
                           y3="4.35949"
                           yFract="0.49319774"
                           z3="1.43687"
                           zFract="0.17364981"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8090"
                           xFract="0.65718368"
                           y3="3.0934"
                           yFract="0.34996247"
                           z3="2.94643"
                           zFract="0.35608442"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6349"
                           xFract="0.86375136"
                           y3="4.51471"
                           yFract="0.51075809"
                           z3="4.35179"
                           zFract="0.52592615"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.60148"
                           xFract="0.63370653"
                           y3="3.2042"
                           yFract="0.36249749"
                           z3="5.71083"
                           zFract="0.69016999"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53615"
                           xFract="0.85257958"
                           y3="4.30998"
                           yFract="0.48759658"
                           z3="7.00112"
                           zFract="0.84610519"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.88933"
                           xFract="0.66627157"
                           y3="5.79164"
                           yFract="0.65521971"
                           z3="8.25622"
                           zFract="0.99778759"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30119"
                           xFract="0.82599809"
                           y3="7.27947"
                           yFract="0.82354086"
                           z3="1.44448"
                           zFract="0.1745695"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.88844"
                           xFract="0.66617088"
                           y3="5.72914"
                           yFract="0.64814896"
                           z3="2.68976"
                           zFract="0.32506512"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41742"
                           xFract="0.83914742"
                           y3="7.04273"
                           yFract="0.796758"
                           z3="3.8800"
                           zFract="0.468909"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98209"
                           xFract="0.67676569"
                           y3="5.73065"
                           yFract="0.64831979"
                           z3="5.60451"
                           zFract="0.67732092"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.62244"
                           xFract="0.86234174"
                           y3="7.15274"
                           yFract="0.80920365"
                           z3="6.84037"
                           zFract="0.8266781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s8;s13;s8s9s10s13s14;s14s15;s10s16;s17;s14;;s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s24s25s27s28;s25s29;s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s10s17s18s23s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5s11;s34s36s39;s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s50;s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.951">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52395"
                           xFract="0.96433135"
                           y3="8.78924"
                           yFract="0.99434414"
                           z3="8.1679"
                           zFract="0.98711386"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70638"
                           xFract="0.19304615"
                           y3="1.63454"
                           yFract="0.18491875"
                           z3="1.31341"
                           zFract="0.15872932"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75522"
                           xFract="0.99049539"
                           y3="0.36227"
                           yFract="0.04098432"
                           z3="2.48207"
                           zFract="0.29996519"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59399"
                           xFract="0.18033125"
                           y3="1.45166"
                           yFract="0.16422917"
                           z3="4.1480"
                           zFract="0.50129756"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60905"
                           xFract="0.97395888"
                           y3="0.07543"
                           yFract="0.00853355"
                           z3="5.3511"
                           zFract="0.6466956"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50672"
                           xFract="0.17045822"
                           y3="1.3691"
                           yFract="0.154889"
                           z3="6.91972"
                           zFract="0.83626777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65696"
                           xFract="0.97937904"
                           y3="2.77674"
                           yFract="0.3141381"
                           z3="0.28579"
                           zFract="0.03453853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68033"
                           xFract="0.19009906"
                           y3="4.2549"
                           yFract="0.48136527"
                           z3="1.18913"
                           zFract="0.14370973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25033"
                           xFract="0.02832033"
                           y3="3.0915"
                           yFract="0.34974752"
                           z3="2.72578"
                           zFract="0.32941824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2592"
                           xFract="0.14245579"
                           y3="4.28277"
                           yFract="0.48451826"
                           z3="4.42533"
                           zFract="0.53481367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81769"
                           xFract="0.99756274"
                           y3="2.72113"
                           yFract="0.30784683"
                           z3="5.64972"
                           zFract="0.68278467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.27856"
                           xFract="0.14464603"
                           y3="4.11142"
                           yFract="0.46513309"
                           z3="6.9556"
                           zFract="0.84060397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17842"
                           xFract="0.02018501"
                           y3="5.91585"
                           yFract="0.66927183"
                           z3="8.27387"
                           zFract="0.99992064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32343"
                           xFract="0.14972226"
                           y3="7.49625"
                           yFract="0.84806562"
                           z3="1.29181"
                           zFract="0.1561189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18312"
                           xFract="0.02071673"
                           y3="5.65406"
                           yFract="0.63965501"
                           z3="2.66135"
                           zFract="0.32163169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29304"
                           xFract="0.14628418"
                           y3="7.69915"
                           yFract="0.87102009"
                           z3="3.8846"
                           zFract="0.46946492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15817"
                           xFract="0.01789409"
                           y3="6.13692"
                           yFract="0.69428192"
                           z3="5.53737"
                           zFract="0.66920686"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.50117"
                           xFract="0.16983034"
                           y3="7.76018"
                           yFract="0.87792454"
                           z3="6.85956"
                           zFract="0.82899727"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.98638"
                           xFract="0.33785509"
                           y3="8.76429"
                           yFract="0.99152149"
                           z3="0.16281"
                           zFract="0.01967605"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.6243"
                           xFract="0.52315622"
                           y3="1.42886"
                           yFract="0.16164976"
                           z3="1.49686"
                           zFract="0.18089977"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.27127"
                           xFract="0.37008526"
                           y3="8.75705"
                           yFract="0.99070242"
                           z3="2.79785"
                           zFract="0.3381281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.50719"
                           xFract="0.50990734"
                           y3="1.46545"
                           yFract="0.16578926"
                           z3="4.13206"
                           zFract="0.49937116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15309"
                           xFract="0.35671532"
                           y3="8.80274"
                           yFract="0.99587142"
                           z3="5.42899"
                           zFract="0.65610883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37789"
                           xFract="0.49527937"
                           y3="1.13363"
                           yFract="0.12824981"
                           z3="6.84912"
                           zFract="0.82773556"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12751"
                           xFract="0.3538214"
                           y3="2.77698"
                           yFract="0.31416525"
                           z3="7.99378"
                           zFract="0.96607097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31672"
                           xFract="0.48835909"
                           y3="4.24684"
                           yFract="0.48045342"
                           z3="1.54296"
                           zFract="0.18647109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01526"
                           xFract="0.34112234"
                           y3="2.91374"
                           yFract="0.32963718"
                           z3="2.98949"
                           zFract="0.36128834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34997"
                           xFract="0.49212073"
                           y3="4.69539"
                           yFract="0.53119877"
                           z3="4.20487"
                           zFract="0.50817046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10395"
                           xFract="0.35115601"
                           y3="2.93264"
                           yFract="0.33177537"
                           z3="5.37028"
                           zFract="0.64901356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27264"
                           xFract="0.48337223"
                           y3="4.74535"
                           yFract="0.53685085"
                           z3="6.92359"
                           zFract="0.83673547"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82727"
                           xFract="0.31985466"
                           y3="6.11452"
                           yFract="0.69174776"
                           z3="8.14512"
                           zFract="0.98436084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.37973"
                           xFract="0.49548753"
                           y3="7.05804"
                           yFract="0.79849005"
                           z3="1.36583"
                           zFract="0.16506443"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71199"
                           xFract="0.3068128"
                           y3="5.99192"
                           yFract="0.67787778"
                           z3="2.89364"
                           zFract="0.34970459"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59033"
                           xFract="0.51931313"
                           y3="7.17452"
                           yFract="0.81166766"
                           z3="4.19871"
                           zFract="0.507426"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.8227"
                           xFract="0.31933764"
                           y3="6.14478"
                           yFract="0.69517114"
                           z3="5.49227"
                           zFract="0.6637564"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.61358"
                           xFract="0.52194345"
                           y3="7.30911"
                           yFract="0.8268941"
                           z3="6.78187"
                           zFract="0.81960821"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87701"
                           xFract="0.66487779"
                           y3="8.73535"
                           yFract="0.98824745"
                           z3="0.06948"
                           zFract="0.00839685"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.80532"
                           xFract="0.76989934"
                           y3="1.90256"
                           yFract="0.21524038"
                           z3="1.32217"
                           zFract="0.15978799"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.04018"
                           xFract="0.68333753"
                           y3="8.83289"
                           yFract="0.99928235"
                           z3="2.81083"
                           zFract="0.33969677"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49379"
                           xFract="0.84778731"
                           y3="1.64181"
                           yFract="0.18574122"
                           z3="4.01974"
                           zFract="0.48579697"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.08471"
                           xFract="0.6883753"
                           y3="8.63718"
                           yFract="0.97714129"
                           z3="5.33733"
                           zFract="0.64503146"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.92746"
                           xFract="0.78371728"
                           y3="1.61904"
                           yFract="0.1831652"
                           z3="7.08674"
                           zFract="0.85645261"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53073"
                           xFract="0.62570244"
                           y3="3.1838"
                           yFract="0.3601896"
                           z3="8.13059"
                           zFract="0.98260484"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.3172"
                           xFract="0.82780933"
                           y3="4.36037"
                           yFract="0.4932973"
                           z3="1.42987"
                           zFract="0.17280384"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81008"
                           xFract="0.65730586"
                           y3="3.08878"
                           yFract="0.3494398"
                           z3="2.93838"
                           zFract="0.35511155"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6406"
                           xFract="0.86439622"
                           y3="4.52016"
                           yFract="0.51137466"
                           z3="4.35973"
                           zFract="0.52688573"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.61109"
                           xFract="0.63479373"
                           y3="3.20685"
                           yFract="0.36279729"
                           z3="5.70882"
                           zFract="0.68992708"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54256"
                           xFract="0.85330476"
                           y3="4.30921"
                           yFract="0.48750947"
                           z3="7.01722"
                           zFract="0.84805092"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87609"
                           xFract="0.6647737"
                           y3="5.78006"
                           yFract="0.65390964"
                           z3="8.25978"
                           zFract="0.99821782"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28475"
                           xFract="0.8241382"
                           y3="7.27368"
                           yFract="0.82288583"
                           z3="1.4357"
                           zFract="0.17350841"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89099"
                           xFract="0.66645937"
                           y3="5.74302"
                           yFract="0.64971923"
                           z3="2.67893"
                           zFract="0.32375628"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40876"
                           xFract="0.8381677"
                           y3="7.03497"
                           yFract="0.7958801"
                           z3="3.88106"
                           zFract="0.4690371"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98258"
                           xFract="0.67682113"
                           y3="5.69219"
                           yFract="0.64396873"
                           z3="5.61401"
                           zFract="0.67846902"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.6275"
                           xFract="0.86291419"
                           y3="7.15649"
                           yFract="0.80962789"
                           z3="6.8314"
                           zFract="0.82559405"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s16;s13s17;s14;;s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s27;s4s10s12s22s24s25s27s28;s25s29;s13s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s10s17s18s23s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5s11;s34s36s39;s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s50;s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.952">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.51792"
                           xFract="0.96364917"
                           y3="8.80361"
                           yFract="0.99596984"
                           z3="8.17271"
                           zFract="0.98769517"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70207"
                           xFract="0.19255855"
                           y3="1.63739"
                           yFract="0.18524118"
                           z3="1.32132"
                           zFract="0.15968527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.76864"
                           xFract="0.99201362"
                           y3="0.36678"
                           yFract="0.04149455"
                           z3="2.47896"
                           zFract="0.29958934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59528"
                           xFract="0.18047719"
                           y3="1.4581"
                           yFract="0.16495774"
                           z3="4.1559"
                           zFract="0.50225229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.61855"
                           xFract="0.97503364"
                           y3="0.07065"
                           yFract="0.00799277"
                           z3="5.3615"
                           zFract="0.64795247"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51451"
                           xFract="0.17133952"
                           y3="1.38016"
                           yFract="0.15614024"
                           z3="6.92154"
                           zFract="0.83648773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65191"
                           xFract="0.97880772"
                           y3="2.77861"
                           yFract="0.31434965"
                           z3="0.30079"
                           zFract="0.03635132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68327"
                           xFract="0.19043167"
                           y3="4.25137"
                           yFract="0.48096591"
                           z3="1.19167"
                           zFract="0.1440167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26334"
                           xFract="0.02979218"
                           y3="3.09994"
                           yFract="0.35070235"
                           z3="2.73183"
                           zFract="0.3301494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25671"
                           xFract="0.14217409"
                           y3="4.26832"
                           yFract="0.4828835"
                           z3="4.41559"
                           zFract="0.53363657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.80259"
                           xFract="0.99585445"
                           y3="2.71271"
                           yFract="0.30689426"
                           z3="5.65951"
                           zFract="0.68396782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28148"
                           xFract="0.14497637"
                           y3="4.11065"
                           yFract="0.46504598"
                           z3="6.96817"
                           zFract="0.84212309"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1733"
                           xFract="0.01960577"
                           y3="5.91267"
                           yFract="0.66891207"
                           z3="8.25941"
                           zFract="0.99817311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31977"
                           xFract="0.1493082"
                           y3="7.48449"
                           yFract="0.84673518"
                           z3="1.28322"
                           zFract="0.15508077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.18021"
                           xFract="0.02038751"
                           y3="5.65281"
                           yFract="0.6395136"
                           z3="2.65629"
                           zFract="0.32102017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2945"
                           xFract="0.14644935"
                           y3="7.71003"
                           yFract="0.87225097"
                           z3="3.86758"
                           zFract="0.467408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15979"
                           xFract="0.01807736"
                           y3="6.1158"
                           yFract="0.69189257"
                           z3="5.52776"
                           zFract="0.66804546"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.49536"
                           xFract="0.16917304"
                           y3="7.76415"
                           yFract="0.87837367"
                           z3="6.85398"
                           zFract="0.82832291"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="2.99969"
                           xFract="0.33936087"
                           y3="8.76218"
                           yFract="0.99128278"
                           z3="0.15659"
                           zFract="0.01892435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.61727"
                           xFract="0.5223609"
                           y3="1.42837"
                           yFract="0.16159433"
                           z3="1.47948"
                           zFract="0.17879935"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2803"
                           xFract="0.37110684"
                           y3="8.76258"
                           yFract="0.99132804"
                           z3="2.80944"
                           zFract="0.33952879"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51413"
                           xFract="0.51069247"
                           y3="1.45887"
                           yFract="0.16504485"
                           z3="4.13479"
                           zFract="0.49970109"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.15158"
                           xFract="0.35654449"
                           y3="8.80263"
                           yFract="0.99585897"
                           z3="5.4174"
                           zFract="0.65470814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.37828"
                           xFract="0.49532349"
                           y3="1.14859"
                           yFract="0.12994226"
                           z3="6.8482"
                           zFract="0.82762438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13047"
                           xFract="0.35415627"
                           y3="2.79232"
                           yFract="0.31590069"
                           z3="7.99228"
                           zFract="0.96588969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32502"
                           xFract="0.48929808"
                           y3="4.25033"
                           yFract="0.48084825"
                           z3="1.54692"
                           zFract="0.18694967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01386"
                           xFract="0.34096395"
                           y3="2.91739"
                           yFract="0.33005011"
                           z3="2.99173"
                           zFract="0.36155905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34138"
                           xFract="0.49114892"
                           y3="4.70251"
                           yFract="0.53200427"
                           z3="4.19096"
                           zFract="0.50648939"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11338"
                           xFract="0.35222285"
                           y3="2.92141"
                           yFract="0.3305049"
                           z3="5.37716"
                           zFract="0.64984503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27198"
                           xFract="0.48329756"
                           y3="4.72777"
                           yFract="0.53486199"
                           z3="6.93934"
                           zFract="0.83863891"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82497"
                           xFract="0.31959445"
                           y3="6.10421"
                           yFract="0.69058137"
                           z3="8.13697"
                           zFract="0.98337589"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3811"
                           xFract="0.49564252"
                           y3="7.05349"
                           yFract="0.7979753"
                           z3="1.38264"
                           zFract="0.16709596"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.71064"
                           xFract="0.30666007"
                           y3="5.99752"
                           yFract="0.67851132"
                           z3="2.87658"
                           zFract="0.34764285"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58745"
                           xFract="0.51898731"
                           y3="7.18431"
                           yFract="0.81277523"
                           z3="4.20662"
                           zFract="0.50838195"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.80946"
                           xFract="0.31783978"
                           y3="6.15742"
                           yFract="0.69660112"
                           z3="5.49291"
                           zFract="0.66383374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.62305"
                           xFract="0.52301481"
                           y3="7.31838"
                           yFract="0.82794283"
                           z3="6.78554"
                           zFract="0.82005174"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87249"
                           xFract="0.66436643"
                           y3="8.73647"
                           yFract="0.98837416"
                           z3="0.06075"
                           zFract="0.00734181"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.81985"
                           xFract="0.77154314"
                           y3="1.89471"
                           yFract="0.2143523"
                           z3="1.32898"
                           zFract="0.160611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.02531"
                           xFract="0.68165526"
                           y3="8.8382"
                           yFract="0.99988308"
                           z3="2.80226"
                           zFract="0.33866106"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50237"
                           xFract="0.84875798"
                           y3="1.64125"
                           yFract="0.18567786"
                           z3="4.01985"
                           zFract="0.48581027"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.06534"
                           xFract="0.68618393"
                           y3="8.64388"
                           yFract="0.97789927"
                           z3="5.3515"
                           zFract="0.64674394"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.91611"
                           xFract="0.78243323"
                           y3="1.63568"
                           yFract="0.18504772"
                           z3="7.07552"
                           zFract="0.85509664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53293"
                           xFract="0.62595133"
                           y3="3.17327"
                           yFract="0.35899832"
                           z3="8.14318"
                           zFract="0.98412638"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.32391"
                           xFract="0.82856845"
                           y3="4.36158"
                           yFract="0.49343419"
                           z3="1.42238"
                           zFract="0.17189865"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81121"
                           xFract="0.6574337"
                           y3="3.08524"
                           yFract="0.34903931"
                           z3="2.93216"
                           zFract="0.35435985"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64544"
                           xFract="0.86494378"
                           y3="4.52451"
                           yFract="0.51186678"
                           z3="4.36705"
                           zFract="0.52777037"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6218"
                           xFract="0.63600537"
                           y3="3.20851"
                           yFract="0.36298509"
                           z3="5.70552"
                           zFract="0.68952826"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5488"
                           xFract="0.8540107"
                           y3="4.30886"
                           yFract="0.48746987"
                           z3="7.03328"
                           zFract="0.84999182"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86373"
                           xFract="0.66337539"
                           y3="5.76859"
                           yFract="0.65261202"
                           z3="8.26374"
                           zFract="0.9986964"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.2692"
                           xFract="0.822379"
                           y3="7.26749"
                           yFract="0.82218554"
                           z3="1.42619"
                           zFract="0.1723591"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89329"
                           xFract="0.66671957"
                           y3="5.75662"
                           yFract="0.65125783"
                           z3="2.66833"
                           zFract="0.32247524"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40059"
                           xFract="0.83724341"
                           y3="7.02831"
                           yFract="0.79512664"
                           z3="3.88318"
                           zFract="0.46929331"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98419"
                           xFract="0.67700327"
                           y3="5.6543"
                           yFract="0.63968216"
                           z3="5.62347"
                           zFract="0.67961229"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.62917"
                           xFract="0.86310312"
                           y3="7.1614"
                           yFract="0.81018337"
                           z3="6.82337"
                           zFract="0.8246236"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s16;s13s17;s14;;s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s10s22s24s25s27s28;s25s29;s13s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s10s17s18s23s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s34;s3s5s11;s34s36s39;s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s46s47;s30s36s43s48;s37s39;s26s28s32s34s44s45s50;s39s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.953">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.51225"
                           xFract="0.96300771"
                           y3="8.81976"
                           yFract="0.99779692"
                           z3="8.17836"
                           zFract="0.98837798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69789"
                           xFract="0.19208566"
                           y3="1.63947"
                           yFract="0.18547649"
                           z3="1.3296"
                           zFract="0.16068593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78171"
                           xFract="0.99349225"
                           y3="0.37101"
                           yFract="0.0419731"
                           z3="2.47545"
                           zFract="0.29916515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59564"
                           xFract="0.18051791"
                           y3="1.46375"
                           yFract="0.16559694"
                           z3="4.16397"
                           zFract="0.50322758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62837"
                           xFract="0.97614459"
                           y3="0.06573"
                           yFract="0.00743617"
                           z3="5.37272"
                           zFract="0.64930844"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.52224"
                           xFract="0.17221403"
                           y3="1.39121"
                           yFract="0.15739034"
                           z3="6.92333"
                           zFract="0.83670405"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64848"
                           xFract="0.97841968"
                           y3="2.78002"
                           yFract="0.31450917"
                           z3="0.31433"
                           zFract="0.03798767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68685"
                           xFract="0.19083668"
                           y3="4.24827"
                           yFract="0.4806152"
                           z3="1.19421"
                           zFract="0.14432366"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27523"
                           xFract="0.03113732"
                           y3="3.10721"
                           yFract="0.35152482"
                           z3="2.73763"
                           zFract="0.33085034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25631"
                           xFract="0.14212884"
                           y3="4.25468"
                           yFract="0.48134038"
                           z3="4.40601"
                           zFract="0.5324788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.78659"
                           xFract="0.99404434"
                           y3="2.70337"
                           yFract="0.3058376"
                           z3="5.66948"
                           zFract="0.68517273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.28562"
                           xFract="0.14544474"
                           y3="4.1108"
                           yFract="0.46506295"
                           z3="6.9809"
                           zFract="0.84366155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16802"
                           xFract="0.01900844"
                           y3="5.90879"
                           yFract="0.66847312"
                           z3="8.24509"
                           zFract="0.99644249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31628"
                           xFract="0.14891336"
                           y3="7.47312"
                           yFract="0.84544887"
                           z3="1.27558"
                           zFract="0.15415746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17747"
                           xFract="0.02007753"
                           y3="5.65224"
                           yFract="0.63944911"
                           z3="2.65082"
                           zFract="0.32035911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29598"
                           xFract="0.14661679"
                           y3="7.72061"
                           yFract="0.87344791"
                           z3="3.8509"
                           zFract="0.46539218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16351"
                           xFract="0.01849821"
                           y3="6.09338"
                           yFract="0.68935615"
                           z3="5.51716"
                           zFract="0.66676442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48872"
                           xFract="0.16842184"
                           y3="7.76737"
                           yFract="0.87873796"
                           z3="6.84827"
                           zFract="0.82763284"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.01405"
                           xFract="0.34098545"
                           y3="8.76022"
                           yFract="0.99106105"
                           z3="0.15029"
                           zFract="0.01816297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60762"
                           xFract="0.52126918"
                           y3="1.42847"
                           yFract="0.16160564"
                           z3="1.46148"
                           zFract="0.176624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.28822"
                           xFract="0.37200284"
                           y3="8.76777"
                           yFract="0.99191519"
                           z3="2.8206"
                           zFract="0.3408775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52244"
                           xFract="0.5116326"
                           y3="1.45195"
                           yFract="0.16426198"
                           z3="4.13814"
                           zFract="0.50010595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14859"
                           xFract="0.35620623"
                           y3="8.80147"
                           yFract="0.99572774"
                           z3="5.40472"
                           zFract="0.65317573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38029"
                           xFract="0.49555089"
                           y3="1.16481"
                           yFract="0.13177726"
                           z3="6.84751"
                           zFract="0.82754099"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13331"
                           xFract="0.35447757"
                           y3="2.80841"
                           yFract="0.31772099"
                           z3="7.99156"
                           zFract="0.96580267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33215"
                           xFract="0.49010471"
                           y3="4.25553"
                           yFract="0.48143654"
                           z3="1.55011"
                           zFract="0.18733519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01217"
                           xFract="0.34077276"
                           y3="2.92174"
                           yFract="0.33054224"
                           z3="2.99285"
                           zFract="0.3616944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33205"
                           xFract="0.4900934"
                           y3="4.70899"
                           yFract="0.53273737"
                           z3="4.17667"
                           zFract="0.50476241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12237"
                           xFract="0.3532399"
                           y3="2.9104"
                           yFract="0.32925932"
                           z3="5.3861"
                           zFract="0.65092545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26948"
                           xFract="0.48301473"
                           y3="4.70959"
                           yFract="0.53280525"
                           z3="6.95436"
                           zFract="0.84045412"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.82178"
                           xFract="0.31923356"
                           y3="6.09346"
                           yFract="0.6893652"
                           z3="8.12896"
                           zFract="0.98240785"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3827"
                           xFract="0.49582353"
                           y3="7.04998"
                           yFract="0.79757821"
                           z3="1.3999"
                           zFract="0.16918188"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70926"
                           xFract="0.30650395"
                           y3="6.00268"
                           yFract="0.67909508"
                           z3="2.85898"
                           zFract="0.34551584"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58457"
                           xFract="0.51866149"
                           y3="7.19428"
                           yFract="0.81390315"
                           z3="4.21377"
                           zFract="0.50924605"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.79508"
                           xFract="0.31621294"
                           y3="6.16979"
                           yFract="0.69800057"
                           z3="5.4936"
                           zFract="0.66391713"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.63192"
                           xFract="0.52401829"
                           y3="7.3279"
                           yFract="0.82901985"
                           z3="6.78987"
                           zFract="0.82057503"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8681"
                           xFract="0.66386978"
                           y3="8.73674"
                           yFract="0.98840471"
                           z3="0.05214"
                           zFract="0.00630127"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.83714"
                           xFract="0.7734992"
                           y3="1.88464"
                           yFract="0.21321306"
                           z3="1.33609"
                           zFract="0.16147026"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="6.01027"
                           xFract="0.67995375"
                           y3="0.00384"
                           yFract="0.00043443"
                           z3="2.79367"
                           zFract="0.33762294"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50951"
                           xFract="0.84956575"
                           y3="1.64124"
                           yFract="0.18567673"
                           z3="4.01988"
                           zFract="0.48581389"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04651"
                           xFract="0.68405366"
                           y3="8.65161"
                           yFract="0.97877378"
                           z3="5.36631"
                           zFract="0.64853377"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.90611"
                           xFract="0.78130191"
                           y3="1.65178"
                           yFract="0.18686914"
                           z3="7.06288"
                           zFract="0.85356906"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53559"
                           xFract="0.62625226"
                           y3="3.16281"
                           yFract="0.35781496"
                           z3="8.15601"
                           zFract="0.98567692"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33088"
                           xFract="0.82935698"
                           y3="4.36319"
                           yFract="0.49361633"
                           z3="1.41452"
                           zFract="0.17094875"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81238"
                           xFract="0.65756607"
                           y3="3.08277"
                           yFract="0.34875988"
                           z3="2.92782"
                           zFract="0.35383534"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64936"
                           xFract="0.86538725"
                           y3="4.52759"
                           yFract="0.51221523"
                           z3="4.37361"
                           zFract="0.52856316"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6335"
                           xFract="0.63732902"
                           y3="3.20915"
                           yFract="0.3630575"
                           z3="5.70089"
                           zFract="0.68896871"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55482"
                           xFract="0.85469176"
                           y3="4.30887"
                           yFract="0.487471"
                           z3="7.0492"
                           zFract="0.8519158"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85231"
                           xFract="0.66208343"
                           y3="5.75735"
                           yFract="0.65134041"
                           z3="8.26809"
                           zFract="0.99922211"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25468"
                           xFract="0.82073632"
                           y3="7.26103"
                           yFract="0.82145471"
                           z3="1.41595"
                           zFract="0.17112157"/>
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                           id="a51"
                           x3="5.89533"
                           xFract="0.66695036"
                           y3="5.76967"
                           yFract="0.6527342"
                           z3="2.65813"
                           zFract="0.32124254"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39297"
                           xFract="0.83638134"
                           y3="7.02288"
                           yFract="0.79451233"
                           z3="3.88639"
                           zFract="0.46968125"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.98676"
                           xFract="0.67729402"
                           y3="5.61737"
                           yFract="0.6355042"
                           z3="5.63292"
                           zFract="0.68075435"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.6275"
                           xFract="0.86291419"
                           y3="7.16741"
                           yFract="0.81086329"
                           z3="6.81621"
                           zFract="0.8237583"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s16;s13s17;s14;;s16s19;s20;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s13s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s10s17s18s23s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s20s22s38;s3s5s11s39;s34s36;s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s46s47;s30s36s43s48;s37;s26s28s32s34s44s50;s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.954">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.50693"
                           xFract="0.96240585"
                           y3="8.83757"
                           yFract="0.9998118"
                           z3="8.18478"
                           zFract="0.98915386"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6940"
                           xFract="0.19164558"
                           y3="1.64073"
                           yFract="0.18561904"
                           z3="1.3381"
                           zFract="0.16171318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.79429"
                           xFract="0.99491545"
                           y3="0.37494"
                           yFract="0.04241771"
                           z3="2.47155"
                           zFract="0.29869382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59503"
                           xFract="0.1804489"
                           y3="1.46861"
                           yFract="0.16614676"
                           z3="4.17218"
                           zFract="0.50421978"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63839"
                           xFract="0.97727818"
                           y3="0.06075"
                           yFract="0.00687277"
                           z3="5.38465"
                           zFract="0.65075021"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5299"
                           xFract="0.17308062"
                           y3="1.40216"
                           yFract="0.15862914"
                           z3="6.9251"
                           zFract="0.83691796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64685"
                           xFract="0.97823527"
                           y3="2.7809"
                           yFract="0.31460873"
                           z3="0.32623"
                           zFract="0.03942582"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69104"
                           xFract="0.19131071"
                           y3="4.24566"
                           yFract="0.48031993"
                           z3="1.19671"
                           zFract="0.1446258"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2858"
                           xFract="0.03233312"
                           y3="3.11316"
                           yFract="0.35219796"
                           z3="2.74302"
                           zFract="0.33150174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.25812"
                           xFract="0.14233361"
                           y3="4.24193"
                           yFract="0.47989795"
                           z3="4.39689"
                           zFract="0.53137662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.76988"
                           xFract="0.9921539"
                           y3="2.69331"
                           yFract="0.3046995"
                           z3="5.67968"
                           zFract="0.68640542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.2909"
                           xFract="0.14604207"
                           y3="4.11176"
                           yFract="0.46517156"
                           z3="6.99358"
                           zFract="0.84519396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16264"
                           xFract="0.01839979"
                           y3="5.90428"
                           yFract="0.6679629"
                           z3="8.23101"
                           zFract="0.99474089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31301"
                           xFract="0.14854342"
                           y3="7.46227"
                           yFract="0.84422139"
                           z3="1.26885"
                           zFract="0.15334412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17489"
                           xFract="0.01978565"
                           y3="5.65238"
                           yFract="0.63946495"
                           z3="2.64499"
                           zFract="0.31965454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29744"
                           xFract="0.14678196"
                           y3="7.73078"
                           yFract="0.87459846"
                           z3="3.83467"
                           zFract="0.46343074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16924"
                           xFract="0.01914646"
                           y3="6.06999"
                           yFract="0.68671"
                           z3="5.5058"
                           zFract="0.66539153"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.48128"
                           xFract="0.16758014"
                           y3="7.76987"
                           yFract="0.87902079"
                           z3="6.84255"
                           zFract="0.82694156"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.02926"
                           xFract="0.34270619"
                           y3="8.75834"
                           yFract="0.99084836"
                           z3="0.14398"
                           zFract="0.01740039"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59555"
                           xFract="0.51990368"
                           y3="1.42925"
                           yFract="0.16169388"
                           z3="1.44296"
                           zFract="0.17438581"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.29494"
                           xFract="0.37276309"
                           y3="8.77262"
                           yFract="0.99246388"
                           z3="2.83114"
                           zFract="0.34215129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.53211"
                           xFract="0.51272658"
                           y3="1.4449"
                           yFract="0.1634644"
                           z3="4.14206"
                           zFract="0.50057969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.14418"
                           xFract="0.35570731"
                           y3="8.79936"
                           yFract="0.99548903"
                           z3="5.39124"
                           zFract="0.65154663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.38379"
                           xFract="0.49594685"
                           y3="1.18212"
                           yFract="0.13373558"
                           z3="6.84697"
                           zFract="0.82747573"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13595"
                           xFract="0.35477624"
                           y3="2.82506"
                           yFract="0.31960464"
                           z3="7.99174"
                           zFract="0.96582443"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33803"
                           xFract="0.49076993"
                           y3="4.26241"
                           yFract="0.48221489"
                           z3="1.55255"
                           zFract="0.18763007"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01028"
                           xFract="0.34055894"
                           y3="2.92671"
                           yFract="0.3311045"
                           z3="2.9929"
                           zFract="0.36170045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32205"
                           xFract="0.48896208"
                           y3="4.71483"
                           yFract="0.53339806"
                           z3="4.16214"
                           zFract="0.50300641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13091"
                           xFract="0.35420605"
                           y3="2.89974"
                           yFract="0.32805333"
                           z3="5.39699"
                           zFract="0.65224154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26513"
                           xFract="0.48252261"
                           y3="4.69097"
                           yFract="0.53069873"
                           z3="6.96838"
                           zFract="0.84214847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81775"
                           xFract="0.31877764"
                           y3="6.08243"
                           yFract="0.68811736"
                           z3="8.12117"
                           zFract="0.98146641"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38443"
                           xFract="0.49601925"
                           y3="7.04762"
                           yFract="0.79731121"
                           z3="1.41734"
                           zFract="0.17128956"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70779"
                           xFract="0.30633765"
                           y3="6.00735"
                           yFract="0.67962341"
                           z3="2.84097"
                           zFract="0.34333928"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58176"
                           xFract="0.51834359"
                           y3="7.2042"
                           yFract="0.81502542"
                           z3="4.22012"
                           zFract="0.51001346"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.77976"
                           xFract="0.31447976"
                           y3="6.18176"
                           yFract="0.69935476"
                           z3="5.49431"
                           zFract="0.66400293"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64007"
                           xFract="0.52494031"
                           y3="7.3374"
                           yFract="0.8300946"
                           z3="6.79479"
                           zFract="0.82116963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86393"
                           xFract="0.66339802"
                           y3="8.73623"
                           yFract="0.98834701"
                           z3="0.04369"
                           zFract="0.00528006"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.85686"
                           xFract="0.77573016"
                           y3="1.8723"
                           yFract="0.21181701"
                           z3="1.34355"
                           zFract="0.16237183"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.99522"
                           xFract="0.67825112"
                           y3="0.00819"
                           yFract="0.00092655"
                           z3="2.78513"
                           zFract="0.33659085"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51515"
                           xFract="0.85020381"
                           y3="1.64168"
                           yFract="0.18572651"
                           z3="4.01977"
                           zFract="0.4858006"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02848"
                           xFract="0.68201389"
                           y3="8.6604"
                           yFract="0.97976821"
                           z3="5.38163"
                           zFract="0.65038524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.89757"
                           xFract="0.78033576"
                           y3="1.66712"
                           yFract="0.18860459"
                           z3="7.04895"
                           zFract="0.85188558"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.53874"
                           xFract="0.62660863"
                           y3="3.15248"
                           yFract="0.35664631"
                           z3="8.16905"
                           zFract="0.98725284"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.33799"
                           xFract="0.83016135"
                           y3="4.36524"
                           yFract="0.49384825"
                           z3="1.40645"
                           zFract="0.16997347"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81361"
                           xFract="0.65770522"
                           y3="3.08135"
                           yFract="0.34859923"
                           z3="2.92536"
                           zFract="0.35353805"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65236"
                           xFract="0.86572665"
                           y3="4.52927"
                           yFract="0.51240529"
                           z3="4.37925"
                           zFract="0.52924477"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.64604"
                           xFract="0.63874769"
                           y3="3.20876"
                           yFract="0.36301338"
                           z3="5.69488"
                           zFract="0.68824239"/>
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                           id="a48"
                           x3="7.56056"
                           xFract="0.85534113"
                           y3="4.30919"
                           yFract="0.4875072"
                           z3="7.06491"
                           zFract="0.8538144"/>
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                           id="a49"
                           x3="5.84191"
                           xFract="0.66090685"
                           y3="5.74643"
                           yFract="0.65010501"
                           z3="8.27282"
                           zFract="0.99979374"/>
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                           id="a50"
                           x3="7.24133"
                           xFract="0.81922601"
                           y3="7.25443"
                           yFract="0.82070804"
                           z3="1.40501"
                           zFract="0.16979944"/>
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                           id="a51"
                           x3="5.89709"
                           xFract="0.66714948"
                           y3="5.78193"
                           yFract="0.6541212"
                           z3="2.6485"
                           zFract="0.32007873"/>
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                           id="a52"
                           x3="7.38591"
                           xFract="0.83558263"
                           y3="7.01882"
                           yFract="0.79405301"
                           z3="3.89076"
                           zFract="0.47020937"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99013"
                           xFract="0.67767528"
                           y3="5.58181"
                           yFract="0.63148123"
                           z3="5.64234"
                           zFract="0.68189278"/>
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                           id="a54"
                           x3="7.62266"
                           xFract="0.86236663"
                           y3="7.17441"
                           yFract="0.81165522"
                           z3="6.80983"
                           zFract="0.82298726"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s16;s13s17;s14;;s16;;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s13s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s17s18s23s28s30s31s33s34;s23s30s31s34s35;s32;s7s20;s20s22s38;s3s5s11s39;s34s36;s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s47;s30s36s43s48;s37;s26s28s32s34s44s50;s41s46s50s51;s28s30s34s36s46s47s48s49s52;s1s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.955">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.50197"
                           xFract="0.96184471"
                           y3="0.01769"
                           yFract="0.0020013"
                           z3="8.19189"
                           zFract="0.99001312"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69056"
                           xFract="0.1912564"
                           y3="1.64115"
                           yFract="0.18566655"
                           z3="1.34667"
                           zFract="0.16274889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.80624"
                           xFract="0.99626738"
                           y3="0.37853"
                           yFract="0.04282385"
                           z3="2.46729"
                           zFract="0.29817899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59343"
                           xFract="0.18026789"
                           y3="1.47269"
                           yFract="0.16660834"
                           z3="4.1805"
                           zFract="0.50522527"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64851"
                           xFract="0.97842307"
                           y3="0.0558"
                           yFract="0.00631276"
                           z3="5.39715"
                           zFract="0.65226087"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53747"
                           xFract="0.17393703"
                           y3="1.41293"
                           yFract="0.15984757"
                           z3="6.92689"
                           zFract="0.83713429"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64716"
                           xFract="0.97827034"
                           y3="2.78124"
                           yFract="0.31464719"
                           z3="0.33632"
                           zFract="0.04064523"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69583"
                           xFract="0.19185261"
                           y3="4.2436"
                           yFract="0.48008688"
                           z3="1.19917"
                           zFract="0.14492309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29483"
                           xFract="0.0333547"
                           y3="3.11763"
                           yFract="0.35270366"
                           z3="2.74782"
                           zFract="0.33208183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.26227"
                           xFract="0.14280311"
                           y3="4.23012"
                           yFract="0.47856186"
                           z3="4.38854"
                           zFract="0.5303675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75269"
                           xFract="0.99020916"
                           y3="2.68275"
                           yFract="0.30350482"
                           z3="5.69014"
                           zFract="0.68766955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.29722"
                           xFract="0.14675707"
                           y3="4.11345"
                           yFract="0.46536275"
                           z3="7.00599"
                           zFract="0.84669375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15721"
                           xFract="0.01778548"
                           y3="5.89926"
                           yFract="0.66739497"
                           z3="8.21727"
                           zFract="0.99308037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30999"
                           xFract="0.14820176"
                           y3="7.45204"
                           yFract="0.84306405"
                           z3="1.26291"
                           zFract="0.15262625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17248"
                           xFract="0.019513"
                           y3="5.65328"
                           yFract="0.63956677"
                           z3="2.63888"
                           zFract="0.31891613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29887"
                           xFract="0.14694374"
                           y3="7.74044"
                           yFract="0.87569131"
                           z3="3.81902"
                           zFract="0.46153939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17682"
                           xFract="0.020004"
                           y3="6.0460"
                           yFract="0.68399596"
                           z3="5.49398"
                           zFract="0.66396305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.47308"
                           xFract="0.16665246"
                           y3="7.77168"
                           yFract="0.87922556"
                           z3="6.83694"
                           zFract="0.82626358"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.04515"
                           xFract="0.34450385"
                           y3="8.75647"
                           yFract="0.9906368"
                           z3="0.13769"
                           zFract="0.01664023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.58131"
                           xFract="0.51829268"
                           y3="1.43076"
                           yFract="0.16186471"
                           z3="1.42405"
                           zFract="0.17210048"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30042"
                           xFract="0.37338305"
                           y3="8.77714"
                           yFract="0.99297524"
                           z3="2.84091"
                           zFract="0.34333202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54308"
                           xFract="0.51396764"
                           y3="1.43792"
                           yFract="0.16267474"
                           z3="4.14651"
                           zFract="0.50111749"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.13843"
                           xFract="0.3550568"
                           y3="8.79641"
                           yFract="0.99515529"
                           z3="5.37727"
                           zFract="0.64985832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.3886"
                           xFract="0.49649101"
                           y3="1.20034"
                           yFract="0.13579684"
                           z3="6.84646"
                           zFract="0.82741409"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13829"
                           xFract="0.35504097"
                           y3="2.84206"
                           yFract="0.32152788"
                           z3="7.99297"
                           zFract="0.96597308"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3426"
                           xFract="0.49128694"
                           y3="4.27094"
                           yFract="0.4831799"
                           z3="1.55424"
                           zFract="0.18783431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00826"
                           xFract="0.34033041"
                           y3="2.9322"
                           yFract="0.3317256"
                           z3="2.99194"
                           zFract="0.36158443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31145"
                           xFract="0.48776288"
                           y3="4.72005"
                           yFract="0.53398861"
                           z3="4.14754"
                           zFract="0.50124196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13898"
                           xFract="0.35511903"
                           y3="2.88955"
                           yFract="0.32690052"
                           z3="5.40966"
                           zFract="0.65377274"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25899"
                           xFract="0.48182798"
                           y3="4.67206"
                           yFract="0.52855941"
                           z3="6.98116"
                           zFract="0.84369297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.81295"
                           xFract="0.31823461"
                           y3="6.07128"
                           yFract="0.68685594"
                           z3="8.11369"
                           zFract="0.98056243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38617"
                           xFract="0.4962161"
                           y3="7.0465"
                           yFract="0.79718451"
                           z3="1.4347"
                           zFract="0.17338756"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70618"
                           xFract="0.30615551"
                           y3="6.01151"
                           yFract="0.68009404"
                           z3="2.82271"
                           zFract="0.3411325"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57911"
                           xFract="0.51804379"
                           y3="7.21383"
                           yFract="0.81611488"
                           z3="4.2257"
                           zFract="0.51068782"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.7637"
                           xFract="0.31266286"
                           y3="6.19321"
                           yFract="0.70065012"
                           z3="5.4950"
                           zFract="0.66408632"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64738"
                           xFract="0.52576731"
                           y3="7.34659"
                           yFract="0.83113428"
                           z3="6.80024"
                           zFract="0.82182828"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86005"
                           xFract="0.66295907"
                           y3="8.73505"
                           yFract="0.98821351"
                           z3="0.03546"
                           zFract="0.00428544"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.87863"
                           xFract="0.77819304"
                           y3="1.85763"
                           yFract="0.21015736"
                           z3="1.35142"
                           zFract="0.16332294"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.98028"
                           xFract="0.67656093"
                           y3="0.01194"
                           yFract="0.0013508"
                           z3="2.7767"
                           zFract="0.33557206"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51927"
                           xFract="0.85066991"
                           y3="1.64245"
                           yFract="0.18581362"
                           z3="4.01948"
                           zFract="0.48576555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01149"
                           xFract="0.68009177"
                           y3="8.67028"
                           yFract="0.98088596"
                           z3="5.3973"
                           zFract="0.652279"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.89062"
                           xFract="0.77954949"
                           y3="1.68148"
                           yFract="0.19022916"
                           z3="7.03389"
                           zFract="0.85006554"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.54244"
                           xFract="0.62702722"
                           y3="3.14237"
                           yFract="0.35550254"
                           z3="8.18229"
                           zFract="0.98885294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.34513"
                           xFract="0.83096911"
                           y3="4.36776"
                           yFract="0.49413334"
                           z3="1.39829"
                           zFract="0.16898731"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81492"
                           xFract="0.65785342"
                           y3="3.08094"
                           yFract="0.34855285"
                           z3="2.9247"
                           zFract="0.35345828"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6544"
                           xFract="0.86595744"
                           y3="4.52941"
                           yFract="0.51242113"
                           z3="4.38384"
                           zFract="0.52979949"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.65927"
                           xFract="0.64024443"
                           y3="3.20734"
                           yFract="0.36285273"
                           z3="5.68748"
                           zFract="0.68734808"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56596"
                           xFract="0.85595205"
                           y3="4.30978"
                           yFract="0.48757395"
                           z3="7.08031"
                           zFract="0.85567553"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83253"
                           xFract="0.65984568"
                           y3="5.73594"
                           yFract="0.64891826"
                           z3="0.00335"
                           zFract="0.00040486"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22932"
                           xFract="0.8178673"
                           y3="7.24783"
                           yFract="0.81996137"
                           z3="1.39338"
                           zFract="0.16839392"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.89858"
                           xFract="0.66731804"
                           y3="5.79317"
                           yFract="0.6553928"
                           z3="2.63964"
                           zFract="0.31900798"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37943"
                           xFract="0.83484954"
                           y3="7.01621"
                           yFract="0.79375774"
                           z3="3.8963"
                           zFract="0.4708789"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99407"
                           xFract="0.67812102"
                           y3="5.5480"
                           yFract="0.62765623"
                           z3="5.65174"
                           zFract="0.6830288"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.61484"
                           xFract="0.86148194"
                           y3="7.18224"
                           yFract="0.81254104"
                           z3="6.80412"
                           zFract="0.82229719"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.956">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="8.49737"
                           xFract="0.9613243"
                           y3="0.03845"
                           yFract="0.00434992"
                           z3="8.19958"
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                     <atom elementType="Cu"
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                           y3="1.6407"
                           yFract="0.18561564"
                           z3="1.35516"
                           zFract="0.16377493"/>
                     <atom elementType="Cu"
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                           x3="8.81743"
                           xFract="0.99753333"
                           y3="0.38179"
                           yFract="0.04319266"
                           z3="2.46268"
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                     <atom elementType="Cu"
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                           y3="1.47605"
                           yFract="0.16698846"
                           z3="4.18891"
                           zFract="0.50624165"/>
                     <atom elementType="Cu"
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                           x3="8.6586"
                           xFract="0.97956457"
                           y3="0.05098"
                           yFract="0.00576747"
                           z3="5.41005"
                           zFract="0.65381988"/>
                     <atom elementType="Cu"
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                           xFract="0.17478325"
                           y3="1.42343"
                           yFract="0.16103546"
                           z3="6.92871"
                           zFract="0.83735424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.64954"
                           xFract="0.9785396"
                           y3="2.78099"
                           yFract="0.31461891"
                           z3="0.34447"
                           zFract="0.04163018"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70116"
                           xFract="0.1924556"
                           y3="4.24214"
                           yFract="0.4799217"
                           z3="1.2016"
                           zFract="0.14521677"/>
                     <atom elementType="Cu"
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                           x3="0.30215"
                           xFract="0.03418283"
                           y3="3.1205"
                           yFract="0.35302835"
                           z3="2.75189"
                           zFract="0.33257371"/>
                     <atom elementType="Cu"
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                           x3="1.26886"
                           xFract="0.14354865"
                           y3="4.21931"
                           yFract="0.4773389"
                           z3="4.38122"
                           zFract="0.52948285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.73524"
                           xFract="0.98823501"
                           y3="2.67189"
                           yFract="0.30227621"
                           z3="5.70088"
                           zFract="0.6889675"/>
                     <atom elementType="Cu"
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                           x3="1.30445"
                           xFract="0.14757501"
                           y3="4.11575"
                           yFract="0.46562295"
                           z3="7.01789"
                           zFract="0.8481319"/>
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                           y3="5.89386"
                           yFract="0.66678406"
                           z3="8.20397"
                           zFract="0.99147303"/>
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                           xFract="0.14789065"
                           y3="7.44255"
                           yFract="0.84199043"
                           z3="1.25769"
                           zFract="0.1519954"/>
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                           xFract="0.01925846"
                           y3="5.65493"
                           yFract="0.63975344"
                           z3="2.63255"
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                           y3="7.74949"
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                           y3="7.77283"
                           yFract="0.87935566"
                           z3="6.83161"
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                           xFract="0.34635356"
                           y3="8.75455"
                           yFract="0.99041959"
                           z3="0.13144"
                           zFract="0.0158849"/>
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                           xFract="0.51646786"
                           y3="1.43304"
                           yFract="0.16212265"
                           z3="1.4049"
                           zFract="0.16978615"/>
                     <atom elementType="Cu"
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                           xFract="0.37385595"
                           y3="8.78136"
                           yFract="0.99345266"
                           z3="2.84975"
                           zFract="0.34440036"/>
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                           xFract="0.51534559"
                           y3="1.43123"
                           yFract="0.16191789"
                           z3="4.15145"
                           zFract="0.5017145"/>
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                           id="a23"
                           x3="3.13146"
                           xFract="0.35426827"
                           y3="8.79275"
                           yFract="0.99474123"
                           z3="5.36314"
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                           y3="1.21926"
                           yFract="0.1379373"
                           z3="6.8459"
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                           xFract="0.3552627"
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                           yFract="0.3234613"
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                           zFract="0.96626312"/>
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                           xFract="0.49164896"
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                           yFract="0.48432593"
                           z3="1.55518"
                           zFract="0.18794791"/>
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                           xFract="0.34009963"
                           y3="2.93809"
                           yFract="0.33239194"
                           z3="2.99008"
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                           yFract="0.52640763"
                           z3="6.99246"
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                           y3="6.06019"
                           yFract="0.6856013"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s16;s13s17;s14;;s16;;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s28s32;s21s23s28s33;s17s18s23s28s30s31s34;s23s31s34s35;s32;s3s7s20;s20s22s38;s3s5s11s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s47;s26s32s44;s37s49;s26s28s32s34s44s49s50;s41s46s50s51;s28s30s34s36s46s47s48s52;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.957">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49311"
                           xFract="0.96084236"
                           y3="0.06044"
                           yFract="0.0068377"
                           z3="8.20775"
                           zFract="0.99192985"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.6857"
                           xFract="0.19070658"
                           y3="1.63936"
                           yFract="0.18546405"
                           z3="1.36345"
                           zFract="0.1647768"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82773"
                           xFract="0.99869859"
                           y3="0.38467"
                           yFract="0.04351848"
                           z3="2.4578"
                           zFract="0.2970321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58724"
                           xFract="0.17956761"
                           y3="1.47871"
                           yFract="0.16728939"
                           z3="4.19736"
                           zFract="0.50726285"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66856"
                           xFract="0.98069137"
                           y3="0.04639"
                           yFract="0.00524819"
                           z3="5.4232"
                           zFract="0.65540909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55234"
                           xFract="0.1756193"
                           y3="1.43355"
                           yFract="0.16218035"
                           z3="6.93058"
                           zFract="0.83758023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.65409"
                           xFract="0.97905435"
                           y3="2.78018"
                           yFract="0.31452727"
                           z3="0.35055"
                           zFract="0.04236496"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70697"
                           xFract="0.1931129"
                           y3="4.24132"
                           yFract="0.47982894"
                           z3="1.20402"
                           zFract="0.14550923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30758"
                           xFract="0.03479713"
                           y3="3.12167"
                           yFract="0.35316071"
                           z3="2.75507"
                           zFract="0.33295802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.27793"
                           xFract="0.14457475"
                           y3="4.20954"
                           yFract="0.4762336"
                           z3="4.37515"
                           zFract="0.52874928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71779"
                           xFract="0.98626086"
                           y3="2.66095"
                           yFract="0.30103855"
                           z3="5.71188"
                           zFract="0.69029689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3125"
                           xFract="0.14848573"
                           y3="4.11858"
                           yFract="0.46594312"
                           z3="7.02908"
                           zFract="0.84948424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14646"
                           xFract="0.01656931"
                           y3="5.88824"
                           yFract="0.66614826"
                           z3="8.1912"
                           zFract="0.98992973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30477"
                           xFract="0.14761122"
                           y3="7.4339"
                           yFract="0.84101184"
                           z3="1.25308"
                           zFract="0.15143827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16813"
                           xFract="0.01902088"
                           y3="5.65734"
                           yFract="0.64002608"
                           z3="2.62609"
                           zFract="0.31737042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30144"
                           xFract="0.14723449"
                           y3="7.75782"
                           yFract="0.87765755"
                           z3="3.78985"
                           zFract="0.45801411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19673"
                           xFract="0.02225645"
                           y3="5.99788"
                           yFract="0.67855205"
                           z3="5.47022"
                           zFract="0.66109159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.45463"
                           xFract="0.16456517"
                           y3="7.77335"
                           yFract="0.87941449"
                           z3="6.8267"
                           zFract="0.82502604"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.0781"
                           xFract="0.34823155"
                           y3="8.7525"
                           yFract="0.99018767"
                           z3="0.12522"
                           zFract="0.01513319"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.54746"
                           xFract="0.51446316"
                           y3="1.43613"
                           yFract="0.16247223"
                           z3="1.38568"
                           zFract="0.16746336"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30746"
                           xFract="0.3741795"
                           y3="8.78531"
                           yFract="0.99389953"
                           z3="2.85752"
                           zFract="0.34533939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.56852"
                           xFract="0.51684572"
                           y3="1.42501"
                           yFract="0.1612142"
                           z3="4.15683"
                           zFract="0.50236469"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.12335"
                           xFract="0.35335077"
                           y3="8.78852"
                           yFract="0.99426268"
                           z3="5.34916"
                           zFract="0.64646115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40142"
                           xFract="0.49794137"
                           y3="1.2387"
                           yFract="0.14013659"
                           z3="6.84523"
                           zFract="0.82726545"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14173"
                           xFract="0.35543014"
                           y3="2.87606"
                           yFract="0.32537437"
                           z3="7.99909"
                           zFract="0.9667127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34763"
                           xFract="0.491856"
                           y3="4.2927"
                           yFract="0.48564166"
                           z3="1.55538"
                           zFract="0.18797208"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00422"
                           xFract="0.33987336"
                           y3="2.94426"
                           yFract="0.33308997"
                           z3="2.98741"
                           zFract="0.36103697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28874"
                           xFract="0.48519365"
                           y3="4.72874"
                           yFract="0.53497173"
                           z3="4.11879"
                           zFract="0.49776744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15359"
                           xFract="0.35677189"
                           y3="2.87093"
                           yFract="0.324794"
                           z3="5.43942"
                           zFract="0.65736932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.24191"
                           xFract="0.47989568"
                           y3="4.63414"
                           yFract="0.52426944"
                           z3="7.00206"
                           zFract="0.8462188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.8013"
                           xFract="0.31691662"
                           y3="6.04931"
                           yFract="0.68437043"
                           z3="8.09996"
                           zFract="0.97890312"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.38927"
                           xFract="0.49656681"
                           y3="7.04837"
                           yFract="0.79739606"
                           z3="1.46813"
                           zFract="0.17742767"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.70234"
                           xFract="0.30572108"
                           y3="6.01819"
                           yFract="0.68084976"
                           z3="2.78601"
                           zFract="0.3366972"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5746"
                           xFract="0.51753356"
                           y3="7.23137"
                           yFract="0.81809922"
                           z3="4.23449"
                           zFract="0.51175012"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.73018"
                           xFract="0.30887067"
                           y3="6.21418"
                           yFract="0.7030225"
                           z3="5.49617"
                           zFract="0.66422772"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65889"
                           xFract="0.52706946"
                           y3="7.36299"
                           yFract="0.83298965"
                           z3="6.81234"
                           zFract="0.8232906"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85352"
                           xFract="0.66222032"
                           y3="8.7312"
                           yFract="0.98777796"
                           z3="0.0199"
                           zFract="0.00240497"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.92657"
                           xFract="0.78361659"
                           y3="1.82152"
                           yFract="0.20607217"
                           z3="1.36862"
                           zFract="0.16540161"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.95119"
                           xFract="0.67326992"
                           y3="0.01733"
                           yFract="0.00196058"
                           z3="2.76028"
                           zFract="0.33358766"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.5229"
                           xFract="0.85108058"
                           y3="1.64448"
                           yFract="0.18604328"
                           z3="4.01813"
                           zFract="0.4856024"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98154"
                           xFract="0.67670347"
                           y3="8.69327"
                           yFract="0.98348686"
                           z3="5.42911"
                           zFract="0.65612333"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.88182"
                           xFract="0.77855393"
                           y3="1.70639"
                           yFract="0.19304728"
                           z3="7.00126"
                           zFract="0.84612211"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55167"
                           xFract="0.62807143"
                           y3="3.12299"
                           yFract="0.35331005"
                           z3="8.20937"
                           zFract="0.99212563"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.35899"
                           xFract="0.83253712"
                           y3="4.37421"
                           yFract="0.49486304"
                           z3="1.38229"
                           zFract="0.16705366"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81783"
                           xFract="0.65818264"
                           y3="3.08287"
                           yFract="0.34877119"
                           z3="2.92824"
                           zFract="0.3538861"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65571"
                           xFract="0.86610564"
                           y3="4.52459"
                           yFract="0.51187583"
                           z3="4.38919"
                           zFract="0.53044605"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.6871"
                           xFract="0.64339289"
                           y3="3.20128"
                           yFract="0.36216715"
                           z3="5.66842"
                           zFract="0.68504462"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57553"
                           xFract="0.85703472"
                           y3="4.31144"
                           yFract="0.48776175"
                           z3="7.10974"
                           zFract="0.85923223"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81689"
                           xFract="0.65807629"
                           y3="5.71655"
                           yFract="0.64672463"
                           z3="0.01415"
                           zFract="0.00171007"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20982"
                           xFract="0.81566122"
                           y3="7.23524"
                           yFract="0.81853704"
                           z3="1.3682"
                           zFract="0.16535085"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90094"
                           xFract="0.66758503"
                           y3="5.81171"
                           yFract="0.65749027"
                           z3="2.62497"
                           zFract="0.31723506"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36833"
                           xFract="0.83359377"
                           y3="7.01556"
                           yFract="0.7936842"
                           z3="3.91094"
                           zFract="0.47264818"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00291"
                           xFract="0.6791211"
                           y3="5.48719"
                           yFract="0.62077668"
                           z3="5.67045"
                           zFract="0.68528995"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.59126"
                           xFract="0.85881429"
                           y3="7.19978"
                           yFract="0.81452538"
                           z3="6.79429"
                           zFract="0.8211092"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s12s16;s13s17;s14;;s16;;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28s33;s17s18s23s28s30s31s34;s23s31s34s35;s32;s3s7s20;s20s22s38;s3s5s11s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43;s11s43s47;s26s32s44;s37s49;s26s28s32s34s44s49s50;s41s46s50s51;s28s30s34s36s46s47s48;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.958">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48922"
                           xFract="0.96040228"
                           y3="0.0835"
                           yFract="0.00944652"
                           z3="8.21629"
                           zFract="0.99296193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68457"
                           xFract="0.19057874"
                           y3="1.63713"
                           yFract="0.18521176"
                           z3="1.37141"
                           zFract="0.16573879"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83702"
                           xFract="0.99974958"
                           y3="0.38717"
                           yFract="0.04380131"
                           z3="2.4527"
                           zFract="0.29641575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58268"
                           xFract="0.17905172"
                           y3="1.48075"
                           yFract="0.16752018"
                           z3="4.20581"
                           zFract="0.50828406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67826"
                           xFract="0.98178875"
                           y3="0.04216"
                           yFract="0.00476964"
                           z3="5.43643"
                           zFract="0.65700797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.55961"
                           xFract="0.17644177"
                           y3="1.44322"
                           yFract="0.16327434"
                           z3="6.93252"
                           zFract="0.83781469"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.66084"
                           xFract="0.97981799"
                           y3="2.7788"
                           yFract="0.31437115"
                           z3="0.35448"
                           zFract="0.04283991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71318"
                           xFract="0.19381545"
                           y3="4.24117"
                           yFract="0.47981197"
                           z3="1.20645"
                           zFract="0.1458029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.3110"
                           xFract="0.03518405"
                           y3="3.12111"
                           yFract="0.35309736"
                           z3="2.75728"
                           zFract="0.3332251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.2895"
                           xFract="0.14588369"
                           y3="4.20081"
                           yFract="0.47524596"
                           z3="4.37049"
                           zFract="0.5281861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7006"
                           xFract="0.98431612"
                           y3="2.65015"
                           yFract="0.29981672"
                           z3="5.72313"
                           zFract="0.69165648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.32122"
                           xFract="0.14947224"
                           y3="4.12184"
                           yFract="0.46631193"
                           z3="7.03935"
                           zFract="0.8507254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14124"
                           xFract="0.01597876"
                           y3="5.88257"
                           yFract="0.6655068"
                           z3="8.17904"
                           zFract="0.98846016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30258"
                           xFract="0.14736346"
                           y3="7.42618"
                           yFract="0.84013846"
                           z3="1.24897"
                           zFract="0.15094156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16615"
                           xFract="0.01879688"
                           y3="5.66049"
                           yFract="0.64038245"
                           z3="2.6196"
                           zFract="0.31658608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30252"
                           xFract="0.14735667"
                           y3="7.76533"
                           yFract="0.87850717"
                           z3="3.77655"
                           zFract="0.45640677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.20861"
                           xFract="0.02360046"
                           y3="5.97452"
                           yFract="0.67590929"
                           z3="5.45887"
                           zFract="0.65971991"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.44451"
                           xFract="0.16342028"
                           y3="7.77328"
                           yFract="0.87940657"
                           z3="6.82239"
                           zFract="0.82450517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.09476"
                           xFract="0.35011633"
                           y3="8.75024"
                           yFract="0.98993199"
                           z3="0.11903"
                           zFract="0.01438511"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52845"
                           xFract="0.51231252"
                           y3="1.44003"
                           yFract="0.16291345"
                           z3="1.36657"
                           zFract="0.16515386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30897"
                           xFract="0.37435033"
                           y3="8.78904"
                           yFract="0.99432151"
                           z3="2.86409"
                           zFract="0.34613339"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.58272"
                           xFract="0.51845219"
                           y3="1.41943"
                           yFract="0.16058293"
                           z3="4.16261"
                           zFract="0.50306322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.11422"
                           xFract="0.35231788"
                           y3="8.78387"
                           yFract="0.99373662"
                           z3="5.33565"
                           zFract="0.64482842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.40907"
                           xFract="0.49880683"
                           y3="1.25844"
                           yFract="0.14236981"
                           z3="6.84441"
                           zFract="0.82716635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14264"
                           xFract="0.35553309"
                           y3="2.89247"
                           yFract="0.32723086"
                           z3="8.00427"
                           zFract="0.96733871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34807"
                           xFract="0.49190577"
                           y3="4.30573"
                           yFract="0.48711577"
                           z3="1.55486"
                           zFract="0.18790924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00235"
                           xFract="0.3396618"
                           y3="2.95055"
                           yFract="0.33380157"
                           z3="2.98407"
                           zFract="0.36063332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27684"
                           xFract="0.48384738"
                           y3="4.73229"
                           yFract="0.53537334"
                           z3="4.10498"
                           zFract="0.49609847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16007"
                           xFract="0.35750498"
                           y3="2.86267"
                           yFract="0.32385953"
                           z3="5.45602"
                           zFract="0.65937548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23144"
                           xFract="0.47871119"
                           y3="4.61559"
                           yFract="0.52217084"
                           z3="7.00976"
                           zFract="0.84714936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.79457"
                           xFract="0.31615524"
                           y3="6.03882"
                           yFract="0.68318367"
                           z3="8.09384"
                           zFract="0.9781635"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39048"
                           xFract="0.4967037"
                           y3="7.05153"
                           yFract="0.79775356"
                           z3="1.48369"
                           zFract="0.17930814"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.7000"
                           xFract="0.30545635"
                           y3="6.02065"
                           yFract="0.68112806"
                           z3="2.76787"
                           zFract="0.33450493"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57289"
                           xFract="0.51734011"
                           y3="7.23892"
                           yFract="0.81895336"
                           z3="4.23772"
                           zFract="0.51214047"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.71315"
                           xFract="0.30694404"
                           y3="6.22351"
                           yFract="0.70407802"
                           z3="5.49656"
                           zFract="0.66427485"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66283"
                           xFract="0.5275152"
                           y3="7.36969"
                           yFract="0.83374763"
                           z3="6.81884"
                           zFract="0.82407614"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85102"
                           xFract="0.66193749"
                           y3="8.72883"
                           yFract="0.98750983"
                           z3="0.01272"
                           zFract="0.00153725"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.9519"
                           xFract="0.78648222"
                           y3="1.80028"
                           yFract="0.20366924"
                           z3="1.37805"
                           zFract="0.16654125"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.93725"
                           xFract="0.67169286"
                           y3="0.01887"
                           yFract="0.0021348"
                           z3="2.7523"
                           zFract="0.33262326"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52242"
                           xFract="0.85102628"
                           y3="1.6455"
                           yFract="0.18615868"
                           z3="4.01701"
                           zFract="0.48546704"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96894"
                           xFract="0.67527801"
                           y3="8.7063"
                           yFract="0.98496097"
                           z3="5.44495"
                           zFract="0.65803764"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.88007"
                           xFract="0.77835595"
                           y3="1.71651"
                           yFract="0.19419218"
                           z3="6.98417"
                           zFract="0.84405674"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.55733"
                           xFract="0.62871175"
                           y3="3.11385"
                           yFract="0.35227602"
                           z3="8.2232"
                           zFract="0.99379703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.36553"
                           xFract="0.833277"
                           y3="4.37811"
                           yFract="0.49530426"
                           z3="1.3747"
                           zFract="0.16613639"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81948"
                           xFract="0.6583693"
                           y3="3.08507"
                           yFract="0.34902008"
                           z3="2.93206"
                           zFract="0.35434776"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65502"
                           xFract="0.86602758"
                           y3="4.51947"
                           yFract="0.5112966"
                           z3="4.38968"
                           zFract="0.53050527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.70131"
                           xFract="0.6450005"
                           y3="3.19665"
                           yFract="0.36164335"
                           z3="5.65673"
                           zFract="0.68363185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.57957"
                           xFract="0.85749177"
                           y3="4.31234"
                           yFract="0.48786357"
                           z3="7.12355"
                           zFract="0.86090121"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.81054"
                           xFract="0.6573579"
                           y3="5.70776"
                           yFract="0.6457302"
                           z3="0.01971"
                           zFract="0.00238201"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20258"
                           xFract="0.81484215"
                           y3="7.22949"
                           yFract="0.81788653"
                           z3="1.35473"
                           zFract="0.16372296"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90195"
                           xFract="0.6676993"
                           y3="5.81865"
                           yFract="0.6582754"
                           z3="2.61955"
                           zFract="0.31658004"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36374"
                           xFract="0.8330745"
                           y3="7.01756"
                           yFract="0.79391047"
                           z3="3.9200"
                           zFract="0.47374311"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00741"
                           xFract="0.6796302"
                           y3="5.4609"
                           yFract="0.61780244"
                           z3="5.67976"
                           zFract="0.68641509"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.57606"
                           xFract="0.85709468"
                           y3="7.20913"
                           yFract="0.81558316"
                           z3="6.7900"
                           zFract="0.82059074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a44" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;s2;s2s4s8;s9;s5;s10;s12;;s8s9s10s14;s14s15;s10s12s16;s13s17;s14;;s16;;s16s18s21;;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28s33;s17s18s23s28s30s31s34;s23s31s34s35;s32;s3s7s20;s20s22s38;s3s5s11s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43s46;s11s43s47;s26s32s44;s37s49;s26s28s32s34s44s49s50;s41s46s50s51;s28s30s36s46s47s48;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.959">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48568"
                           xFract="0.96000179"
                           y3="0.10742"
                           yFract="0.01215264"
                           z3="8.22506"
                           zFract="0.99402181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68448"
                           xFract="0.19056856"
                           y3="1.63402"
                           yFract="0.18485992"
                           z3="1.37893"
                           zFract="0.1666476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.00597"
                           xFract="0.0006754"
                           y3="0.38926"
                           yFract="0.04403776"
                           z3="2.44746"
                           zFract="0.29578248"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57719"
                           xFract="0.17843063"
                           y3="1.48225"
                           yFract="0.16768988"
                           z3="4.21422"
                           zFract="0.50930043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.68759"
                           xFract="0.98284427"
                           y3="0.03839"
                           yFract="0.00434314"
                           z3="5.44957"
                           zFract="0.65859598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56676"
                           xFract="0.17725066"
                           y3="1.45235"
                           yFract="0.16430723"
                           z3="6.93457"
                           zFract="0.83806244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.6698"
                           xFract="0.98083165"
                           y3="2.77688"
                           yFract="0.31415394"
                           z3="0.35621"
                           zFract="0.04304899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71969"
                           xFract="0.19455194"
                           y3="4.2417"
                           yFract="0.47987193"
                           z3="1.20894"
                           zFract="0.14610383"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31234"
                           xFract="0.03533564"
                           y3="3.11882"
                           yFract="0.35283829"
                           z3="2.75846"
                           zFract="0.33336771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.30352"
                           xFract="0.1474698"
                           y3="4.19309"
                           yFract="0.47437258"
                           z3="4.36733"
                           zFract="0.52780421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.68393"
                           xFract="0.98243021"
                           y3="2.63968"
                           yFract="0.29863223"
                           z3="5.73456"
                           zFract="0.69303783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.33049"
                           xFract="0.15052097"
                           y3="4.12544"
                           yFract="0.4667192"
                           z3="7.0485"
                           zFract="0.8518312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1362"
                           xFract="0.01540858"
                           y3="5.87706"
                           yFract="0.66488344"
                           z3="8.16759"
                           zFract="0.9870764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30068"
                           xFract="0.14714851"
                           y3="7.41948"
                           yFract="0.83938047"
                           z3="1.24524"
                           zFract="0.15049078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16428"
                           xFract="0.01858532"
                           y3="5.66434"
                           yFract="0.64081801"
                           z3="2.61317"
                           zFract="0.315809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.3034"
                           xFract="0.14745622"
                           y3="7.77192"
                           yFract="0.87925271"
                           z3="3.76421"
                           zFract="0.45491545"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.22142"
                           xFract="0.02504968"
                           y3="5.9521"
                           yFract="0.67337287"
                           z3="5.44823"
                           zFract="0.65843404"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.43391"
                           xFract="0.16222108"
                           y3="7.77263"
                           yFract="0.87933303"
                           z3="6.81883"
                           zFract="0.82407493"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.11125"
                           xFract="0.35198188"
                           y3="8.74771"
                           yFract="0.98964576"
                           z3="0.11284"
                           zFract="0.01363703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50845"
                           xFract="0.51004988"
                           y3="1.44472"
                           yFract="0.16344404"
                           z3="1.34778"
                           zFract="0.16288303"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30913"
                           xFract="0.37436843"
                           y3="8.79263"
                           yFract="0.99472765"
                           z3="2.86936"
                           zFract="0.34677029"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59766"
                           xFract="0.52014239"
                           y3="1.41465"
                           yFract="0.16004216"
                           z3="4.16876"
                           zFract="0.50380646"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.10418"
                           xFract="0.35118203"
                           y3="8.77893"
                           yFract="0.99317775"
                           z3="5.32286"
                           zFract="0.64328272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.41732"
                           xFract="0.49974016"
                           y3="1.27828"
                           yFract="0.14461435"
                           z3="6.84343"
                           zFract="0.82704791"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14288"
                           xFract="0.35556024"
                           y3="2.90804"
                           yFract="0.32899233"
                           z3="8.01107"
                           zFract="0.96816051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34714"
                           xFract="0.49180056"
                           y3="4.32004"
                           yFract="0.48873468"
                           z3="1.55365"
                           zFract="0.18776301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00066"
                           xFract="0.33947061"
                           y3="2.95681"
                           yFract="0.33450977"
                           z3="2.98017"
                           zFract="0.36016199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2647"
                           xFract="0.48247396"
                           y3="4.73537"
                           yFract="0.53572179"
                           z3="4.09179"
                           zFract="0.49450442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16597"
                           xFract="0.35817246"
                           y3="2.85518"
                           yFract="0.32301217"
                           z3="5.47338"
                           zFract="0.66147349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22008"
                           xFract="0.47742601"
                           y3="4.59762"
                           yFract="0.52013786"
                           z3="7.01536"
                           zFract="0.84782614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.78735"
                           xFract="0.31533843"
                           y3="6.02888"
                           yFract="0.68205914"
                           z3="8.08829"
                           zFract="0.97749277"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39139"
                           xFract="0.49680665"
                           y3="7.05624"
                           yFract="0.79828641"
                           z3="1.49817"
                           zFract="0.18105809"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6973"
                           xFract="0.30515089"
                           y3="6.02251"
                           yFract="0.68133849"
                           z3="2.75008"
                           zFract="0.33235496"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57164"
                           xFract="0.51719869"
                           y3="7.24544"
                           yFract="0.81969098"
                           z3="4.24022"
                           zFract="0.5124426"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69622"
                           xFract="0.30502871"
                           y3="6.23195"
                           yFract="0.70503285"
                           z3="5.49674"
                           zFract="0.66429661"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6654"
                           xFract="0.52780595"
                           y3="7.3751"
                           yFract="0.83435968"
                           z3="6.82549"
                           zFract="0.82487981"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84912"
                           xFract="0.66172254"
                           y3="8.72637"
                           yFract="0.98723153"
                           z3="0.00604"
                           zFract="0.00072995"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="6.97759"
                           xFract="0.78938858"
                           y3="1.77715"
                           yFract="0.2010525"
                           z3="1.38805"
                           zFract="0.16774978"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92382"
                           xFract="0.67017349"
                           y3="0.01957"
                           yFract="0.00221399"
                           z3="2.74446"
                           zFract="0.33167577"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.52044"
                           xFract="0.85080228"
                           y3="1.64638"
                           yFract="0.18625823"
                           z3="4.01557"
                           zFract="0.48529302"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95811"
                           xFract="0.67405279"
                           y3="8.72024"
                           yFract="0.98653803"
                           z3="5.46058"
                           zFract="0.65992657"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.88009"
                           xFract="0.77835821"
                           y3="1.72484"
                           yFract="0.19513457"
                           z3="6.96695"
                           zFract="0.84197565"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.56378"
                           xFract="0.62944146"
                           y3="3.10515"
                           yFract="0.35129177"
                           z3="8.23718"
                           zFract="0.99548655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37173"
                           xFract="0.83397842"
                           y3="4.38238"
                           yFract="0.49578733"
                           z3="1.36753"
                           zFract="0.16526988"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82127"
                           xFract="0.65857181"
                           y3="3.08801"
                           yFract="0.34935269"
                           z3="2.93695"
                           zFract="0.35493873"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65351"
                           xFract="0.86585675"
                           y3="4.5125"
                           yFract="0.51050807"
                           z3="4.38858"
                           zFract="0.53037233"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.71548"
                           xFract="0.64660358"
                           y3="3.19095"
                           yFract="0.3609985"
                           z3="5.6436"
                           zFract="0.68204505"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58303"
                           xFract="0.85788321"
                           y3="4.31317"
                           yFract="0.48795747"
                           z3="7.13659"
                           zFract="0.86247713"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80508"
                           xFract="0.6567402"
                           y3="5.69964"
                           yFract="0.64481157"
                           z3="0.02523"
                           zFract="0.00304912"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19715"
                           xFract="0.81422784"
                           y3="7.22425"
                           yFract="0.81729372"
                           z3="1.34076"
                           zFract="0.16203465"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90296"
                           xFract="0.66781356"
                           y3="5.82387"
                           yFract="0.65886595"
                           z3="2.61562"
                           zFract="0.31610509"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35979"
                           xFract="0.83262763"
                           y3="7.02109"
                           yFract="0.79430982"
                           z3="3.93019"
                           zFract="0.4749746"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01171"
                           xFract="0.68011666"
                           y3="5.43776"
                           yFract="0.61518456"
                           z3="5.68904"
                           zFract="0.68753661"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.55894"
                           xFract="0.85515786"
                           y3="7.21865"
                           yFract="0.81666018"
                           z3="6.78606"
                           zFract="0.82011458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s9;s5;s6s10;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28s33;s17s18s23s28s31s34;s23s31s34s35;s32;s7s20;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43s46;s11s42s43s47;s26s32s44;s37s49;s26s28s32s34s44s49s50;s41s46s50s51;s28s30s36s46s47s48;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.960">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48254"
                           xFract="0.95964656"
                           y3="0.13203"
                           yFract="0.01493682"
                           z3="8.23394"
                           zFract="0.99509498"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68556"
                           xFract="0.19069074"
                           y3="1.63003"
                           yFract="0.18440852"
                           z3="1.38592"
                           zFract="0.16749236"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01296"
                           xFract="0.00146619"
                           y3="0.39091"
                           yFract="0.04422442"
                           z3="2.44219"
                           zFract="0.29514558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57082"
                           xFract="0.17770998"
                           y3="1.48329"
                           yFract="0.16780754"
                           z3="4.22254"
                           zFract="0.51030593"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69643"
                           xFract="0.98384436"
                           y3="0.03518"
                           yFract="0.00397998"
                           z3="5.46246"
                           zFract="0.66015377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57377"
                           xFract="0.17804372"
                           y3="1.46088"
                           yFract="0.16527225"
                           z3="6.93673"
                           zFract="0.83832348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.68089"
                           xFract="0.98208629"
                           y3="2.77447"
                           yFract="0.31388129"
                           z3="0.35572"
                           zFract="0.04298977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72637"
                           xFract="0.19530766"
                           y3="4.24291"
                           yFract="0.48000882"
                           z3="1.21154"
                           zFract="0.14641804"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31155"
                           xFract="0.03524627"
                           y3="3.11485"
                           yFract="0.35238915"
                           z3="2.75859"
                           zFract="0.33338342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.31992"
                           xFract="0.14932516"
                           y3="4.18633"
                           yFract="0.47360781"
                           z3="4.36569"
                           zFract="0.52760601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.66806"
                           xFract="0.9806348"
                           y3="2.62974"
                           yFract="0.2975077"
                           z3="5.74611"
                           zFract="0.69443368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3402"
                           xFract="0.15161948"
                           y3="4.12931"
                           yFract="0.46715702"
                           z3="7.05637"
                           zFract="0.85278231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1314"
                           xFract="0.01486554"
                           y3="5.87189"
                           yFract="0.66429855"
                           z3="8.1569"
                           zFract="0.98578448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29905"
                           xFract="0.1469641"
                           y3="7.41389"
                           yFract="0.83874807"
                           z3="1.2418"
                           zFract="0.15007505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16249"
                           xFract="0.01838282"
                           y3="5.66886"
                           yFract="0.64132936"
                           z3="2.6069"
                           zFract="0.31505125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30406"
                           xFract="0.14753089"
                           y3="7.77752"
                           yFract="0.87988625"
                           z3="3.75293"
                           zFract="0.45355223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23489"
                           xFract="0.02657357"
                           y3="5.93089"
                           yFract="0.67097334"
                           z3="5.4385"
                           zFract="0.65725814"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.42293"
                           xFract="0.16097889"
                           y3="7.77142"
                           yFract="0.87919614"
                           z3="6.8162"
                           zFract="0.82375709"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.12739"
                           xFract="0.35380783"
                           y3="8.74483"
                           yFract="0.98931994"
                           z3="0.10659"
                           zFract="0.0128817"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48772"
                           xFract="0.50770466"
                           y3="1.45019"
                           yFract="0.16406287"
                           z3="1.3295"
                           zFract="0.16067384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30799"
                           xFract="0.37423946"
                           y3="8.79616"
                           yFract="0.99512701"
                           z3="2.87324"
                           zFract="0.3472392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61316"
                           xFract="0.52189593"
                           y3="1.41077"
                           yFract="0.15960321"
                           z3="4.1752"
                           zFract="0.50458475"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.09334"
                           xFract="0.34995568"
                           y3="8.77383"
                           yFract="0.99260077"
                           z3="5.31104"
                           zFract="0.64185424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.42602"
                           xFract="0.50072441"
                           y3="1.29805"
                           yFract="0.14685097"
                           z3="6.84232"
                           zFract="0.82691376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14239"
                           xFract="0.35550481"
                           y3="2.92244"
                           yFract="0.33062143"
                           z3="8.01961"
                           zFract="0.9691926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34486"
                           xFract="0.49154262"
                           y3="4.33549"
                           yFract="0.49048257"
                           z3="1.55175"
                           zFract="0.18753339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99922"
                           xFract="0.3393077"
                           y3="2.96289"
                           yFract="0.33519762"
                           z3="2.9758"
                           zFract="0.35963386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2524"
                           xFract="0.48108244"
                           y3="4.73804"
                           yFract="0.53602385"
                           z3="4.07937"
                           zFract="0.49300343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17125"
                           xFract="0.3587698"
                           y3="2.84851"
                           yFract="0.32225758"
                           z3="5.49119"
                           zFract="0.66362587"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20817"
                           xFract="0.47607861"
                           y3="4.58049"
                           yFract="0.51819991"
                           z3="7.01869"
                           zFract="0.84822858"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77971"
                           xFract="0.3144741"
                           y3="6.01964"
                           yFract="0.6810138"
                           z3="8.08336"
                           zFract="0.97689697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39199"
                           xFract="0.49687453"
                           y3="7.06253"
                           yFract="0.79899801"
                           z3="1.51137"
                           zFract="0.18265335"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6942"
                           xFract="0.30480018"
                           y3="6.02376"
                           yFract="0.6814799"
                           z3="2.73276"
                           zFract="0.33026179"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57091"
                           xFract="0.51711611"
                           y3="7.25084"
                           yFract="0.8203019"
                           z3="4.24203"
                           zFract="0.51266135"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67962"
                           xFract="0.30315072"
                           y3="6.23946"
                           yFract="0.70588247"
                           z3="5.49667"
                           zFract="0.66428815"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66651"
                           xFract="0.52793152"
                           y3="7.37902"
                           yFract="0.83480315"
                           z3="6.83219"
                           zFract="0.82568952"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84788"
                           xFract="0.66158225"
                           y3="8.7240"
                           yFract="0.98696341"
                           z3="8.27448"
                           zFract="0.99999436"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.00329"
                           xFract="0.79229607"
                           y3="1.75237"
                           yFract="0.19824909"
                           z3="1.39863"
                           zFract="0.1690284"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91097"
                           xFract="0.66871975"
                           y3="0.0194"
                           yFract="0.00219476"
                           z3="2.73674"
                           zFract="0.33074279"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51703"
                           xFract="0.8504165"
                           y3="1.64702"
                           yFract="0.18633064"
                           z3="4.01381"
                           zFract="0.48508031"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94915"
                           xFract="0.67303913"
                           y3="8.73499"
                           yFract="0.98820673"
                           z3="5.47587"
                           zFract="0.66177441"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.88183"
                           xFract="0.77855506"
                           y3="1.7312"
                           yFract="0.19585409"
                           z3="6.94989"
                           zFract="0.8399139"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.57109"
                           xFract="0.63026845"
                           y3="3.09694"
                           yFract="0.35036296"
                           z3="8.25132"
                           zFract="0.99719541"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.37755"
                           xFract="0.83463685"
                           y3="4.38694"
                           yFract="0.49630321"
                           z3="1.36088"
                           zFract="0.1644662"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82322"
                           xFract="0.65879242"
                           y3="3.09163"
                           yFract="0.34976223"
                           z3="2.94266"
                           zFract="0.3556288"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65125"
                           xFract="0.86560107"
                           y3="4.50367"
                           yFract="0.50950911"
                           z3="4.3858"
                           zFract="0.53003636"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.72944"
                           xFract="0.6481829"
                           y3="3.18421"
                           yFract="0.36023599"
                           z3="5.62901"
                           zFract="0.68028181"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58585"
                           xFract="0.85820224"
                           y3="4.31381"
                           yFract="0.48802987"
                           z3="7.14873"
                           zFract="0.86394428"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80043"
                           xFract="0.65621414"
                           y3="5.69222"
                           yFract="0.64397213"
                           z3="0.0306"
                           zFract="0.0036981"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19357"
                           xFract="0.81382283"
                           y3="7.21961"
                           yFract="0.81676878"
                           z3="1.32636"
                           zFract="0.16029437"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90408"
                           xFract="0.66794027"
                           y3="5.8273"
                           yFract="0.659254"
                           z3="2.61331"
                           zFract="0.31582592"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35648"
                           xFract="0.83225316"
                           y3="7.02609"
                           yFract="0.79487548"
                           z3="3.94146"
                           zFract="0.47633661"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01566"
                           xFract="0.68056354"
                           y3="5.41801"
                           yFract="0.61295021"
                           z3="5.69829"
                           zFract="0.6886545"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.54017"
                           xFract="0.85303437"
                           y3="7.22818"
                           yFract="0.81773833"
                           z3="6.78245"
                           zFract="0.8196783"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s17s18s23s28s31s34;s23s31s34s35;s36;s7s20;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43s45s46;s11s42s43s47;s26s32s44;s49;s26s28s32s34s44s49s50;s46s50s51;s28s30s36s46s47s48;s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.961">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.4798"
                           xFract="0.95933658"
                           y3="0.15711"
                           yFract="0.01777417"
                           z3="8.24277"
                           zFract="0.99616212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.68791"
                           xFract="0.1909566"
                           y3="1.62521"
                           yFract="0.18386323"
                           z3="1.3923"
                           zFract="0.1682634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01872"
                           xFract="0.00211783"
                           y3="0.39205"
                           yFract="0.04435339"
                           z3="2.43698"
                           zFract="0.29451594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.56362"
                           xFract="0.17689543"
                           y3="1.48396"
                           yFract="0.16788334"
                           z3="4.23072"
                           zFract="0.5112945"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.70467"
                           xFract="0.98477656"
                           y3="0.03262"
                           yFract="0.00369037"
                           z3="5.47495"
                           zFract="0.66166322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58063"
                           xFract="0.1788198"
                           y3="1.46872"
                           yFract="0.1661592"
                           z3="6.93904"
                           zFract="0.83860265"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.69399"
                           xFract="0.98356831"
                           y3="2.77162"
                           yFract="0.31355886"
                           z3="0.35303"
                           zFract="0.04266468"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73309"
                           xFract="0.19606791"
                           y3="4.24481"
                           yFract="0.48022377"
                           z3="1.2143"
                           zFract="0.1467516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30867"
                           xFract="0.03492045"
                           y3="3.10928"
                           yFract="0.35175901"
                           z3="2.75773"
                           zFract="0.33327949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.33856"
                           xFract="0.15143395"
                           y3="4.18043"
                           yFract="0.47294033"
                           z3="4.3655"
                           zFract="0.52758305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65325"
                           xFract="0.97895932"
                           y3="2.62053"
                           yFract="0.29646575"
                           z3="5.75766"
                           zFract="0.69582953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.3502"
                           xFract="0.1527508"
                           y3="4.13338"
                           yFract="0.46761747"
                           z3="7.06279"
                           zFract="0.85355819"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12689"
                           xFract="0.01435532"
                           y3="5.86726"
                           yFract="0.66377475"
                           z3="8.14704"
                           zFract="0.98459287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29767"
                           xFract="0.14680798"
                           y3="7.40946"
                           yFract="0.83824689"
                           z3="1.23853"
                           zFract="0.14967986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16077"
                           xFract="0.01818823"
                           y3="5.6740"
                           yFract="0.64191086"
                           z3="2.60089"
                           zFract="0.31432493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30446"
                           xFract="0.14757614"
                           y3="7.78204"
                           yFract="0.8803976"
                           z3="3.74277"
                           zFract="0.45232436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.24871"
                           xFract="0.02813706"
                           y3="5.91114"
                           yFract="0.66873898"
                           z3="5.42984"
                           zFract="0.65621155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.41167"
                           xFract="0.15970502"
                           y3="7.76968"
                           yFract="0.87899929"
                           z3="6.81464"
                           zFract="0.82356856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14299"
                           xFract="0.35557269"
                           y3="8.74153"
                           yFract="0.98894661"
                           z3="0.10025"
                           zFract="0.0121155"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.46653"
                           xFract="0.50530739"
                           y3="1.45638"
                           yFract="0.16476316"
                           z3="1.31194"
                           zFract="0.15855167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30556"
                           xFract="0.37396455"
                           y3="8.79973"
                           yFract="0.99553089"
                           z3="2.87568"
                           zFract="0.34753408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.62899"
                           xFract="0.52368681"
                           y3="1.40787"
                           yFract="0.15927512"
                           z3="4.18189"
                           zFract="0.50539326"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.08183"
                           xFract="0.34865353"
                           y3="8.7687"
                           yFract="0.99202041"
                           z3="5.30041"
                           zFract="0.64056957"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.43503"
                           xFract="0.50174373"
                           y3="1.31757"
                           yFract="0.1490593"
                           z3="6.84112"
                           zFract="0.82676874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.14107"
                           xFract="0.35535547"
                           y3="2.93533"
                           yFract="0.3320797"
                           z3="8.03004"
                           zFract="0.97045309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34129"
                           xFract="0.49113874"
                           y3="4.35193"
                           yFract="0.49234246"
                           z3="1.54919"
                           zFract="0.187224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99807"
                           xFract="0.3391776"
                           y3="2.96863"
                           yFract="0.33584699"
                           z3="2.97109"
                           zFract="0.35906465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24005"
                           xFract="0.47968526"
                           y3="4.74035"
                           yFract="0.53628519"
                           z3="4.06788"
                           zFract="0.49161483"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17586"
                           xFract="0.35929133"
                           y3="2.84269"
                           yFract="0.32159915"
                           z3="5.50915"
                           zFract="0.66579639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19608"
                           xFract="0.47471084"
                           y3="4.56447"
                           yFract="0.51638754"
                           z3="7.01962"
                           zFract="0.84834097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.77173"
                           xFract="0.31357131"
                           y3="6.01122"
                           yFract="0.68006123"
                           z3="8.07906"
                           zFract="0.9763773"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39228"
                           xFract="0.49690734"
                           y3="7.07041"
                           yFract="0.79988949"
                           z3="1.52315"
                           zFract="0.18407699"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.69067"
                           xFract="0.30440083"
                           y3="6.02441"
                           yFract="0.68155344"
                           z3="2.71606"
                           zFract="0.32824355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57075"
                           xFract="0.517098"
                           y3="7.25505"
                           yFract="0.82077818"
                           z3="4.2432"
                           zFract="0.51280275"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66356"
                           xFract="0.30133382"
                           y3="6.24598"
                           yFract="0.70662009"
                           z3="5.4963"
                           zFract="0.66424343"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66609"
                           xFract="0.52788401"
                           y3="7.3813"
                           yFract="0.83506109"
                           z3="6.83881"
                           zFract="0.82648957"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84734"
                           xFract="0.66152116"
                           y3="8.72187"
                           yFract="0.98672243"
                           z3="8.26905"
                           zFract="0.99933813"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.02869"
                           xFract="0.79516963"
                           y3="1.72624"
                           yFract="0.19529295"
                           z3="1.40976"
                           zFract="0.17037349"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.89874"
                           xFract="0.66733614"
                           y3="0.01832"
                           yFract="0.00207258"
                           z3="2.72913"
                           zFract="0.3298231"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.51223"
                           xFract="0.84987346"
                           y3="1.64733"
                           yFract="0.18636571"
                           z3="4.01174"
                           zFract="0.48483015"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94212"
                           xFract="0.67224381"
                           y3="8.75039"
                           yFract="0.98994896"
                           z3="5.49072"
                           zFract="0.66356907"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.88518"
                           xFract="0.77893406"
                           y3="1.73547"
                           yFract="0.19633716"
                           z3="6.93331"
                           zFract="0.83791016"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.5793"
                           xFract="0.63119726"
                           y3="3.08928"
                           yFract="0.34949637"
                           z3="8.26557"
                           zFract="0.99891756"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38299"
                           xFract="0.83525229"
                           y3="4.39169"
                           yFract="0.49684059"
                           z3="1.35483"
                           zFract="0.16373505"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82533"
                           xFract="0.65903113"
                           y3="3.09588"
                           yFract="0.35024304"
                           z3="2.94894"
                           zFract="0.35638776"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64832"
                           xFract="0.8652696"
                           y3="4.49306"
                           yFract="0.50830878"
                           z3="4.38131"
                           zFract="0.52949373"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.74302"
                           xFract="0.64971923"
                           y3="3.1765"
                           yFract="0.35936374"
                           z3="5.61299"
                           zFract="0.67834575"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58796"
                           xFract="0.85844095"
                           y3="4.31415"
                           yFract="0.48806834"
                           z3="7.15987"
                           zFract="0.86529058"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79649"
                           xFract="0.6557684"
                           y3="5.68551"
                           yFract="0.64321301"
                           z3="0.03569"
                           zFract="0.00431324"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19189"
                           xFract="0.81363277"
                           y3="7.21561"
                           yFract="0.81631626"
                           z3="1.31161"
                           zFract="0.15851179"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90542"
                           xFract="0.66809187"
                           y3="5.82892"
                           yFract="0.65943727"
                           z3="2.61274"
                           zFract="0.31575703"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3538"
                           xFract="0.83194996"
                           y3="7.03249"
                           yFract="0.79559953"
                           z3="3.95373"
                           zFract="0.47781948"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01914"
                           xFract="0.68095723"
                           y3="5.40181"
                           yFract="0.61111747"
                           z3="5.70751"
                           zFract="0.68976876"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.51999"
                           xFract="0.85075137"
                           y3="7.23759"
                           yFract="0.8188029"
                           z3="6.77916"
                           zFract="0.8192807"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s17s18s23s28s31s34;s23s31s34s35;s36;s7s20;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s24s25s30s42;s7s38;s20s22s26s28s38s40s44;s11;s22s24s28s29s30s42s43s45s46;s11s42s43s47;s26s32s44;s49;s26s28s32s34s44s49s50;s46s50s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.962">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47751"
                           xFract="0.9590775"
                           y3="0.18245"
                           yFract="0.02064093"
                           z3="8.25141"
                           zFract="0.99720628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69159"
                           xFract="0.19137293"
                           y3="1.61955"
                           yFract="0.1832229"
                           z3="1.39802"
                           zFract="0.16895468"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02324"
                           xFract="0.00262919"
                           y3="0.39264"
                           yFract="0.04442014"
                           z3="2.43196"
                           zFract="0.29390926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.55563"
                           xFract="0.1759915"
                           y3="1.48435"
                           yFract="0.16792746"
                           z3="4.23874"
                           zFract="0.51226374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71219"
                           xFract="0.98562732"
                           y3="0.03081"
                           yFract="0.0034856"
                           z3="5.48688"
                           zFract="0.663105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.58733"
                           xFract="0.17957779"
                           y3="1.47581"
                           yFract="0.16696131"
                           z3="6.94149"
                           zFract="0.83889874"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.70894"
                           xFract="0.98525964"
                           y3="2.76837"
                           yFract="0.31319118"
                           z3="0.3482"
                           zFract="0.04208096"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73971"
                           xFract="0.19681684"
                           y3="4.24737"
                           yFract="0.48051338"
                           z3="1.21728"
                           zFract="0.14711174"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.30377"
                           xFract="0.0343661"
                           y3="3.10227"
                           yFract="0.35096595"
                           z3="2.75598"
                           zFract="0.33306799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.35928"
                           xFract="0.15377804"
                           y3="4.17529"
                           yFract="0.47235883"
                           z3="4.36663"
                           zFract="0.52771961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63981"
                           xFract="0.97743882"
                           y3="2.61222"
                           yFract="0.29552562"
                           z3="5.76908"
                           zFract="0.69720967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.36038"
                           xFract="0.15390248"
                           y3="4.13759"
                           yFract="0.46809375"
                           z3="7.06764"
                           zFract="0.85414432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12273"
                           xFract="0.01388469"
                           y3="5.86335"
                           yFract="0.6633324"
                           z3="8.13806"
                           zFract="0.98350762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29651"
                           xFract="0.14667675"
                           y3="7.40627"
                           yFract="0.837886"
                           z3="1.23534"
                           zFract="0.14929434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1591"
                           xFract="0.0179993"
                           y3="5.67969"
                           yFract="0.64255458"
                           z3="2.59524"
                           zFract="0.31364211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30454"
                           xFract="0.1475852"
                           y3="7.78543"
                           yFract="0.88078112"
                           z3="3.73381"
                           zFract="0.45124152"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.26257"
                           xFract="0.02970506"
                           y3="5.8930"
                           yFract="0.66668677"
                           z3="5.42234"
                           zFract="0.65530516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.40022"
                           xFract="0.15840966"
                           y3="7.7674"
                           yFract="0.87874135"
                           z3="6.81432"
                           zFract="0.82352988"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15787"
                           xFract="0.35725609"
                           y3="8.73776"
                           yFract="0.9885201"
                           z3="0.09376"
                           zFract="0.01133116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4451"
                           xFract="0.50288297"
                           y3="1.46325"
                           yFract="0.16554037"
                           z3="1.2953"
                           zFract="0.15654068"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.30192"
                           xFract="0.37355275"
                           y3="8.80341"
                           yFract="0.99594722"
                           z3="2.87666"
                           zFract="0.34765251"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.64493"
                           xFract="0.52549013"
                           y3="1.40599"
                           yFract="0.15906243"
                           z3="4.18874"
                           zFract="0.5062211"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.06978"
                           xFract="0.34729029"
                           y3="8.76363"
                           yFract="0.99144683"
                           z3="5.29113"
                           zFract="0.63944806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.44425"
                           xFract="0.50278681"
                           y3="1.33667"
                           yFract="0.15122013"
                           z3="6.8399"
                           zFract="0.8266213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1389"
                           xFract="0.35510998"
                           y3="2.94643"
                           yFract="0.33333546"
                           z3="8.04244"
                           zFract="0.97195167"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.3365"
                           xFract="0.49059684"
                           y3="4.36921"
                           yFract="0.49429738"
                           z3="1.5460"
                           zFract="0.18683848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99725"
                           xFract="0.33908483"
                           y3="2.97388"
                           yFract="0.33644094"
                           z3="2.96612"
                           zFract="0.35846401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22773"
                           xFract="0.47829147"
                           y3="4.74233"
                           yFract="0.53650919"
                           z3="4.05748"
                           zFract="0.49035796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17976"
                           xFract="0.35973255"
                           y3="2.83773"
                           yFract="0.32103802"
                           z3="5.52696"
                           zFract="0.66794878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18417"
                           xFract="0.47336344"
                           y3="4.54978"
                           yFract="0.51472563"
                           z3="7.01805"
                           zFract="0.84815123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.76348"
                           xFract="0.31263797"
                           y3="6.00375"
                           yFract="0.67921613"
                           z3="8.07542"
                           zFract="0.97593739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39228"
                           xFract="0.49690734"
                           y3="7.07983"
                           yFract="0.8009552"
                           z3="1.53339"
                           zFract="0.18531453"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68669"
                           xFract="0.30395056"
                           y3="6.02447"
                           yFract="0.68156023"
                           z3="2.70008"
                           zFract="0.32631232"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57119"
                           xFract="0.51714778"
                           y3="7.25803"
                           yFract="0.82111531"
                           z3="4.24379"
                           zFract="0.51287405"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64823"
                           xFract="0.29959951"
                           y3="6.25149"
                           yFract="0.70724345"
                           z3="5.49559"
                           zFract="0.66415763"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66409"
                           xFract="0.52765774"
                           y3="7.38182"
                           yFract="0.83511992"
                           z3="6.84524"
                           zFract="0.82726665"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8475"
                           xFract="0.66153926"
                           y3="8.72013"
                           yFract="0.98652558"
                           z3="8.26433"
                           zFract="0.9987677"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.05353"
                           xFract="0.79797982"
                           y3="1.69907"
                           yFract="0.19221916"
                           z3="1.42137"
                           zFract="0.17177659"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88717"
                           xFract="0.66602721"
                           y3="0.01632"
                           yFract="0.00184631"
                           z3="2.7216"
                           zFract="0.32891307"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.50612"
                           xFract="0.84918223"
                           y3="1.64723"
                           yFract="0.18635439"
                           z3="4.0094"
                           zFract="0.48454735"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93706"
                           xFract="0.67167136"
                           y3="8.76628"
                           yFract="0.99174663"
                           z3="5.50502"
                           zFract="0.66529727"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.89001"
                           xFract="0.77948048"
                           y3="1.73753"
                           yFract="0.19657021"
                           z3="6.91755"
                           zFract="0.83600552"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.58847"
                           xFract="0.63223468"
                           y3="3.0822"
                           yFract="0.34869539"
                           z3="0.00538"
                           zFract="0.00065019"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.38803"
                           xFract="0.83582247"
                           y3="4.39652"
                           yFract="0.49738702"
                           z3="1.34946"
                           zFract="0.16308607"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82758"
                           xFract="0.65928567"
                           y3="3.10071"
                           yFract="0.35078947"
                           z3="2.95555"
                           zFract="0.35718659"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64481"
                           xFract="0.8648725"
                           y3="4.48075"
                           yFract="0.50691613"
                           z3="4.3751"
                           zFract="0.52874323"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.7561"
                           xFract="0.651199"
                           y3="3.16791"
                           yFract="0.35839194"
                           z3="5.59556"
                           zFract="0.67623928"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58932"
                           xFract="0.85859481"
                           y3="4.31411"
                           yFract="0.48806381"
                           z3="7.1699"
                           zFract="0.86650274"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79315"
                           xFract="0.65539054"
                           y3="5.67953"
                           yFract="0.64253648"
                           z3="0.04038"
                           zFract="0.00488004"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19212"
                           xFract="0.81365879"
                           y3="7.21228"
                           yFract="0.81593953"
                           z3="1.29663"
                           zFract="0.15670141"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90709"
                           xFract="0.6682808"
                           y3="5.82876"
                           yFract="0.65941917"
                           z3="2.61395"
                           zFract="0.31590327"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35174"
                           xFract="0.83171691"
                           y3="7.04022"
                           yFract="0.79647404"
                           z3="3.96696"
                           zFract="0.47941836"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02205"
                           xFract="0.68128645"
                           y3="5.38927"
                           yFract="0.60969879"
                           z3="5.71666"
                           zFract="0.69087456"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.49863"
                           xFract="0.84833487"
                           y3="7.24676"
                           yFract="0.81984032"
                           z3="6.7762"
                           zFract="0.81892297"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a39" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s17s18s23s28s31s34;s23s31s34s35;s36;s7s20;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s28s29s30s42s45s46;s11s42s47;s26s32s43s44;s49;s26s28s32s34s44s49s50;s46s50s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.963">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47572"
                           xFract="0.958875"
                           y3="0.20784"
                           yFract="0.02351335"
                           z3="8.25969"
                           zFract="0.99820695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69668"
                           xFract="0.19194877"
                           y3="1.6131"
                           yFract="0.1824932"
                           z3="1.40303"
                           zFract="0.16956015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02652"
                           xFract="0.00300026"
                           y3="0.39261"
                           yFract="0.04441675"
                           z3="2.42725"
                           zFract="0.29334004"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.54691"
                           xFract="0.17500499"
                           y3="1.48456"
                           yFract="0.16795121"
                           z3="4.24654"
                           zFract="0.51320639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71889"
                           xFract="0.9863853"
                           y3="0.02983"
                           yFract="0.00337473"
                           z3="5.49814"
                           zFract="0.6644658"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59384"
                           xFract="0.18031428"
                           y3="1.48209"
                           yFract="0.16767178"
                           z3="6.9441"
                           zFract="0.83921417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.72554"
                           xFract="0.98713763"
                           y3="2.76479"
                           yFract="0.31278617"
                           z3="0.34132"
                           zFract="0.04124949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74606"
                           xFract="0.19753523"
                           y3="4.25056"
                           yFract="0.48087427"
                           z3="1.22055"
                           zFract="0.14750693"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29698"
                           xFract="0.03359794"
                           y3="3.09396"
                           yFract="0.35002583"
                           z3="2.75344"
                           zFract="0.33276103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.38188"
                           xFract="0.15633482"
                           y3="4.17077"
                           yFract="0.47184747"
                           z3="4.36892"
                           zFract="0.52799636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.62799"
                           xFract="0.9761016"
                           y3="2.60498"
                           yFract="0.29470655"
                           z3="5.78021"
                           zFract="0.69855476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.37064"
                           xFract="0.15506322"
                           y3="4.14189"
                           yFract="0.46858022"
                           z3="7.0708"
                           zFract="0.85452622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11895"
                           xFract="0.01345705"
                           y3="5.86031"
                           yFract="0.66298848"
                           z3="8.12999"
                           zFract="0.98253233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29555"
                           xFract="0.14656814"
                           y3="7.40438"
                           yFract="0.83767218"
                           z3="1.23213"
                           zFract="0.1489064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15744"
                           xFract="0.0178115"
                           y3="5.68588"
                           yFract="0.64325487"
                           z3="2.59004"
                           zFract="0.31301367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30427"
                           xFract="0.14755465"
                           y3="7.78764"
                           yFract="0.88103114"
                           z3="3.72608"
                           zFract="0.45030733"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.27615"
                           xFract="0.0312414"
                           y3="5.8766"
                           yFract="0.6648314"
                           z3="5.41609"
                           zFract="0.65454983"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.38871"
                           xFract="0.15710751"
                           y3="7.7646"
                           yFract="0.87842458"
                           z3="6.81535"
                           zFract="0.82365436"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17188"
                           xFract="0.35884107"
                           y3="8.73347"
                           yFract="0.98803477"
                           z3="0.08706"
                           zFract="0.01052145"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.42367"
                           xFract="0.50045855"
                           y3="1.47072"
                           yFract="0.16638547"
                           z3="1.27977"
                           zFract="0.15466383"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.29713"
                           xFract="0.37301085"
                           y3="8.80731"
                           yFract="0.99638843"
                           z3="2.8762"
                           zFract="0.34759692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66074"
                           xFract="0.52727875"
                           y3="1.40514"
                           yFract="0.15896627"
                           z3="4.19566"
                           zFract="0.5070574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0573"
                           xFract="0.34587841"
                           y3="8.75872"
                           yFract="0.99089135"
                           z3="5.28334"
                           zFract="0.63850661"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.45355"
                           xFract="0.50383894"
                           y3="1.35523"
                           yFract="0.15331986"
                           z3="6.83877"
                           zFract="0.82648474"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13584"
                           xFract="0.35476379"
                           y3="2.95549"
                           yFract="0.33436044"
                           z3="8.05689"
                           zFract="0.97369799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33056"
                           xFract="0.48992483"
                           y3="4.38718"
                           yFract="0.49633037"
                           z3="1.54219"
                           zFract="0.18637803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99681"
                           xFract="0.33903505"
                           y3="2.97848"
                           yFract="0.33696134"
                           z3="2.96095"
                           zFract="0.3578392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21549"
                           xFract="0.47690674"
                           y3="4.74404"
                           yFract="0.53670265"
                           z3="4.04827"
                           zFract="0.4892449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18291"
                           xFract="0.36008891"
                           y3="2.83363"
                           yFract="0.32057418"
                           z3="5.54435"
                           zFract="0.67005041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17277"
                           xFract="0.47207374"
                           y3="4.53664"
                           yFract="0.51323907"
                           z3="7.01392"
                           zFract="0.84765211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.75507"
                           xFract="0.31168653"
                           y3="5.99733"
                           yFract="0.67848983"
                           z3="8.07246"
                           zFract="0.97557967"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39207"
                           xFract="0.49688358"
                           y3="7.09072"
                           yFract="0.8021872"
                           z3="1.54202"
                           zFract="0.18635749"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.68224"
                           xFract="0.30344713"
                           y3="6.02398"
                           yFract="0.68150479"
                           z3="2.68492"
                           zFract="0.32448019"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57225"
                           xFract="0.5172677"
                           y3="7.2598"
                           yFract="0.82131556"
                           z3="4.24387"
                           zFract="0.51288372"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63384"
                           xFract="0.29797154"
                           y3="6.25598"
                           yFract="0.70775141"
                           z3="5.49452"
                           zFract="0.66402831"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.66052"
                           xFract="0.52725386"
                           y3="7.38052"
                           yFract="0.83497285"
                           z3="6.85135"
                           zFract="0.82800506"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84839"
                           xFract="0.66163995"
                           y3="8.71892"
                           yFract="0.9863887"
                           z3="8.26039"
                           zFract="0.99829154"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07757"
                           xFract="0.80069952"
                           y3="1.67123"
                           yFract="0.18906956"
                           z3="1.43338"
                           zFract="0.17322804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87625"
                           xFract="0.66479181"
                           y3="0.01339"
                           yFract="0.00151484"
                           z3="2.71414"
                           zFract="0.32801151"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49879"
                           xFract="0.84835297"
                           y3="1.64664"
                           yFract="0.18628765"
                           z3="4.00682"
                           zFract="0.48423555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93394"
                           xFract="0.67131839"
                           y3="8.78245"
                           yFract="0.99357597"
                           z3="5.51871"
                           zFract="0.66695174"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.89613"
                           xFract="0.78017285"
                           y3="1.73732"
                           yFract="0.19654645"
                           z3="6.90294"
                           zFract="0.83423986"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.59863"
                           xFract="0.63338411"
                           y3="3.07575"
                           yFract="0.34796569"
                           z3="0.01976"
                           zFract="0.00238805"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39272"
                           xFract="0.83635306"
                           y3="4.40132"
                           yFract="0.49793005"
                           z3="1.34482"
                           zFract="0.16252531"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82996"
                           xFract="0.65955493"
                           y3="3.1061"
                           yFract="0.35139925"
                           z3="2.96224"
                           zFract="0.3579951"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.64082"
                           xFract="0.86442111"
                           y3="4.46689"
                           yFract="0.50534812"
                           z3="4.3672"
                           zFract="0.5277885"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.76858"
                           xFract="0.65261089"
                           y3="3.15856"
                           yFract="0.35733415"
                           z3="5.57676"
                           zFract="0.67396725"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58987"
                           xFract="0.85865703"
                           y3="4.31358"
                           yFract="0.48800385"
                           z3="7.17873"
                           zFract="0.86756987"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79033"
                           xFract="0.65507151"
                           y3="5.67428"
                           yFract="0.64194254"
                           z3="0.04457"
                           zFract="0.00538641"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19424"
                           xFract="0.81389863"
                           y3="7.20964"
                           yFract="0.81564086"
                           z3="1.28151"
                           zFract="0.15487412"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.90918"
                           xFract="0.66851724"
                           y3="5.82691"
                           yFract="0.65920987"
                           z3="2.61696"
                           zFract="0.31626703"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35028"
                           xFract="0.83155174"
                           y3="7.04917"
                           yFract="0.79748657"
                           z3="3.98107"
                           zFract="0.48112359"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02431"
                           xFract="0.68154213"
                           y3="5.3804"
                           yFract="0.60869531"
                           z3="5.72571"
                           zFract="0.69196828"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.47632"
                           xFract="0.8458109"
                           y3="7.25559"
                           yFract="0.82083927"
                           z3="6.77358"
                           zFract="0.81860634"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s10s17s18s23s28s31s34;s23s31s34s35;s36;s7s20;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s42s45s46;s11s42s47;s26s32s43s44;s49;s26s28s32s34s44s49s50;s46s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.964">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47448"
                           xFract="0.95873471"
                           y3="0.23303"
                           yFract="0.02636315"
                           z3="8.26744"
                           zFract="0.99914355"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70318"
                           xFract="0.19268413"
                           y3="1.60586"
                           yFract="0.18167412"
                           z3="1.40732"
                           zFract="0.17007861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02863"
                           xFract="0.00323897"
                           y3="0.39188"
                           yFract="0.04433416"
                           z3="2.42299"
                           zFract="0.29282521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.53752"
                           xFract="0.17394268"
                           y3="1.48466"
                           yFract="0.16796253"
                           z3="4.25407"
                           zFract="0.51411642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72467"
                           xFract="0.9870392"
                           y3="0.02974"
                           yFract="0.00336455"
                           z3="5.50859"
                           zFract="0.66572871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60016"
                           xFract="0.18102927"
                           y3="1.48751"
                           yFract="0.16828495"
                           z3="6.94689"
                           zFract="0.83955134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.74357"
                           xFract="0.9891774"
                           y3="2.76093"
                           yFract="0.31234948"
                           z3="0.33251"
                           zFract="0.04018478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75197"
                           xFract="0.19820384"
                           y3="4.25436"
                           yFract="0.48130418"
                           z3="1.22418"
                           zFract="0.14794562"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28843"
                           xFract="0.03263066"
                           y3="3.08455"
                           yFract="0.34896125"
                           z3="2.75026"
                           zFract="0.33237672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.40615"
                           xFract="0.15908054"
                           y3="4.16674"
                           yFract="0.47139155"
                           z3="4.37217"
                           zFract="0.52838914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61809"
                           xFract="0.9749816"
                           y3="2.59897"
                           yFract="0.29402663"
                           z3="5.79087"
                           zFract="0.69984305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.38086"
                           xFract="0.15621943"
                           y3="4.14625"
                           yFract="0.46907348"
                           z3="7.07219"
                           zFract="0.8546942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11559"
                           xFract="0.01307693"
                           y3="5.85827"
                           yFract="0.66275769"
                           z3="8.12286"
                           zFract="0.98167065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29477"
                           xFract="0.1464799"
                           y3="7.40382"
                           yFract="0.83760883"
                           z3="1.22882"
                           zFract="0.14850638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15579"
                           xFract="0.01762483"
                           y3="5.69251"
                           yFract="0.64400494"
                           z3="2.58538"
                           zFract="0.3124505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30363"
                           xFract="0.14748224"
                           y3="7.78861"
                           yFract="0.88114088"
                           z3="3.71963"
                           zFract="0.44952783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28912"
                           xFract="0.03270872"
                           y3="5.86198"
                           yFract="0.66317741"
                           z3="5.41108"
                           zFract="0.65394435"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.37722"
                           xFract="0.15580763"
                           y3="7.76125"
                           yFract="0.87804559"
                           z3="6.81787"
                           zFract="0.82395891"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18486"
                           xFract="0.36030952"
                           y3="8.7286"
                           yFract="0.98748381"
                           z3="0.08009"
                           zFract="0.0096791"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40241"
                           xFract="0.49805337"
                           y3="1.47872"
                           yFract="0.16729052"
                           z3="1.26553"
                           zFract="0.15294289"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.29126"
                           xFract="0.37234677"
                           y3="8.81152"
                           yFract="0.99686472"
                           z3="2.87433"
                           zFract="0.34737093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.67617"
                           xFract="0.52902438"
                           y3="1.4053"
                           yFract="0.15898437"
                           z3="4.20254"
                           zFract="0.50788887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.04454"
                           xFract="0.34443484"
                           y3="8.75405"
                           yFract="0.99036302"
                           z3="5.27714"
                           zFract="0.63775732"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.46288"
                           xFract="0.50489446"
                           y3="1.37311"
                           yFract="0.15534265"
                           z3="6.83783"
                           zFract="0.82637113"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.13191"
                           xFract="0.35431918"
                           y3="2.96235"
                           yFract="0.33513653"
                           z3="8.0734"
                           zFract="0.97569327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32354"
                           xFract="0.48913065"
                           y3="4.4057"
                           yFract="0.49842557"
                           z3="1.5378"
                           zFract="0.18584749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99678"
                           xFract="0.33903166"
                           y3="2.98232"
                           yFract="0.33739577"
                           z3="2.95566"
                           zFract="0.35719989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20342"
                           xFract="0.47554123"
                           y3="4.74552"
                           yFract="0.53687008"
                           z3="4.04038"
                           zFract="0.48829137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18523"
                           xFract="0.36035138"
                           y3="2.83041"
                           yFract="0.32020989"
                           z3="5.56103"
                           zFract="0.67206624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16216"
                           xFract="0.47087341"
                           y3="4.52521"
                           yFract="0.51194597"
                           z3="7.00724"
                           zFract="0.84684481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.74659"
                           xFract="0.31072717"
                           y3="5.99203"
                           yFract="0.67789023"
                           z3="8.07016"
                           zFract="0.97530171"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39172"
                           xFract="0.49684399"
                           y3="7.10298"
                           yFract="0.8035742"
                           z3="1.54899"
                           zFract="0.18719983"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.67734"
                           xFract="0.30289278"
                           y3="6.02297"
                           yFract="0.68139053"
                           z3="2.67068"
                           zFract="0.32275925"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57395"
                           xFract="0.51746003"
                           y3="7.26037"
                           yFract="0.82138004"
                           z3="4.2435"
                           zFract="0.512839"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.62057"
                           xFract="0.29647028"
                           y3="6.25945"
                           yFract="0.70814398"
                           z3="5.49305"
                           zFract="0.66385066"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.65539"
                           xFract="0.52667349"
                           y3="7.37734"
                           yFract="0.83461309"
                           z3="6.85703"
                           zFract="0.82869151"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84998"
                           xFract="0.66181983"
                           y3="8.71836"
                           yFract="0.98632534"
                           z3="8.25724"
                           zFract="0.99791086"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10059"
                           xFract="0.80330382"
                           y3="1.64311"
                           yFract="0.18588829"
                           z3="1.44568"
                           zFract="0.17471453"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8660"
                           xFract="0.6636322"
                           y3="0.00954"
                           yFract="0.00107928"
                           z3="2.70674"
                           zFract="0.3271172"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.49031"
                           xFract="0.84739361"
                           y3="1.64552"
                           yFract="0.18616094"
                           z3="4.00409"
                           zFract="0.48390562"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93272"
                           xFract="0.67118037"
                           y3="8.79868"
                           yFract="0.9954121"
                           z3="5.53173"
                           zFract="0.66852525"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.90332"
                           xFract="0.78098627"
                           y3="1.73479"
                           yFract="0.19626023"
                           z3="6.88978"
                           zFract="0.83264944"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.60978"
                           xFract="0.63464553"
                           y3="3.06998"
                           yFract="0.34731292"
                           z3="0.03414"
                           zFract="0.00412592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.39709"
                           xFract="0.83684745"
                           y3="4.40597"
                           yFract="0.49845612"
                           z3="1.34095"
                           zFract="0.16205761"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83245"
                           xFract="0.65983662"
                           y3="3.11204"
                           yFract="0.35207125"
                           z3="2.96877"
                           zFract="0.35878427"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.63645"
                           xFract="0.86392672"
                           y3="4.45165"
                           yFract="0.50362398"
                           z3="4.35767"
                           zFract="0.52663677"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.78038"
                           xFract="0.65394584"
                           y3="3.14862"
                           yFract="0.35620962"
                           z3="5.55668"
                           zFract="0.67154053"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58957"
                           xFract="0.85862309"
                           y3="4.31248"
                           yFract="0.48787941"
                           z3="7.18627"
                           zFract="0.8684811"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78793"
                           xFract="0.65479999"
                           y3="5.66977"
                           yFract="0.64143231"
                           z3="0.04817"
                           zFract="0.00582148"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.19822"
                           xFract="0.81434889"
                           y3="7.20766"
                           yFract="0.81541686"
                           z3="1.26638"
                           zFract="0.15304561"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.91177"
                           xFract="0.66881025"
                           y3="5.82347"
                           yFract="0.6588207"
                           z3="2.62175"
                           zFract="0.31684592"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.3494"
                           xFract="0.83145218"
                           y3="7.05925"
                           yFract="0.79862694"
                           z3="3.99601"
                           zFract="0.48292913"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0259"
                           xFract="0.68172201"
                           y3="5.37517"
                           yFract="0.60810363"
                           z3="5.73461"
                           zFract="0.69304387"/>
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                           id="a54"
                           x3="7.45326"
                           xFract="0.84320207"
                           y3="7.26399"
                           yFract="0.82178958"
                           z3="6.77133"
                           zFract="0.81833442"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a23 a36" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2;s2s4s8;s4s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s10s16s17s18s23s28s31s34;s23s31s34;s36;s7;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s42s45s46;s11s42;s26s32s43s44;s49;s26s28s32s34s44s49s50;s46s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.965">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47388"
                           xFract="0.95866683"
                           y3="0.25779"
                           yFract="0.02916429"
                           z3="8.27448"
                           zFract="0.99999436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.71108"
                           xFract="0.19357787"
                           y3="1.59785"
                           yFract="0.18076794"
                           z3="1.41088"
                           zFract="0.17050885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02967"
                           xFract="0.00335663"
                           y3="0.39035"
                           yFract="0.04416107"
                           z3="2.41934"
                           zFract="0.2923841"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.52752"
                           xFract="0.17281136"
                           y3="1.48474"
                           yFract="0.16797158"
                           z3="4.2613"
                           zFract="0.51499018"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72942"
                           xFract="0.98757658"
                           y3="0.03059"
                           yFract="0.00346071"
                           z3="5.51815"
                           zFract="0.66688407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.60626"
                           xFract="0.18171938"
                           y3="1.4920"
                           yFract="0.16879292"
                           z3="6.94986"
                           zFract="0.83991028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7628"
                           xFract="0.99135293"
                           y3="2.75689"
                           yFract="0.31189243"
                           z3="0.3219"
                           zFract="0.03890253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75725"
                           xFract="0.19880117"
                           y3="4.25874"
                           yFract="0.48179969"
                           z3="1.2282"
                           zFract="0.14843145"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27833"
                           xFract="0.03148802"
                           y3="3.07422"
                           yFract="0.3477926"
                           z3="2.74658"
                           zFract="0.33193198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.43185"
                           xFract="0.16198803"
                           y3="4.16307"
                           yFract="0.47097636"
                           z3="4.37616"
                           zFract="0.52887134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61037"
                           xFract="0.97410822"
                           y3="2.59432"
                           yFract="0.29350056"
                           z3="5.80086"
                           zFract="0.70105037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.39096"
                           xFract="0.15736206"
                           y3="4.15063"
                           yFract="0.469569"
                           z3="7.07176"
                           zFract="0.85464224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11267"
                           xFract="0.01274658"
                           y3="5.85732"
                           yFract="0.66265022"
                           z3="8.11667"
                           zFract="0.98092257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29414"
                           xFract="0.14640862"
                           y3="7.40466"
                           yFract="0.83770386"
                           z3="1.22536"
                           zFract="0.14808823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15411"
                           xFract="0.01743477"
                           y3="5.69952"
                           yFract="0.64479799"
                           z3="2.58133"
                           zFract="0.31196105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30257"
                           xFract="0.14736233"
                           y3="7.78833"
                           yFract="0.8811092"
                           z3="3.71448"
                           zFract="0.44890544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30117"
                           xFract="0.03407196"
                           y3="5.84916"
                           yFract="0.66172706"
                           z3="5.40733"
                           zFract="0.65349116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.36583"
                           xFract="0.15451905"
                           y3="7.75737"
                           yFract="0.87760664"
                           z3="6.82197"
                           zFract="0.82445441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.19669"
                           xFract="0.36164787"
                           y3="8.72316"
                           yFract="0.98686837"
                           z3="0.07279"
                           zFract="0.00879688"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.38152"
                           xFract="0.49569004"
                           y3="1.48715"
                           yFract="0.16824423"
                           z3="1.25275"
                           zFract="0.15139839"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.28439"
                           xFract="0.37156955"
                           y3="8.8161"
                           yFract="0.99738286"
                           z3="2.87114"
                           zFract="0.34698541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.69101"
                           xFract="0.53070326"
                           y3="1.4064"
                           yFract="0.15910882"
                           z3="4.20927"
                           zFract="0.50870221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.0316"
                           xFract="0.34297091"
                           y3="8.74967"
                           yFract="0.9898675"
                           z3="5.27257"
                           zFract="0.63720503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.47217"
                           xFract="0.50594545"
                           y3="1.39019"
                           yFract="0.15727495"
                           z3="6.8372"
                           zFract="0.826295"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.12717"
                           xFract="0.35378294"
                           y3="2.96694"
                           yFract="0.3356558"
                           z3="8.09191"
                           zFract="0.97793026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31554"
                           xFract="0.48822559"
                           y3="4.42463"
                           yFract="0.50056716"
                           z3="1.53283"
                           zFract="0.18524685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99718"
                           xFract="0.33907691"
                           y3="2.98525"
                           yFract="0.33772725"
                           z3="2.9503"
                           zFract="0.35655212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19156"
                           xFract="0.47419949"
                           y3="4.74681"
                           yFract="0.53701602"
                           z3="4.0339"
                           zFract="0.48750825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18669"
                           xFract="0.36051655"
                           y3="2.82803"
                           yFract="0.31994064"
                           z3="5.57675"
                           zFract="0.67396604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15257"
                           xFract="0.46978847"
                           y3="4.51558"
                           yFract="0.51085651"
                           z3="6.99805"
                           zFract="0.84573418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.73814"
                           xFract="0.3097712"
                           y3="5.98792"
                           yFract="0.67742525"
                           z3="8.06852"
                           zFract="0.97510351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39132"
                           xFract="0.49679873"
                           y3="7.11646"
                           yFract="0.80509922"
                           z3="1.5543"
                           zFract="0.18784156"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6720"
                           xFract="0.30228865"
                           y3="6.0215"
                           yFract="0.68122423"
                           z3="2.65743"
                           zFract="0.32115795"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.57628"
                           xFract="0.51772362"
                           y3="7.25982"
                           yFract="0.82131782"
                           z3="4.24276"
                           zFract="0.51274957"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.60863"
                           xFract="0.29511948"
                           y3="6.26192"
                           yFract="0.70842342"
                           z3="5.49118"
                           zFract="0.66362467"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64877"
                           xFract="0.52592456"
                           y3="7.3723"
                           yFract="0.83404291"
                           z3="6.86215"
                           zFract="0.82931028"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85222"
                           xFract="0.66207324"
                           y3="8.71854"
                           yFract="0.98634571"
                           z3="8.25492"
                           zFract="0.99763048"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12238"
                           xFract="0.80576896"
                           y3="1.61513"
                           yFract="0.18272286"
                           z3="1.45817"
                           zFract="0.17622398"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8564"
                           xFract="0.66254614"
                           y3="0.00478"
                           yFract="0.00054077"
                           z3="2.69941"
                           zFract="0.32623135"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4808"
                           xFract="0.84631773"
                           y3="1.64379"
                           yFract="0.18596522"
                           z3="4.00126"
                           zFract="0.48356361"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93331"
                           xFract="0.67124712"
                           y3="8.81471"
                           yFract="0.99722561"
                           z3="5.54401"
                           zFract="0.67000932"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.91133"
                           xFract="0.78189246"
                           y3="1.72994"
                           yFract="0.19571154"
                           z3="6.87838"
                           zFract="0.83127172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.62193"
                           xFract="0.63602008"
                           y3="3.06491"
                           yFract="0.34673934"
                           z3="0.04848"
                           zFract="0.00585895"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4012"
                           xFract="0.83731242"
                           y3="4.41035"
                           yFract="0.49895163"
                           z3="1.33788"
                           zFract="0.16168659"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8350"
                           xFract="0.66012511"
                           y3="3.11851"
                           yFract="0.35280322"
                           z3="2.97491"
                           zFract="0.3595263"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6318"
                           xFract="0.86340066"
                           y3="4.43522"
                           yFract="0.50176523"
                           z3="4.34662"
                           zFract="0.52530135"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.79146"
                           xFract="0.65519934"
                           y3="3.13826"
                           yFract="0.35503757"
                           z3="5.53543"
                           zFract="0.6689724"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58841"
                           xFract="0.85849186"
                           y3="4.31075"
                           yFract="0.48768369"
                           z3="7.19245"
                           zFract="0.86922797"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78588"
                           xFract="0.65456807"
                           y3="5.66599"
                           yFract="0.64100468"
                           z3="0.05111"
                           zFract="0.00617679"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.20399"
                           xFract="0.81500166"
                           y3="7.20631"
                           yFract="0.81526413"
                           z3="1.25134"
                           zFract="0.15122799"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.91493"
                           xFract="0.66916775"
                           y3="5.81862"
                           yFract="0.65827201"
                           z3="2.62825"
                           zFract="0.31763146"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34906"
                           xFract="0.83141372"
                           y3="7.07037"
                           yFract="0.79988497"
                           z3="4.0117"
                           zFract="0.48482531"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02682"
                           xFract="0.68182609"
                           y3="5.37345"
                           yFract="0.60790905"
                           z3="5.74329"
                           zFract="0.69409287"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.42965"
                           xFract="0.84053103"
                           y3="7.2719"
                           yFract="0.82268446"
                           z3="6.76947"
                           zFract="0.81810963"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;;s2;s2s4s8;s4s9;s5;s6;s12;;s8s9s10s14;s14s15;s10s12;s13s17;s14;s2;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s12s22s24s25s27s28;s25s29;s12s13s18s30;s19s21;s8s14s15s16s26s28s32;s21s23s28;s10s16s17s18s23s28s31s34;s23s31s34;s36;s7;s20s22s38;s5s11s38s39;s34s36;s1s11s24;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s42s45s46;s11s42;s26s32s43s44;s49;s26s28s32s34s44s49s50;s46s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.966">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.4740"
                           xFract="0.95868041"
                           y3="0.28187"
                           yFract="0.03188851"
                           z3="0.00612"
                           zFract="0.00073962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.72033"
                           xFract="0.19462434"
                           y3="1.58908"
                           yFract="0.17977577"
                           z3="1.41373"
                           zFract="0.17085328"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0298"
                           xFract="0.00337133"
                           y3="0.38792"
                           yFract="0.04388616"
                           z3="2.41645"
                           zFract="0.29203483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.51698"
                           xFract="0.17161895"
                           y3="1.48486"
                           yFract="0.16798515"
                           z3="4.26818"
                           zFract="0.51582165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73309"
                           xFract="0.98799178"
                           y3="0.03241"
                           yFract="0.00366661"
                           z3="5.52676"
                           zFract="0.66792461"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61213"
                           xFract="0.18238346"
                           y3="1.49551"
                           yFract="0.16919001"
                           z3="6.95299"
                           zFract="0.84028855"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.7830"
                           xFract="0.99363819"
                           y3="2.75273"
                           yFract="0.3114218"
                           z3="0.30966"
                           zFract="0.03742329"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76172"
                           xFract="0.19930687"
                           y3="4.26364"
                           yFract="0.48235404"
                           z3="1.23268"
                           zFract="0.14897287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26684"
                           xFract="0.03018814"
                           y3="3.06314"
                           yFract="0.3465391"
                           z3="2.74254"
                           zFract="0.33144373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.45872"
                           xFract="0.16502788"
                           y3="4.15966"
                           yFract="0.47059058"
                           z3="4.38069"
                           zFract="0.5294188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.60507"
                           xFract="0.97350862"
                           y3="2.59117"
                           yFract="0.2931442"
                           z3="5.8100"
                           zFract="0.70215497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.40089"
                           xFract="0.15848546"
                           y3="4.15501"
                           yFract="0.47006451"
                           z3="7.06946"
                           zFract="0.85436428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1102"
                           xFract="0.01246714"
                           y3="5.85752"
                           yFract="0.66267284"
                           z3="8.11143"
                           zFract="0.9802893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29364"
                           xFract="0.14635206"
                           y3="7.40691"
                           yFract="0.8379584"
                           z3="1.22168"
                           zFract="0.14764349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15238"
                           xFract="0.01723905"
                           y3="5.70685"
                           yFract="0.64562725"
                           z3="2.57796"
                           zFract="0.31155377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.30107"
                           xFract="0.14719263"
                           y3="7.78677"
                           yFract="0.88093272"
                           z3="3.71068"
                           zFract="0.44844619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31198"
                           xFract="0.03529492"
                           y3="5.83812"
                           yFract="0.66047808"
                           z3="5.40477"
                           zFract="0.65318177"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.35464"
                           xFract="0.15325311"
                           y3="7.75295"
                           yFract="0.8771066"
                           z3="6.82769"
                           zFract="0.82514569"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20727"
                           xFract="0.36284481"
                           y3="8.71713"
                           yFract="0.98618619"
                           z3="0.06512"
                           zFract="0.00786994"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.36119"
                           xFract="0.49339007"
                           y3="1.4959"
                           yFract="0.16923413"
                           z3="1.24157"
                           zFract="0.15004725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.2766"
                           xFract="0.37068825"
                           y3="8.82113"
                           yFract="0.99795192"
                           z3="2.86671"
                           zFract="0.34645003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70499"
                           xFract="0.53228484"
                           y3="1.40836"
                           yFract="0.15933056"
                           z3="4.21573"
                           zFract="0.50948292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.01863"
                           xFract="0.34150359"
                           y3="8.74564"
                           yFract="0.98941158"
                           z3="5.26967"
                           zFract="0.63685455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.48136"
                           xFract="0.50698514"
                           y3="1.40641"
                           yFract="0.15910995"
                           z3="6.8370"
                           zFract="0.82627083"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.1217"
                           xFract="0.35316411"
                           y3="2.96927"
                           yFract="0.3359194"
                           z3="8.11227"
                           zFract="0.98039082"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30664"
                           xFract="0.48721872"
                           y3="4.44383"
                           yFract="0.50273929"
                           z3="1.52733"
                           zFract="0.18458216"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.99805"
                           xFract="0.33917534"
                           y3="2.98718"
                           yFract="0.33794559"
                           z3="2.94489"
                           zFract="0.3558983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17999"
                           xFract="0.47289055"
                           y3="4.74793"
                           yFract="0.53714273"
                           z3="4.02891"
                           zFract="0.48690519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18723"
                           xFract="0.36057765"
                           y3="2.82645"
                           yFract="0.31976189"
                           z3="5.59127"
                           zFract="0.67572083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14416"
                           xFract="0.46883703"
                           y3="4.5078"
                           yFract="0.50997635"
                           z3="6.98649"
                           zFract="0.84433712"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72982"
                           xFract="0.30882995"
                           y3="5.98503"
                           yFract="0.6770983"
                           z3="8.06753"
                           zFract="0.97498386"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39096"
                           xFract="0.49675801"
                           y3="7.13097"
                           yFract="0.80674077"
                           z3="1.55798"
                           zFract="0.1882863"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66627"
                           xFract="0.30164041"
                           y3="6.01967"
                           yFract="0.68101719"
                           z3="2.64525"
                           zFract="0.31968596"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.5792"
                           xFract="0.51805397"
                           y3="7.25823"
                           yFract="0.82113794"
                           z3="4.24171"
                           zFract="0.51262267"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.59817"
                           xFract="0.29393612"
                           y3="6.26344"
                           yFract="0.70859538"
                           z3="5.4889"
                           zFract="0.66334912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.64073"
                           xFract="0.52501498"
                           y3="7.36544"
                           yFract="0.83326682"
                           z3="6.86663"
                           zFract="0.8298517"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85504"
                           xFract="0.66239228"
                           y3="8.71953"
                           yFract="0.98645771"
                           z3="8.25342"
                           zFract="0.9974492"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14271"
                           xFract="0.80806893"
                           y3="1.58771"
                           yFract="0.17962078"
                           z3="1.47073"
                           zFract="0.17774189"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84744"
                           xFract="0.66153247"
                           y3="8.83837"
                           yFract="0.99990231"
                           z3="2.69215"
                           zFract="0.32535396"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.47035"
                           xFract="0.8451355"
                           y3="1.64142"
                           yFract="0.1856971"
                           z3="3.99844"
                           zFract="0.48322281"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.93562"
                           xFract="0.67150845"
                           y3="8.83029"
                           yFract="0.9989882"
                           z3="5.55551"
                           zFract="0.67139913"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.91993"
                           xFract="0.78286539"
                           y3="1.72282"
                           yFract="0.19490604"
                           z3="6.8690"
                           zFract="0.83013812"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.63504"
                           xFract="0.63750324"
                           y3="3.06057"
                           yFract="0.34624835"
                           z3="0.06272"
                           zFract="0.00757989"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4051"
                           xFract="0.83775364"
                           y3="4.41437"
                           yFract="0.49940642"
                           z3="1.3356"
                           zFract="0.16141105"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.83757"
                           xFract="0.66041586"
                           y3="3.12552"
                           yFract="0.35359627"
                           z3="2.98043"
                           zFract="0.36019341"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62697"
                           xFract="0.86285423"
                           y3="4.41782"
                           yFract="0.49979673"
                           z3="4.33417"
                           zFract="0.52379673"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.80182"
                           xFract="0.65637139"
                           y3="3.12771"
                           yFract="0.35384403"
                           z3="5.51318"
                           zFract="0.66628343"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58636"
                           xFract="0.85825994"
                           y3="4.30833"
                           yFract="0.48740991"
                           z3="7.19722"
                           zFract="0.86980443"/>
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                           id="a49"
                           x3="5.78409"
                           xFract="0.65436556"
                           y3="5.66295"
                           yFract="0.64066075"
                           z3="0.05332"
                           zFract="0.00644387"/>
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                           id="a50"
                           x3="7.21149"
                           xFract="0.81585015"
                           y3="7.20555"
                           yFract="0.81517815"
                           z3="1.23653"
                           zFract="0.14943815"/>
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                           id="a51"
                           x3="5.9187"
                           xFract="0.66959426"
                           y3="5.81252"
                           yFract="0.6575819"
                           z3="2.63639"
                           zFract="0.3186152"/>
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                           id="a52"
                           x3="7.34926"
                           xFract="0.83143635"
                           y3="7.08242"
                           yFract="0.80124821"
                           z3="4.02806"
                           zFract="0.48680247"/>
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                           id="a53"
                           x3="6.02707"
                           xFract="0.68185437"
                           y3="5.37506"
                           yFract="0.60809119"
                           z3="5.75166"
                           zFract="0.69510441"/>
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                           id="a54"
                           x3="7.40567"
                           xFract="0.83781812"
                           y3="7.27926"
                           yFract="0.82351711"
                           z3="6.76804"
                           zFract="0.81793682"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s1;s2;s2s4s8;s4s9;s5;s6s10;s12;;s8s9s14;s14s15;s10s12;s13s17;s14;s2;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s12s22s24s25s27s28;s25s29;s12s13s18s30;s19s21s26;s8s14s15s16s26s28s32;s21s23s28;s10s16s17s18s23s28s31s34;s23s31s34;s36;s1s7;s21s32s34;s5s11s38;s34s36;s11s24;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s49s50;s39s51;s28s30s36s46s47s48;s37s41s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.967">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47493"
                           xFract="0.95878562"
                           y3="0.3050"
                           yFract="0.03450525"
                           z3="0.0112"
                           zFract="0.00135355"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73082"
                           xFract="0.1958111"
                           y3="1.57956"
                           yFract="0.17869875"
                           z3="1.4159"
                           zFract="0.17111553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0292"
                           xFract="0.00330345"
                           y3="0.38449"
                           yFract="0.04349812"
                           z3="2.41448"
                           zFract="0.29179675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.50597"
                           xFract="0.17037337"
                           y3="1.48509"
                           yFract="0.16801117"
                           z3="4.27467"
                           zFract="0.51660598"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7356"
                           xFract="0.98827574"
                           y3="0.03521"
                           yFract="0.00398338"
                           z3="5.53435"
                           zFract="0.66884188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61775"
                           xFract="0.18301926"
                           y3="1.4980"
                           yFract="0.16947171"
                           z3="6.95629"
                           zFract="0.84068736"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.80395"
                           xFract="0.99600831"
                           y3="2.74853"
                           yFract="0.31094664"
                           z3="0.29596"
                           zFract="0.0357676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76519"
                           xFract="0.19969944"
                           y3="4.26902"
                           yFract="0.48296269"
                           z3="1.23762"
                           zFract="0.14956988"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.25418"
                           xFract="0.02875589"
                           y3="3.0515"
                           yFract="0.34522224"
                           z3="2.73826"
                           zFract="0.33092648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.48651"
                           xFract="0.16817182"
                           y3="4.15642"
                           yFract="0.47022403"
                           z3="4.38556"
                           zFract="0.53000736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.60238"
                           xFract="0.97320429"
                           y3="2.58962"
                           yFract="0.29296884"
                           z3="5.81809"
                           zFract="0.70313267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.41057"
                           xFract="0.15958058"
                           y3="4.15935"
                           yFract="0.47055551"
                           z3="7.06529"
                           zFract="0.85386032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10817"
                           xFract="0.01223749"
                           y3="5.8589"
                           yFract="0.66282897"
                           z3="8.1071"
                           zFract="0.97976601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29324"
                           xFract="0.1463068"
                           y3="7.4106"
                           yFract="0.83837586"
                           z3="1.21776"
                           zFract="0.14716975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15057"
                           xFract="0.01703428"
                           y3="5.71447"
                           yFract="0.64648931"
                           z3="2.57533"
                           zFract="0.31123593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29913"
                           xFract="0.14697315"
                           y3="7.78392"
                           yFract="0.88061029"
                           z3="3.70822"
                           zFract="0.4481489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32126"
                           xFract="0.03634478"
                           y3="5.82877"
                           yFract="0.6594203"
                           z3="5.40336"
                           zFract="0.65301137"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.34371"
                           xFract="0.15201657"
                           y3="7.7480"
                           yFract="0.87654659"
                           z3="6.83506"
                           zFract="0.82603637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21651"
                           xFract="0.36389015"
                           y3="8.71054"
                           yFract="0.98544065"
                           z3="0.05703"
                           zFract="0.00689224"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.3416"
                           xFract="0.49117381"
                           y3="1.50485"
                           yFract="0.17024666"
                           z3="1.23214"
                           zFract="0.14890761"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.26798"
                           xFract="0.36971305"
                           y3="8.82665"
                           yFract="0.9985764"
                           z3="2.86117"
                           zFract="0.3457805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71791"
                           xFract="0.53374651"
                           y3="1.41107"
                           yFract="0.15963714"
                           z3="4.22176"
                           zFract="0.51021166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.00573"
                           xFract="0.34004419"
                           y3="8.74197"
                           yFract="0.98899639"
                           z3="5.26843"
                           zFract="0.6367047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.49041"
                           xFract="0.50800898"
                           y3="1.4217"
                           yFract="0.16083974"
                           z3="6.83735"
                           zFract="0.82631313"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.11561"
                           xFract="0.35247513"
                           y3="2.96948"
                           yFract="0.33594316"
                           z3="8.13428"
                           zFract="0.98305079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29696"
                           xFract="0.4861236"
                           y3="4.46319"
                           yFract="0.50492953"
                           z3="1.5213"
                           zFract="0.18385342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.9994"
                           xFract="0.33932807"
                           y3="2.98799"
                           yFract="0.33803723"
                           z3="2.93945"
                           zFract="0.35524086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16873"
                           xFract="0.47161668"
                           y3="4.74892"
                           yFract="0.53725473"
                           z3="4.02546"
                           zFract="0.48648825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1868"
                           xFract="0.360529"
                           y3="2.82563"
                           yFract="0.31966912"
                           z3="5.60441"
                           zFract="0.67730883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13701"
                           xFract="0.46802814"
                           y3="4.50184"
                           yFract="0.50930208"
                           z3="6.97274"
                           zFract="0.84267539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.72175"
                           xFract="0.30791697"
                           y3="5.9834"
                           yFract="0.6769139"
                           z3="8.06715"
                           zFract="0.97493794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39075"
                           xFract="0.49673425"
                           y3="7.1463"
                           yFract="0.80847508"
                           z3="1.56007"
                           zFract="0.18853888"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66019"
                           xFract="0.30095257"
                           y3="6.01755"
                           yFract="0.68077735"
                           z3="2.63419"
                           zFract="0.31834933"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.58269"
                           xFract="0.5184488"
                           y3="7.25569"
                           yFract="0.82085059"
                           z3="4.24041"
                           zFract="0.51246557"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58936"
                           xFract="0.29293943"
                           y3="6.26404"
                           yFract="0.70866326"
                           z3="5.48623"
                           zFract="0.66302644"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6314"
                           xFract="0.52395946"
                           y3="7.35682"
                           yFract="0.83229162"
                           z3="6.87037"
                           zFract="0.83030369"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85837"
                           xFract="0.66276901"
                           y3="8.72135"
                           yFract="0.98666361"
                           z3="8.25274"
                           zFract="0.99736702"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16134"
                           xFract="0.81017658"
                           y3="1.56131"
                           yFract="0.17663409"
                           z3="1.48325"
                           zFract="0.17925497"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.8391"
                           xFract="0.66058895"
                           y3="8.83188"
                           yFract="0.99916808"
                           z3="2.68499"
                           zFract="0.32448865"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.45908"
                           xFract="0.8438605"
                           y3="1.63837"
                           yFract="0.18535204"
                           z3="3.99572"
                           zFract="0.48289409"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9395"
                           xFract="0.6719474"
                           y3="0.00592"
                           yFract="0.00066974"
                           z3="5.56617"
                           zFract="0.67268742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.92889"
                           xFract="0.78387905"
                           y3="1.71353"
                           yFract="0.19385504"
                           z3="6.86184"
                           zFract="0.82927281"/>
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                           id="a43"
                           x3="5.64908"
                           xFract="0.63909161"
                           y3="3.05698"
                           yFract="0.3458422"
                           z3="0.07683"
                           zFract="0.00928512"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.40886"
                           xFract="0.83817901"
                           y3="4.41795"
                           yFract="0.49981144"
                           z3="1.33413"
                           zFract="0.16123339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8401"
                           xFract="0.66070208"
                           y3="3.13305"
                           yFract="0.35444815"
                           z3="2.98511"
                           zFract="0.360759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62206"
                           xFract="0.86229875"
                           y3="4.39968"
                           yFract="0.49774452"
                           z3="4.32045"
                           zFract="0.52213863"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.81149"
                           xFract="0.65746538"
                           y3="3.11718"
                           yFract="0.35265275"
                           z3="5.49014"
                           zFract="0.66349898"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.58343"
                           xFract="0.85792846"
                           y3="4.30519"
                           yFract="0.48705467"
                           z3="7.20056"
                           zFract="0.87020808"/>
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                           id="a49"
                           x3="5.78253"
                           xFract="0.65418908"
                           y3="5.66064"
                           yFract="0.64039942"
                           z3="0.05478"
                           zFract="0.00662032"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.22062"
                           xFract="0.81688305"
                           y3="7.20533"
                           yFract="0.81515326"
                           z3="1.22207"
                           zFract="0.14769062"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.92311"
                           xFract="0.67009317"
                           y3="5.80537"
                           yFract="0.65677301"
                           z3="2.64603"
                           zFract="0.31978022"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.34996"
                           xFract="0.83151554"
                           y3="7.09532"
                           yFract="0.80270761"
                           z3="4.04501"
                           zFract="0.48885092"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0267"
                           xFract="0.68181251"
                           y3="5.3798"
                           yFract="0.60862743"
                           z3="5.7596"
                           zFract="0.69606398"/>
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                           id="a54"
                           x3="7.38153"
                           xFract="0.83508711"
                           y3="7.2860"
                           yFract="0.82427962"
                           z3="6.76706"
                           zFract="0.81781838"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
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                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.968">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.47679"
                           xFract="0.95899605"
                           y3="0.32693"
                           yFract="0.03698624"
                           z3="0.01504"
                           zFract="0.00181763"/>
                     <atom elementType="Cu"
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                           xFract="0.19712456"
                           y3="1.56929"
                           yFract="0.17753689"
                           z3="1.41744"
                           zFract="0.17130164"/>
                     <atom elementType="Cu"
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                           xFract="0.00317788"
                           y3="0.37993"
                           yFract="0.04298223"
                           z3="2.41359"
                           zFract="0.29168919"/>
                     <atom elementType="Cu"
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                           x3="1.49456"
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                           y3="1.48547"
                           yFract="0.16805416"
                           z3="4.28072"
                           zFract="0.51733714"/>
                     <atom elementType="Cu"
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                           x3="8.73692"
                           xFract="0.98842507"
                           y3="0.03896"
                           yFract="0.00440762"
                           z3="5.54091"
                           zFract="0.66963468"/>
                     <atom elementType="Cu"
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                           x3="1.62314"
                           xFract="0.18362904"
                           y3="1.4994"
                           yFract="0.16963009"
                           z3="6.95974"
                           zFract="0.8411043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="8.82544"
                           xFract="0.99843951"
                           y3="2.7444"
                           yFract="0.31047941"
                           z3="0.28101"
                           zFract="0.03396085"/>
                     <atom elementType="Cu"
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                           x3="1.76746"
                           xFract="0.19995625"
                           y3="4.27482"
                           yFract="0.48361886"
                           z3="1.24305"
                           zFract="0.15022612"/>
                     <atom elementType="Cu"
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                           x3="0.24055"
                           xFract="0.0272139"
                           y3="3.03944"
                           yFract="0.34385787"
                           z3="2.73383"
                           zFract="0.3303911"/>
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                           id="a10"
                           x3="1.51492"
                           xFract="0.1713859"
                           y3="4.15331"
                           yFract="0.46987219"
                           z3="4.3906"
                           zFract="0.53061645"/>
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                           x3="8.60246"
                           xFract="0.97321334"
                           y3="2.58978"
                           yFract="0.29298694"
                           z3="5.82496"
                           zFract="0.70396292"/>
                     <atom elementType="Cu"
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                           xFract="0.16064402"
                           y3="4.16364"
                           yFract="0.47104084"
                           z3="7.05928"
                           zFract="0.85313399"/>
                     <atom elementType="Cu"
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                           y3="5.86142"
                           yFract="0.66311406"
                           z3="8.10366"
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                           xFract="0.14627286"
                           y3="7.41575"
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                           z3="1.21358"
                           zFract="0.14666458"/>
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                           xFract="0.01681707"
                           y3="5.72234"
                           yFract="0.64737966"
                           z3="2.5735"
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                           z3="3.70714"
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                           y3="5.82103"
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                           zFract="0.65297028"/>
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                           y3="7.74253"
                           yFract="0.87592776"
                           z3="6.84407"
                           zFract="0.82712526"/>
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                           xFract="0.36477484"
                           y3="8.70343"
                           yFract="0.98463628"
                           z3="0.04851"
                           zFract="0.00586257"/>
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                           xFract="0.48906616"
                           y3="1.51386"
                           yFract="0.17126598"
                           z3="1.22456"
                           zFract="0.14799155"/>
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                           xFract="0.36864961"
                           y3="8.83269"
                           yFract="0.99925972"
                           z3="2.85467"
                           zFract="0.34499496"/>
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                           xFract="0.5350611"
                           y3="1.41438"
                           yFract="0.16001161"
                           z3="4.22724"
                           zFract="0.51087393"/>
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                           id="a23"
                           x3="2.99304"
                           xFract="0.33860855"
                           y3="8.7387"
                           yFract="0.98862645"
                           z3="5.26883"
                           zFract="0.63675304"/>
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                           xFract="0.50901472"
                           y3="1.4360"
                           yFract="0.16245753"
                           z3="6.83836"
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                           y3="2.9678"
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                           z3="8.1576"
                           zFract="0.98586908"/>
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                           xFract="0.48495268"
                           y3="4.48259"
                           yFract="0.50712429"
                           z3="1.51481"
                           zFract="0.18306908"/>
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                           xFract="0.33953962"
                           y3="2.98761"
                           yFract="0.33799424"
                           z3="2.93401"
                           zFract="0.35458342"/>
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                           xFract="0.47038694"
                           y3="4.7498"
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                           z3="4.02358"
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                           z3="5.6160"
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                           xFract="0.46736518"
                           y3="4.49762"
                           yFract="0.50882466"
                           z3="6.95706"
                           zFract="0.84078042"/>
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                           xFract="0.30704359"
                           y3="5.98301"
                           yFract="0.67686978"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s1;;s2s3s4s8;s4s9;s5;s6s10;s12;;s8s9s14;s14s15;s10s12;s13s17;s14;s2;s16;;s16s18s21;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s12s22s24s25s28;s25s29;s12s13s18s30;s19s21s26;s8s14s15s16s26s28s32;s21s23s28s32;s10s16s17s18s23s28s31s34;s23s31s34;s36;s1s7;s21s32s34;s5s11s38;s22s24;s11s24s41;s20s26s38;s7s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s49s50;s39s51;s28s30s36s46s47s48;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.969">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.47969"
                           xFract="0.95932413"
                           y3="0.3474"
                           yFract="0.03930205"
                           z3="0.01746"
                           zFract="0.00211009"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.75495"
                           xFract="0.19854097"
                           y3="1.55827"
                           yFract="0.17629017"
                           z3="1.4184"
                           zFract="0.17141766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02671"
                           xFract="0.00302176"
                           y3="0.37412"
                           yFract="0.04232494"
                           z3="2.41392"
                           zFract="0.29172907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.48282"
                           xFract="0.16775436"
                           y3="1.48605"
                           yFract="0.16811978"
                           z3="4.28629"
                           zFract="0.51801029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73703"
                           xFract="0.98843752"
                           y3="0.04362"
                           yFract="0.00493482"
                           z3="5.54644"
                           zFract="0.67030299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62829"
                           xFract="0.18421167"
                           y3="1.49969"
                           yFract="0.1696629"
                           z3="6.96333"
                           zFract="0.84153817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00801"
                           xFract="0.00090619"
                           y3="2.74045"
                           yFract="0.31003254"
                           z3="0.26499"
                           zFract="0.03202479"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76835"
                           xFract="0.20005694"
                           y3="4.28099"
                           yFract="0.48431688"
                           z3="1.24896"
                           zFract="0.15094036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22618"
                           xFract="0.02558819"
                           y3="3.02709"
                           yFract="0.34246069"
                           z3="2.72931"
                           zFract="0.32984485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.54368"
                           xFract="0.17463958"
                           y3="4.15031"
                           yFract="0.46953279"
                           z3="4.39565"
                           zFract="0.53122676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.60536"
                           xFract="0.97354143"
                           y3="2.59169"
                           yFract="0.29320302"
                           z3="5.83049"
                           zFract="0.70463124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.42908"
                           xFract="0.16167465"
                           y3="4.16787"
                           yFract="0.47151939"
                           z3="7.0515"
                           zFract="0.85219376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10533"
                           xFract="0.01191619"
                           y3="5.86502"
                           yFract="0.66352133"
                           z3="8.10106"
                           zFract="0.97903606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2927"
                           xFract="0.14624571"
                           y3="7.42236"
                           yFract="0.83970629"
                           z3="1.20914"
                           zFract="0.146128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14661"
                           xFract="0.01658628"
                           y3="5.73042"
                           yFract="0.64829377"
                           z3="2.5725"
                           zFract="0.31089392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29386"
                           xFract="0.14637695"
                           y3="7.77439"
                           yFract="0.87953214"
                           z3="3.70743"
                           zFract="0.44805342"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33421"
                           xFract="0.03780984"
                           y3="5.81479"
                           yFract="0.65783871"
                           z3="5.40365"
                           zFract="0.65304642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.32288"
                           xFract="0.14966004"
                           y3="7.73657"
                           yFract="0.87525349"
                           z3="6.85467"
                           zFract="0.8284063"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2307"
                           xFract="0.36549549"
                           y3="8.69586"
                           yFract="0.98377987"
                           z3="0.03952"
                           zFract="0.0047761"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.30548"
                           xFract="0.48708748"
                           y3="1.52274"
                           yFract="0.17227059"
                           z3="1.21896"
                           zFract="0.14731477"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.24851"
                           xFract="0.36751037"
                           y3="0.00002"
                           yFract="0.00000226"
                           z3="2.84738"
                           zFract="0.34411394"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.73965"
                           xFract="0.536206"
                           y3="1.41814"
                           yFract="0.16043699"
                           z3="4.2320"
                           zFract="0.51144919"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98065"
                           xFract="0.33720684"
                           y3="8.73584"
                           yFract="0.98830289"
                           z3="5.2708"
                           zFract="0.63699112"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.50799"
                           xFract="0.50999784"
                           y3="1.44931"
                           yFract="0.16396331"
                           z3="6.84012"
                           zFract="0.82664789"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.10213"
                           xFract="0.35095011"
                           y3="2.96453"
                           yFract="0.33538315"
                           z3="8.18186"
                           zFract="0.98880097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27571"
                           xFract="0.48371954"
                           y3="4.50193"
                           yFract="0.50931226"
                           z3="1.50788"
                           zFract="0.18223157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00368"
                           xFract="0.33981227"
                           y3="2.98599"
                           yFract="0.33781097"
                           z3="2.92858"
                           zFract="0.35392719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1474"
                           xFract="0.46920358"
                           y3="4.75059"
                           yFract="0.53744366"
                           z3="4.02328"
                           zFract="0.48622479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18296"
                           xFract="0.36009457"
                           y3="2.82583"
                           yFract="0.31969175"
                           z3="5.62591"
                           zFract="0.67990717"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12657"
                           xFract="0.46684704"
                           y3="4.49504"
                           yFract="0.50853278"
                           z3="6.93974"
                           zFract="0.83868725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70676"
                           xFract="0.30622112"
                           y3="5.98385"
                           yFract="0.67696481"
                           z3="8.06815"
                           zFract="0.97505879"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39113"
                           xFract="0.49677724"
                           y3="7.17842"
                           yFract="0.81210888"
                           z3="1.55978"
                           zFract="0.18850383"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64728"
                           xFract="0.29949203"
                           y3="6.01294"
                           yFract="0.68025582"
                           z3="2.61569"
                           zFract="0.31611355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59114"
                           xFract="0.51940477"
                           y3="7.24826"
                           yFract="0.82001002"
                           z3="4.23734"
                           zFract="0.51209455"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57717"
                           xFract="0.29156035"
                           y3="6.26279"
                           yFract="0.70852184"
                           z3="5.47979"
                           zFract="0.66224815"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.6094"
                           xFract="0.52147056"
                           y3="7.33471"
                           yFract="0.82979028"
                           z3="6.87538"
                           zFract="0.83090916"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.86606"
                           xFract="0.66363899"
                           y3="8.72757"
                           yFract="0.98736729"
                           z3="8.25367"
                           zFract="0.99747941"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.19252"
                           xFract="0.81370404"
                           y3="1.5132"
                           yFract="0.17119131"
                           z3="1.50761"
                           zFract="0.18219894"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.82423"
                           xFract="0.65890668"
                           y3="8.81655"
                           yFract="0.99743377"
                           z3="2.67113"
                           zFract="0.32281363"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.4345"
                           xFract="0.84107972"
                           y3="1.63009"
                           yFract="0.18441531"
                           z3="3.99098"
                           zFract="0.48232124"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95131"
                           xFract="0.67328349"
                           y3="0.03254"
                           yFract="0.00368131"
                           z3="5.58472"
                           zFract="0.67492924"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.94711"
                           xFract="0.78594032"
                           y3="1.68914"
                           yFract="0.19109576"
                           z3="6.8548"
                           zFract="0.82842201"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.67964"
                           xFract="0.64254893"
                           y3="3.05204"
                           yFract="0.34528333"
                           z3="0.10456"
                           zFract="0.01263637"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41622"
                           xFract="0.83901166"
                           y3="4.42347"
                           yFract="0.50043593"
                           z3="1.3335"
                           zFract="0.16115725"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84475"
                           xFract="0.66122815"
                           y3="3.14961"
                           yFract="0.35632162"
                           z3="2.9911"
                           zFract="0.36148291"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61236"
                           xFract="0.86120137"
                           y3="4.36213"
                           yFract="0.49349641"
                           z3="4.28986"
                           zFract="0.51844174"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.82893"
                           xFract="0.6594384"
                           y3="3.09708"
                           yFract="0.3503788"
                           z3="5.44275"
                           zFract="0.65777176"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.5750"
                           xFract="0.85697476"
                           y3="4.29679"
                           yFract="0.48610437"
                           z3="7.2029"
                           zFract="0.87049088"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77995"
                           xFract="0.6538972"
                           y3="5.65824"
                           yFract="0.6401279"
                           z3="0.05538"
                           zFract="0.00669283"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.24338"
                           xFract="0.81945793"
                           y3="7.20626"
                           yFract="0.81525847"
                           z3="1.19466"
                           zFract="0.14437805"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.93388"
                           xFract="0.6713116"
                           y3="5.7887"
                           yFract="0.6548871"
                           z3="2.6693"
                           zFract="0.32259247"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35273"
                           xFract="0.83182891"
                           y3="7.1233"
                           yFract="0.80587304"
                           z3="4.08034"
                           zFract="0.49312065"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02431"
                           xFract="0.68154213"
                           y3="5.39759"
                           yFract="0.61064005"
                           z3="5.77374"
                           zFract="0.69777284"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.3335"
                           xFract="0.82965339"
                           y3="7.29749"
                           yFract="0.8255795"
                           z3="6.76664"
                           zFract="0.81776762"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s6s10;s12;;s8s14;s14s15;s10s12;s13s17;s14;s2;s2s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s26s27;s4s6s10s12s22s24s25s28;s25s29;s12s13s18s30;s19s26;s8s14s15s16s26s28s32;s23s28s32;s10s16s17s18s23s28s31s34;s23s31s34s35;s36;s1;s32s34;s5s11s38;s22s24;s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s49s50;s39s51;s28s30s36s46s47s48;s37s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.970">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48373"
                           xFract="0.95978118"
                           y3="0.36616"
                           yFract="0.04142441"
                           z3="0.01834"
                           zFract="0.00221644"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76816"
                           xFract="0.20003544"
                           y3="1.5465"
                           yFract="0.17495861"
                           z3="1.41886"
                           zFract="0.17147325"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02532"
                           xFract="0.0028645"
                           y3="0.36698"
                           yFract="0.04151717"
                           z3="2.41561"
                           zFract="0.29193331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.47084"
                           xFract="0.16639904"
                           y3="1.48686"
                           yFract="0.16821142"
                           z3="4.29133"
                           zFract="0.51861939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73594"
                           xFract="0.9883142"
                           y3="0.04914"
                           yFract="0.00555931"
                           z3="5.55096"
                           zFract="0.67084925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63321"
                           xFract="0.18476828"
                           y3="1.49882"
                           yFract="0.16956448"
                           z3="6.96703"
                           zFract="0.84198532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02998"
                           xFract="0.0033917"
                           y3="2.73677"
                           yFract="0.30961621"
                           z3="0.24812"
                           zFract="0.02998601"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76768"
                           xFract="0.19998114"
                           y3="4.28746"
                           yFract="0.48504884"
                           z3="1.25533"
                           zFract="0.15171019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21127"
                           xFract="0.02390139"
                           y3="3.01453"
                           yFract="0.34103975"
                           z3="2.72477"
                           zFract="0.32929618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.5725"
                           xFract="0.17790004"
                           y3="4.14745"
                           yFract="0.46920924"
                           z3="4.40058"
                           zFract="0.53182256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61107"
                           xFract="0.97418741"
                           y3="2.59537"
                           yFract="0.29361935"
                           z3="5.83455"
                           zFract="0.7051219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.43788"
                           xFract="0.16267021"
                           y3="4.17204"
                           yFract="0.47199115"
                           z3="7.04202"
                           zFract="0.85104807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10443"
                           xFract="0.01181437"
                           y3="5.86959"
                           yFract="0.66403835"
                           z3="8.09923"
                           zFract="0.9788149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29254"
                           xFract="0.14622761"
                           y3="7.43042"
                           yFract="0.84061814"
                           z3="1.20447"
                           zFract="0.14556361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14441"
                           xFract="0.01633739"
                           y3="5.73868"
                           yFract="0.64922824"
                           z3="2.57236"
                           zFract="0.310877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.29055"
                           xFract="0.14600248"
                           y3="7.76775"
                           yFract="0.87878095"
                           z3="3.70911"
                           zFract="0.44825646"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33748"
                           xFract="0.03817978"
                           y3="5.80992"
                           yFract="0.65728776"
                           z3="5.40515"
                           zFract="0.6532277"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.31305"
                           xFract="0.14854795"
                           y3="7.73016"
                           yFract="0.87452832"
                           z3="6.86676"
                           zFract="0.82986741"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23559"
                           xFract="0.36604871"
                           y3="8.68794"
                           yFract="0.98288387"
                           z3="0.03008"
                           zFract="0.00363525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.2894"
                           xFract="0.48526832"
                           y3="1.53129"
                           yFract="0.17323787"
                           z3="1.21541"
                           zFract="0.14688574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.23781"
                           xFract="0.36629986"
                           y3="0.00708"
                           yFract="0.00080097"
                           z3="2.83947"
                           zFract="0.343158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74807"
                           xFract="0.53715857"
                           y3="1.42218"
                           yFract="0.16089404"
                           z3="4.23589"
                           zFract="0.51191931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96866"
                           xFract="0.33585039"
                           y3="8.73339"
                           yFract="0.98802572"
                           z3="5.27429"
                           zFract="0.63741289"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.51646"
                           xFract="0.51095607"
                           y3="1.4616"
                           yFract="0.1653537"
                           z3="6.84269"
                           zFract="0.82695848"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.09498"
                           xFract="0.35014122"
                           y3="2.96004"
                           yFract="0.33487519"
                           z3="8.2066"
                           zFract="0.99179087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2644"
                           xFract="0.48244002"
                           y3="4.52112"
                           yFract="0.51148326"
                           z3="1.50055"
                           zFract="0.18134572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.00664"
                           xFract="0.34014714"
                           y3="2.98308"
                           yFract="0.33748175"
                           z3="2.92315"
                           zFract="0.35327096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13741"
                           xFract="0.46807339"
                           y3="4.75129"
                           yFract="0.53752285"
                           z3="4.02457"
                           zFract="0.48638069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17955"
                           xFract="0.35970879"
                           y3="2.82661"
                           yFract="0.31977999"
                           z3="5.63404"
                           zFract="0.6808897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12319"
                           xFract="0.46646465"
                           y3="4.49398"
                           yFract="0.50841286"
                           z3="6.9211"
                           zFract="0.83643455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70005"
                           xFract="0.30546201"
                           y3="5.98587"
                           yFract="0.67719333"
                           z3="8.06945"
                           zFract="0.9752159"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39185"
                           xFract="0.49685869"
                           y3="7.1947"
                           yFract="0.81395067"
                           z3="1.55756"
                           zFract="0.18823554"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64061"
                           xFract="0.29873744"
                           y3="6.01071"
                           yFract="0.68000353"
                           z3="2.60834"
                           zFract="0.31522528"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59597"
                           xFract="0.51995119"
                           y3="7.2436"
                           yFract="0.81948282"
                           z3="4.23567"
                           zFract="0.51189272"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57396"
                           xFract="0.29119719"
                           y3="6.26108"
                           yFract="0.70832839"
                           z3="5.47609"
                           zFract="0.661801"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.59704"
                           xFract="0.52007224"
                           y3="7.3215"
                           yFract="0.8282958"
                           z3="6.87657"
                           zFract="0.83105297"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87018"
                           xFract="0.66410509"
                           y3="8.73191"
                           yFract="0.98785828"
                           z3="8.25522"
                           zFract="0.99766673"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20455"
                           xFract="0.81506502"
                           y3="1.4923"
                           yFract="0.16882686"
                           z3="1.51921"
                           zFract="0.18360083"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81768"
                           xFract="0.65816567"
                           y3="8.80785"
                           yFract="0.99644952"
                           z3="2.66455"
                           zFract="0.32201842"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.42143"
                           xFract="0.83960108"
                           y3="1.62481"
                           yFract="0.18381797"
                           z3="3.98915"
                           zFract="0.48210008"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.95885"
                           xFract="0.67413651"
                           y3="0.04382"
                           yFract="0.00495744"
                           z3="5.59245"
                           zFract="0.67586343"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.95615"
                           xFract="0.78696303"
                           y3="1.67455"
                           yFract="0.18944516"
                           z3="6.85502"
                           zFract="0.82844859"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.69596"
                           xFract="0.64439524"
                           y3="3.05067"
                           yFract="0.34512834"
                           z3="0.11812"
                           zFract="0.01427514"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.41995"
                           xFract="0.83943365"
                           y3="4.42532"
                           yFract="0.50064522"
                           z3="1.33427"
                           zFract="0.16125031"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84671"
                           xFract="0.66144989"
                           y3="3.15859"
                           yFract="0.35733755"
                           z3="2.99199"
                           zFract="0.36159047"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60777"
                           xFract="0.86068209"
                           y3="4.34322"
                           yFract="0.49135708"
                           z3="4.27333"
                           zFract="0.51644404"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.83686"
                           xFract="0.66033554"
                           y3="3.08796"
                           yFract="0.34934703"
                           z3="5.41909"
                           zFract="0.65491238"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56959"
                           xFract="0.85636272"
                           y3="4.29159"
                           yFract="0.48551608"
                           z3="7.20194"
                           zFract="0.87037486"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77891"
                           xFract="0.65377954"
                           y3="5.65813"
                           yFract="0.64011546"
                           z3="0.05454"
                           zFract="0.00659131"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.25679"
                           xFract="0.82097503"
                           y3="7.20732"
                           yFract="0.81537839"
                           z3="1.18192"
                           zFract="0.14283838"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94021"
                           xFract="0.67202773"
                           y3="5.77958"
                           yFract="0.65385534"
                           z3="2.68262"
                           zFract="0.32420223"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35475"
                           xFract="0.83205744"
                           y3="7.13821"
                           yFract="0.80755984"
                           z3="4.09855"
                           zFract="0.49532138"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02245"
                           xFract="0.6813317"
                           y3="5.41007"
                           yFract="0.61205194"
                           z3="5.77966"
                           zFract="0.69848829"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.30999"
                           xFract="0.82699365"
                           y3="7.30217"
                           yFract="0.82610896"
                           z3="6.76724"
                           zFract="0.81784013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s6s10;s12;;s8s14;s14s15;s10s12;s13s17;s14;s2;s2s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s29;s12s13s18s30;s19s26;s8s14s15s16s26s28s32;s23s28s32;s10s16s17s18s23s28s31s34;s23s31s34s35;s36;s1;s32s34;s5s11s38;s22s24s40;s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s29s30s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s49s50;s39s51;s28s30s36s46s47s48;s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.971">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.48899"
                           xFract="0.96037626"
                           y3="0.38299"
                           yFract="0.04332842"
                           z3="0.01759"
                           zFract="0.0021258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78178"
                           xFract="0.2015763"
                           y3="1.53396"
                           yFract="0.17353993"
                           z3="1.41887"
                           zFract="0.17147446"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02416"
                           xFract="0.00273327"
                           y3="0.35841"
                           yFract="0.04054763"
                           z3="2.41875"
                           zFract="0.29231279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.45869"
                           xFract="0.16502449"
                           y3="1.48791"
                           yFract="0.16833021"
                           z3="4.2958"
                           zFract="0.5191596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73369"
                           xFract="0.98805965"
                           y3="0.05544"
                           yFract="0.00627204"
                           z3="5.55454"
                           zFract="0.6712819"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63793"
                           xFract="0.18530227"
                           y3="1.49676"
                           yFract="0.16933142"
                           z3="6.97081"
                           zFract="0.84244214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05194"
                           xFract="0.00587608"
                           y3="2.7335"
                           yFract="0.30924627"
                           z3="0.23061"
                           zFract="0.02786987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7653"
                           xFract="0.19971189"
                           y3="4.29415"
                           yFract="0.4858057"
                           z3="1.26213"
                           zFract="0.15253199"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19605"
                           xFract="0.02217952"
                           y3="3.00187"
                           yFract="0.3396075"
                           z3="2.72021"
                           zFract="0.32874509"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60106"
                           xFract="0.18113109"
                           y3="4.14476"
                           yFract="0.46890491"
                           z3="4.40527"
                           zFract="0.53238936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.61948"
                           xFract="0.97513885"
                           y3="2.6008"
                           yFract="0.29423366"
                           z3="5.83711"
                           zFract="0.70543129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.44638"
                           xFract="0.16363184"
                           y3="4.17613"
                           yFract="0.47245386"
                           z3="7.03096"
                           zFract="0.84971144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1038"
                           xFract="0.0117431"
                           y3="5.87498"
                           yFract="0.66464813"
                           z3="8.09811"
                           zFract="0.97867954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29243"
                           xFract="0.14621517"
                           y3="7.4399"
                           yFract="0.84169063"
                           z3="1.1996"
                           zFract="0.14497506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14203"
                           xFract="0.01606814"
                           y3="5.74708"
                           yFract="0.65017855"
                           z3="2.57312"
                           zFract="0.31096884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.28682"
                           xFract="0.1455805"
                           y3="7.75989"
                           yFract="0.87789173"
                           z3="3.71219"
                           zFract="0.44862868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33844"
                           xFract="0.03828839"
                           y3="5.80629"
                           yFract="0.65687709"
                           z3="5.40742"
                           zFract="0.65350203"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.30363"
                           xFract="0.14748224"
                           y3="7.72335"
                           yFract="0.87375789"
                           z3="6.88019"
                           zFract="0.83149046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23899"
                           xFract="0.36643336"
                           y3="8.67978"
                           yFract="0.98196071"
                           z3="0.02019"
                           zFract="0.00244002"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.27497"
                           xFract="0.48363583"
                           y3="1.53931"
                           yFract="0.17414519"
                           z3="1.21397"
                           zFract="0.14671172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.22658"
                           xFract="0.36502939"
                           y3="0.01459"
                           yFract="0.0016506"
                           z3="2.83114"
                           zFract="0.34215129"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75462"
                           xFract="0.53789958"
                           y3="1.42629"
                           yFract="0.16135901"
                           z3="4.23879"
                           zFract="0.51226978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95718"
                           xFract="0.33455163"
                           y3="8.73135"
                           yFract="0.98779493"
                           z3="5.27921"
                           zFract="0.63800749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.52467"
                           xFract="0.51188488"
                           y3="1.47292"
                           yFract="0.16663436"
                           z3="6.84613"
                           zFract="0.82737421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08769"
                           xFract="0.34931649"
                           y3="2.95474"
                           yFract="0.33427559"
                           z3="8.23134"
                           zFract="0.99478077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2528"
                           xFract="0.48112769"
                           y3="4.54007"
                           yFract="0.51362711"
                           z3="1.49288"
                           zFract="0.18041878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01017"
                           xFract="0.3405465"
                           y3="2.97887"
                           yFract="0.33700547"
                           z3="2.91773"
                           zFract="0.35261594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12794"
                           xFract="0.46700203"
                           y3="4.7519"
                           yFract="0.53759186"
                           z3="4.0274"
                           zFract="0.4867227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17518"
                           xFract="0.3592144"
                           y3="2.82764"
                           yFract="0.31989652"
                           z3="5.64035"
                           zFract="0.68165228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12095"
                           xFract="0.46621124"
                           y3="4.49429"
                           yFract="0.50844793"
                           z3="6.90149"
                           zFract="0.83406463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69398"
                           xFract="0.3047753"
                           y3="5.98901"
                           yFract="0.67754857"
                           z3="8.07124"
                           zFract="0.97543223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.3930"
                           xFract="0.49698879"
                           y3="7.21077"
                           yFract="0.8157687"
                           z3="1.55408"
                           zFract="0.18781497"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63391"
                           xFract="0.29797946"
                           y3="6.00873"
                           yFract="0.67977953"
                           z3="2.60234"
                           zFract="0.31450016"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60112"
                           xFract="0.52053382"
                           y3="7.2385"
                           yFract="0.81890585"
                           z3="4.23398"
                           zFract="0.51168848"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.5727"
                           xFract="0.29105465"
                           y3="6.25875"
                           yFract="0.70806479"
                           z3="5.47213"
                           zFract="0.66132242"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.5840"
                           xFract="0.518597"
                           y3="7.30705"
                           yFract="0.82666104"
                           z3="6.87684"
                           zFract="0.8310856"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87431"
                           xFract="0.66457233"
                           y3="8.7370"
                           yFract="0.98843412"
                           z3="8.25743"
                           zFract="0.99793382"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21393"
                           xFract="0.81612619"
                           y3="1.47394"
                           yFract="0.16674975"
                           z3="1.53025"
                           zFract="0.18493505"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81171"
                           xFract="0.65749027"
                           y3="8.79857"
                           yFract="0.99539966"
                           z3="2.65828"
                           zFract="0.32126067"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.40801"
                           xFract="0.83808285"
                           y3="1.61873"
                           yFract="0.18313013"
                           z3="3.98778"
                           zFract="0.48193451"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96717"
                           xFract="0.67507777"
                           y3="0.05349"
                           yFract="0.00605143"
                           z3="5.59902"
                           zFract="0.67665744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.96508"
                           xFract="0.7879733"
                           y3="1.6588"
                           yFract="0.18766333"
                           z3="6.85773"
                           zFract="0.82877611"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.7128"
                           xFract="0.64630038"
                           y3="3.04997"
                           yFract="0.34504915"
                           z3="0.13145"
                           zFract="0.01588611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4238"
                           xFract="0.8398692"
                           y3="4.42653"
                           yFract="0.50078211"
                           z3="1.33568"
                           zFract="0.16142071"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84829"
                           xFract="0.66162864"
                           y3="3.16797"
                           yFract="0.35839872"
                           z3="2.9912"
                           zFract="0.361495"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60349"
                           xFract="0.86019789"
                           y3="4.32456"
                           yFract="0.48924604"
                           z3="4.2562"
                           zFract="0.51437383"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.84438"
                           xFract="0.66118629"
                           y3="3.07973"
                           yFract="0.34841596"
                           z3="5.39596"
                           zFract="0.65211706"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.56345"
                           xFract="0.85566808"
                           y3="4.28579"
                           yFract="0.48485991"
                           z3="7.19962"
                           zFract="0.87009448"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77803"
                           xFract="0.65367998"
                           y3="5.65873"
                           yFract="0.64018334"
                           z3="0.05299"
                           zFract="0.00640399"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27137"
                           xFract="0.8226245"
                           y3="7.20871"
                           yFract="0.81553565"
                           z3="1.16995"
                           zFract="0.14139177"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.94713"
                           xFract="0.6728106"
                           y3="5.77019"
                           yFract="0.65279303"
                           z3="2.69685"
                           zFract="0.32592197"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35714"
                           xFract="0.83232783"
                           y3="7.15361"
                           yFract="0.80930207"
                           z3="4.11699"
                           zFract="0.49754991"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02024"
                           xFract="0.68108168"
                           y3="5.42456"
                           yFract="0.61369122"
                           z3="5.78461"
                           zFract="0.69908651"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28708"
                           xFract="0.8244018"
                           y3="7.3061"
                           yFract="0.82655357"
                           z3="6.76845"
                           zFract="0.81798636"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s6s10;s12;;s8s14;s14s15;s10s12;s13s17;s14;s2;s2s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s25s29;s12s13s18s30;s19s26;s8s14s15s16s26s28s32;s23s28s32;s10s16s17s18s23s28s31s34;s23s31s34s35;s36;s1;s32s34;s5s11s22s38;s22s24s40;s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s49s50;s39s51;s28s30s36s46s47s48;s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.972">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.49555"
                           xFract="0.9611184"
                           y3="0.39771"
                           yFract="0.04499372"
                           z3="0.01519"
                           zFract="0.00183575"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79551"
                           xFract="0.2031296"
                           y3="1.52065"
                           yFract="0.17203415"
                           z3="1.41851"
                           zFract="0.17143095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02341"
                           xFract="0.00264842"
                           y3="0.34836"
                           yFract="0.03941066"
                           z3="2.42341"
                           zFract="0.29287597"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.44647"
                           xFract="0.16364202"
                           y3="1.4892"
                           yFract="0.16847615"
                           z3="4.29964"
                           zFract="0.51962368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.73033"
                           xFract="0.98767953"
                           y3="0.0624"
                           yFract="0.00705944"
                           z3="5.55723"
                           zFract="0.671607"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64248"
                           xFract="0.18581702"
                           y3="1.49349"
                           yFract="0.16896148"
                           z3="6.97462"
                           zFract="0.84290259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07374"
                           xFract="0.00834235"
                           y3="2.73073"
                           yFract="0.3089329"
                           z3="0.21264"
                           zFract="0.02569815"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76109"
                           xFract="0.1992356"
                           y3="4.30098"
                           yFract="0.48657839"
                           z3="1.2693"
                           zFract="0.1533985"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1807"
                           xFract="0.02044295"
                           y3="2.98916"
                           yFract="0.33816959"
                           z3="2.71564"
                           zFract="0.32819279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62906"
                           xFract="0.18429879"
                           y3="4.14232"
                           yFract="0.46862887"
                           z3="4.40962"
                           zFract="0.53291507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.63043"
                           xFract="0.97637765"
                           y3="2.6079"
                           yFract="0.29503689"
                           z3="5.83813"
                           zFract="0.70555456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.45461"
                           xFract="0.16456291"
                           y3="4.18017"
                           yFract="0.47291091"
                           z3="7.01848"
                           zFract="0.8482032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10337"
                           xFract="0.01169445"
                           y3="5.88103"
                           yFract="0.66533258"
                           z3="8.09763"
                           zFract="0.97862153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29238"
                           xFract="0.14620951"
                           y3="7.45076"
                           yFract="0.84291924"
                           z3="1.19461"
                           zFract="0.144372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13943"
                           xFract="0.01577399"
                           y3="5.75561"
                           yFract="0.65114356"
                           z3="2.57477"
                           zFract="0.31116825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.2827"
                           xFract="0.14511439"
                           y3="7.75086"
                           yFract="0.87687015"
                           z3="3.71666"
                           zFract="0.44916889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33703"
                           xFract="0.03812887"
                           y3="5.80377"
                           yFract="0.656592"
                           z3="5.41035"
                           zFract="0.65385613"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.29462"
                           xFract="0.14646293"
                           y3="7.71623"
                           yFract="0.87295239"
                           z3="6.89479"
                           zFract="0.83325491"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24092"
                           xFract="0.3666517"
                           y3="8.6715"
                           yFract="0.98102398"
                           z3="0.00987"
                           zFract="0.00119282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26249"
                           xFract="0.48222394"
                           y3="1.54655"
                           yFract="0.17496427"
                           z3="1.21471"
                           zFract="0.14680115"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.21487"
                           xFract="0.36370461"
                           y3="0.02248"
                           yFract="0.00254321"
                           z3="2.82258"
                           zFract="0.34111679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75913"
                           xFract="0.53840981"
                           y3="1.43027"
                           yFract="0.16180928"
                           z3="4.24056"
                           zFract="0.51248369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94629"
                           xFract="0.33331963"
                           y3="8.72972"
                           yFract="0.98761052"
                           z3="5.28547"
                           zFract="0.63876403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.53259"
                           xFract="0.51278089"
                           y3="1.48328"
                           yFract="0.16780641"
                           z3="6.85045"
                           zFract="0.8278963"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.08033"
                           xFract="0.34848384"
                           y3="2.94906"
                           yFract="0.333633"
                           z3="8.25559"
                           zFract="0.99771145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24104"
                           xFract="0.47979726"
                           y3="4.55871"
                           yFract="0.51573589"
                           z3="1.48491"
                           zFract="0.17945558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.01429"
                           xFract="0.3410126"
                           y3="2.97337"
                           yFract="0.33638324"
                           z3="2.91232"
                           zFract="0.35196213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11904"
                           xFract="0.46599516"
                           y3="4.75242"
                           yFract="0.53765069"
                           z3="4.03173"
                           zFract="0.487246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16993"
                           xFract="0.35862046"
                           y3="2.82873"
                           yFract="0.32001983"
                           z3="5.64483"
                           zFract="0.6821937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.11976"
                           xFract="0.46607661"
                           y3="4.49587"
                           yFract="0.50862668"
                           z3="6.88126"
                           zFract="0.83161977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68864"
                           xFract="0.30417117"
                           y3="5.99317"
                           yFract="0.6780192"
                           z3="8.07348"
                           zFract="0.97570294"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39457"
                           xFract="0.49716641"
                           y3="7.22637"
                           yFract="0.81753356"
                           z3="1.54943"
                           zFract="0.18725301"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62729"
                           xFract="0.29723052"
                           y3="6.00715"
                           yFract="0.67960078"
                           z3="2.59773"
                           zFract="0.31394303"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60649"
                           xFract="0.52114134"
                           y3="7.23306"
                           yFract="0.81829041"
                           z3="4.23231"
                           zFract="0.51148666"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57338"
                           xFract="0.29113158"
                           y3="6.2559"
                           yFract="0.70774236"
                           z3="5.46795"
                           zFract="0.66081725"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.57042"
                           xFract="0.51706067"
                           y3="7.29153"
                           yFract="0.82490524"
                           z3="6.8762"
                           zFract="0.83100826"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87829"
                           xFract="0.66502259"
                           y3="8.74277"
                           yFract="0.98908689"
                           z3="8.26028"
                           zFract="0.99827825"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22049"
                           xFract="0.81686834"
                           y3="1.4584"
                           yFract="0.16499168"
                           z3="1.54059"
                           zFract="0.18618467"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80633"
                           xFract="0.65688162"
                           y3="8.78879"
                           yFract="0.99429323"
                           z3="2.65241"
                           zFract="0.32055127"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.39435"
                           xFract="0.83653747"
                           y3="1.61187"
                           yFract="0.18235405"
                           z3="3.98696"
                           zFract="0.48183542"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97603"
                           xFract="0.67608011"
                           y3="0.06139"
                           yFract="0.00694517"
                           z3="5.60433"
                           zFract="0.67729916"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.97395"
                           xFract="0.78897678"
                           y3="1.64228"
                           yFract="0.18579439"
                           z3="6.8628"
                           zFract="0.82938883"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.73003"
                           xFract="0.64824965"
                           y3="3.04992"
                           yFract="0.34504349"
                           z3="0.14455"
                           zFract="0.01746928"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.42782"
                           xFract="0.84032399"
                           y3="4.4271"
                           yFract="0.50084659"
                           z3="1.33768"
                           zFract="0.16166242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8494"
                           xFract="0.66175421"
                           y3="3.1777"
                           yFract="0.3594995"
                           z3="2.98857"
                           zFract="0.36117715"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59961"
                           xFract="0.85975894"
                           y3="4.30638"
                           yFract="0.4871893"
                           z3="4.23866"
                           zFract="0.51225407"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85155"
                           xFract="0.66199745"
                           y3="3.07257"
                           yFract="0.34760593"
                           z3="5.37374"
                           zFract="0.64943171"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.55667"
                           xFract="0.85490105"
                           y3="4.27948"
                           yFract="0.48414605"
                           z3="7.1960"
                           zFract="0.86965699"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77734"
                           xFract="0.65360192"
                           y3="5.66001"
                           yFract="0.64032815"
                           z3="0.05078"
                           zFract="0.00613691"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.28701"
                           xFract="0.82439388"
                           y3="7.21038"
                           yFract="0.81572458"
                           z3="1.15883"
                           zFract="0.14004789"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.95461"
                           xFract="0.67365683"
                           y3="5.7607"
                           yFract="0.65171941"
                           z3="2.71185"
                           zFract="0.32773476"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.35987"
                           xFract="0.83263668"
                           y3="7.16942"
                           yFract="0.81109069"
                           z3="4.13557"
                           zFract="0.49979536"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01777"
                           xFract="0.68080224"
                           y3="5.44075"
                           yFract="0.61552283"
                           z3="5.78845"
                           zFract="0.69955059"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.26496"
                           xFract="0.82189932"
                           y3="7.30927"
                           yFract="0.8269122"
                           z3="6.77028"
                           zFract="0.81820753"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s10;s12;;s8s14;s14s15;s10s12;s13s17;s14;s2;s2s20;s21;s16s18;s22;s6s12s24;s8;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s25s28;s12s25s29;s12s13s18s30;s19s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s31s34;s31s34s35;s36;s1;s32s34;s5s11s22s38;s22s24s40;s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s46s49s50;s39s51;s28s30s36s46s47s48;s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.973">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.50343"
                           xFract="0.96200988"
                           y3="0.41015"
                           yFract="0.04640108"
                           z3="0.01118"
                           zFract="0.00135113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.80899"
                           xFract="0.20465462"
                           y3="1.50659"
                           yFract="0.17044351"
                           z3="1.41783"
                           zFract="0.17134877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0232"
                           xFract="0.00262466"
                           y3="0.33685"
                           yFract="0.03810851"
                           z3="2.42962"
                           zFract="0.29362646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.43428"
                           xFract="0.16226294"
                           y3="1.49074"
                           yFract="0.16865037"
                           z3="4.30282"
                           zFract="0.52000799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72593"
                           xFract="0.98718175"
                           y3="0.06993"
                           yFract="0.00791132"
                           z3="5.55913"
                           zFract="0.67183662"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64691"
                           xFract="0.18631819"
                           y3="1.48898"
                           yFract="0.16845126"
                           z3="6.97841"
                           zFract="0.84336063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09524"
                           xFract="0.01077469"
                           y3="2.72859"
                           yFract="0.30869079"
                           z3="0.19444"
                           zFract="0.02349863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75494"
                           xFract="0.19853984"
                           y3="4.30789"
                           yFract="0.48736013"
                           z3="1.27678"
                           zFract="0.15430248"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16541"
                           xFract="0.01871316"
                           y3="2.97644"
                           yFract="0.33673055"
                           z3="2.71104"
                           zFract="0.32763687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65619"
                           xFract="0.18736806"
                           y3="4.14023"
                           yFract="0.46839242"
                           z3="4.41354"
                           zFract="0.53338882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.64365"
                           xFract="0.97787325"
                           y3="2.61659"
                           yFract="0.29602001"
                           z3="5.83764"
                           zFract="0.70549534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.46258"
                           xFract="0.16546457"
                           y3="4.18418"
                           yFract="0.47336457"
                           z3="7.00473"
                           zFract="0.84654147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10308"
                           xFract="0.01166164"
                           y3="5.88753"
                           yFract="0.66606793"
                           z3="8.09771"
                           zFract="0.9786312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2924"
                           xFract="0.14621177"
                           y3="7.46294"
                           yFract="0.84429719"
                           z3="1.18955"
                           zFract="0.14376049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13661"
                           xFract="0.01545496"
                           y3="5.76424"
                           yFract="0.65211989"
                           z3="2.57732"
                           zFract="0.31147643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27826"
                           xFract="0.14461209"
                           y3="7.74071"
                           yFract="0.87572186"
                           z3="3.72254"
                           zFract="0.44987951"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.33327"
                           xFract="0.0377035"
                           y3="5.80223"
                           yFract="0.65641778"
                           z3="5.41385"
                           zFract="0.65427912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.28601"
                           xFract="0.14548886"
                           y3="7.70888"
                           yFract="0.87212087"
                           z3="6.91034"
                           zFract="0.83513417"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24141"
                           xFract="0.36670714"
                           y3="8.66325"
                           yFract="0.98009064"
                           z3="8.27367"
                           zFract="0.99989647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.25224"
                           xFract="0.48106434"
                           y3="1.55277"
                           yFract="0.17566795"
                           z3="1.21764"
                           zFract="0.14715524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.20275"
                           xFract="0.36233345"
                           y3="0.03066"
                           yFract="0.00346863"
                           z3="2.8140"
                           zFract="0.34007988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76148"
                           xFract="0.53867567"
                           y3="1.43394"
                           yFract="0.16222447"
                           z3="4.24111"
                           zFract="0.51255016"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93603"
                           xFract="0.33215889"
                           y3="8.72849"
                           yFract="0.98747137"
                           z3="5.29297"
                           zFract="0.63967043"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5402"
                           xFract="0.51364182"
                           y3="1.49275"
                           yFract="0.16887777"
                           z3="6.85566"
                           zFract="0.82852594"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.07293"
                           xFract="0.34764666"
                           y3="2.94342"
                           yFract="0.33299494"
                           z3="0.00431"
                           zFract="0.00052088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22927"
                           xFract="0.47846569"
                           y3="4.57696"
                           yFract="0.51780055"
                           z3="1.47671"
                           zFract="0.17846459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0190"
                           xFract="0.34154545"
                           y3="2.96664"
                           yFract="0.33562186"
                           z3="2.90693"
                           zFract="0.35131073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11079"
                           xFract="0.46506182"
                           y3="4.75285"
                           yFract="0.53769934"
                           z3="4.03749"
                           zFract="0.48794211"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16389"
                           xFract="0.35793714"
                           y3="2.82968"
                           yFract="0.32012731"
                           z3="5.6475"
                           zFract="0.68251638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1195"
                           xFract="0.4660472"
                           y3="4.49859"
                           yFract="0.5089344"
                           z3="6.86071"
                           zFract="0.82913625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68408"
                           xFract="0.30365529"
                           y3="5.99825"
                           yFract="0.67859391"
                           z3="8.07614"
                           zFract="0.97602441"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39655"
                           xFract="0.49739041"
                           y3="7.24124"
                           yFract="0.81921583"
                           z3="1.5437"
                           zFract="0.18656052"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62082"
                           xFract="0.29649856"
                           y3="6.00613"
                           yFract="0.67948539"
                           z3="2.59453"
                           zFract="0.3135563"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61201"
                           xFract="0.52176583"
                           y3="7.22743"
                           yFract="0.81765348"
                           z3="4.2307"
                           zFract="0.51129209"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.57592"
                           xFract="0.29141893"
                           y3="6.2526"
                           yFract="0.70736903"
                           z3="5.46361"
                           zFract="0.66029275"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.55647"
                           xFract="0.51548248"
                           y3="7.27513"
                           yFract="0.82304987"
                           z3="6.87463"
                           zFract="0.83081852"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88202"
                           xFract="0.66544458"
                           y3="8.74914"
                           yFract="0.98980754"
                           z3="8.26372"
                           zFract="0.99869398"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22415"
                           xFract="0.8172824"
                           y3="1.44582"
                           yFract="0.16356848"
                           z3="1.55011"
                           zFract="0.18733519"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80155"
                           xFract="0.65634085"
                           y3="8.77862"
                           yFract="0.99314267"
                           z3="2.64703"
                           zFract="0.31990108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3806"
                           xFract="0.8349819"
                           y3="1.60421"
                           yFract="0.18148746"
                           z3="3.98674"
                           zFract="0.48180883"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98517"
                           xFract="0.67711414"
                           y3="0.06743"
                           yFract="0.00762849"
                           z3="5.60827"
                           zFract="0.67777532"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.98285"
                           xFract="0.78998366"
                           y3="1.62544"
                           yFract="0.18388925"
                           z3="6.8701"
                           zFract="0.83027106"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.74749"
                           xFract="0.65022493"
                           y3="3.05044"
                           yFract="0.34510232"
                           z3="0.15738"
                           zFract="0.01901982"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.43208"
                           xFract="0.84080594"
                           y3="4.42704"
                           yFract="0.50083981"
                           z3="1.34018"
                           zFract="0.16196455"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84993"
                           xFract="0.66181417"
                           y3="3.18768"
                           yFract="0.36062855"
                           z3="2.98394"
                           zFract="0.36061761"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59624"
                           xFract="0.85937768"
                           y3="4.28891"
                           yFract="0.48521289"
                           z3="4.22089"
                           zFract="0.51010652"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.85845"
                           xFract="0.66277806"
                           y3="3.06663"
                           yFract="0.34693393"
                           z3="5.35285"
                           zFract="0.64690709"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54932"
                           xFract="0.85406953"
                           y3="4.27274"
                           yFract="0.48338354"
                           z3="7.19115"
                           zFract="0.86907086"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77687"
                           xFract="0.65354875"
                           y3="5.66196"
                           yFract="0.64054875"
                           z3="0.04798"
                           zFract="0.00579852"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.30357"
                           xFract="0.82626735"
                           y3="7.21232"
                           yFract="0.81594405"
                           z3="1.14866"
                           zFract="0.13881882"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.96262"
                           xFract="0.67456301"
                           y3="5.75129"
                           yFract="0.65065483"
                           z3="2.72745"
                           zFract="0.32962006"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36291"
                           xFract="0.8329806"
                           y3="7.18555"
                           yFract="0.81291551"
                           z3="4.15417"
                           zFract="0.50204322"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01513"
                           xFract="0.68050358"
                           y3="5.45838"
                           yFract="0.61751734"
                           z3="5.79103"
                           zFract="0.69986239"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2438"
                           xFract="0.81950545"
                           y3="7.31165"
                           yFract="0.82718145"
                           z3="6.7728"
                           zFract="0.81851207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a38" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
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                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s10;s12;;s8s14;s14s15;s10s12;s13s17;s18;s2;s2s20;s21;s16s18;s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s12s29;s12s13s18s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s31s34;s19s31s34s35;s19s36;s1;s32s34;s5s11s22s38;s22s24s40;s5s11s24s41;s20s25s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s46s49s50;s51;s28s30s36s46s47s48;s36s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.974">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.51265"
                           xFract="0.96305296"
                           y3="0.4202"
                           yFract="0.04753806"
                           z3="0.00568"
                           zFract="0.00068644"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.82188"
                           xFract="0.20611289"
                           y3="1.49178"
                           yFract="0.16876803"
                           z3="1.41687"
                           zFract="0.17123276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02359"
                           xFract="0.00266878"
                           y3="0.32394"
                           yFract="0.03664797"
                           z3="2.43734"
                           zFract="0.29455945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.42221"
                           xFract="0.16089744"
                           y3="1.49249"
                           yFract="0.16884835"
                           z3="4.3053"
                           zFract="0.52030771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.72059"
                           xFract="0.98657763"
                           y3="0.0779"
                           yFract="0.00881298"
                           z3="5.56034"
                           zFract="0.67198285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65126"
                           xFract="0.18681032"
                           y3="1.48323"
                           yFract="0.16780075"
                           z3="6.98214"
                           zFract="0.84381141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11632"
                           xFract="0.01315951"
                           y3="2.72717"
                           yFract="0.30853015"
                           z3="0.17621"
                           zFract="0.02129548"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74678"
                           xFract="0.19761668"
                           y3="4.31479"
                           yFract="0.48814074"
                           z3="1.28451"
                           zFract="0.15523667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15036"
                           xFract="0.01701052"
                           y3="2.96375"
                           yFract="0.33529491"
                           z3="2.7064"
                           zFract="0.32707611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68212"
                           xFract="0.19030157"
                           y3="4.13859"
                           yFract="0.46820689"
                           z3="4.41691"
                           zFract="0.53379609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.65886"
                           xFract="0.97959399"
                           y3="2.62671"
                           yFract="0.29716491"
                           z3="5.83567"
                           zFract="0.70525726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.47034"
                           xFract="0.16634248"
                           y3="4.18818"
                           yFract="0.4738171"
                           z3="6.98989"
                           zFract="0.84474802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10285"
                           xFract="0.01163562"
                           y3="5.89426"
                           yFract="0.66682931"
                           z3="8.09828"
                           zFract="0.97870009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2925"
                           xFract="0.14622309"
                           y3="7.47635"
                           yFract="0.84581429"
                           z3="1.18452"
                           zFract="0.1431526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13353"
                           xFract="0.01510651"
                           y3="5.77296"
                           yFract="0.6531064"
                           z3="2.58077"
                           zFract="0.31189337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.27354"
                           xFract="0.1440781"
                           y3="7.72948"
                           yFract="0.87445139"
                           z3="3.72984"
                           zFract="0.45076173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.32721"
                           xFract="0.03701792"
                           y3="5.80155"
                           yFract="0.65634085"
                           z3="5.41782"
                           zFract="0.6547589"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.27778"
                           xFract="0.14455778"
                           y3="7.7014"
                           yFract="0.87127464"
                           z3="6.9266"
                           zFract="0.83709924"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.24051"
                           xFract="0.36660532"
                           y3="8.65517"
                           yFract="0.97917653"
                           z3="8.26257"
                           zFract="0.998555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24452"
                           xFract="0.48019096"
                           y3="1.55776"
                           yFract="0.17623248"
                           z3="1.22275"
                           zFract="0.1477728"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1903"
                           xFract="0.36092496"
                           y3="0.03898"
                           yFract="0.00440988"
                           z3="2.80562"
                           zFract="0.33906713"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.76158"
                           xFract="0.53868698"
                           y3="1.4371"
                           yFract="0.16258197"
                           z3="4.24036"
                           zFract="0.51245952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.92648"
                           xFract="0.33107848"
                           y3="8.72766"
                           yFract="0.98737747"
                           z3="5.3016"
                           zFract="0.64071339"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.54748"
                           xFract="0.51446542"
                           y3="1.50138"
                           yFract="0.16985409"
                           z3="6.86172"
                           zFract="0.82925831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.06551"
                           xFract="0.34680722"
                           y3="2.93825"
                           yFract="0.33241004"
                           z3="0.02611"
                           zFract="0.00315547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21759"
                           xFract="0.47714431"
                           y3="4.59476"
                           yFract="0.5198143"
                           z3="1.46833"
                           zFract="0.17745184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.02428"
                           xFract="0.34214279"
                           y3="2.95872"
                           yFract="0.33472586"
                           z3="2.90156"
                           zFract="0.35066175"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10326"
                           xFract="0.46420993"
                           y3="4.75316"
                           yFract="0.53773441"
                           z3="4.04457"
                           zFract="0.48879775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15718"
                           xFract="0.35717803"
                           y3="2.83025"
                           yFract="0.32019179"
                           z3="5.64844"
                           zFract="0.68262998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1201"
                           xFract="0.46611508"
                           y3="4.50232"
                           yFract="0.50935638"
                           z3="6.84015"
                           zFract="0.82665151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68036"
                           xFract="0.30323444"
                           y3="6.00412"
                           yFract="0.67925799"
                           z3="8.0792"
                           zFract="0.97639422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.39891"
                           xFract="0.4976574"
                           y3="7.25514"
                           yFract="0.82078836"
                           z3="1.53697"
                           zFract="0.18574718"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6146"
                           xFract="0.29579488"
                           y3="6.00581"
                           yFract="0.67944919"
                           z3="2.59279"
                           zFract="0.31334602"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.6176"
                           xFract="0.52239824"
                           y3="7.22171"
                           yFract="0.81700636"
                           z3="4.22916"
                           zFract="0.51110597"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58022"
                           xFract="0.2919054"
                           y3="6.24895"
                           yFract="0.7069561"
                           z3="5.45916"
                           zFract="0.65975496"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.54231"
                           xFract="0.51388053"
                           y3="7.25802"
                           yFract="0.82111418"
                           z3="6.87217"
                           zFract="0.83052122"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88535"
                           xFract="0.66582131"
                           y3="8.7560"
                           yFract="0.99058363"
                           z3="8.26772"
                           zFract="0.99917739"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22492"
                           xFract="0.81736952"
                           y3="1.4363"
                           yFract="0.16249146"
                           z3="1.55871"
                           zFract="0.18837452"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7974"
                           xFract="0.65587135"
                           y3="8.76814"
                           yFract="0.99195705"
                           z3="2.64223"
                           zFract="0.31932098"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.36684"
                           xFract="0.83342521"
                           y3="1.59577"
                           yFract="0.18053262"
                           z3="3.98716"
                           zFract="0.48185959"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.99434"
                           xFract="0.67815156"
                           y3="0.07157"
                           yFract="0.00809686"
                           z3="5.61074"
                           zFract="0.67807383"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="6.9919"
                           xFract="0.7910075"
                           y3="1.60869"
                           yFract="0.18199429"
                           z3="6.87943"
                           zFract="0.83139861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.76502"
                           xFract="0.65220814"
                           y3="3.0515"
                           yFract="0.34522224"
                           z3="0.16994"
                           zFract="0.02053773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.4366"
                           xFract="0.84131729"
                           y3="4.4264"
                           yFract="0.5007674"
                           z3="1.3431"
                           zFract="0.16231744"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84977"
                           xFract="0.66179607"
                           y3="3.19781"
                           yFract="0.36177458"
                           z3="2.97719"
                           zFract="0.35980185"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59349"
                           xFract="0.85906657"
                           y3="4.27236"
                           yFract="0.48334055"
                           z3="4.20307"
                           zFract="0.50795292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.86514"
                           xFract="0.66353491"
                           y3="3.06203"
                           yFract="0.34641352"
                           z3="5.33365"
                           zFract="0.64458672"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.54148"
                           xFract="0.85318258"
                           y3="4.26569"
                           yFract="0.48258596"
                           z3="7.18515"
                           zFract="0.86834574"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77665"
                           xFract="0.65352386"
                           y3="5.66453"
                           yFract="0.6408395"
                           z3="0.04465"
                           zFract="0.00539608"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.32089"
                           xFract="0.82822679"
                           y3="7.21451"
                           yFract="0.81619181"
                           z3="1.13948"
                           zFract="0.13770939"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97108"
                           xFract="0.67552011"
                           y3="5.74211"
                           yFract="0.64961628"
                           z3="2.7435"
                           zFract="0.33155975"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36622"
                           xFract="0.83335506"
                           y3="7.20194"
                           yFract="0.81476974"
                           z3="4.17269"
                           zFract="0.50428141"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0124"
                           xFract="0.68019472"
                           y3="5.47715"
                           yFract="0.61964083"
                           z3="5.79223"
                           zFract="0.70000741"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.2238"
                           xFract="0.81724281"
                           y3="7.31326"
                           yFract="0.82736359"
                           z3="6.77604"
                           zFract="0.81890364"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a46" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a35" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a36" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s10;s12;;s8s14;s14s15;s10s12;s13s17;s18;s2;s2s20;s21;s16s18;s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s12s29;s12s13s18s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s31s34;s19s31s34s35;s19s36;s1;s32s34;s5s11s22s38;s22s24s40;s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s45;s22s24s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s46s50;s51;s28s30s36s46s47s48;s36s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.975">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.52318"
                           xFract="0.96424424"
                           y3="0.42778"
                           yFract="0.0483956"
                           z3="8.27338"
                           zFract="0.99986142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.83382"
                           xFract="0.20746369"
                           y3="1.47625"
                           yFract="0.16701109"
                           z3="1.41567"
                           zFract="0.17108773"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02457"
                           xFract="0.00277965"
                           y3="0.30974"
                           yFract="0.0350415"
                           z3="2.44649"
                           zFract="0.29566525"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.41039"
                           xFract="0.15956022"
                           y3="1.49443"
                           yFract="0.16906783"
                           z3="4.30702"
                           zFract="0.52051557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.71441"
                           xFract="0.98587847"
                           y3="0.08619"
                           yFract="0.00975085"
                           z3="5.56098"
                           zFract="0.67206019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6556"
                           xFract="0.18730131"
                           y3="1.47623"
                           yFract="0.16700882"
                           z3="6.98573"
                           zFract="0.84424527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13687"
                           xFract="0.01548437"
                           y3="2.72655"
                           yFract="0.30846"
                           z3="0.15813"
                           zFract="0.01911046"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7366"
                           xFract="0.196465"
                           y3="4.3216"
                           yFract="0.48891117"
                           z3="1.29241"
                           zFract="0.15619141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13572"
                           xFract="0.01535427"
                           y3="2.95108"
                           yFract="0.33386153"
                           z3="2.70168"
                           zFract="0.32650568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70652"
                           xFract="0.19306199"
                           y3="4.13751"
                           yFract="0.4680847"
                           z3="4.41962"
                           zFract="0.5341236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.67575"
                           xFract="0.98150479"
                           y3="2.63811"
                           yFract="0.29845461"
                           z3="5.83229"
                           zFract="0.70484878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.4779"
                           xFract="0.16719776"
                           y3="4.19223"
                           yFract="0.47427529"
                           z3="6.97415"
                           zFract="0.84284579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10261"
                           xFract="0.01160847"
                           y3="5.9010"
                           yFract="0.66759182"
                           z3="8.09927"
                           zFract="0.97881973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29269"
                           xFract="0.14624458"
                           y3="7.49091"
                           yFract="0.84746149"
                           z3="1.17962"
                           zFract="0.14256042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13018"
                           xFract="0.01472752"
                           y3="5.78175"
                           yFract="0.65410083"
                           z3="2.5851"
                           zFract="0.31241666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26863"
                           xFract="0.14352263"
                           y3="7.71724"
                           yFract="0.87306665"
                           z3="3.73855"
                           zFract="0.45181436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.31894"
                           xFract="0.03608231"
                           y3="5.80162"
                           yFract="0.65634877"
                           z3="5.42217"
                           zFract="0.65528461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2699"
                           xFract="0.1436663"
                           y3="7.6939"
                           yFract="0.87042615"
                           z3="6.94328"
                           zFract="0.83911507"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2383"
                           xFract="0.3663553"
                           y3="8.64742"
                           yFract="0.97829976"
                           z3="8.25111"
                           zFract="0.99717003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23959"
                           xFract="0.47963322"
                           y3="1.56134"
                           yFract="0.17663749"
                           z3="1.22998"
                           zFract="0.14864657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.17758"
                           xFract="0.35948592"
                           y3="0.04728"
                           yFract="0.00534888"
                           z3="2.79764"
                           zFract="0.33810272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75937"
                           xFract="0.53843696"
                           y3="1.43961"
                           yFract="0.16286593"
                           z3="4.23827"
                           zFract="0.51220694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91767"
                           xFract="0.33008179"
                           y3="8.7272"
                           yFract="0.98732543"
                           z3="5.31125"
                           zFract="0.64187962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.55438"
                           xFract="0.51524603"
                           y3="1.50924"
                           yFract="0.17074331"
                           z3="6.86858"
                           zFract="0.83008736"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05807"
                           xFract="0.34596552"
                           y3="2.9339"
                           yFract="0.33191792"
                           z3="0.04608"
                           zFract="0.0055689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20613"
                           xFract="0.47584782"
                           y3="4.61206"
                           yFract="0.52177149"
                           z3="1.45985"
                           zFract="0.17642701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.03012"
                           xFract="0.34280348"
                           y3="2.94971"
                           yFract="0.33370654"
                           z3="2.89623"
                           zFract="0.3500176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09653"
                           xFract="0.46344856"
                           y3="4.75333"
                           yFract="0.53775364"
                           z3="4.05287"
                           zFract="0.48980083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14995"
                           xFract="0.35636008"
                           y3="2.83024"
                           yFract="0.32019066"
                           z3="5.64774"
                           zFract="0.68254539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12146"
                           xFract="0.46626894"
                           y3="4.50698"
                           yFract="0.50988358"
                           z3="6.81983"
                           zFract="0.82419578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6775"
                           xFract="0.30291088"
                           y3="6.01063"
                           yFract="0.67999448"
                           z3="8.08264"
                           zFract="0.97680995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40162"
                           xFract="0.49796399"
                           y3="7.26786"
                           yFract="0.8222274"
                           z3="1.52932"
                           zFract="0.18482266"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60871"
                           xFract="0.29512853"
                           y3="6.00632"
                           yFract="0.67950688"
                           z3="2.5925"
                           zFract="0.31331097"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62317"
                           xFract="0.52302838"
                           y3="7.21601"
                           yFract="0.81636151"
                           z3="4.22772"
                           zFract="0.51093194"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.58611"
                           xFract="0.29257175"
                           y3="6.24501"
                           yFract="0.70651036"
                           z3="5.45465"
                           zFract="0.65920991"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.52809"
                           xFract="0.51227179"
                           y3="7.24038"
                           yFract="0.81911854"
                           z3="6.86884"
                           zFract="0.83011878"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88818"
                           xFract="0.66614147"
                           y3="8.76323"
                           yFract="0.99140157"
                           z3="8.27227"
                           zFract="0.99972727"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.22293"
                           xFract="0.81714438"
                           y3="1.42981"
                           yFract="0.16175724"
                           z3="1.56626"
                           zFract="0.18928696"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7939"
                           xFract="0.65547539"
                           y3="8.75745"
                           yFract="0.99074767"
                           z3="2.6381"
                           zFract="0.31882186"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.3532"
                           xFract="0.83188209"
                           y3="1.58657"
                           yFract="0.17949181"
                           z3="3.98823"
                           zFract="0.4819889"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.00327"
                           xFract="0.67916183"
                           y3="0.07379"
                           yFract="0.00834801"
                           z3="5.61165"
                           zFract="0.67818381"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.0012"
                           xFract="0.79205963"
                           y3="1.59248"
                           yFract="0.18016042"
                           z3="6.89055"
                           zFract="0.8327425"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.78245"
                           xFract="0.65418003"
                           y3="3.05301"
                           yFract="0.34539307"
                           z3="0.18221"
                           zFract="0.02202059"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44145"
                           xFract="0.84186598"
                           y3="4.4252"
                           yFract="0.50063164"
                           z3="1.34634"
                           zFract="0.162709"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84882"
                           xFract="0.6616886"
                           y3="3.20797"
                           yFract="0.362924"
                           z3="2.96823"
                           zFract="0.35871901"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59147"
                           xFract="0.85883804"
                           y3="4.25692"
                           yFract="0.48159379"
                           z3="4.18537"
                           zFract="0.50581383"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87164"
                           xFract="0.66427027"
                           y3="3.05886"
                           yFract="0.34605489"
                           z3="5.31647"
                           zFract="0.64251047"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.53324"
                           xFract="0.85225037"
                           y3="4.25843"
                           yFract="0.48176462"
                           z3="7.17808"
                           zFract="0.86749131"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77673"
                           xFract="0.65353291"
                           y3="5.66769"
                           yFract="0.641197"
                           z3="0.04087"
                           zFract="0.00493926"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.33883"
                           xFract="0.83025638"
                           y3="7.21695"
                           yFract="0.81646785"
                           z3="1.13136"
                           zFract="0.13672806"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.97996"
                           xFract="0.67652472"
                           y3="5.7333"
                           yFract="0.64861959"
                           z3="2.75984"
                           zFract="0.33353449"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.36977"
                           xFract="0.83375668"
                           y3="7.2185"
                           yFract="0.81664321"
                           z3="4.19101"
                           zFract="0.50649544"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00966"
                           xFract="0.67988474"
                           y3="5.49679"
                           yFract="0.62186274"
                           z3="5.79191"
                           zFract="0.69996874"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.20513"
                           xFract="0.81513063"
                           y3="7.3141"
                           yFract="0.82745863"
                           z3="6.78008"
                           zFract="0.81939188"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s4;s2;s7;s2s3s4s7s8;s4s9;s5;s10;s12;;s8s14;s14s15;s10s12s13;s13s17;s18;s2;s2s20;s21;s16s18;s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s12s29;s12s13s18s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s31s34;s19s23s31s34s35;s19s36;;s32s34;s5s11s22s38;s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s40s45;s22s24s40s42s45s46;s11;s26s32s43s44;s39s49;s26s28s32s34s44s45s46s50;s51;s30s36s46s47s48;s36s37s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.976">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.53497"
                           xFract="0.96557807"
                           y3="0.43286"
                           yFract="0.04897031"
                           z3="8.26548"
                           zFract="0.99890668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.84446"
                           xFract="0.20866741"
                           y3="1.46004"
                           yFract="0.16517722"
                           z3="1.41423"
                           zFract="0.1709137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02602"
                           xFract="0.00294369"
                           y3="0.29443"
                           yFract="0.03330945"
                           z3="2.45696"
                           zFract="0.29693058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39892"
                           xFract="0.15826259"
                           y3="1.49653"
                           yFract="0.1693054"
                           z3="4.30795"
                           zFract="0.52062797"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.7075"
                           xFract="0.98509673"
                           y3="0.09469"
                           yFract="0.01071247"
                           z3="5.56117"
                           zFract="0.67208316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65999"
                           xFract="0.18779796"
                           y3="1.4680"
                           yFract="0.16607775"
                           z3="6.98913"
                           zFract="0.84465617"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15677"
                           xFract="0.0177357"
                           y3="2.72682"
                           yFract="0.30849055"
                           z3="0.14037"
                           zFract="0.01696411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72439"
                           xFract="0.19508366"
                           y3="4.32825"
                           yFract="0.4896635"
                           z3="1.30041"
                           zFract="0.15715823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12164"
                           xFract="0.01376137"
                           y3="2.93844"
                           yFract="0.33243154"
                           z3="2.69683"
                           zFract="0.32591955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72907"
                           xFract="0.19561312"
                           y3="4.13712"
                           yFract="0.46804058"
                           z3="4.42156"
                           zFract="0.53435806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.69399"
                           xFract="0.98356831"
                           y3="2.65062"
                           yFract="0.29986989"
                           z3="5.82758"
                           zFract="0.70427956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.48532"
                           xFract="0.16803719"
                           y3="4.19638"
                           yFract="0.47474478"
                           z3="6.95773"
                           zFract="0.84086139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1023"
                           xFract="0.0115734"
                           y3="5.9075"
                           yFract="0.66832718"
                           z3="8.10062"
                           zFract="0.97898288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29298"
                           xFract="0.14627739"
                           y3="7.50649"
                           yFract="0.84922409"
                           z3="1.17495"
                           zFract="0.14199604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12653"
                           xFract="0.01431459"
                           y3="5.79058"
                           yFract="0.65509979"
                           z3="2.59027"
                           zFract="0.31304147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.26361"
                           xFract="0.1429547"
                           y3="7.70407"
                           yFract="0.8715767"
                           z3="3.74869"
                           zFract="0.45303981"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.30861"
                           xFract="0.03491366"
                           y3="5.80235"
                           yFract="0.65643135"
                           z3="5.42682"
                           zFract="0.65584658"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.26236"
                           xFract="0.14281329"
                           y3="7.68651"
                           yFract="0.86959011"
                           z3="6.96008"
                           zFract="0.84114539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.23486"
                           xFract="0.36596612"
                           y3="8.64012"
                           yFract="0.9774739"
                           z3="8.23935"
                           zFract="0.9957488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23765"
                           xFract="0.47941374"
                           y3="1.56335"
                           yFract="0.17686488"
                           z3="1.23925"
                           zFract="0.14976687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.1647"
                           xFract="0.35802878"
                           y3="0.0554"
                           yFract="0.00626751"
                           z3="2.79028"
                           zFract="0.33721325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.75486"
                           xFract="0.53792673"
                           y3="1.44136"
                           yFract="0.16306391"
                           z3="4.23485"
                           zFract="0.51179362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90963"
                           xFract="0.32917221"
                           y3="8.7271"
                           yFract="0.98731411"
                           z3="5.32181"
                           zFract="0.64315582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5609"
                           xFract="0.51598365"
                           y3="1.51641"
                           yFract="0.17155447"
                           z3="6.87617"
                           zFract="0.83100463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.05061"
                           xFract="0.34512155"
                           y3="2.93068"
                           yFract="0.33155364"
                           z3="0.0639"
                           zFract="0.0077225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19498"
                           xFract="0.4745864"
                           y3="4.62879"
                           yFract="0.52366418"
                           z3="1.45133"
                           zFract="0.17539734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0365"
                           xFract="0.34352526"
                           y3="2.93974"
                           yFract="0.33257861"
                           z3="2.89097"
                           zFract="0.34938192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09071"
                           xFract="0.46279013"
                           y3="4.75334"
                           yFract="0.53775477"
                           z3="4.06223"
                           zFract="0.49093201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14239"
                           xFract="0.35550481"
                           y3="2.82942"
                           yFract="0.32009789"
                           z3="5.64556"
                           zFract="0.68228193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1235"
                           xFract="0.46649973"
                           y3="4.51243"
                           yFract="0.51050015"
                           z3="6.79998"
                           zFract="0.82179685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67552"
                           xFract="0.30268688"
                           y3="6.01764"
                           yFract="0.68078754"
                           z3="8.08644"
                           zFract="0.97726919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40459"
                           xFract="0.49829999"
                           y3="7.27922"
                           yFract="0.82351258"
                           z3="1.52083"
                           zFract="0.18379662"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60322"
                           xFract="0.29450744"
                           y3="6.00775"
                           yFract="0.67966866"
                           z3="2.59367"
                           zFract="0.31345237"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62866"
                           xFract="0.52364948"
                           y3="7.21043"
                           yFract="0.81573023"
                           z3="4.22639"
                           zFract="0.51077121"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.59339"
                           xFract="0.29339535"
                           y3="6.24088"
                           yFract="0.70604312"
                           z3="5.45016"
                           zFract="0.65866728"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.51394"
                           xFract="0.51067098"
                           y3="7.22242"
                           yFract="0.81708669"
                           z3="6.86466"
                           zFract="0.82961362"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89041"
                           xFract="0.66639375"
                           y3="8.77073"
                           yFract="0.99225006"
                           z3="0.00282"
                           zFract="0.0003408"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21836"
                           xFract="0.81662737"
                           y3="1.42629"
                           yFract="0.16135901"
                           z3="1.57268"
                           zFract="0.19006284"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79111"
                           xFract="0.65515975"
                           y3="8.74665"
                           yFract="0.98952585"
                           z3="2.63473"
                           zFract="0.31841459"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.33976"
                           xFract="0.83036159"
                           y3="1.57665"
                           yFract="0.17836954"
                           z3="3.98994"
                           zFract="0.48219556"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01173"
                           xFract="0.68011893"
                           y3="0.07416"
                           yFract="0.00838987"
                           z3="5.61097"
                           zFract="0.67810163"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.01087"
                           xFract="0.79315361"
                           y3="1.57722"
                           yFract="0.17843402"
                           z3="6.90321"
                           zFract="0.83427249"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.79961"
                           xFract="0.65612137"
                           y3="3.0549"
                           yFract="0.34560689"
                           z3="0.19417"
                           zFract="0.02346599"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.44667"
                           xFract="0.84245653"
                           y3="4.42353"
                           yFract="0.50044271"
                           z3="1.34981"
                           zFract="0.16312836"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84697"
                           xFract="0.6614793"
                           y3="3.21802"
                           yFract="0.36406098"
                           z3="2.95704"
                           zFract="0.35736666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59026"
                           xFract="0.85870115"
                           y3="4.24277"
                           yFract="0.47999298"
                           z3="4.16794"
                           zFract="0.50370736"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87797"
                           xFract="0.66498639"
                           y3="3.05714"
                           yFract="0.34586031"
                           z3="5.30158"
                           zFract="0.64071097"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.52467"
                           xFract="0.85128083"
                           y3="4.25106"
                           yFract="0.48093084"
                           z3="7.17004"
                           zFract="0.86651965"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77716"
                           xFract="0.65358156"
                           y3="5.67138"
                           yFract="0.64161446"
                           z3="0.03673"
                           zFract="0.00443892"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.35722"
                           xFract="0.83233688"
                           y3="7.21964"
                           yFract="0.81677218"
                           z3="1.12434"
                           zFract="0.13587968"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="5.9892"
                           xFract="0.67757006"
                           y3="5.72501"
                           yFract="0.64768172"
                           z3="2.77634"
                           zFract="0.33552856"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.37353"
                           xFract="0.83418206"
                           y3="7.23515"
                           yFract="0.81852686"
                           z3="4.2090"
                           zFract="0.50866958"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0070"
                           xFract="0.67958381"
                           y3="5.51704"
                           yFract="0.62415367"
                           z3="5.78995"
                           zFract="0.69973187"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.18795"
                           xFract="0.81318703"
                           y3="7.31419"
                           yFract="0.82746881"
                           z3="6.78497"
                           zFract="0.81998285"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s2;s7;s2s3s4s7s8;s4s9;s5;s10;s12;;s8s14;s14s15;s10s12s13;s13s17;s18;s2;s2s20;s21;s16s18;s22;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s12s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s30s31s34;s19s23s31s34s35;s32;;s32s34s37;s5s11s22s38;s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s44;s11s40s45;s22s24s40s42s45s46;s11;s26s32s43s44;s37s39s49;s26s28s32s34s44s45s46s50;s51;s30s34s36s46s47s48;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.977">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.54795"
                           xFract="0.96704652"
                           y3="0.43545"
                           yFract="0.04926332"
                           z3="8.25678"
                           zFract="0.99785526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.85349"
                           xFract="0.209689"
                           y3="1.44324"
                           yFract="0.1632766"
                           z3="1.41254"
                           zFract="0.17070946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02778"
                           xFract="0.00314281"
                           y3="0.27821"
                           yFract="0.03147445"
                           z3="2.46858"
                           zFract="0.29833489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38792"
                           xFract="0.15701814"
                           y3="1.49873"
                           yFract="0.16955429"
                           z3="4.30805"
                           zFract="0.52064005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.69998"
                           xFract="0.98424598"
                           y3="0.10329"
                           yFract="0.0116854"
                           z3="5.56103"
                           zFract="0.67206624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66446"
                           xFract="0.18830366"
                           y3="1.45859"
                           yFract="0.16501318"
                           z3="6.99227"
                           zFract="0.84503565"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17592"
                           xFract="0.01990218"
                           y3="2.72802"
                           yFract="0.30862631"
                           z3="0.12311"
                           zFract="0.01487819"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7102"
                           xFract="0.19347831"
                           y3="4.33468"
                           yFract="0.49039094"
                           z3="1.30845"
                           zFract="0.15812989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10826"
                           xFract="0.01224767"
                           y3="2.92579"
                           yFract="0.33100042"
                           z3="2.69183"
                           zFract="0.32531528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74948"
                           xFract="0.19792214"
                           y3="4.13753"
                           yFract="0.46808697"
                           z3="4.42261"
                           zFract="0.53448495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.71325"
                           xFract="0.98574724"
                           y3="2.66408"
                           yFract="0.30139265"
                           z3="5.82163"
                           zFract="0.70356048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49261"
                           xFract="0.16886193"
                           y3="4.2007"
                           yFract="0.47523351"
                           z3="6.94082"
                           zFract="0.83881777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10187"
                           xFract="0.01152475"
                           y3="5.91354"
                           yFract="0.6690105"
                           z3="8.10227"
                           zFract="0.97918229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29341"
                           xFract="0.14632604"
                           y3="7.52296"
                           yFract="0.85108737"
                           z3="1.17065"
                           zFract="0.14147637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12258"
                           xFract="0.01386772"
                           y3="5.79945"
                           yFract="0.65610327"
                           z3="2.59627"
                           zFract="0.31376659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25855"
                           xFract="0.14238226"
                           y3="7.69006"
                           yFract="0.86999172"
                           z3="3.76027"
                           zFract="0.45443929"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.29639"
                           xFract="0.03353119"
                           y3="5.80365"
                           yFract="0.65657842"
                           z3="5.43172"
                           zFract="0.65643876"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.25513"
                           xFract="0.14199534"
                           y3="7.67933"
                           yFract="0.86877782"
                           z3="6.97668"
                           zFract="0.84315155"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.2303"
                           xFract="0.36545024"
                           y3="8.63344"
                           yFract="0.97671817"
                           z3="8.22732"
                           zFract="0.99429494"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.23889"
                           xFract="0.47955402"
                           y3="1.5637"
                           yFract="0.17690448"
                           z3="1.2504"
                           zFract="0.15111438"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.15175"
                           xFract="0.35656372"
                           y3="0.06311"
                           yFract="0.00713976"
                           z3="2.78373"
                           zFract="0.33642166"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.74808"
                           xFract="0.5371597"
                           y3="1.44226"
                           yFract="0.16316573"
                           z3="4.23011"
                           zFract="0.51122078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90237"
                           xFract="0.32835087"
                           y3="8.72735"
                           yFract="0.9873424"
                           z3="5.33319"
                           zFract="0.64453113"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.56701"
                           xFract="0.51667489"
                           y3="1.52295"
                           yFract="0.17229435"
                           z3="6.88442"
                           zFract="0.83200167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.04314"
                           xFract="0.34427646"
                           y3="2.92882"
                           yFract="0.33134321"
                           z3="0.07933"
                           zFract="0.00958726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18425"
                           xFract="0.47337249"
                           y3="4.64492"
                           yFract="0.525489"
                           z3="1.44282"
                           zFract="0.17436889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.04336"
                           xFract="0.34430135"
                           y3="2.92893"
                           yFract="0.33135565"
                           z3="2.88579"
                           zFract="0.3487559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08589"
                           xFract="0.46224483"
                           y3="4.75315"
                           yFract="0.53773328"
                           z3="4.07251"
                           zFract="0.49217438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13466"
                           xFract="0.3546303"
                           y3="2.82758"
                           yFract="0.31988973"
                           z3="5.64205"
                           zFract="0.68185773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12613"
                           xFract="0.46679726"
                           y3="4.51858"
                           yFract="0.51119591"
                           z3="6.7808"
                           zFract="0.8194789"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6744"
                           xFract="0.30256017"
                           y3="6.02498"
                           yFract="0.68161793"
                           z3="8.0906"
                           zFract="0.97777194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.40776"
                           xFract="0.49865862"
                           y3="7.28905"
                           yFract="0.82462467"
                           z3="1.51158"
                           zFract="0.18267873"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59822"
                           xFract="0.29394178"
                           y3="6.0102"
                           yFract="0.67994583"
                           z3="2.59628"
                           zFract="0.3137678"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63399"
                           xFract="0.52425247"
                           y3="7.20507"
                           yFract="0.81512385"
                           z3="4.22518"
                           zFract="0.51062498"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.60183"
                           xFract="0.29435018"
                           y3="6.23662"
                           yFract="0.70556118"
                           z3="5.44575"
                           zFract="0.65813432"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.49998"
                           xFract="0.50909165"
                           y3="7.20432"
                           yFract="0.815039"
                           z3="6.85969"
                           zFract="0.82901298"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89197"
                           xFract="0.66657024"
                           y3="8.77835"
                           yFract="0.99311213"
                           z3="0.00841"
                           zFract="0.00101637"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.21149"
                           xFract="0.81585015"
                           y3="1.42556"
                           yFract="0.16127643"
                           z3="1.57789"
                           zFract="0.19069248"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78907"
                           xFract="0.65492896"
                           y3="8.73582"
                           yFract="0.98830063"
                           z3="2.63221"
                           zFract="0.31811004"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.32661"
                           xFract="0.82887391"
                           y3="1.56606"
                           yFract="0.17717147"
                           z3="3.99228"
                           zFract="0.48247835"/>
                     <atom elementType="Cu"
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                           x3="6.01948"
                           xFract="0.6809957"
                           y3="0.07279"
                           yFract="0.00823488"
                           z3="5.60865"
                           zFract="0.67782125"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.02098"
                           xFract="0.79429738"
                           y3="1.56327"
                           yFract="0.17685583"
                           z3="6.91713"
                           zFract="0.83595476"/>
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                           id="a43"
                           x3="5.8163"
                           xFract="0.65800954"
                           y3="3.05711"
                           yFract="0.34585691"
                           z3="0.20581"
                           zFract="0.02487272"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45229"
                           xFract="0.84309233"
                           y3="4.42145"
                           yFract="0.5002074"
                           z3="1.35343"
                           zFract="0.16356585"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84414"
                           xFract="0.66115914"
                           y3="3.22782"
                           yFract="0.36516967"
                           z3="2.94365"
                           zFract="0.35574845"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.58994"
                           xFract="0.85866495"
                           y3="4.23005"
                           yFract="0.47855394"
                           z3="4.15095"
                           zFract="0.50165407"/>
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                           xFract="0.66568215"
                           y3="3.05689"
                           yFract="0.34583202"
                           z3="5.28917"
                           zFract="0.63921118"/>
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                           id="a48"
                           x3="7.51585"
                           xFract="0.850283"
                           y3="4.2437"
                           yFract="0.48009819"
                           z3="7.1611"
                           zFract="0.86543923"/>
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                           x3="5.77797"
                           xFract="0.65367319"
                           y3="5.67556"
                           yFract="0.64208735"
                           z3="0.03232"
                           zFract="0.00390596"/>
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                           x3="7.3759"
                           xFract="0.83445018"
                           y3="7.22261"
                           yFract="0.81710818"
                           z3="1.11846"
                           zFract="0.13516906"/>
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                           id="a51"
                           x3="5.99874"
                           xFract="0.67864934"
                           y3="5.71734"
                           yFract="0.646814"
                           z3="2.79287"
                           zFract="0.33752625"/>
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                           id="a52"
                           x3="7.37748"
                           xFract="0.83462893"
                           y3="7.25179"
                           yFract="0.82040937"
                           z3="4.22651"
                           zFract="0.51078571"/>
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                           id="a53"
                           x3="6.00449"
                           xFract="0.67929985"
                           y3="5.53761"
                           yFract="0.62648079"
                           z3="5.78625"
                           zFract="0.69928471"/>
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                           x3="7.17242"
                           xFract="0.81143009"
                           y3="7.31359"
                           yFract="0.82740093"
                           z3="6.79077"
                           zFract="0.8206838"/>
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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                  </formula>
               </molecule>
               <molecule id="calculation.position.978">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
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                           x3="8.56201"
                           xFract="0.96863716"
                           y3="0.43559"
                           yFract="0.04927916"
                           z3="8.2476"
                           zFract="0.99674583"/>
                     <atom elementType="Cu"
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                           x3="1.86064"
                           xFract="0.21049789"
                           y3="1.42595"
                           yFract="0.16132055"
                           z3="1.41053"
                           zFract="0.17046655"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02962"
                           xFract="0.00335097"
                           y3="0.26132"
                           yFract="0.02956365"
                           z3="2.4812"
                           zFract="0.29986005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37749"
                           xFract="0.15583817"
                           y3="1.50099"
                           yFract="0.16980997"
                           z3="4.30729"
                           zFract="0.5205482"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6920"
                           xFract="0.98334318"
                           y3="0.1119"
                           yFract="0.01265947"
                           z3="5.56068"
                           zFract="0.67202394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66907"
                           xFract="0.1888252"
                           y3="1.44804"
                           yFract="0.16381963"
                           z3="6.99508"
                           zFract="0.84537524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19421"
                           xFract="0.02197136"
                           y3="2.73018"
                           yFract="0.30887067"
                           z3="0.10649"
                           zFract="0.01286962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69414"
                           xFract="0.19166141"
                           y3="4.34084"
                           yFract="0.49108783"
                           z3="1.31647"
                           zFract="0.15909913"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09571"
                           xFract="0.01082786"
                           y3="2.91312"
                           yFract="0.32956704"
                           z3="2.68663"
                           zFract="0.32468685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76746"
                           xFract="0.19995625"
                           y3="4.13883"
                           yFract="0.46823404"
                           z3="4.42263"
                           zFract="0.53448737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.7332"
                           xFract="0.98800422"
                           y3="2.67831"
                           yFract="0.30300252"
                           z3="5.81452"
                           zFract="0.70270122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.49982"
                           xFract="0.16967761"
                           y3="4.20526"
                           yFract="0.4757494"
                           z3="6.92364"
                           zFract="0.83674152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10128"
                           xFract="0.01145801"
                           y3="5.91887"
                           yFract="0.66961349"
                           z3="8.10418"
                           zFract="0.97941312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.2940"
                           xFract="0.14639278"
                           y3="7.54014"
                           yFract="0.85303098"
                           z3="1.16682"
                           zFract="0.1410135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11831"
                           xFract="0.01338464"
                           y3="5.80834"
                           yFract="0.65710901"
                           z3="2.60305"
                           zFract="0.31458597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.25355"
                           xFract="0.1418166"
                           y3="7.67529"
                           yFract="0.86832077"
                           z3="3.77331"
                           zFract="0.45601521"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.28247"
                           xFract="0.03195639"
                           y3="5.80544"
                           yFract="0.65678093"
                           z3="5.4368"
                           zFract="0.65705269"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2482"
                           xFract="0.14121134"
                           y3="7.67248"
                           yFract="0.86800286"
                           z3="6.99275"
                           zFract="0.84509366"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.22475"
                           xFract="0.36482236"
                           y3="8.62748"
                           yFract="0.97604391"
                           z3="8.21508"
                           zFract="0.9928157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.24337"
                           xFract="0.48006086"
                           y3="1.56237"
                           yFract="0.17675401"
                           z3="1.26321"
                           zFract="0.15266251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.13883"
                           xFract="0.35510206"
                           y3="0.0702"
                           yFract="0.00794187"
                           z3="2.77823"
                           zFract="0.33575697"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.73912"
                           xFract="0.53614604"
                           y3="1.44229"
                           yFract="0.16316913"
                           z3="4.22414"
                           zFract="0.51049929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89591"
                           xFract="0.32762004"
                           y3="8.72791"
                           yFract="0.98740575"
                           z3="5.34525"
                           zFract="0.64598861"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.5727"
                           xFract="0.51731861"
                           y3="1.52893"
                           yFract="0.17297088"
                           z3="6.89321"
                           zFract="0.83306396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.0357"
                           xFract="0.34343476"
                           y3="2.92845"
                           yFract="0.33130135"
                           z3="0.09225"
                           zFract="0.01114867"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1740"
                           xFract="0.47221289"
                           y3="4.66038"
                           yFract="0.52723802"
                           z3="1.43441"
                           zFract="0.17335251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.05062"
                           xFract="0.34512269"
                           y3="2.91745"
                           yFract="0.3300569"
                           z3="2.88075"
                           zFract="0.3481468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08217"
                           xFract="0.46182398"
                           y3="4.75273"
                           yFract="0.53768576"
                           z3="4.08352"
                           zFract="0.49350497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12698"
                           xFract="0.35376144"
                           y3="2.82453"
                           yFract="0.31954468"
                           z3="5.63738"
                           zFract="0.68129335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.12926"
                           xFract="0.46715137"
                           y3="4.52529"
                           yFract="0.51195502"
                           z3="6.76242"
                           zFract="0.81725762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67412"
                           xFract="0.30252849"
                           y3="6.03247"
                           yFract="0.68246528"
                           z3="8.0951"
                           zFract="0.97831578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41103"
                           xFract="0.49902856"
                           y3="7.29725"
                           yFract="0.82555235"
                           z3="1.50162"
                           zFract="0.18147503"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59374"
                           xFract="0.29343495"
                           y3="6.01371"
                           yFract="0.68034293"
                           z3="2.60029"
                           zFract="0.31425242"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63908"
                           xFract="0.52482831"
                           y3="7.20001"
                           yFract="0.8145514"
                           z3="4.22408"
                           zFract="0.51049204"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.61119"
                           xFract="0.2954091"
                           y3="6.23232"
                           yFract="0.70507471"
                           z3="5.44146"
                           zFract="0.65761586"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.48632"
                           xFract="0.50754627"
                           y3="7.18631"
                           yFract="0.81300149"
                           z3="6.85398"
                           zFract="0.82832291"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89279"
                           xFract="0.66666301"
                           y3="8.78596"
                           yFract="0.99397306"
                           z3="0.01449"
                           zFract="0.00175116"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.20266"
                           xFract="0.8148512"
                           y3="1.42742"
                           yFract="0.16148685"
                           z3="1.58184"
                           zFract="0.19116985"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78784"
                           xFract="0.65478981"
                           y3="8.72506"
                           yFract="0.98708333"
                           z3="2.63061"
                           zFract="0.31791667"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.31382"
                           xFract="0.82742695"
                           y3="1.55488"
                           yFract="0.17590666"
                           z3="3.99519"
                           zFract="0.48283003"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.02634"
                           xFract="0.68177178"
                           y3="0.06985"
                           yFract="0.00790227"
                           z3="5.60474"
                           zFract="0.67734871"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.03156"
                           xFract="0.79549432"
                           y3="1.55092"
                           yFract="0.17545865"
                           z3="6.93201"
                           zFract="0.83775305"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.83238"
                           xFract="0.65982871"
                           y3="3.05958"
                           yFract="0.34613635"
                           z3="0.21707"
                           zFract="0.02623352"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.45835"
                           xFract="0.84377791"
                           y3="4.41903"
                           yFract="0.49993362"
                           z3="1.35708"
                           zFract="0.16400696"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.84025"
                           xFract="0.66071905"
                           y3="3.23722"
                           yFract="0.36623311"
                           z3="2.92814"
                           zFract="0.35387402"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59058"
                           xFract="0.85873736"
                           y3="4.21885"
                           yFract="0.47728686"
                           z3="4.13453"
                           zFract="0.49966967"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89006"
                           xFract="0.66635416"
                           y3="3.05806"
                           yFract="0.34596439"
                           z3="5.27937"
                           zFract="0.63802683"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.50686"
                           xFract="0.84926595"
                           y3="4.23645"
                           yFract="0.47927798"
                           z3="7.15135"
                           zFract="0.86426092"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.77922"
                           xFract="0.65381461"
                           y3="5.68017"
                           yFract="0.64260889"
                           z3="0.02771"
                           zFract="0.00334883"/>
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                           id="a50"
                           x3="7.3947"
                           xFract="0.83657706"
                           y3="7.22589"
                           yFract="0.81747925"
                           z3="1.11378"
                           zFract="0.13460347"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.00852"
                           xFract="0.67975577"
                           y3="5.71041"
                           yFract="0.64603"
                           z3="2.8093"
                           zFract="0.33951187"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.38158"
                           xFract="0.83509277"
                           y3="7.26833"
                           yFract="0.82228057"
                           z3="4.24342"
                           zFract="0.51282933"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0022"
                           xFract="0.67904078"
                           y3="5.55827"
                           yFract="0.6288181"
                           z3="5.78073"
                           zFract="0.6986176"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15867"
                           xFract="0.80987452"
                           y3="7.31236"
                           yFract="0.82726178"
                           z3="6.79756"
                           zFract="0.82150439"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a34" order="S"/>
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                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.979">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="8.57706"
                           xFract="0.97033979"
                           y3="0.43335"
                           yFract="0.04902574"
                           z3="8.23826"
                           zFract="0.99561707"/>
                     <atom elementType="Cu"
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                           x3="1.86568"
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                           y3="1.40831"
                           yFract="0.1593249"
                           z3="1.40813"
                           zFract="0.1701765"/>
                     <atom elementType="Cu"
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                           x3="0.03128"
                           xFract="0.00353877"
                           y3="0.24403"
                           yFract="0.0276076"
                           z3="2.49463"
                           zFract="0.30148311"/>
                     <atom elementType="Cu"
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                           x3="1.36774"
                           xFract="0.15473514"
                           y3="1.50323"
                           yFract="0.17006339"
                           z3="4.30564"
                           zFract="0.5203488"/>
                     <atom elementType="Cu"
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                           x3="8.68367"
                           xFract="0.98240079"
                           y3="0.12043"
                           yFract="0.01362448"
                           z3="5.56025"
                           zFract="0.67197197"/>
                     <atom elementType="Cu"
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                           x3="1.67387"
                           xFract="0.18936823"
                           y3="1.43641"
                           yFract="0.16250391"
                           z3="6.9975"
                           zFract="0.84566771"/>
                     <atom elementType="Cu"
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                           x3="0.21156"
                           xFract="0.0239342"
                           y3="2.7333"
                           yFract="0.30922364"
                           z3="0.09062"
                           zFract="0.01095168"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67632"
                           xFract="0.1896454"
                           y3="4.34671"
                           yFract="0.49175191"
                           z3="1.32443"
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                     <atom elementType="Cu"
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                           x3="0.08411"
                           xFract="0.00951553"
                           y3="2.90039"
                           yFract="0.32812687"
                           z3="2.68121"
                           zFract="0.32403183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78277"
                           xFract="0.2016883"
                           y3="4.14111"
                           yFract="0.46849198"
                           z3="4.42148"
                           zFract="0.53434839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.75356"
                           xFract="0.99030759"
                           y3="2.69315"
                           yFract="0.3046814"
                           z3="5.80636"
                           zFract="0.70171506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.50698"
                           xFract="0.17048763"
                           y3="4.21015"
                           yFract="0.47630261"
                           z3="6.90639"
                           zFract="0.8346568"/>
                     <atom elementType="Cu"
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                           xFract="0.0113675"
                           y3="5.92328"
                           yFract="0.6701124"
                           z3="8.10631"
                           zFract="0.97967054"/>
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                           xFract="0.14648216"
                           y3="7.55787"
                           yFract="0.85503681"
                           z3="1.16358"
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                           x3="0.11372"
                           xFract="0.01286537"
                           y3="5.81725"
                           yFract="0.65811702"
                           z3="2.61057"
                           zFract="0.31549478"/>
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                           y3="7.65987"
                           yFract="0.86657627"
                           z3="3.7878"
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                           y3="5.80765"
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                           xFract="0.14046127"
                           y3="7.66605"
                           yFract="0.86727543"
                           z3="7.00796"
                           zFract="0.84693183"/>
                     <atom elementType="Cu"
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                           xFract="0.36409831"
                           y3="8.62235"
                           yFract="0.97546354"
                           z3="8.20269"
                           zFract="0.99131833"/>
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                           xFract="0.48093537"
                           y3="1.5594"
                           yFract="0.17641801"
                           z3="1.27743"
                           zFract="0.15438104"/>
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                           xFract="0.35365736"
                           y3="0.07643"
                           yFract="0.00864668"
                           z3="2.77395"
                           zFract="0.33523972"/>
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                           x3="4.72811"
                           xFract="0.53490045"
                           y3="1.44145"
                           yFract="0.16307409"
                           z3="4.21702"
                           zFract="0.50963882"/>
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                           id="a23"
                           x3="2.89028"
                           xFract="0.3269831"
                           y3="8.72876"
                           yFract="0.98750191"
                           z3="5.35789"
                           zFract="0.64751619"/>
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                           xFract="0.51791482"
                           y3="1.53442"
                           yFract="0.17359197"
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                           zFract="0.83418064"/>
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                           y3="2.92963"
                           yFract="0.33143485"
                           z3="0.10261"
                           zFract="0.01240071"/>
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                           xFract="0.47111551"
                           y3="4.67512"
                           yFract="0.52890559"
                           z3="1.42614"
                           zFract="0.17235306"/>
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                           xFract="0.34598136"
                           y3="2.90548"
                           yFract="0.32870271"
                           z3="2.87587"
                           zFract="0.34755704"/>
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                           xFract="0.46154115"
                           y3="4.75205"
                           yFract="0.53760883"
                           z3="4.0951"
                           zFract="0.49490444"/>
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                           yFract="0.31904803"
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                           zFract="0.68061416"/>
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                           xFract="0.46755298"
                           y3="4.53243"
                           yFract="0.51276279"
                           z3="6.74501"
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                           yFract="0.68331377"
                           z3="8.09997"
                           zFract="0.97890433"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;s2;s7;s2s3s4s7s8;s4;s5;s10;s12;;s8s14;s14s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s26s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s30s31s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s11s22s38;s5s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s11s40s45;s22s24s40s42s45s46;s11;s26s32s43s44;s37s39s49;s26s28s32s34s44s45s46s50;s51;s28s30s34s36s46s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.980">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.59297"
                           xFract="0.97213972"
                           y3="0.42885"
                           yFract="0.04851665"
                           z3="8.22906"
                           zFract="0.99450522"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.86847"
                           xFract="0.21138371"
                           y3="1.3905"
                           yFract="0.15731002"
                           z3="1.40525"
                           zFract="0.16982845"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03251"
                           xFract="0.00367792"
                           y3="0.2266"
                           yFract="0.02563571"
                           z3="2.50871"
                           zFract="0.30318471"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35877"
                           xFract="0.15372034"
                           y3="1.5054"
                           yFract="0.17030888"
                           z3="4.30306"
                           zFract="0.520037"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.67514"
                           xFract="0.98143578"
                           y3="0.12882"
                           yFract="0.01457366"
                           z3="5.55985"
                           zFract="0.67192363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67889"
                           xFract="0.18993615"
                           y3="1.42382"
                           yFract="0.16107958"
                           z3="6.99947"
                           zFract="0.84590579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22789"
                           xFract="0.02578165"
                           y3="2.73735"
                           yFract="0.30968183"
                           z3="0.07561"
                           zFract="0.00913768"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65691"
                           xFract="0.18744951"
                           y3="4.35225"
                           yFract="0.49237867"
                           z3="1.33229"
                           zFract="0.16101102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07354"
                           xFract="0.00831973"
                           y3="2.88756"
                           yFract="0.32667538"
                           z3="2.67555"
                           zFract="0.3233478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7952"
                           xFract="0.20309453"
                           y3="4.14442"
                           yFract="0.46886645"
                           z3="4.41905"
                           zFract="0.53405472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.77405"
                           xFract="0.99262566"
                           y3="2.70845"
                           yFract="0.30641232"
                           z3="5.79724"
                           zFract="0.70061288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.51412"
                           xFract="0.1712954"
                           y3="4.21545"
                           yFract="0.47690221"
                           z3="6.88927"
                           zFract="0.8325878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09947"
                           xFract="0.01125324"
                           y3="5.92657"
                           yFract="0.67048461"
                           z3="8.10862"
                           zFract="0.97994971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29581"
                           xFract="0.14659755"
                           y3="7.57596"
                           yFract="0.85708337"
                           z3="1.16103"
                           zFract="0.14031377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10881"
                           xFract="0.01230989"
                           y3="5.82616"
                           yFract="0.65912502"
                           z3="2.61878"
                           zFract="0.31648698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.24403"
                           xFract="0.14073958"
                           y3="7.64393"
                           yFract="0.86477295"
                           z3="3.80375"
                           zFract="0.45969397"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.25036"
                           xFract="0.02832372"
                           y3="5.81021"
                           yFract="0.65732057"
                           z3="5.44734"
                           zFract="0.65832648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.23522"
                           xFract="0.13974289"
                           y3="7.66013"
                           yFract="0.86660568"
                           z3="7.02201"
                           zFract="0.84862981"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.21126"
                           xFract="0.36329621"
                           y3="8.61815"
                           yFract="0.97498839"
                           z3="8.1902"
                           zFract="0.98980888"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.26198"
                           xFract="0.48216624"
                           y3="1.55487"
                           yFract="0.17590552"
                           z3="1.29279"
                           zFract="0.15623734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.11353"
                           xFract="0.35223982"
                           y3="0.08157"
                           yFract="0.00922818"
                           z3="2.77109"
                           zFract="0.33489408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.71526"
                           xFract="0.53344671"
                           y3="1.4398"
                           yFract="0.16288743"
                           z3="4.20889"
                           zFract="0.50865628"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88548"
                           xFract="0.32644007"
                           y3="8.72989"
                           yFract="0.98762975"
                           z3="5.37101"
                           zFract="0.64910178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58282"
                           xFract="0.51846351"
                           y3="1.53947"
                           yFract="0.17416329"
                           z3="6.91204"
                           zFract="0.83533962"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.02115"
                           xFract="0.34178869"
                           y3="2.93231"
                           yFract="0.33173804"
                           z3="0.11047"
                           zFract="0.01335061"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.15519"
                           xFract="0.47008488"
                           y3="4.68911"
                           yFract="0.53048831"
                           z3="1.41809"
                           zFract="0.1713802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.06603"
                           xFract="0.34686605"
                           y3="2.8932"
                           yFract="0.32731345"
                           z3="2.87119"
                           zFract="0.34699145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07847"
                           xFract="0.46140539"
                           y3="4.75106"
                           yFract="0.53749683"
                           z3="4.10704"
                           zFract="0.49634742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11247"
                           xFract="0.3521199"
                           y3="2.81429"
                           yFract="0.3183862"
                           z3="5.62536"
                           zFract="0.6798407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.13671"
                           xFract="0.4679942"
                           y3="4.53984"
                           yFract="0.51360109"
                           z3="6.72866"
                           zFract="0.81317763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67591"
                           xFract="0.302731"
                           y3="6.0473"
                           yFract="0.68414303"
                           z3="8.1052"
                           zFract="0.97953639"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.41754"
                           xFract="0.49976505"
                           y3="7.30845"
                           yFract="0.82681943"
                           z3="1.47992"
                           zFract="0.17885253"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58658"
                           xFract="0.29262492"
                           y3="6.02395"
                           yFract="0.6815014"
                           z3="2.61229"
                           zFract="0.31570265"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64829"
                           xFract="0.52587026"
                           y3="7.1911"
                           yFract="0.81354339"
                           z3="4.22218"
                           zFract="0.51026242"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.63159"
                           xFract="0.29771699"
                           y3="6.22386"
                           yFract="0.70411761"
                           z3="5.43344"
                           zFract="0.65664662"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.46032"
                           xFract="0.50460484"
                           y3="7.15131"
                           yFract="0.80904187"
                           z3="6.84061"
                           zFract="0.82670711"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89204"
                           xFract="0.66657816"
                           y3="8.80064"
                           yFract="0.99563384"
                           z3="0.02805"
                           zFract="0.00338992"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.18055"
                           xFract="0.81234985"
                           y3="1.43781"
                           yFract="0.16266229"
                           z3="1.58593"
                           zFract="0.19166414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78795"
                           xFract="0.65480225"
                           y3="8.70401"
                           yFract="0.9847019"
                           z3="2.63039"
                           zFract="0.31789009"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.28954"
                           xFract="0.8246801"
                           y3="1.53108"
                           yFract="0.17321411"
                           z3="4.00245"
                           zFract="0.48370743"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03671"
                           xFract="0.68294496"
                           y3="0.06007"
                           yFract="0.00679584"
                           z3="5.59247"
                           zFract="0.67586585"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.05398"
                           xFract="0.79803073"
                           y3="1.53198"
                           yFract="0.17331593"
                           z3="6.96338"
                           zFract="0.84154421"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86195"
                           xFract="0.66317402"
                           y3="3.06509"
                           yFract="0.3467597"
                           z3="0.23831"
                           zFract="0.02880044"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47189"
                           xFract="0.84530972"
                           y3="4.4136"
                           yFract="0.49931931"
                           z3="1.36415"
                           zFract="0.16486139"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.82915"
                           xFract="0.65946329"
                           y3="3.25432"
                           yFract="0.36816767"
                           z3="2.8914"
                           zFract="0.34943388"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59483"
                           xFract="0.85921817"
                           y3="4.20126"
                           yFract="0.47529687"
                           z3="4.10389"
                           zFract="0.49596674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90104"
                           xFract="0.66759635"
                           y3="3.06428"
                           yFract="0.34666807"
                           z3="5.26761"
                           zFract="0.6366056"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.48863"
                           xFract="0.84720355"
                           y3="4.22263"
                           yFract="0.4777145"
                           z3="7.12967"
                           zFract="0.86164083"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78317"
                           xFract="0.65426148"
                           y3="5.69041"
                           yFract="0.64376736"
                           z3="0.01826"
                           zFract="0.00220677"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.43198"
                           xFract="0.84079462"
                           y3="7.23347"
                           yFract="0.81833679"
                           z3="1.10806"
                           zFract="0.13391219"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.02863"
                           xFract="0.68203086"
                           y3="5.69916"
                           yFract="0.64475726"
                           z3="2.84143"
                           zFract="0.34339487"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39013"
                           xFract="0.83606005"
                           y3="7.30072"
                           yFract="0.82594492"
                           z3="4.27485"
                           zFract="0.51662774"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99858"
                           xFract="0.67863124"
                           y3="5.59885"
                           yFract="0.63340899"
                           z3="5.76399"
                           zFract="0.69659453"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.13695"
                           xFract="0.80741729"
                           y3="7.30835"
                           yFract="0.82680812"
                           z3="6.81425"
                           zFract="0.82352142"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
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                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;s4;s5;s10;s12;;s8s14;s14s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s30s31s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s11s22s38;s5s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s11s40s45;s22s24s40s42s45s46;s11;s26s32s43s44;s37s39s49;s26s28s32s34s44s45s46;s51;s28s30s34s36s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.981">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.6096"
                           xFract="0.97402111"
                           y3="0.42225"
                           yFract="0.04776998"
                           z3="8.22031"
                           zFract="0.99344776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.86892"
                           xFract="0.21143462"
                           y3="1.37272"
                           yFract="0.15529853"
                           z3="1.40177"
                           zFract="0.16940788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03306"
                           xFract="0.00374014"
                           y3="0.20929"
                           yFract="0.02367739"
                           z3="2.52329"
                           zFract="0.30494675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35068"
                           xFract="0.1528051"
                           y3="1.50741"
                           yFract="0.17053628"
                           z3="4.29954"
                           zFract="0.51961159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.66654"
                           xFract="0.98046284"
                           y3="0.13702"
                           yFract="0.01550134"
                           z3="5.55959"
                           zFract="0.67189221"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68412"
                           xFract="0.19052783"
                           y3="1.41038"
                           yFract="0.15955908"
                           z3="7.00094"
                           zFract="0.84608344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.24311"
                           xFract="0.02750352"
                           y3="2.74229"
                           yFract="0.3102407"
                           z3="0.06153"
                           zFract="0.00743607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63611"
                           xFract="0.18509637"
                           y3="4.35747"
                           yFract="0.49296921"
                           z3="1.34003"
                           zFract="0.16194642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06409"
                           xFract="0.00725063"
                           y3="2.87459"
                           yFract="0.32520806"
                           z3="2.66962"
                           zFract="0.32263114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80461"
                           xFract="0.2041591"
                           y3="4.14879"
                           yFract="0.46936083"
                           z3="4.41522"
                           zFract="0.53359185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.79441"
                           xFract="0.99492903"
                           y3="2.72405"
                           yFract="0.30817717"
                           z3="5.78725"
                           zFract="0.69940556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52129"
                           xFract="0.17210655"
                           y3="4.22123"
                           yFract="0.47755611"
                           z3="6.87247"
                           zFract="0.83055748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09823"
                           xFract="0.01111295"
                           y3="5.92854"
                           yFract="0.67070748"
                           z3="8.11108"
                           zFract="0.98024701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29709"
                           xFract="0.14674236"
                           y3="7.59421"
                           yFract="0.85914802"
                           z3="1.15928"
                           zFract="0.14010227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10358"
                           xFract="0.01171821"
                           y3="5.83505"
                           yFract="0.66013077"
                           z3="2.62762"
                           zFract="0.31755532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.23967"
                           xFract="0.14024632"
                           y3="7.6276"
                           yFract="0.8629255"
                           z3="3.82116"
                           zFract="0.46179802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.23258"
                           xFract="0.02631224"
                           y3="5.81305"
                           yFract="0.65764186"
                           z3="5.45275"
                           zFract="0.65898029"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.22916"
                           xFract="0.13905731"
                           y3="7.65475"
                           yFract="0.86599703"
                           z3="7.0346"
                           zFract="0.85015135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.20365"
                           xFract="0.36243527"
                           y3="8.61494"
                           yFract="0.97462523"
                           z3="8.17768"
                           zFract="0.9882958"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.27583"
                           xFract="0.48373312"
                           y3="1.54892"
                           yFract="0.17523239"
                           z3="1.30898"
                           zFract="0.15819394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.10135"
                           xFract="0.35086187"
                           y3="0.08542"
                           yFract="0.00966373"
                           z3="2.76981"
                           zFract="0.33473939"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.70078"
                           xFract="0.53180856"
                           y3="1.43741"
                           yFract="0.16261704"
                           z3="4.19988"
                           zFract="0.5075674"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8815"
                           xFract="0.3259898"
                           y3="8.73125"
                           yFract="0.98778361"
                           z3="5.38446"
                           zFract="0.65072725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.58726"
                           xFract="0.51896581"
                           y3="1.54413"
                           yFract="0.17469049"
                           z3="6.92187"
                           zFract="0.83652761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.01422"
                           xFract="0.34100468"
                           y3="2.93638"
                           yFract="0.33219849"
                           z3="0.11595"
                           zFract="0.01401289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.14671"
                           xFract="0.46912552"
                           y3="4.70229"
                           yFract="0.53197938"
                           z3="1.41032"
                           zFract="0.17044117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.07395"
                           xFract="0.34776205"
                           y3="2.8808"
                           yFract="0.32591061"
                           z3="2.86674"
                           zFract="0.34645365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07867"
                           xFract="0.46142802"
                           y3="4.74972"
                           yFract="0.53734523"
                           z3="4.11916"
                           zFract="0.49781216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10596"
                           xFract="0.35138341"
                           y3="2.80692"
                           yFract="0.31755242"
                           z3="5.61835"
                           zFract="0.67899352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14089"
                           xFract="0.46846709"
                           y3="4.54736"
                           yFract="0.51445185"
                           z3="6.71347"
                           zFract="0.81134188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.67783"
                           xFract="0.30294821"
                           y3="6.05432"
                           yFract="0.68493722"
                           z3="8.11081"
                           zFract="0.98021438"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4206"
                           xFract="0.50011124"
                           y3="7.31139"
                           yFract="0.82715204"
                           z3="1.46831"
                           zFract="0.17744942"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58398"
                           xFract="0.29233078"
                           y3="6.03063"
                           yFract="0.68225712"
                           z3="2.6201"
                           zFract="0.31664651"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65227"
                           xFract="0.52632052"
                           y3="7.18739"
                           yFract="0.81312367"
                           z3="4.22134"
                           zFract="0.5101609"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.64207"
                           xFract="0.29890261"
                           y3="6.21985"
                           yFract="0.70366395"
                           z3="5.4298"
                           zFract="0.65620672"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.44819"
                           xFract="0.50323255"
                           y3="7.13474"
                           yFract="0.80716727"
                           z3="6.83312"
                           zFract="0.82580192"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.89045"
                           xFract="0.66639828"
                           y3="8.80744"
                           yFract="0.99640314"
                           z3="0.03544"
                           zFract="0.00428302"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.16799"
                           xFract="0.81092891"
                           y3="1.44578"
                           yFract="0.16356396"
                           z3="1.58609"
                           zFract="0.19168347"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.78939"
                           xFract="0.65496516"
                           y3="8.69382"
                           yFract="0.98354908"
                           z3="2.63185"
                           zFract="0.31806653"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.27814"
                           xFract="0.8233904"
                           y3="1.5187"
                           yFract="0.17181354"
                           z3="4.00664"
                           zFract="0.4842138"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03996"
                           xFract="0.68331264"
                           y3="0.05372"
                           yFract="0.00607745"
                           z3="5.58443"
                           zFract="0.67489419"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.06568"
                           xFract="0.79935438"
                           y3="1.52568"
                           yFract="0.1726032"
                           z3="6.97926"
                           zFract="0.84346335"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.87513"
                           xFract="0.6646651"
                           y3="3.06805"
                           yFract="0.34709458"
                           z3="0.24815"
                           zFract="0.02998963"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.47942"
                           xFract="0.8461616"
                           y3="4.41078"
                           yFract="0.49900028"
                           z3="1.36743"
                           zFract="0.16525779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.8219"
                           xFract="0.65864308"
                           y3="3.26175"
                           yFract="0.36900824"
                           z3="2.87062"
                           zFract="0.34692256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.59843"
                           xFract="0.85962544"
                           y3="4.1949"
                           yFract="0.47457735"
                           z3="4.08988"
                           zFract="0.49427359"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90593"
                           xFract="0.66814956"
                           y3="3.06909"
                           yFract="0.34721223"
                           z3="5.26552"
                           zFract="0.63635302"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47952"
                           xFract="0.84617292"
                           y3="4.21625"
                           yFract="0.47699272"
                           z3="7.1179"
                           zFract="0.86021839"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78594"
                           xFract="0.65457486"
                           y3="5.69591"
                           yFract="0.64438958"
                           z3="0.01356"
                           zFract="0.00163876"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.45011"
                           xFract="0.84284571"
                           y3="7.23784"
                           yFract="0.81883118"
                           z3="1.10707"
                           zFract="0.13379255"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.03883"
                           xFract="0.6831848"
                           y3="5.69501"
                           yFract="0.64428777"
                           z3="2.85691"
                           zFract="0.34526567"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39455"
                           xFract="0.83656009"
                           y3="7.31636"
                           yFract="0.8277143"
                           z3="4.28908"
                           zFract="0.51834747"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99739"
                           xFract="0.67849661"
                           y3="5.61832"
                           yFract="0.63561167"
                           z3="5.7527"
                           zFract="0.6952301"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.12915"
                           xFract="0.80653487"
                           y3="7.30578"
                           yFract="0.82651737"
                           z3="6.82423"
                           zFract="0.82472754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;s4;s5;s10;s12;;s8s14;s14s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s30s31s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s11s22s38;s5s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s11s45;s22s24s40s42s45s46;s11s47;s26s32s43s44;s37s39s49;s26s28s32s34s44s45s46;s39s51;s28s30s34s36s47s48s52;s36s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.982">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.62678"
                           xFract="0.97596471"
                           y3="0.41371"
                           yFract="0.04680383"
                           z3="8.21226"
                           zFract="0.9924749"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.86701"
                           xFract="0.21121854"
                           y3="1.3552"
                           yFract="0.15331646"
                           z3="1.39758"
                           zFract="0.1689015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0327"
                           xFract="0.00369942"
                           y3="0.19234"
                           yFract="0.02175981"
                           z3="2.53822"
                           zFract="0.30675108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34355"
                           xFract="0.15199847"
                           y3="1.50918"
                           yFract="0.17073652"
                           z3="4.29507"
                           zFract="0.51907138"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.6580"
                           xFract="0.97949669"
                           y3="0.14499"
                           yFract="0.01640301"
                           z3="5.55957"
                           zFract="0.67188979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68957"
                           xFract="0.1911444"
                           y3="1.39624"
                           yFract="0.1579594"
                           z3="7.00186"
                           zFract="0.84619462"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.25715"
                           xFract="0.02909189"
                           y3="2.74805"
                           yFract="0.31089234"
                           z3="0.04843"
                           zFract="0.0058529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61414"
                           xFract="0.18261086"
                           y3="4.36238"
                           yFract="0.49352469"
                           z3="1.34763"
                           zFract="0.1628649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0558"
                           xFract="0.00631276"
                           y3="2.86143"
                           yFract="0.32371925"
                           z3="2.66343"
                           zFract="0.32188306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8109"
                           xFract="0.20487071"
                           y3="4.15423"
                           yFract="0.46997627"
                           z3="4.4099"
                           zFract="0.53294891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.81441"
                           xFract="0.99719167"
                           y3="2.73981"
                           yFract="0.30996013"
                           z3="5.7765"
                           zFract="0.6981064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.52851"
                           xFract="0.17292336"
                           y3="4.22758"
                           yFract="0.4782745"
                           z3="6.85615"
                           zFract="0.82858516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09677"
                           xFract="0.01094778"
                           y3="5.92905"
                           yFract="0.67076517"
                           z3="8.11367"
                           zFract="0.98056001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.29868"
                           xFract="0.14692224"
                           y3="7.61238"
                           yFract="0.86120363"
                           z3="1.15841"
                           zFract="0.13999713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09803"
                           xFract="0.01109033"
                           y3="5.8439"
                           yFract="0.66113199"
                           z3="2.63704"
                           zFract="0.31869376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.23564"
                           xFract="0.1397904"
                           y3="7.61101"
                           yFract="0.86104864"
                           z3="3.84002"
                           zFract="0.4640773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.2139"
                           xFract="0.02419893"
                           y3="5.81612"
                           yFract="0.65798918"
                           z3="5.45822"
                           zFract="0.65964136"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.2234"
                           xFract="0.13840567"
                           y3="7.64995"
                           yFract="0.865454"
                           z3="7.04543"
                           zFract="0.85146018"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1957"
                           xFract="0.36153587"
                           y3="8.61275"
                           yFract="0.97437747"
                           z3="8.16519"
                           zFract="0.98678635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.2924"
                           xFract="0.48560772"
                           y3="1.5417"
                           yFract="0.17441558"
                           z3="1.3257"
                           zFract="0.1602146"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.08963"
                           xFract="0.34953596"
                           y3="0.08776"
                           yFract="0.00992846"
                           z3="2.77021"
                           zFract="0.33478773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.68492"
                           xFract="0.53001428"
                           y3="1.43437"
                           yFract="0.16227312"
                           z3="4.19015"
                           zFract="0.5063915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87837"
                           xFract="0.3256357"
                           y3="8.73281"
                           yFract="0.9879601"
                           z3="5.39815"
                           zFract="0.65238173"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59132"
                           xFract="0.51942513"
                           y3="1.54846"
                           yFract="0.17518035"
                           z3="6.93184"
                           zFract="0.83773251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00764"
                           xFract="0.34026027"
                           y3="2.94169"
                           yFract="0.33279922"
                           z3="0.11925"
                           zFract="0.0144117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13886"
                           xFract="0.46823743"
                           y3="4.71464"
                           yFract="0.53337656"
                           z3="1.4029"
                           zFract="0.16954444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08184"
                           xFract="0.34865467"
                           y3="2.86847"
                           yFract="0.32451569"
                           z3="2.86255"
                           zFract="0.34594728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08033"
                           xFract="0.46161582"
                           y3="4.74798"
                           yFract="0.53714839"
                           z3="4.13126"
                           zFract="0.49927448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10013"
                           xFract="0.35072385"
                           y3="2.79803"
                           yFract="0.31654668"
                           z3="5.61089"
                           zFract="0.67809196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14528"
                           xFract="0.46896374"
                           y3="4.55482"
                           yFract="0.51529581"
                           z3="6.69951"
                           zFract="0.80965477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68033"
                           xFract="0.30323104"
                           y3="6.0609"
                           yFract="0.68568163"
                           z3="8.11682"
                           zFract="0.9809407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42344"
                           xFract="0.50043253"
                           y3="7.31257"
                           yFract="0.82728553"
                           z3="1.45632"
                           zFract="0.1760004"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58206"
                           xFract="0.29211356"
                           y3="6.03825"
                           yFract="0.68311919"
                           z3="2.62898"
                           zFract="0.31771968"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65573"
                           xFract="0.52671196"
                           y3="7.18425"
                           yFract="0.81276844"
                           z3="4.22054"
                           zFract="0.51006422"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.65239"
                           xFract="0.30007014"
                           y3="6.21605"
                           yFract="0.70323405"
                           z3="5.42645"
                           zFract="0.65580186"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43675"
                           xFract="0.50193832"
                           y3="7.11906"
                           yFract="0.80539336"
                           z3="6.82523"
                           zFract="0.82484839"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88807"
                           xFract="0.66612903"
                           y3="8.81374"
                           yFract="0.99711587"
                           z3="0.04319"
                           zFract="0.00521963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.15488"
                           xFract="0.80944575"
                           y3="1.45519"
                           yFract="0.16462853"
                           z3="1.58506"
                           zFract="0.19155899"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.7918"
                           xFract="0.65523781"
                           y3="8.68392"
                           yFract="0.98242908"
                           z3="2.63437"
                           zFract="0.31837108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.26727"
                           xFract="0.82216065"
                           y3="1.50618"
                           yFract="0.17039713"
                           z3="4.01106"
                           zFract="0.48474797"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04179"
                           xFract="0.68351967"
                           y3="0.04671"
                           yFract="0.00528439"
                           z3="5.57541"
                           zFract="0.6738041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.07756"
                           xFract="0.80069839"
                           y3="1.52157"
                           yFract="0.17213823"
                           z3="6.9949"
                           zFract="0.84535349"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88703"
                           xFract="0.66601137"
                           y3="3.07114"
                           yFract="0.34744415"
                           z3="0.25737"
                           zFract="0.03110389"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.48748"
                           xFract="0.84707345"
                           y3="4.4080"
                           yFract="0.49868577"
                           z3="1.37043"
                           zFract="0.16562035"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.81356"
                           xFract="0.65769956"
                           y3="3.26831"
                           yFract="0.36975039"
                           z3="2.84862"
                           zFract="0.3442638"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60296"
                           xFract="0.86013793"
                           y3="4.19013"
                           yFract="0.47403771"
                           z3="4.07683"
                           zFract="0.49269646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91032"
                           xFract="0.66864621"
                           y3="3.07481"
                           yFract="0.34785935"
                           z3="5.26575"
                           zFract="0.63638081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.47049"
                           xFract="0.84515134"
                           y3="4.21031"
                           yFract="0.47632071"
                           z3="7.1056"
                           zFract="0.8587319"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.78927"
                           xFract="0.65495159"
                           y3="5.70155"
                           yFract="0.64502765"
                           z3="0.00897"
                           zFract="0.00108405"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.46769"
                           xFract="0.84483457"
                           y3="7.24265"
                           yFract="0.81937535"
                           z3="1.10733"
                           zFract="0.13382397"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.04906"
                           xFract="0.68434214"
                           y3="5.69193"
                           yFract="0.64393932"
                           z3="2.87188"
                           zFract="0.34707484"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.39905"
                           xFract="0.83706919"
                           y3="7.33147"
                           yFract="0.82942373"
                           z3="4.30212"
                           zFract="0.51992339"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99668"
                           xFract="0.67841629"
                           y3="5.63699"
                           yFract="0.63772385"
                           z3="5.73946"
                           zFract="0.69363001"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.12345"
                           xFract="0.80589001"
                           y3="7.3030"
                           yFract="0.82620286"
                           z3="6.83529"
                           zFract="0.82606417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a26" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;s4;s5;s10;s12;;s8s14;s14s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s11s22s38;s5s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s11s45;s22s24s40s42s45s46;s11s47;s26s32s43s44;s37s39s49;s26s28s34s44s45s46;s39s51;s28s30s34s36s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.983">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.64432"
                           xFract="0.97794905"
                           y3="0.40345"
                           yFract="0.0456431"
                           z3="8.20513"
                           zFract="0.99161321"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.8628"
                           xFract="0.21074225"
                           y3="1.33815"
                           yFract="0.15138756"
                           z3="1.39259"
                           zFract="0.16829845"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.03124"
                           xFract="0.00353424"
                           y3="0.17594"
                           yFract="0.01990444"
                           z3="2.55342"
                           zFract="0.30858804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33747"
                           xFract="0.15131063"
                           y3="1.51066"
                           yFract="0.17090396"
                           z3="4.28965"
                           zFract="0.51841636"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64965"
                           xFract="0.97855204"
                           y3="0.15272"
                           yFract="0.01727752"
                           z3="5.55989"
                           zFract="0.67192846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69519"
                           xFract="0.1917802"
                           y3="1.38159"
                           yFract="0.15630201"
                           z3="7.00221"
                           zFract="0.84623692"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.26995"
                           xFract="0.03053998"
                           y3="2.75454"
                           yFract="0.31162657"
                           z3="0.03631"
                           zFract="0.00438817"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.59122"
                           xFract="0.18001787"
                           y3="4.36699"
                           yFract="0.49404623"
                           z3="1.35511"
                           zFract="0.16376888"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04873"
                           xFract="0.00551292"
                           y3="2.84807"
                           yFract="0.3222078"
                           z3="2.65698"
                           zFract="0.32110356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81406"
                           xFract="0.2052282"
                           y3="4.16069"
                           yFract="0.4707071"
                           z3="4.40304"
                           zFract="0.53211986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="8.83384"
                           xFract="0.99938982"
                           y3="2.75558"
                           yFract="0.31174423"
                           z3="5.76509"
                           zFract="0.69672747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.53583"
                           xFract="0.17375149"
                           y3="4.23457"
                           yFract="0.47906529"
                           z3="6.84048"
                           zFract="0.82669139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09512"
                           xFract="0.01076111"
                           y3="5.92799"
                           yFract="0.67064525"
                           z3="8.11637"
                           zFract="0.98088632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30063"
                           xFract="0.14714285"
                           y3="7.63024"
                           yFract="0.86322417"
                           z3="1.15847"
                           zFract="0.14000438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09217"
                           xFract="0.01042737"
                           y3="5.8527"
                           yFract="0.66212755"
                           z3="2.64697"
                           zFract="0.31989383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.23201"
                           xFract="0.13937973"
                           y3="7.59432"
                           yFract="0.85916047"
                           z3="3.86028"
                           zFract="0.46652578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.19453"
                           xFract="0.02200756"
                           y3="5.81934"
                           yFract="0.65835346"
                           z3="5.46374"
                           zFract="0.66030846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21796"
                           xFract="0.13779023"
                           y3="7.64571"
                           yFract="0.86497432"
                           z3="7.05428"
                           zFract="0.85252973"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.18762"
                           xFract="0.36062177"
                           y3="8.61161"
                           yFract="0.9742485"
                           z3="8.15281"
                           zFract="0.98529019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.31138"
                           xFract="0.48775496"
                           y3="1.53338"
                           yFract="0.17347432"
                           z3="1.34265"
                           zFract="0.16226306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.07843"
                           xFract="0.34826889"
                           y3="0.08845"
                           yFract="0.01000652"
                           z3="2.77239"
                           zFract="0.33505119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.66793"
                           xFract="0.52809217"
                           y3="1.43076"
                           yFract="0.16186471"
                           z3="4.17988"
                           zFract="0.50515034"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87608"
                           xFract="0.32537663"
                           y3="8.73454"
                           yFract="0.98815582"
                           z3="5.41193"
                           zFract="0.65404708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59502"
                           xFract="0.51984372"
                           y3="1.55248"
                           yFract="0.17563514"
                           z3="6.94186"
                           zFract="0.83894345"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.00153"
                           xFract="0.33956904"
                           y3="2.94804"
                           yFract="0.33351761"
                           z3="0.12058"
                           zFract="0.01457243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.13166"
                           xFract="0.46742288"
                           y3="4.72611"
                           yFract="0.53467419"
                           z3="1.39589"
                           zFract="0.16869726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08958"
                           xFract="0.34953031"
                           y3="2.85641"
                           yFract="0.32315132"
                           z3="2.85862"
                           zFract="0.34547233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08349"
                           xFract="0.46197331"
                           y3="4.74579"
                           yFract="0.53690063"
                           z3="4.14314"
                           zFract="0.50071021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09504"
                           xFract="0.35014801"
                           y3="2.78767"
                           yFract="0.31537463"
                           z3="5.6031"
                           zFract="0.67715051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.14982"
                           xFract="0.46947736"
                           y3="4.56205"
                           yFract="0.51611376"
                           z3="6.68686"
                           zFract="0.80812598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.6833"
                           xFract="0.30356705"
                           y3="6.06693"
                           yFract="0.68636381"
                           z3="8.12322"
                           zFract="0.98171416"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42599"
                           xFract="0.50072102"
                           y3="7.31206"
                           yFract="0.82722784"
                           z3="1.44401"
                           zFract="0.1745127"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58084"
                           xFract="0.29197554"
                           y3="6.04671"
                           yFract="0.68407628"
                           z3="2.63879"
                           zFract="0.31890525"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65863"
                           xFract="0.52704004"
                           y3="7.18173"
                           yFract="0.81248334"
                           z3="4.21973"
                           zFract="0.50996633"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.66229"
                           xFract="0.30119014"
                           y3="6.21252"
                           yFract="0.7028347"
                           z3="5.4234"
                           zFract="0.65543326"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.4261"
                           xFract="0.50073346"
                           y3="7.10446"
                           yFract="0.80374164"
                           z3="6.81703"
                           zFract="0.8238574"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.88494"
                           xFract="0.66577492"
                           y3="8.81942"
                           yFract="0.99775846"
                           z3="0.05121"
                           zFract="0.00618887"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.14154"
                           xFract="0.80793657"
                           y3="1.46574"
                           yFract="0.16582207"
                           z3="1.58291"
                           zFract="0.19129916"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79517"
                           xFract="0.65561906"
                           y3="8.67431"
                           yFract="0.98134188"
                           z3="2.63794"
                           zFract="0.31880253"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.25692"
                           xFract="0.82098974"
                           y3="1.49369"
                           yFract="0.16898411"
                           z3="4.01563"
                           zFract="0.48530027"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04214"
                           xFract="0.68355927"
                           y3="0.0393"
                           yFract="0.00444609"
                           z3="5.56564"
                           zFract="0.67262337"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.08949"
                           xFract="0.80204805"
                           y3="1.51968"
                           yFract="0.17192441"
                           z3="7.01004"
                           zFract="0.8471832"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89751"
                           xFract="0.66719699"
                           y3="3.07434"
                           yFract="0.34780618"
                           z3="0.26587"
                           zFract="0.03213114"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.49607"
                           xFract="0.84804525"
                           y3="4.40536"
                           yFract="0.49838711"
                           z3="1.37312"
                           zFract="0.16594544"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.80416"
                           xFract="0.65663612"
                           y3="3.27394"
                           yFract="0.37038732"
                           z3="2.82572"
                           zFract="0.34149627"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.60833"
                           xFract="0.86074545"
                           y3="4.18687"
                           yFract="0.4736689"
                           z3="4.06481"
                           zFract="0.49124381"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91413"
                           xFract="0.66907725"
                           y3="3.08129"
                           yFract="0.34859244"
                           z3="5.26811"
                           zFract="0.63666602"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.46159"
                           xFract="0.84414446"
                           y3="4.20489"
                           yFract="0.47570754"
                           z3="7.09284"
                           zFract="0.85718982"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79318"
                           xFract="0.65539393"
                           y3="5.70728"
                           yFract="0.64567589"
                           z3="0.00454"
                           zFract="0.00054867"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.48457"
                           xFract="0.84674423"
                           y3="7.24791"
                           yFract="0.81997042"
                           z3="1.10885"
                           zFract="0.13400767"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.05928"
                           xFract="0.68549835"
                           y3="5.68996"
                           yFract="0.64371645"
                           z3="2.88624"
                           zFract="0.34881028"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40361"
                           xFract="0.83758507"
                           y3="7.34594"
                           yFract="0.83106075"
                           z3="4.31383"
                           zFract="0.52133858"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99654"
                           xFract="0.67840045"
                           y3="5.65469"
                           yFract="0.63972628"
                           z3="5.72433"
                           zFract="0.6918015"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.11985"
                           xFract="0.80548274"
                           y3="7.30012"
                           yFract="0.82587704"
                           z3="6.84741"
                           zFract="0.8275289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a11 a48" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;;s5;s10;s12;;s8s14;s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s14s15s16s26s28s32;s23s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s11s22s38;s5s22s24s40;s1s5s11s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s11s45;s22s24s40s42s45s46;s11s47;s26s32s43s44;s37s39s49;s26s28s34s44s45s46;s39s51;s28s30s34s36s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.984">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.66201"
                           xFract="0.97995035"
                           y3="0.39172"
                           yFract="0.04431606"
                           z3="8.1991"
                           zFract="0.99088447"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.8564"
                           xFract="0.21001821"
                           y3="1.32181"
                           yFract="0.14953898"
                           z3="1.38674"
                           zFract="0.16759146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02853"
                           xFract="0.00322766"
                           y3="0.16026"
                           yFract="0.01813053"
                           z3="2.56879"
                           zFract="0.31044555"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3325"
                           xFract="0.15074837"
                           y3="1.51175"
                           yFract="0.17102727"
                           z3="4.28329"
                           zFract="0.51764774"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.64162"
                           xFract="0.97764359"
                           y3="0.16021"
                           yFract="0.01812487"
                           z3="5.56062"
                           zFract="0.67201669"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70094"
                           xFract="0.19243071"
                           y3="1.36663"
                           yFract="0.15460956"
                           z3="7.00197"
                           zFract="0.84620792"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.28148"
                           xFract="0.03184439"
                           y3="2.76165"
                           yFract="0.31243094"
                           z3="0.02519"
                           zFract="0.00304428"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.56762"
                           xFract="0.17734796"
                           y3="4.37135"
                           yFract="0.49453949"
                           z3="1.36247"
                           zFract="0.16465836"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04291"
                           xFract="0.00485449"
                           y3="2.83447"
                           yFract="0.32066921"
                           z3="2.65028"
                           zFract="0.32029385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81413"
                           xFract="0.20523612"
                           y3="4.1681"
                           yFract="0.47154541"
                           z3="4.39459"
                           zFract="0.53109866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0133"
                           xFract="0.00150466"
                           y3="2.77126"
                           yFract="0.31351813"
                           z3="5.7531"
                           zFract="0.69527844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.54328"
                           xFract="0.17459432"
                           y3="4.24226"
                           yFract="0.47993528"
                           z3="6.82559"
                           zFract="0.8248919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09328"
                           xFract="0.01055295"
                           y3="5.92528"
                           yFract="0.67033867"
                           z3="8.11916"
                           zFract="0.9812235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30296"
                           xFract="0.14740645"
                           y3="7.64755"
                           yFract="0.86518248"
                           z3="1.15952"
                           zFract="0.14013128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08602"
                           xFract="0.00973161"
                           y3="5.86143"
                           yFract="0.66311519"
                           z3="2.65735"
                           zFract="0.32114828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22879"
                           xFract="0.13901545"
                           y3="7.5777"
                           yFract="0.85728022"
                           z3="3.88191"
                           zFract="0.46913983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17461"
                           xFract="0.01975398"
                           y3="5.82265"
                           yFract="0.65872793"
                           z3="5.46933"
                           zFract="0.66098403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.21284"
                           xFract="0.13721099"
                           y3="7.64196"
                           yFract="0.86455008"
                           z3="7.06093"
                           zFract="0.8533334"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17962"
                           xFract="0.35971671"
                           y3="8.6115"
                           yFract="0.97423606"
                           z3="8.14063"
                           zFract="0.98381821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.33243"
                           xFract="0.49013639"
                           y3="1.52415"
                           yFract="0.17243011"
                           z3="1.35956"
                           zFract="0.16430668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.06784"
                           xFract="0.34707082"
                           y3="0.08738"
                           yFract="0.00988547"
                           z3="2.77638"
                           zFract="0.33553339"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.65012"
                           xFract="0.52607729"
                           y3="1.4267"
                           yFract="0.1614054"
                           z3="4.16924"
                           zFract="0.50386447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87464"
                           xFract="0.32521372"
                           y3="8.73639"
                           yFract="0.98836511"
                           z3="5.42568"
                           zFract="0.6557088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.59838"
                           xFract="0.52022384"
                           y3="1.55624"
                           yFract="0.17606051"
                           z3="6.95183"
                           zFract="0.84014836"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99595"
                           xFract="0.33893776"
                           y3="2.95523"
                           yFract="0.33433103"
                           z3="0.12018"
                           zFract="0.01452409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.12509"
                           xFract="0.46667961"
                           y3="4.73667"
                           yFract="0.53586886"
                           z3="1.38937"
                           zFract="0.1679093"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.0970"
                           xFract="0.35036975"
                           y3="2.84477"
                           yFract="0.32183447"
                           z3="2.85496"
                           zFract="0.34503001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08815"
                           xFract="0.46250051"
                           y3="4.74309"
                           yFract="0.53659517"
                           z3="4.15463"
                           zFract="0.50209881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.09072"
                           xFract="0.34965928"
                           y3="2.77597"
                           yFract="0.31405099"
                           z3="5.59508"
                           zFract="0.67618128"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15447"
                           xFract="0.47000342"
                           y3="4.56889"
                           yFract="0.51688758"
                           z3="6.67557"
                           zFract="0.80676155"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.68663"
                           xFract="0.30394378"
                           y3="6.07232"
                           yFract="0.68697359"
                           z3="8.13004"
                           zFract="0.98253838"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4282"
                           xFract="0.50097104"
                           y3="7.30996"
                           yFract="0.82699026"
                           z3="1.43148"
                           zFract="0.17299841"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58035"
                           xFract="0.29192011"
                           y3="6.0559"
                           yFract="0.68511597"
                           z3="2.64939"
                           zFract="0.32018629"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66088"
                           xFract="0.52729459"
                           y3="7.17989"
                           yFract="0.81227518"
                           z3="4.21888"
                           zFract="0.5098636"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67154"
                           xFract="0.30223661"
                           y3="6.20928"
                           yFract="0.70246815"
                           z3="5.42068"
                           zFract="0.65510454"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41634"
                           xFract="0.49962929"
                           y3="7.09114"
                           yFract="0.80223472"
                           z3="6.80864"
                           zFract="0.82284344"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8811"
                           xFract="0.6653405"
                           y3="8.8244"
                           yFract="0.99832186"
                           z3="0.05942"
                           zFract="0.00718108"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.12825"
                           xFract="0.80643305"
                           y3="1.47713"
                           yFract="0.16711064"
                           z3="1.57975"
                           zFract="0.19091726"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.79953"
                           xFract="0.65611232"
                           y3="8.66501"
                           yFract="0.98028975"
                           z3="2.6425"
                           zFract="0.31935361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.24711"
                           xFract="0.81987991"
                           y3="1.48138"
                           yFract="0.16759145"
                           z3="4.02024"
                           zFract="0.4858574"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.04096"
                           xFract="0.68342577"
                           y3="0.0317"
                           yFract="0.00358628"
                           z3="5.55541"
                           zFract="0.67138704"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.10138"
                           xFract="0.80339319"
                           y3="1.51994"
                           yFract="0.17195382"
                           z3="7.02449"
                           zFract="0.84892952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90646"
                           xFract="0.66820952"
                           y3="3.07769"
                           yFract="0.34818517"
                           z3="0.27352"
                           zFract="0.03305567"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.50517"
                           xFract="0.84907475"
                           y3="4.40294"
                           yFract="0.49811333"
                           z3="1.37544"
                           zFract="0.16622582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.79378"
                           xFract="0.65546181"
                           y3="3.27862"
                           yFract="0.37091678"
                           z3="2.80224"
                           zFract="0.33865865"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.61445"
                           xFract="0.86143782"
                           y3="4.18502"
                           yFract="0.4734596"
                           z3="4.05385"
                           zFract="0.48991926"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.9173"
                           xFract="0.66943587"
                           y3="3.08834"
                           yFract="0.34939002"
                           z3="5.27236"
                           zFract="0.63717965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.45287"
                           xFract="0.84315795"
                           y3="4.20003"
                           yFract="0.47515772"
                           z3="7.07969"
                           zFract="0.8556006"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.79765"
                           xFract="0.65589963"
                           y3="5.71301"
                           yFract="0.64632414"
                           z3="0.00033"
                           zFract="0.00003988"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.5006"
                           xFract="0.84855774"
                           y3="7.25364"
                           yFract="0.82061867"
                           z3="1.11161"
                           zFract="0.13434122"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.06943"
                           xFract="0.68664664"
                           y3="5.68913"
                           yFract="0.64362255"
                           z3="2.89993"
                           zFract="0.35046476"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.40822"
                           xFract="0.83810661"
                           y3="7.35965"
                           yFract="0.83261179"
                           z3="4.32409"
                           zFract="0.52257853"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99703"
                           xFract="0.67845589"
                           y3="5.67128"
                           yFract="0.64160314"
                           z3="5.7074"
                           zFract="0.68975547"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.11834"
                           xFract="0.80531191"
                           y3="7.29726"
                           yFract="0.82555348"
                           z3="6.86052"
                           zFract="0.82911329"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;;s4s6s10;s10s11;s12;;s8s14;s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s22s38;s5s22s24s40;s1s5s24s41;s20s26s38;s43;s22s26s28s38s40s43s44;s44s45;s22s24s40s42s45s46;s47;s26s32s43s44;s37s39s49;s26s28s34s44s45s46;s39s51;s28s30s34s36s47s48s52;s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.985">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.67962"
                           xFract="0.98194261"
                           y3="0.37878"
                           yFract="0.04285213"
                           z3="8.19431"
                           zFract="0.99030559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.84798"
                           xFract="0.20906564"
                           y3="1.30639"
                           yFract="0.14779449"
                           z3="1.3800"
                           zFract="0.16677691"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.02447"
                           xFract="0.00276834"
                           y3="0.14544"
                           yFract="0.01645392"
                           z3="2.58426"
                           zFract="0.31231515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32867"
                           xFract="0.15031507"
                           y3="1.51238"
                           yFract="0.17109855"
                           z3="4.27602"
                           zFract="0.51676914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.63403"
                           xFract="0.97678492"
                           y3="0.16745"
                           yFract="0.01894395"
                           z3="5.56184"
                           zFract="0.67216413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70674"
                           xFract="0.19308688"
                           y3="1.35159"
                           yFract="0.15290805"
                           z3="7.00114"
                           zFract="0.84610761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.29172"
                           xFract="0.03300286"
                           y3="2.76925"
                           yFract="0.31329074"
                           z3="0.01501"
                           zFract="0.001814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5436"
                           xFract="0.17463053"
                           y3="4.37549"
                           yFract="0.49500785"
                           z3="1.36973"
                           zFract="0.16553575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03832"
                           xFract="0.00433522"
                           y3="2.82061"
                           yFract="0.3191012"
                           z3="2.64337"
                           zFract="0.31945876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81122"
                           xFract="0.20490691"
                           y3="4.17639"
                           yFract="0.47248328"
                           z3="4.38457"
                           zFract="0.52988771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.03111"
                           xFract="0.00351954"
                           y3="2.78671"
                           yFract="0.31526602"
                           z3="5.74066"
                           zFract="0.69377503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55089"
                           xFract="0.17545526"
                           y3="4.2507"
                           yFract="0.48089011"
                           z3="6.81159"
                           zFract="0.82319996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09129"
                           xFract="0.01032782"
                           y3="5.9209"
                           yFract="0.66984315"
                           z3="8.12203"
                           zFract="0.98157034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30572"
                           xFract="0.14771869"
                           y3="7.66409"
                           yFract="0.86705369"
                           z3="1.16159"
                           zFract="0.14038144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0796"
                           xFract="0.00900531"
                           y3="5.87007"
                           yFract="0.66409265"
                           z3="2.66812"
                           zFract="0.32244986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22599"
                           xFract="0.13869868"
                           y3="7.56134"
                           yFract="0.85542938"
                           z3="3.90485"
                           zFract="0.47191219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15432"
                           xFract="0.01745853"
                           y3="5.82598"
                           yFract="0.65910466"
                           z3="5.47497"
                           zFract="0.66166564"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20808"
                           xFract="0.13667248"
                           y3="7.63863"
                           yFract="0.86417335"
                           z3="7.06525"
                           zFract="0.85385549"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17188"
                           xFract="0.35884107"
                           y3="8.61239"
                           yFract="0.97433675"
                           z3="8.12873"
                           zFract="0.98238006"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.35518"
                           xFract="0.49271014"
                           y3="1.51416"
                           yFract="0.17129992"
                           z3="1.37619"
                           zFract="0.16631646"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.0579"
                           xFract="0.34594629"
                           y3="0.08449"
                           yFract="0.00955852"
                           z3="2.78214"
                           zFract="0.3362295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.63178"
                           xFract="0.52400245"
                           y3="1.42225"
                           yFract="0.16090196"
                           z3="4.15839"
                           zFract="0.50255322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87407"
                           xFract="0.32514923"
                           y3="8.73832"
                           yFract="0.98858346"
                           z3="5.43928"
                           zFract="0.6573524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60142"
                           xFract="0.52056776"
                           y3="1.55977"
                           yFract="0.17645987"
                           z3="6.96168"
                           zFract="0.84133876"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.99098"
                           xFract="0.33837549"
                           y3="2.96305"
                           yFract="0.33521572"
                           z3="0.1183"
                           zFract="0.01429689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11916"
                           xFract="0.46600873"
                           y3="4.74629"
                           yFract="0.53695719"
                           z3="1.38338"
                           zFract="0.16718539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10397"
                           xFract="0.35115828"
                           y3="2.83372"
                           yFract="0.32058436"
                           z3="2.85154"
                           zFract="0.34461669"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09427"
                           xFract="0.46319288"
                           y3="4.73985"
                           yFract="0.53622862"
                           z3="4.16557"
                           zFract="0.50342094"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08717"
                           xFract="0.34925766"
                           y3="2.76307"
                           yFract="0.31259158"
                           z3="5.5869"
                           zFract="0.6751927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.15919"
                           xFract="0.47053741"
                           y3="4.57519"
                           yFract="0.51760031"
                           z3="6.6657"
                           zFract="0.80556874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69021"
                           xFract="0.30434879"
                           y3="6.07701"
                           yFract="0.68750418"
                           z3="8.13724"
                           zFract="0.98340852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43005"
                           xFract="0.50118033"
                           y3="7.30638"
                           yFract="0.82658525"
                           z3="1.41884"
                           zFract="0.17147084"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.5806"
                           xFract="0.29194839"
                           y3="6.06568"
                           yFract="0.6862224"
                           z3="2.66062"
                           zFract="0.32154347"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66242"
                           xFract="0.52746881"
                           y3="7.17874"
                           yFract="0.81214508"
                           z3="4.21793"
                           zFract="0.50974879"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.67996"
                           xFract="0.30318918"
                           y3="6.20636"
                           yFract="0.7021378"
                           z3="5.41827"
                           zFract="0.65481329"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40757"
                           xFract="0.49863713"
                           y3="7.07923"
                           yFract="0.80088732"
                           z3="6.80018"
                           zFract="0.82182103"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87664"
                           xFract="0.66483593"
                           y3="8.8286"
                           yFract="0.99879701"
                           z3="0.06773"
                           zFract="0.00818536"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.11527"
                           xFract="0.80496459"
                           y3="1.4891"
                           yFract="0.16846483"
                           z3="1.57569"
                           zFract="0.1904266"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.80485"
                           xFract="0.65671418"
                           y3="8.6560"
                           yFract="0.97927043"
                           z3="2.64801"
                           zFract="0.32001951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.23783"
                           xFract="0.81883005"
                           y3="1.46942"
                           yFract="0.1662384"
                           z3="4.02479"
                           zFract="0.48640728"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03822"
                           xFract="0.68311579"
                           y3="0.02409"
                           yFract="0.00272535"
                           z3="5.54501"
                           zFract="0.67013017"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.1131"
                           xFract="0.8047191"
                           y3="1.52227"
                           yFract="0.17221742"
                           z3="7.03806"
                           zFract="0.8505695"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91375"
                           xFract="0.66903425"
                           y3="3.08122"
                           yFract="0.34858452"
                           z3="0.28021"
                           zFract="0.03386417"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.51479"
                           xFract="0.85016308"
                           y3="4.4008"
                           yFract="0.49787122"
                           z3="1.37736"
                           zFract="0.16645786"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.78251"
                           xFract="0.65418681"
                           y3="3.28236"
                           yFract="0.37133989"
                           z3="2.77854"
                           zFract="0.33579443"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.6212"
                           xFract="0.86220146"
                           y3="4.18444"
                           yFract="0.47339399"
                           z3="4.04398"
                           zFract="0.48872644"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91979"
                           xFract="0.66971757"
                           y3="3.09579"
                           yFract="0.35023286"
                           z3="5.27826"
                           zFract="0.63789268"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.44437"
                           xFract="0.84219633"
                           y3="4.19577"
                           yFract="0.47467577"
                           z3="7.06622"
                           zFract="0.85397271"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8027"
                           xFract="0.65647095"
                           y3="5.71868"
                           yFract="0.6469656"
                           z3="8.27089"
                           zFract="0.9995605"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.51566"
                           xFract="0.85026151"
                           y3="7.25985"
                           yFract="0.82132122"
                           z3="1.11559"
                           zFract="0.13482221"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.07949"
                           xFract="0.68778475"
                           y3="5.68945"
                           yFract="0.64365875"
                           z3="2.91284"
                           zFract="0.35202497"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41287"
                           xFract="0.83863267"
                           y3="7.3725"
                           yFract="0.83406553"
                           z3="4.33279"
                           zFract="0.52362995"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="5.99821"
                           xFract="0.67858938"
                           y3="5.68666"
                           yFract="0.64334311"
                           z3="5.68878"
                           zFract="0.68750519"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.11886"
                           xFract="0.80537074"
                           y3="7.29455"
                           yFract="0.82524689"
                           z3="6.87453"
                           zFract="0.83080643"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;;s4s6s10;s10s11;s12;;s8s14;s15;s10s12s13s16;s13s17;s18;s2;s2s20;s21;s16s18;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s22s38;s5s22s24s40;s1s5s24s41;s20s26s38;s43;s20s22s26s28s38s40s43s44;s44s45;s22s24s30s40s42s45s46;s47;s30s36s48;s37s39;s26s28s34s44s45s46;s39s51;s28s30s34s36s47s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.986">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.69689"
                           xFract="0.9838964"
                           y3="0.3649"
                           yFract="0.04128186"
                           z3="8.19083"
                           zFract="0.98988502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.83775"
                           xFract="0.2079083"
                           y3="1.2921"
                           yFract="0.14617783"
                           z3="1.3724"
                           zFract="0.16585843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0190"
                           xFract="0.00214951"
                           y3="0.13156"
                           yFract="0.01488364"
                           z3="2.5998"
                           zFract="0.3141932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32603"
                           xFract="0.1500164"
                           y3="1.5125"
                           yFract="0.17111212"
                           z3="4.26787"
                           zFract="0.51578419"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62696"
                           xFract="0.97598508"
                           y3="0.17449"
                           yFract="0.0197404"
                           z3="5.56361"
                           zFract="0.67237804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71248"
                           xFract="0.19373626"
                           y3="1.3367"
                           yFract="0.15122352"
                           z3="6.99973"
                           zFract="0.84593721"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30064"
                           xFract="0.034012"
                           y3="2.77723"
                           yFract="0.31419353"
                           z3="0.00573"
                           zFract="0.00069249"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.5194"
                           xFract="0.17189273"
                           y3="4.37946"
                           yFract="0.49545699"
                           z3="1.3769"
                           zFract="0.16640227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03496"
                           xFract="0.00395509"
                           y3="2.8065"
                           yFract="0.31750491"
                           z3="2.63628"
                           zFract="0.31860191"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80551"
                           xFract="0.20426092"
                           y3="4.18543"
                           yFract="0.47350599"
                           z3="4.3730"
                           zFract="0.52848944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.04789"
                           xFract="0.00541789"
                           y3="2.80182"
                           yFract="0.31697545"
                           z3="5.72785"
                           zFract="0.69222691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.55869"
                           xFract="0.17633769"
                           y3="4.25991"
                           yFract="0.48193206"
                           z3="6.79859"
                           zFract="0.82162887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0892"
                           xFract="0.01009137"
                           y3="5.91484"
                           yFract="0.66915757"
                           z3="8.12495"
                           zFract="0.98192323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.30896"
                           xFract="0.14808524"
                           y3="7.6796"
                           yFract="0.86880836"
                           z3="1.16468"
                           zFract="0.14075488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07295"
                           xFract="0.00825298"
                           y3="5.87863"
                           yFract="0.66506106"
                           z3="2.67922"
                           zFract="0.32379133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22359"
                           xFract="0.13842716"
                           y3="7.54542"
                           yFract="0.85362832"
                           z3="3.92903"
                           zFract="0.47483441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1338"
                           xFract="0.01513706"
                           y3="5.82927"
                           yFract="0.65947687"
                           z3="5.48071"
                           zFract="0.66235934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.20371"
                           xFract="0.1361781"
                           y3="7.63558"
                           yFract="0.86382829"
                           z3="7.06712"
                           zFract="0.85408148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16461"
                           xFract="0.3580186"
                           y3="8.61421"
                           yFract="0.97454265"
                           z3="8.11721"
                           zFract="0.98098783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.37923"
                           xFract="0.49543097"
                           y3="1.50356"
                           yFract="0.17010072"
                           z3="1.39236"
                           zFract="0.16827065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.04861"
                           xFract="0.34489529"
                           y3="0.07976"
                           yFract="0.00902341"
                           z3="2.7896"
                           zFract="0.33713107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.61321"
                           xFract="0.52190159"
                           y3="1.4175"
                           yFract="0.16036458"
                           z3="4.14752"
                           zFract="0.50123955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.87439"
                           xFract="0.32518544"
                           y3="8.74028"
                           yFract="0.98880519"
                           z3="5.45259"
                           zFract="0.65896095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60416"
                           xFract="0.52087774"
                           y3="1.5631"
                           yFract="0.1768366"
                           z3="6.97132"
                           zFract="0.84250378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98667"
                           xFract="0.33788789"
                           y3="2.97129"
                           yFract="0.33614793"
                           z3="0.11518"
                           zFract="0.01391983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.11386"
                           xFract="0.46540913"
                           y3="4.75494"
                           yFract="0.53793578"
                           z3="1.37797"
                           zFract="0.16653158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11033"
                           xFract="0.3518778"
                           y3="2.8234"
                           yFract="0.31941684"
                           z3="2.84832"
                           zFract="0.34422754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10178"
                           xFract="0.4640425"
                           y3="4.73601"
                           yFract="0.5357942"
                           z3="4.17579"
                           zFract="0.50465606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08435"
                           xFract="0.34893863"
                           y3="2.7492"
                           yFract="0.31102244"
                           z3="5.5786"
                           zFract="0.67418962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16395"
                           xFract="0.47107591"
                           y3="4.58081"
                           yFract="0.51823611"
                           z3="6.65727"
                           zFract="0.80454995"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69391"
                           xFract="0.30476738"
                           y3="6.08095"
                           yFract="0.68794992"
                           z3="8.14482"
                           zFract="0.98432458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43152"
                           xFract="0.50134664"
                           y3="7.30148"
                           yFract="0.8260309"
                           z3="1.4062"
                           zFract="0.16994326"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58158"
                           xFract="0.29205926"
                           y3="6.07594"
                           yFract="0.68738313"
                           z3="2.67234"
                           zFract="0.32295986"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66319"
                           xFract="0.52755592"
                           y3="7.17832"
                           yFract="0.81209756"
                           z3="4.21684"
                           zFract="0.50961706"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68737"
                           xFract="0.30402749"
                           y3="6.20374"
                           yFract="0.7018414"
                           z3="5.41619"
                           zFract="0.65456191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39986"
                           xFract="0.49776488"
                           y3="7.06887"
                           yFract="0.79971527"
                           z3="6.79176"
                           zFract="0.82080344"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.87165"
                           xFract="0.6642714"
                           y3="8.83196"
                           yFract="0.99917713"
                           z3="0.07603"
                           zFract="0.00918844"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.10282"
                           xFract="0.8035561"
                           y3="1.50135"
                           yFract="0.1698507"
                           z3="1.57084"
                           zFract="0.18984047"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81111"
                           xFract="0.65742239"
                           y3="8.64725"
                           yFract="0.97828053"
                           z3="2.65437"
                           zFract="0.32078814"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22907"
                           xFract="0.81783901"
                           y3="1.45798"
                           yFract="0.16494417"
                           z3="4.02917"
                           zFract="0.48693661"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.03391"
                           xFract="0.68262819"
                           y3="0.01663"
                           yFract="0.00188138"
                           z3="5.53473"
                           zFract="0.66888781"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.12456"
                           xFract="0.80601559"
                           y3="1.52655"
                           yFract="0.17270163"
                           z3="7.05064"
                           zFract="0.85208983"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91932"
                           xFract="0.6696644"
                           y3="3.08501"
                           yFract="0.34901329"
                           z3="0.28578"
                           zFract="0.03453732"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.52487"
                           xFract="0.85130345"
                           y3="4.3990"
                           yFract="0.49766759"
                           z3="1.37886"
                           zFract="0.16663914"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.77044"
                           xFract="0.65282131"
                           y3="3.28519"
                           yFract="0.37166005"
                           z3="2.75497"
                           zFract="0.33294593"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.62846"
                           xFract="0.86302279"
                           y3="4.18499"
                           yFract="0.47345621"
                           z3="4.03519"
                           zFract="0.48766415"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92154"
                           xFract="0.66991555"
                           y3="3.1035"
                           yFract="0.3511051"
                           z3="5.28556"
                           zFract="0.63877491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.43611"
                           xFract="0.84126186"
                           y3="4.19216"
                           yFract="0.47426737"
                           z3="7.05252"
                           zFract="0.85231703"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.80829"
                           xFract="0.65710336"
                           y3="5.7242"
                           yFract="0.64759009"
                           z3="8.2672"
                           zFract="0.99911455"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.52965"
                           xFract="0.85184422"
                           y3="7.26652"
                           yFract="0.82207581"
                           z3="1.12076"
                           zFract="0.13544702"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.0894"
                           xFract="0.68890589"
                           y3="5.6909"
                           yFract="0.64382279"
                           z3="2.92492"
                           zFract="0.35348487"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.41758"
                           xFract="0.83916552"
                           y3="7.3844"
                           yFract="0.8354118"
                           z3="4.33983"
                           zFract="0.52448076"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.00014"
                           xFract="0.67880773"
                           y3="5.70074"
                           yFract="0.64493601"
                           z3="5.66863"
                           zFract="0.68507"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.12132"
                           xFract="0.80564904"
                           y3="7.29208"
                           yFract="0.82496746"
                           z3="6.88929"
                           zFract="0.83259022"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s2;s7;s2s3s4s7s8;;s4s6s10;s10s11;s12;;s8s14;s15;s10s12s13s16;s13s17;s18;s2;s2s4s20;s21;s16s18s19;;s2s8s20;s8s25;s2s4s8s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;;s32s34s37;s5s22s38;s5s22s24s40;s1s5s24s41;s20s38;s43;s20s22s26s28s38s40s43s44;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s37s39;s26s28s34s44s45s46;s39s51;s28s30s34s36s47s48s49s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.987">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.71356"
                           xFract="0.98578231"
                           y3="0.35038"
                           yFract="0.03963918"
                           z3="8.18872"
                           zFract="0.98963002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.82595"
                           xFract="0.20657334"
                           y3="1.27907"
                           yFract="0.14470372"
                           z3="1.36399"
                           zFract="0.16484206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.01212"
                           xFract="0.00137116"
                           y3="0.11868"
                           yFract="0.0134265"
                           z3="2.61537"
                           zFract="0.31607488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32457"
                           xFract="0.14985123"
                           y3="1.51204"
                           yFract="0.17106008"
                           z3="4.25891"
                           zFract="0.51470134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.62051"
                           xFract="0.97525538"
                           y3="0.18134"
                           yFract="0.02051535"
                           z3="5.56598"
                           zFract="0.67266446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71805"
                           xFract="0.1943664"
                           y3="1.32223"
                           yFract="0.1495865"
                           z3="6.99774"
                           zFract="0.84569671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30827"
                           xFract="0.0348752"
                           y3="2.78547"
                           yFract="0.31512574"
                           z3="8.2718"
                           zFract="0.99967047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.49529"
                           xFract="0.16916512"
                           y3="4.38331"
                           yFract="0.49589255"
                           z3="1.38402"
                           zFract="0.16726274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03279"
                           xFract="0.0037096"
                           y3="2.79214"
                           yFract="0.31588033"
                           z3="2.62907"
                           zFract="0.31773056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79721"
                           xFract="0.20332193"
                           y3="4.19509"
                           yFract="0.47459884"
                           z3="4.35994"
                           zFract="0.52691111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.06356"
                           xFract="0.00719067"
                           y3="2.81649"
                           yFract="0.31863509"
                           z3="5.71477"
                           zFract="0.69064615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5667"
                           xFract="0.17724388"
                           y3="4.26989"
                           yFract="0.48306112"
                           z3="6.78663"
                           zFract="0.82018347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08704"
                           xFract="0.00984701"
                           y3="5.90717"
                           yFract="0.66828985"
                           z3="8.12791"
                           zFract="0.98228096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.31268"
                           xFract="0.14850609"
                           y3="7.69385"
                           yFract="0.8704205"
                           z3="1.16878"
                           zFract="0.14125038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06609"
                           xFract="0.00747689"
                           y3="5.88711"
                           yFract="0.66602042"
                           z3="2.69059"
                           zFract="0.32516543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.22157"
                           xFract="0.13819863"
                           y3="7.53012"
                           yFract="0.8518974"
                           z3="3.95435"
                           zFract="0.4778944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11316"
                           xFract="0.01280202"
                           y3="5.83244"
                           yFract="0.65983549"
                           z3="5.48656"
                           zFract="0.66306633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19976"
                           xFract="0.13573123"
                           y3="7.63265"
                           yFract="0.86349682"
                           z3="7.0665"
                           zFract="0.85400655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15799"
                           xFract="0.35726967"
                           y3="8.61687"
                           yFract="0.97484358"
                           z3="8.10619"
                           zFract="0.97965604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.40418"
                           xFract="0.49825361"
                           y3="1.49246"
                           yFract="0.16884496"
                           z3="1.4079"
                           zFract="0.17014871"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.03996"
                           xFract="0.3439167"
                           y3="0.07323"
                           yFract="0.00828465"
                           z3="2.79861"
                           zFract="0.33821995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.59469"
                           xFract="0.51980638"
                           y3="1.41251"
                           yFract="0.15980006"
                           z3="4.13677"
                           zFract="0.49994038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8756"
                           xFract="0.32532233"
                           y3="8.7422"
                           yFract="0.98902241"
                           z3="5.46547"
                           zFract="0.66051754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.60664"
                           xFract="0.52115831"
                           y3="1.56624"
                           yFract="0.17719183"
                           z3="6.9807"
                           zFract="0.84363738"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98303"
                           xFract="0.33747609"
                           y3="2.97978"
                           yFract="0.33710842"
                           z3="0.11104"
                           zFract="0.0134195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.10917"
                           xFract="0.46487854"
                           y3="4.7626"
                           yFract="0.53880237"
                           z3="1.37321"
                           zFract="0.16595632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11596"
                           xFract="0.35251473"
                           y3="2.81393"
                           yFract="0.31834548"
                           z3="2.84524"
                           zFract="0.34385532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11057"
                           xFract="0.46503693"
                           y3="4.73154"
                           yFract="0.5352885"
                           z3="4.18517"
                           zFract="0.50578966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.08219"
                           xFract="0.34869426"
                           y3="2.73459"
                           yFract="0.30936959"
                           z3="5.57022"
                           zFract="0.67317687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.16872"
                           xFract="0.47161555"
                           y3="4.58562"
                           yFract="0.51878028"
                           z3="6.65032"
                           zFract="0.80371002"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.69762"
                           xFract="0.3051871"
                           y3="6.08412"
                           yFract="0.68830855"
                           z3="8.15274"
                           zFract="0.98528173"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43262"
                           xFract="0.50147108"
                           y3="7.29541"
                           yFract="0.82534419"
                           z3="1.39367"
                           zFract="0.16842897"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58331"
                           xFract="0.29225498"
                           y3="6.08653"
                           yFract="0.6885812"
                           z3="2.6844"
                           zFract="0.32441735"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66311"
                           xFract="0.52754687"
                           y3="7.17863"
                           yFract="0.81213264"
                           z3="4.21556"
                           zFract="0.50946237"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69363"
                           xFract="0.3047357"
                           y3="6.20142"
                           yFract="0.70157893"
                           z3="5.4144"
                           zFract="0.65434558"/>
                     <atom elementType="Cu"
                           id="a36"
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                           xFract="0.497025"
                           y3="7.06018"
                           yFract="0.79873215"
                           z3="6.78351"
                           zFract="0.81980641"/>
                     <atom elementType="Cu"
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                           x3="5.86625"
                           xFract="0.66366049"
                           y3="8.83443"
                           yFract="0.99945657"
                           z3="0.08422"
                           zFract="0.01017823"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.09112"
                           xFract="0.80223246"
                           y3="1.51364"
                           yFract="0.17124109"
                           z3="1.56535"
                           zFract="0.18917698"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.81828"
                           xFract="0.65823354"
                           y3="8.63875"
                           yFract="0.9773189"
                           z3="2.66149"
                           zFract="0.32164861"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.22081"
                           xFract="0.81690454"
                           y3="1.44723"
                           yFract="0.163728"
                           z3="4.03331"
                           zFract="0.48743694"/>
                     <atom elementType="Cu"
                           id="a41"
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                           xFract="0.68196411"
                           y3="0.00946"
                           yFract="0.00107023"
                           z3="5.52485"
                           zFract="0.66769378"/>
                     <atom elementType="Cu"
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                           xFract="0.80727362"
                           y3="1.53262"
                           yFract="0.17338834"
                           z3="7.06213"
                           zFract="0.85347843"/>
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                           id="a43"
                           x3="5.92308"
                           xFract="0.67008978"
                           y3="3.08911"
                           yFract="0.34947714"
                           z3="0.29011"
                           zFract="0.03506062"/>
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                           id="a44"
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                           xFract="0.85249021"
                           y3="4.39756"
                           yFract="0.49750468"
                           z3="1.37994"
                           zFract="0.16676966"/>
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                           id="a45"
                           x3="5.75768"
                           xFract="0.65137775"
                           y3="3.28721"
                           yFract="0.37188858"
                           z3="2.73187"
                           zFract="0.33015423"/>
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                           id="a46"
                           x3="7.63611"
                           xFract="0.86388825"
                           y3="4.18649"
                           yFract="0.47362591"
                           z3="4.02745"
                           zFract="0.48672875"/>
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                           id="a47"
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                           xFract="0.67003095"
                           y3="3.11131"
                           yFract="0.35198867"
                           z3="5.29402"
                           zFract="0.63979732"/>
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                           id="a48"
                           x3="7.42815"
                           xFract="0.84036133"
                           y3="4.18922"
                           yFract="0.47393476"
                           z3="7.03864"
                           zFract="0.85063959"/>
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                           xFract="0.65779572"
                           y3="5.72952"
                           yFract="0.64819195"
                           z3="8.26382"
                           zFract="0.99870607"/>
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                           id="a50"
                           x3="7.54248"
                           xFract="0.85329571"
                           y3="7.27363"
                           yFract="0.82288017"
                           z3="1.12706"
                           zFract="0.1362084"/>
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                           x3="6.09915"
                           xFract="0.69000892"
                           y3="5.69344"
                           yFract="0.64411015"
                           z3="2.93609"
                           zFract="0.3548348"/>
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                           id="a52"
                           x3="7.42232"
                           xFract="0.83970177"
                           y3="7.39528"
                           yFract="0.83664268"
                           z3="4.34515"
                           zFract="0.52512369"/>
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                           id="a53"
                           x3="6.00288"
                           xFract="0.67911771"
                           y3="5.71351"
                           yFract="0.64638071"
                           z3="5.64716"
                           zFract="0.68247529"/>
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                           x3="7.12563"
                           xFract="0.80613664"
                           y3="7.28995"
                           yFract="0.82472649"
                           z3="6.90464"
                           zFract="0.83444531"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
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                  <property dictRef="cml:molmass">
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                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.988">
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;s1;;s6;;s2s3s4s8;;s4s6s7s10;s7s10s11;s12;;s8s14;s15;s10s12s13s16;s13s17;s18;s2;s2s4s20;s21;s16s18s19;;s2s8s20;s8s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;s20;s32s34s37;s5s22s38;s5s22s24s40;s1s5s24s41;s20s38;s43;s20s22s26s27s28s38s43s44;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s37s39;s28s34s44s45s46;s39s51;s28s30s34s36s47s48s49s51s52;s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.989">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.74399"
                           xFract="0.98922491"
                           y3="0.32064"
                           yFract="0.03627464"
                           z3="8.18855"
                           zFract="0.98960947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.79873"
                           xFract="0.20349389"
                           y3="1.25732"
                           yFract="0.1422431"
                           z3="1.34523"
                           zFract="0.16257486"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.83348"
                           xFract="0.9993491"
                           y3="0.0960"
                           yFract="0.01086067"
                           z3="2.64649"
                           zFract="0.31983582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3252"
                           xFract="0.1499225"
                           y3="1.50923"
                           yFract="0.17074218"
                           z3="4.23877"
                           zFract="0.51226737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60974"
                           xFract="0.97403695"
                           y3="0.19464"
                           yFract="0.02202001"
                           z3="5.57265"
                           zFract="0.67347055"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72814"
                           xFract="0.1955079"
                           y3="1.29562"
                           yFract="0.14657606"
                           z3="6.99213"
                           zFract="0.84501873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31968"
                           xFract="0.03616603"
                           y3="2.80225"
                           yFract="0.31702409"
                           z3="8.25698"
                           zFract="0.99787943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.44831"
                           xFract="0.16385018"
                           y3="4.39083"
                           yFract="0.4967433"
                           z3="1.39821"
                           zFract="0.16897764"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03179"
                           xFract="0.00359647"
                           y3="2.76275"
                           yFract="0.31255538"
                           z3="2.61445"
                           zFract="0.31596369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77385"
                           xFract="0.20067917"
                           y3="4.21575"
                           yFract="0.47693615"
                           z3="4.32973"
                           zFract="0.52326014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.09128"
                           xFract="0.01032669"
                           y3="2.84414"
                           yFract="0.32176319"
                           z3="5.68817"
                           zFract="0.68743147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.58345"
                           xFract="0.17913884"
                           y3="4.29212"
                           yFract="0.48557604"
                           z3="6.76594"
                           zFract="0.81768302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08269"
                           xFract="0.00935488"
                           y3="5.88741"
                           yFract="0.66605436"
                           z3="8.13387"
                           zFract="0.98300124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32171"
                           xFract="0.14952767"
                           y3="7.71768"
                           yFract="0.87311643"
                           z3="1.17991"
                           zFract="0.14259547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05198"
                           xFract="0.0058806"
                           y3="5.90382"
                           yFract="0.66791085"
                           z3="2.71388"
                           zFract="0.32798009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21847"
                           xFract="0.13784793"
                           y3="7.50206"
                           yFract="0.84872291"
                           z3="4.00795"
                           zFract="0.48437212"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07202"
                           xFract="0.00814777"
                           y3="5.83818"
                           yFract="0.66048487"
                           z3="5.49873"
                           zFract="0.6645371"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19324"
                           xFract="0.13499361"
                           y3="7.62647"
                           yFract="0.86279766"
                           z3="7.05779"
                           zFract="0.85295392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14738"
                           xFract="0.35606934"
                           y3="8.62431"
                           yFract="0.97568528"
                           z3="8.08601"
                           zFract="0.97721723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.4552"
                           xFract="0.5040256"
                           y3="1.46924"
                           yFract="0.16621803"
                           z3="1.43675"
                           zFract="0.17363531"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.02439"
                           xFract="0.34215523"
                           y3="0.0551"
                           yFract="0.00623357"
                           z3="2.82054"
                           zFract="0.34087025"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.55894"
                           xFract="0.51576192"
                           y3="1.40194"
                           yFract="0.15860425"
                           z3="4.11623"
                           zFract="0.49745806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88083"
                           xFract="0.32591401"
                           y3="8.74571"
                           yFract="0.9894195"
                           z3="5.48941"
                           zFract="0.66341076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61088"
                           xFract="0.52163799"
                           y3="1.57206"
                           yFract="0.17785026"
                           z3="6.99847"
                           zFract="0.84578493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97777"
                           xFract="0.33688102"
                           y3="2.99693"
                           yFract="0.33904863"
                           z3="0.10052"
                           zFract="0.01214813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1016"
                           xFract="0.46402213"
                           y3="4.77488"
                           yFract="0.54019164"
                           z3="1.36575"
                           zFract="0.16505476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12451"
                           xFract="0.35348201"
                           y3="2.79798"
                           yFract="0.31654102"
                           z3="2.83922"
                           zFract="0.34312778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13141"
                           xFract="0.4673946"
                           y3="4.7206"
                           yFract="0.53405083"
                           z3="4.20092"
                           zFract="0.50769309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07952"
                           xFract="0.3483922"
                           y3="2.70419"
                           yFract="0.30593037"
                           z3="5.55328"
                           zFract="0.67112963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.17829"
                           xFract="0.47269823"
                           y3="4.59246"
                           yFract="0.5195541"
                           z3="6.64091"
                           zFract="0.80257279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70462"
                           xFract="0.30597902"
                           y3="6.08821"
                           yFract="0.68877126"
                           z3="8.16942"
                           zFract="0.98729756"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43374"
                           xFract="0.50159779"
                           y3="7.28045"
                           yFract="0.82365173"
                           z3="1.36939"
                           zFract="0.16549466"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.58894"
                           xFract="0.29289191"
                           y3="6.10821"
                           yFract="0.6910339"
                           z3="2.70899"
                           zFract="0.32738912"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.66017"
                           xFract="0.52721427"
                           y3="7.18145"
                           yFract="0.81245167"
                           z3="4.21223"
                           zFract="0.50905993"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70235"
                           xFract="0.30572221"
                           y3="6.19745"
                           yFract="0.7011298"
                           z3="5.41167"
                           zFract="0.65401566"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38406"
                           xFract="0.49597739"
                           y3="7.04806"
                           yFract="0.79736099"
                           z3="6.76791"
                           zFract="0.8179211"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.85467"
                           xFract="0.66235042"
                           y3="8.83654"
                           yFract="0.99969528"
                           z3="0.09977"
                           zFract="0.01205749"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.07064"
                           xFract="0.79991551"
                           y3="1.53733"
                           yFract="0.17392119"
                           z3="1.55294"
                           zFract="0.1876772"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.83519"
                           xFract="0.66014661"
                           y3="8.62234"
                           yFract="0.97546241"
                           z3="2.67757"
                           zFract="0.32359192"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.20574"
                           xFract="0.81519964"
                           y3="1.42842"
                           yFract="0.16159998"
                           z3="4.04056"
                           zFract="0.48831313"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.01177"
                           xFract="0.68012345"
                           y3="8.83555"
                           yFract="0.99958328"
                           z3="5.50727"
                           zFract="0.66556919"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.15667"
                           xFract="0.80964826"
                           y3="1.54942"
                           yFract="0.17528895"
                           z3="7.08169"
                           zFract="0.85584231"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92505"
                           xFract="0.67031265"
                           y3="3.09861"
                           yFract="0.35055189"
                           z3="0.29445"
                           zFract="0.03558512"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.55731"
                           xFract="0.85497345"
                           y3="4.39582"
                           yFract="0.49730783"
                           z3="1.38082"
                           zFract="0.16687601"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.73065"
                           xFract="0.64831979"
                           y3="3.28927"
                           yFract="0.37212163"
                           z3="2.6883"
                           zFract="0.32488867"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.65211"
                           xFract="0.86569837"
                           y3="4.19167"
                           yFract="0.47421193"
                           z3="4.01506"
                           zFract="0.48523138"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92234"
                           xFract="0.67000606"
                           y3="3.12663"
                           yFract="0.35372185"
                           z3="5.31344"
                           zFract="0.64214428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.41329"
                           xFract="0.83868019"
                           y3="4.18546"
                           yFract="0.47350938"
                           z3="7.01073"
                           zFract="0.84726659"/>
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                           id="a49"
                           x3="5.82809"
                           xFract="0.65934337"
                           y3="5.73926"
                           yFract="0.64929386"
                           z3="8.25805"
                           zFract="0.99800875"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.56442"
                           xFract="0.85577782"
                           y3="7.28899"
                           yFract="0.82461788"
                           z3="1.14287"
                           zFract="0.13811908"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.11798"
                           xFract="0.6921392"
                           y3="5.70159"
                           yFract="0.64503217"
                           z3="2.95544"
                           zFract="0.3571733"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43195"
                           xFract="0.84079123"
                           y3="7.41378"
                           yFract="0.83873562"
                           z3="4.35045"
                           zFract="0.52576421"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01096"
                           xFract="0.68003181"
                           y3="5.73508"
                           yFract="0.64882096"
                           z3="5.60113"
                           zFract="0.67691243"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.13926"
                           xFract="0.80767863"
                           y3="7.28699"
                           yFract="0.82439162"
                           z3="6.93641"
                           zFract="0.83828481"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;s10s12s13s16;s13s17;s18;s2;s2s4s20;s20s21;s16s18s19;;s2s8s20;s8s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34;s1s5s24;s20s38;s43;s20s22s26s27s28s38s43s44;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s37s39;s28s34s44s45s46;s39s41s51;s28s30s34s36s47s48s49s51s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.990">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.75725"
                           xFract="0.99072504"
                           y3="0.30596"
                           yFract="0.03461386"
                           z3="8.19042"
                           zFract="0.98983547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.78387"
                           xFract="0.20181275"
                           y3="1.24879"
                           yFract="0.14127809"
                           z3="1.33521"
                           zFract="0.16136391"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.82264"
                           xFract="0.99812274"
                           y3="0.08616"
                           yFract="0.00974745"
                           z3="2.66198"
                           zFract="0.32170783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.32724"
                           xFract="0.15015329"
                           y3="1.50681"
                           yFract="0.1704684"
                           z3="4.22776"
                           zFract="0.51093678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60549"
                           xFract="0.97355613"
                           y3="0.20115"
                           yFract="0.0227565"
                           z3="5.5770"
                           zFract="0.67399626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73235"
                           xFract="0.19598419"
                           y3="1.28398"
                           yFract="0.1452592"
                           z3="6.9886"
                           zFract="0.84459212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32354"
                           xFract="0.03660272"
                           y3="2.81057"
                           yFract="0.31796535"
                           z3="8.25043"
                           zFract="0.99708785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.42587"
                           xFract="0.1613115"
                           y3="4.39459"
                           yFract="0.49716867"
                           z3="1.40534"
                           zFract="0.16983932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03283"
                           xFract="0.00371412"
                           y3="2.7478"
                           yFract="0.31086406"
                           z3="2.60717"
                           zFract="0.31508388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75935"
                           xFract="0.19903875"
                           y3="4.22651"
                           yFract="0.47815345"
                           z3="4.31279"
                           zFract="0.52121289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.10328"
                           xFract="0.01168427"
                           y3="2.85695"
                           yFract="0.32321241"
                           z3="5.67483"
                           zFract="0.68581929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.5922"
                           xFract="0.18012874"
                           y3="4.30428"
                           yFract="0.48695172"
                           z3="6.7572"
                           zFract="0.81662677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08058"
                           xFract="0.00911618"
                           y3="5.8756"
                           yFract="0.66471827"
                           z3="8.13683"
                           zFract="0.98335897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.32705"
                           xFract="0.1501318"
                           y3="7.72686"
                           yFract="0.87415498"
                           z3="1.18685"
                           zFract="0.14343419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04483"
                           xFract="0.00507171"
                           y3="5.9121"
                           yFract="0.66884759"
                           z3="2.72569"
                           zFract="0.32940736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21726"
                           xFract="0.13771104"
                           y3="7.48964"
                           yFract="0.84731781"
                           z3="4.0360"
                           zFract="0.48776204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05168"
                           xFract="0.00584666"
                           y3="5.84061"
                           yFract="0.66075978"
                           z3="5.50509"
                           zFract="0.66530573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.19073"
                           xFract="0.13470964"
                           y3="7.62287"
                           yFract="0.86239039"
                           z3="7.04984"
                           zFract="0.85199314"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14367"
                           xFract="0.35564962"
                           y3="8.62884"
                           yFract="0.97619777"
                           z3="8.07707"
                           zFract="0.9761368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.48053"
                           xFract="0.50689124"
                           y3="1.45728"
                           yFract="0.16486497"
                           z3="1.44994"
                           zFract="0.17522936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01734"
                           xFract="0.34135765"
                           y3="0.04374"
                           yFract="0.00494839"
                           z3="2.83299"
                           zFract="0.34237487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.54221"
                           xFract="0.51386922"
                           y3="1.39642"
                           yFract="0.15797976"
                           z3="4.1067"
                           zFract="0.49630633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.8849"
                           xFract="0.32637445"
                           y3="8.74719"
                           yFract="0.98958694"
                           z3="5.50018"
                           zFract="0.66471234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61269"
                           xFract="0.52184276"
                           y3="1.57479"
                           yFract="0.17815911"
                           z3="7.00678"
                           zFract="0.84678922"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.9761"
                           xFract="0.33669209"
                           y3="3.00534"
                           yFract="0.34000007"
                           z3="0.09446"
                           zFract="0.01141576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.0987"
                           xFract="0.46369405"
                           y3="4.77949"
                           yFract="0.54071317"
                           z3="1.36313"
                           zFract="0.16473812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12722"
                           xFract="0.35378859"
                           y3="2.79166"
                           yFract="0.31582603"
                           z3="2.83612"
                           zFract="0.34275314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14312"
                           xFract="0.46871937"
                           y3="4.71412"
                           yFract="0.53331774"
                           z3="4.20714"
                           zFract="0.50844479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07879"
                           xFract="0.34830961"
                           y3="2.68894"
                           yFract="0.30420511"
                           z3="5.54475"
                           zFract="0.67009875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18307"
                           xFract="0.473239"
                           y3="4.59437"
                           yFract="0.51977018"
                           z3="6.63845"
                           zFract="0.8022755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70771"
                           xFract="0.3063286"
                           y3="6.08918"
                           yFract="0.688881"
                           z3="8.17806"
                           zFract="0.98834173"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43381"
                           xFract="0.50160571"
                           y3="7.27192"
                           yFract="0.82268672"
                           z3="1.35786"
                           zFract="0.16410123"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59283"
                           xFract="0.293332"
                           y3="6.11909"
                           yFract="0.69226478"
                           z3="2.72126"
                           zFract="0.32887198"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65719"
                           xFract="0.52687713"
                           y3="7.18393"
                           yFract="0.81273224"
                           z3="4.2101"
                           zFract="0.50880252"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70477"
                           xFract="0.30599599"
                           y3="6.19568"
                           yFract="0.70092955"
                           z3="5.4107"
                           zFract="0.65389843"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38147"
                           xFract="0.49568438"
                           y3="7.0447"
                           yFract="0.79698087"
                           z3="6.76077"
                           zFract="0.81705822"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84874"
                           xFract="0.66167954"
                           y3="8.83612"
                           yFract="0.99964776"
                           z3="0.10691"
                           zFract="0.01292038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.06216"
                           xFract="0.79895615"
                           y3="1.54833"
                           yFract="0.17516564"
                           z3="1.54626"
                           zFract="0.1868699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.84481"
                           xFract="0.66123494"
                           y3="8.61436"
                           yFract="0.97455962"
                           z3="2.68628"
                           zFract="0.32464455"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19888"
                           xFract="0.81442356"
                           y3="1.42063"
                           yFract="0.16071869"
                           z3="4.04359"
                           zFract="0.48867931"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.0015"
                           xFract="0.67896159"
                           y3="8.82969"
                           yFract="0.99892032"
                           z3="5.49998"
                           zFract="0.66468817"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.16646"
                           xFract="0.81075582"
                           y3="1.55975"
                           yFract="0.17645761"
                           z3="7.08975"
                           zFract="0.85681638"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.92324"
                           xFract="0.67010788"
                           y3="3.10419"
                           yFract="0.35118317"
                           z3="0.29422"
                           zFract="0.03555732"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.56858"
                           xFract="0.85624845"
                           y3="4.39549"
                           yFract="0.49727049"
                           z3="1.38067"
                           zFract="0.16685788"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.71663"
                           xFract="0.64673368"
                           y3="3.28957"
                           yFract="0.37215557"
                           z3="2.6684"
                           zFract="0.3224837"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.66024"
                           xFract="0.86661813"
                           y3="4.19499"
                           yFract="0.47458753"
                           z3="4.01031"
                           zFract="0.48465733"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.92111"
                           xFract="0.66986691"
                           y3="3.1339"
                           yFract="0.35454432"
                           z3="5.32396"
                           zFract="0.64341565"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40645"
                           xFract="0.83790636"
                           y3="4.18467"
                           yFract="0.47342001"
                           z3="6.99684"
                           zFract="0.84558794"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.83556"
                           xFract="0.66018847"
                           y3="5.74356"
                           yFract="0.64978032"
                           z3="8.25569"
                           zFract="0.99772353"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.57346"
                           xFract="0.85680054"
                           y3="7.29712"
                           yFract="0.82553764"
                           z3="1.15221"
                           zFract="0.13924784"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1270"
                           xFract="0.69315965"
                           y3="5.70707"
                           yFract="0.64565214"
                           z3="2.96349"
                           zFract="0.35814617"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.43681"
                           xFract="0.84134105"
                           y3="7.42137"
                           yFract="0.83959429"
                           z3="4.35046"
                           zFract="0.52576542"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.01636"
                           xFract="0.68064273"
                           y3="5.74395"
                           yFract="0.64982444"
                           z3="5.5771"
                           zFract="0.67400834"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.14831"
                           xFract="0.80870247"
                           y3="7.28628"
                           yFract="0.82431129"
                           z3="6.95242"
                           zFract="0.84021966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a10 a17" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a35" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a29" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;s10s12s13s16;s13s17;s18;;s2s4s20;s20s21;s16s18s19;;s2s8s20;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s28;s10s12s16s17s18s23s28s30s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34;s1s5s24;s20s38;s43;s20s22s26s27s28s38s43s44;s44s45;s22s24s28s30s40s42s45s46;s42s47;s30s36s48;s37s39;s28s34s44s45s46;s39s41s51;s28s30s34s36s47s48s49s51s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.991">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7689"
                           xFract="0.99204303"
                           y3="0.29174"
                           yFract="0.03300512"
                           z3="8.19346"
                           zFract="0.99020286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.76854"
                           xFract="0.20007843"
                           y3="1.24188"
                           yFract="0.14049635"
                           z3="1.3250"
                           zFract="0.16013001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.8107"
                           xFract="0.99677195"
                           y3="0.07727"
                           yFract="0.00874171"
                           z3="2.67739"
                           zFract="0.32357017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33037"
                           xFract="0.15050739"
                           y3="1.50368"
                           yFract="0.1701143"
                           z3="4.21623"
                           zFract="0.50954334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.60202"
                           xFract="0.97316357"
                           y3="0.20761"
                           yFract="0.02348733"
                           z3="5.58201"
                           zFract="0.67460173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73579"
                           xFract="0.19637336"
                           y3="1.27376"
                           yFract="0.14410299"
                           z3="6.98462"
                           zFract="0.84411112"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32623"
                           xFract="0.03690705"
                           y3="2.81873"
                           yFract="0.31888851"
                           z3="8.24432"
                           zFract="0.99634944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.40442"
                           xFract="0.15888482"
                           y3="4.39838"
                           yFract="0.49759744"
                           z3="1.41255"
                           zFract="0.17071067"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03476"
                           xFract="0.00393247"
                           y3="2.73273"
                           yFract="0.30915916"
                           z3="2.59998"
                           zFract="0.31421495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74332"
                           xFract="0.19722525"
                           y3="4.2374"
                           yFract="0.47938546"
                           z3="4.29478"
                           zFract="0.51903633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.11405"
                           xFract="0.0129027"
                           y3="2.86899"
                           yFract="0.32457452"
                           z3="5.66157"
                           zFract="0.68421678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.60117"
                           xFract="0.18114353"
                           y3="4.31705"
                           yFract="0.48839642"
                           z3="6.74949"
                           zFract="0.815695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07855"
                           xFract="0.00888652"
                           y3="5.86274"
                           yFract="0.66326339"
                           z3="8.13974"
                           zFract="0.98371065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33293"
                           xFract="0.15079701"
                           y3="7.7340"
                           yFract="0.87496274"
                           z3="1.19464"
                           zFract="0.14437563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03772"
                           xFract="0.00426734"
                           y3="5.92036"
                           yFract="0.66978206"
                           z3="2.73755"
                           zFract="0.33084068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21617"
                           xFract="0.13758772"
                           y3="7.47849"
                           yFract="0.84605639"
                           z3="4.06468"
                           zFract="0.4912281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03161"
                           xFract="0.0035761"
                           y3="5.84266"
                           yFract="0.6609917"
                           z3="5.51169"
                           zFract="0.66610336"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18875"
                           xFract="0.13448564"
                           y3="7.6187"
                           yFract="0.86191863"
                           z3="7.03966"
                           zFract="0.85076286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14114"
                           xFract="0.35536339"
                           y3="8.63372"
                           yFract="0.97674985"
                           z3="8.06904"
                           zFract="0.97516635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.50526"
                           xFract="0.50968899"
                           y3="1.44521"
                           yFract="0.16349947"
                           z3="1.46229"
                           zFract="0.17672189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.01065"
                           xFract="0.3406008"
                           y3="0.03102"
                           yFract="0.00350935"
                           z3="2.84611"
                           zFract="0.34396046"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.52655"
                           xFract="0.51209757"
                           y3="1.39075"
                           yFract="0.1573383"
                           z3="4.0978"
                           zFract="0.49523074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.88997"
                           xFract="0.32694803"
                           y3="8.74842"
                           yFract="0.98972609"
                           z3="5.50999"
                           zFract="0.66589791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61432"
                           xFract="0.52202716"
                           y3="1.5774"
                           yFract="0.17845439"
                           z3="7.01466"
                           zFract="0.84774154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97503"
                           xFract="0.33657104"
                           y3="3.01351"
                           yFract="0.34092436"
                           z3="0.08807"
                           zFract="0.01064351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09636"
                           xFract="0.46342932"
                           y3="4.78309"
                           yFract="0.54112045"
                           z3="1.36129"
                           zFract="0.16451575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12878"
                           xFract="0.35396508"
                           y3="2.7865"
                           yFract="0.31524227"
                           z3="2.83282"
                           zFract="0.34235433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15542"
                           xFract="0.4701109"
                           y3="4.70696"
                           yFract="0.53250771"
                           z3="4.21219"
                           zFract="0.5090551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07834"
                           xFract="0.3482587"
                           y3="2.67402"
                           yFract="0.30251718"
                           z3="5.53619"
                           zFract="0.66906425"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.18787"
                           xFract="0.47378203"
                           y3="4.59526"
                           yFract="0.51987087"
                           z3="6.63746"
                           zFract="0.80215585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.7104"
                           xFract="0.30663292"
                           y3="6.0895"
                           yFract="0.6889172"
                           z3="8.18679"
                           zFract="0.98939677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4336"
                           xFract="0.50158195"
                           y3="7.26291"
                           yFract="0.8216674"
                           z3="1.34688"
                           zFract="0.16277427"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.59739"
                           xFract="0.29384788"
                           y3="6.12987"
                           yFract="0.69348434"
                           z3="2.73337"
                           zFract="0.33033551"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.65313"
                           xFract="0.52641782"
                           y3="7.18708"
                           yFract="0.8130886"
                           z3="4.2076"
                           zFract="0.50850038"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70592"
                           xFract="0.30612609"
                           y3="6.19393"
                           yFract="0.70073157"
                           z3="5.40998"
                           zFract="0.65381142"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.3803"
                           xFract="0.49555202"
                           y3="7.04309"
                           yFract="0.79679873"
                           z3="6.75416"
                           zFract="0.81625938"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.84291"
                           xFract="0.66101999"
                           y3="8.83469"
                           yFract="0.99948598"
                           z3="0.11345"
                           zFract="0.01371075"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.05502"
                           xFract="0.79814839"
                           y3="1.55852"
                           yFract="0.17631846"
                           z3="1.5394"
                           zFract="0.18604085"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.85512"
                           xFract="0.66240133"
                           y3="8.60649"
                           yFract="0.97366927"
                           z3="2.69527"
                           zFract="0.32573102"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.19244"
                           xFract="0.81369499"
                           y3="1.41406"
                           yFract="0.15997541"
                           z3="4.04616"
                           zFract="0.4889899"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.98992"
                           xFract="0.67765152"
                           y3="8.82432"
                           yFract="0.99831281"
                           z3="5.49392"
                           zFract="0.6639558"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.17575"
                           xFract="0.81180682"
                           y3="1.57113"
                           yFract="0.17774505"
                           z3="7.0967"
                           zFract="0.85765631"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91958"
                           xFract="0.66969381"
                           y3="3.11043"
                           yFract="0.35188911"
                           z3="0.29226"
                           zFract="0.03532045"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.57992"
                           xFract="0.85753137"
                           y3="4.39548"
                           yFract="0.49726936"
                           z3="1.38015"
                           zFract="0.16679504"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.70243"
                           xFract="0.6451272"
                           y3="3.28958"
                           yFract="0.3721567"
                           z3="2.65007"
                           zFract="0.32026847"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.66832"
                           xFract="0.86753224"
                           y3="4.19856"
                           yFract="0.47499141"
                           z3="4.00646"
                           zFract="0.48419205"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91917"
                           xFract="0.66964743"
                           y3="3.14075"
                           yFract="0.35531927"
                           z3="5.33476"
                           zFract="0.64472087"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.40007"
                           xFract="0.83718458"
                           y3="4.18462"
                           yFract="0.47341435"
                           z3="6.98311"
                           zFract="0.84392863"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.84339"
                           xFract="0.66107429"
                           y3="5.74742"
                           yFract="0.65021701"
                           z3="8.2537"
                           zFract="0.99748304"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58121"
                           xFract="0.85767731"
                           y3="7.30546"
                           yFract="0.82648116"
                           z3="1.1624"
                           zFract="0.14047933"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.13572"
                           xFract="0.69414616"
                           y3="5.71338"
                           yFract="0.646366"
                           z3="2.97037"
                           zFract="0.35897763"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.4417"
                           xFract="0.84189427"
                           y3="7.4279"
                           yFract="0.84033304"
                           z3="4.34876"
                           zFract="0.52555997"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02269"
                           xFract="0.68135885"
                           y3="5.75159"
                           yFract="0.65068877"
                           z3="5.55275"
                           zFract="0.67106557"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.15866"
                           xFract="0.80987339"
                           y3="7.28612"
                           yFract="0.82429319"
                           z3="6.96824"
                           zFract="0.84213155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;s10s12s13s16;s13s17;s18;;s2s4s20;s20s21;s16s18s19;;s2s8s20;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s28;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34;s1s5s24;s20s38;s43;s20s22s26s27s28s38s43s44;s44s45;s22s24s28s30s40s42s46;s42s47;s30s36s48;s37s39;s28s34s44s45s46;s39s41s51;s28s30s34s36s47s48s51s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.992">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.77878"
                           xFract="0.99316078"
                           y3="0.27817"
                           yFract="0.03146992"
                           z3="8.19758"
                           zFract="0.99070078"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7530"
                           xFract="0.19832036"
                           y3="1.23663"
                           yFract="0.1399024"
                           z3="1.31479"
                           zFract="0.1588961"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7978"
                           xFract="0.99531255"
                           y3="0.06927"
                           yFract="0.00783665"
                           z3="2.69268"
                           zFract="0.32541801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33455"
                           xFract="0.15098029"
                           y3="1.49983"
                           yFract="0.16967874"
                           z3="4.2043"
                           zFract="0.50810157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59932"
                           xFract="0.97285811"
                           y3="0.21406"
                           yFract="0.02421703"
                           z3="5.58768"
                           zFract="0.67528696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73832"
                           xFract="0.19665959"
                           y3="1.26516"
                           yFract="0.14313006"
                           z3="6.98026"
                           zFract="0.8435842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3278"
                           xFract="0.03708466"
                           y3="2.82667"
                           yFract="0.31978678"
                           z3="8.23854"
                           zFract="0.99565091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.38414"
                           xFract="0.1565905"
                           y3="4.40223"
                           yFract="0.498033"
                           z3="1.41987"
                           zFract="0.17159531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0375"
                           xFract="0.00424245"
                           y3="2.7176"
                           yFract="0.30744747"
                           z3="2.59292"
                           zFract="0.31336173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72602"
                           xFract="0.19526806"
                           y3="4.24835"
                           yFract="0.48062425"
                           z3="4.2758"
                           zFract="0.51674255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.12363"
                           xFract="0.01398651"
                           y3="2.88023"
                           yFract="0.32584613"
                           z3="5.64846"
                           zFract="0.6826324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61034"
                           xFract="0.18218095"
                           y3="4.33033"
                           yFract="0.48989881"
                           z3="6.74275"
                           zFract="0.81488045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07663"
                           xFract="0.0086693"
                           y3="5.84903"
                           yFract="0.66171235"
                           z3="8.14258"
                           zFract="0.98405387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.33934"
                           xFract="0.15152219"
                           y3="7.73897"
                           yFract="0.87552501"
                           z3="1.20323"
                           zFract="0.14541376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03071"
                           xFract="0.00347428"
                           y3="5.92863"
                           yFract="0.67071766"
                           z3="2.74941"
                           zFract="0.33227399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21512"
                           xFract="0.13746893"
                           y3="7.46874"
                           yFract="0.84495335"
                           z3="4.09387"
                           zFract="0.49475579"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01187"
                           xFract="0.00134288"
                           y3="5.8443"
                           yFract="0.66117724"
                           z3="5.51854"
                           zFract="0.6669312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18732"
                           xFract="0.13432386"
                           y3="7.61385"
                           yFract="0.86136994"
                           z3="7.02741"
                           zFract="0.84928241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.13988"
                           xFract="0.35522085"
                           y3="8.63882"
                           yFract="0.97732682"
                           z3="8.06203"
                           zFract="0.97431917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.52905"
                           xFract="0.5123804"
                           y3="1.43307"
                           yFract="0.16212605"
                           z3="1.47381"
                           zFract="0.17811412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.00425"
                           xFract="0.33987676"
                           y3="0.01708"
                           yFract="0.00193229"
                           z3="2.85965"
                           zFract="0.34559681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.51215"
                           xFract="0.51046847"
                           y3="1.38492"
                           yFract="0.15667874"
                           z3="4.08961"
                           zFract="0.49424096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.89606"
                           xFract="0.32763701"
                           y3="8.74935"
                           yFract="0.9898313"
                           z3="5.51874"
                           zFract="0.66695537"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61578"
                           xFract="0.52219234"
                           y3="1.57993"
                           yFract="0.17874061"
                           z3="7.02209"
                           zFract="0.84863948"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97449"
                           xFract="0.33650995"
                           y3="3.02135"
                           yFract="0.34181131"
                           z3="0.08148"
                           zFract="0.00984709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09458"
                           xFract="0.46322795"
                           y3="4.78567"
                           yFract="0.54141233"
                           z3="1.36023"
                           zFract="0.16438765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12914"
                           xFract="0.35400581"
                           y3="2.78252"
                           yFract="0.314792"
                           z3="2.82925"
                           zFract="0.34192288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16814"
                           xFract="0.47154994"
                           y3="4.69916"
                           yFract="0.53162528"
                           z3="4.21604"
                           zFract="0.50952038"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07806"
                           xFract="0.34822703"
                           y3="2.65965"
                           yFract="0.30089147"
                           z3="5.52764"
                           zFract="0.66803096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.1927"
                           xFract="0.47432846"
                           y3="4.59513"
                           yFract="0.51985616"
                           z3="6.6379"
                           zFract="0.80220903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71262"
                           xFract="0.30688408"
                           y3="6.08924"
                           yFract="0.68888779"
                           z3="8.19555"
                           zFract="0.99045544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43314"
                           xFract="0.50152991"
                           y3="7.25359"
                           yFract="0.82061301"
                           z3="1.33655"
                           zFract="0.16152586"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.6026"
                           xFract="0.29443729"
                           y3="6.14046"
                           yFract="0.69468241"
                           z3="2.74523"
                           zFract="0.33176883"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64794"
                           xFract="0.52583066"
                           y3="7.19085"
                           yFract="0.81351511"
                           z3="4.20473"
                           zFract="0.50815354"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70591"
                           xFract="0.30612496"
                           y3="6.1921"
                           yFract="0.70052454"
                           z3="5.40951"
                           zFract="0.65375461"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38059"
                           xFract="0.49558483"
                           y3="7.0432"
                           yFract="0.79681117"
                           z3="6.74814"
                           zFract="0.81553184"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8373"
                           xFract="0.66038532"
                           y3="8.83225"
                           yFract="0.99920994"
                           z3="0.1193"
                           zFract="0.01441774"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0493"
                           xFract="0.79750128"
                           y3="1.56781"
                           yFract="0.17736945"
                           z3="1.53244"
                           zFract="0.18519972"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.86606"
                           xFract="0.66363899"
                           y3="8.59868"
                           yFract="0.97278571"
                           z3="2.70442"
                           zFract="0.32683682"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18639"
                           xFract="0.81301054"
                           y3="1.40881"
                           yFract="0.15938147"
                           z3="4.0483"
                           zFract="0.48924853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.97714"
                           xFract="0.67620569"
                           y3="8.81946"
                           yFract="0.99776298"
                           z3="5.4892"
                           zFract="0.66338538"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.18454"
                           xFract="0.81280125"
                           y3="1.58336"
                           yFract="0.17912865"
                           z3="7.10257"
                           zFract="0.85836571"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.91414"
                           xFract="0.66907838"
                           y3="3.11741"
                           yFract="0.35267877"
                           z3="0.2885"
                           zFract="0.03486604"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.59118"
                           xFract="0.85880523"
                           y3="4.39571"
                           yFract="0.49729538"
                           z3="1.37932"
                           zFract="0.16669473"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.68819"
                           xFract="0.64351621"
                           y3="3.28943"
                           yFract="0.37213973"
                           z3="2.6335"
                           zFract="0.31826594"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.67626"
                           xFract="0.8684305"
                           y3="4.20223"
                           yFract="0.47540661"
                           z3="4.00343"
                           zFract="0.48382586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91651"
                           xFract="0.6693465"
                           y3="3.14709"
                           yFract="0.35603653"
                           z3="5.34568"
                           zFract="0.64604058"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.39418"
                           xFract="0.83651823"
                           y3="4.18531"
                           yFract="0.47349241"
                           z3="6.96962"
                           zFract="0.84229833"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85153"
                           xFract="0.66199518"
                           y3="5.75079"
                           yFract="0.65059827"
                           z3="8.25207"
                           zFract="0.99728605"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.58766"
                           xFract="0.85840701"
                           y3="7.31389"
                           yFract="0.82743487"
                           z3="1.17335"
                           zFract="0.14180267"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.1441"
                           xFract="0.69509421"
                           y3="5.72044"
                           yFract="0.64716471"
                           z3="2.97599"
                           zFract="0.35965683"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.44659"
                           xFract="0.84244748"
                           y3="7.43342"
                           yFract="0.84095753"
                           z3="4.34545"
                           zFract="0.52515995"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.02991"
                           xFract="0.68217567"
                           y3="5.75809"
                           yFract="0.65142413"
                           z3="5.52835"
                           zFract="0.66811677"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.17017"
                           xFract="0.81117554"
                           y3="7.28657"
                           yFract="0.8243441"
                           z3="6.98368"
                           zFract="0.84399752"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a29" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a38" order="S"/>
                     <bond atomRefs2="a20 a21" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;s10s12s13s16;s13s17;s18;;s2s4s20;s20s21;s16s18s19;;s2s8s20;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34;s1s5s24;s20s38;s43;s20s22s26s27s28s38s43s44;s44s45;s22s24s28s30s40s42s46;s42s47;s30s36s48;s37s39;s28s34s44s45s46;s39s41s51;s28s30s34s36s47s48s51s52;s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.993">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.78675"
                           xFract="0.99406244"
                           y3="0.26539"
                           yFract="0.0300241"
                           z3="8.20266"
                           zFract="0.99131471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.73749"
                           xFract="0.19656569"
                           y3="1.23304"
                           yFract="0.13949626"
                           z3="1.30475"
                           zFract="0.15768274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.78411"
                           xFract="0.99376377"
                           y3="0.06211"
                           yFract="0.00702663"
                           z3="2.70781"
                           zFract="0.32724651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.33972"
                           xFract="0.15156518"
                           y3="1.49527"
                           yFract="0.16916286"
                           z3="4.19207"
                           zFract="0.50662354"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59736"
                           xFract="0.97263637"
                           y3="0.22052"
                           yFract="0.02494786"
                           z3="5.59396"
                           zFract="0.67604592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73981"
                           xFract="0.19682815"
                           y3="1.25834"
                           yFract="0.1423585"
                           z3="6.97555"
                           zFract="0.84301499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32832"
                           xFract="0.03714349"
                           y3="2.83434"
                           yFract="0.3206545"
                           z3="8.23301"
                           zFract="0.99498259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.36519"
                           xFract="0.15444665"
                           y3="4.40617"
                           yFract="0.49847874"
                           z3="1.42734"
                           zFract="0.17249808"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04096"
                           xFract="0.00463389"
                           y3="2.70248"
                           yFract="0.30573692"
                           z3="2.58604"
                           zFract="0.31253026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70768"
                           xFract="0.19319322"
                           y3="4.25928"
                           yFract="0.48186079"
                           z3="4.25597"
                           zFract="0.51434604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13206"
                           xFract="0.01494021"
                           y3="2.8906"
                           yFract="0.32701931"
                           z3="5.63558"
                           zFract="0.68107581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61966"
                           xFract="0.18323534"
                           y3="4.34405"
                           yFract="0.49145098"
                           z3="6.73691"
                           zFract="0.81417467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07485"
                           xFract="0.00846793"
                           y3="5.83468"
                           yFract="0.66008891"
                           z3="8.14532"
                           zFract="0.98438501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.34627"
                           xFract="0.15230619"
                           y3="7.74171"
                           yFract="0.87583499"
                           z3="1.21255"
                           zFract="0.1465401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02387"
                           xFract="0.00270046"
                           y3="5.93695"
                           yFract="0.67165892"
                           z3="2.76122"
                           zFract="0.33370126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21403"
                           xFract="0.13734562"
                           y3="7.46048"
                           yFract="0.84401888"
                           z3="4.12341"
                           zFract="0.49832578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.83175"
                           xFract="0.99915338"
                           y3="5.84546"
                           yFract="0.66130847"
                           z3="5.52568"
                           zFract="0.66779409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18644"
                           xFract="0.13422431"
                           y3="7.60821"
                           yFract="0.86073187"
                           z3="7.01326"
                           zFract="0.84757235"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.1399"
                           xFract="0.35522311"
                           y3="8.64401"
                           yFract="0.97791398"
                           z3="8.05611"
                           zFract="0.97360373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.55162"
                           xFract="0.51493379"
                           y3="1.42095"
                           yFract="0.16075489"
                           z3="1.48454"
                           zFract="0.17941087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99807"
                           xFract="0.3391776"
                           y3="0.00207"
                           yFract="0.00023418"
                           z3="2.87337"
                           zFract="0.34725491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.49918"
                           xFract="0.50900115"
                           y3="1.37895"
                           yFract="0.15600335"
                           z3="4.08217"
                           zFract="0.49334181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.90319"
                           xFract="0.32844364"
                           y3="8.74995"
                           yFract="0.98989918"
                           z3="5.52633"
                           zFract="0.66787264"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61709"
                           xFract="0.52234054"
                           y3="1.58236"
                           yFract="0.17901552"
                           z3="7.02904"
                           zFract="0.84947941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97444"
                           xFract="0.33650429"
                           y3="3.02882"
                           yFract="0.34265641"
                           z3="0.07477"
                           zFract="0.00903617"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09335"
                           xFract="0.4630888"
                           y3="4.78726"
                           yFract="0.54159221"
                           z3="1.35998"
                           zFract="0.16435744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12828"
                           xFract="0.35390851"
                           y3="2.77975"
                           yFract="0.31447863"
                           z3="2.82531"
                           zFract="0.34144672"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18108"
                           xFract="0.47301386"
                           y3="4.69076"
                           yFract="0.53067497"
                           z3="4.21869"
                           zFract="0.50984064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07787"
                           xFract="0.34820553"
                           y3="2.64605"
                           yFract="0.29935288"
                           z3="5.51913"
                           zFract="0.6670025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19756"
                           xFract="0.47487828"
                           y3="4.59402"
                           yFract="0.51973059"
                           z3="6.63973"
                           zFract="0.80243019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71431"
                           xFract="0.30707527"
                           y3="6.08844"
                           yFract="0.68879728"
                           z3="8.20424"
                           zFract="0.99150566"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43248"
                           xFract="0.50145524"
                           y3="7.24411"
                           yFract="0.81954052"
                           z3="1.32696"
                           zFract="0.16036688"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.60843"
                           xFract="0.29509685"
                           y3="6.1508"
                           yFract="0.69585219"
                           z3="2.75678"
                           zFract="0.33316468"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.64161"
                           xFract="0.52511454"
                           y3="7.19516"
                           yFract="0.81400271"
                           z3="4.20146"
                           zFract="0.50775835"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70485"
                           xFract="0.30600504"
                           y3="6.19009"
                           yFract="0.70029715"
                           z3="5.4093"
                           zFract="0.65372924"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38233"
                           xFract="0.49578168"
                           y3="7.04491"
                           yFract="0.79700463"
                           z3="6.74276"
                           zFract="0.81488166"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.83203"
                           xFract="0.65978911"
                           y3="8.82878"
                           yFract="0.99881737"
                           z3="0.12433"
                           zFract="0.01502563"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.0451"
                           xFract="0.79702612"
                           y3="1.5761"
                           yFract="0.17830732"
                           z3="1.52544"
                           zFract="0.18435375"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.87758"
                           xFract="0.66494227"
                           y3="8.59093"
                           yFract="0.97190893"
                           z3="2.71361"
                           zFract="0.32794746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.18068"
                           xFract="0.81236456"
                           y3="1.40496"
                           yFract="0.15894591"
                           z3="4.05001"
                           zFract="0.48945519"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.96331"
                           xFract="0.67464108"
                           y3="8.81508"
                           yFract="0.99726747"
                           z3="5.48591"
                           zFract="0.66298777"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.19281"
                           xFract="0.81373685"
                           y3="1.59627"
                           yFract="0.18058919"
                           z3="7.1074"
                           zFract="0.85894943"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.90696"
                           xFract="0.66826609"
                           y3="3.12516"
                           yFract="0.35355554"
                           z3="0.28294"
                           zFract="0.0341941"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.60223"
                           xFract="0.86005534"
                           y3="4.39612"
                           yFract="0.49734177"
                           z3="1.37822"
                           zFract="0.16656179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.67404"
                           xFract="0.64191539"
                           y3="3.28926"
                           yFract="0.3721205"
                           z3="2.61884"
                           zFract="0.31649424"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.68397"
                           xFract="0.86930275"
                           y3="4.20584"
                           yFract="0.47581501"
                           z3="4.00117"
                           zFract="0.48355273"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.91317"
                           xFract="0.66896864"
                           y3="3.15282"
                           yFract="0.35668477"
                           z3="5.35655"
                           zFract="0.64735425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.3888"
                           xFract="0.83590958"
                           y3="4.18675"
                           yFract="0.47365532"
                           z3="6.95643"
                           zFract="0.84070428"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.85993"
                           xFract="0.66294549"
                           y3="5.75365"
                           yFract="0.65092182"
                           z3="8.25081"
                           zFract="0.99713377"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59285"
                           xFract="0.85899416"
                           y3="7.32233"
                           yFract="0.8283897"
                           z3="1.18495"
                           zFract="0.14320457"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15213"
                           xFract="0.69600266"
                           y3="5.72818"
                           yFract="0.64804035"
                           z3="2.98029"
                           zFract="0.36017649"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45145"
                           xFract="0.8429973"
                           y3="7.43802"
                           yFract="0.84147794"
                           z3="4.34065"
                           zFract="0.52457985"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.03801"
                           xFract="0.68309203"
                           y3="5.7635"
                           yFract="0.65203617"
                           z3="5.50417"
                           zFract="0.66519454"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.1827"
                           xFract="0.81259308"
                           y3="7.28763"
                           yFract="0.82446402"
                           z3="6.99857"
                           zFract="0.84579702"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a40" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a15 a33" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a20 a21" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;;s13;s18;;s2s4s20;s20s21;s16s18s19;;s2s8s20;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s15s16s26s28s32;s23s28;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34s36;s1s5s24;s20s26s38;s43;s20s22s26s27s28s38s43s44;s17s44s45;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s37s39;s28s34s44s45s46;s17s39s41s51;s28s30s34s36s47s48s51s52;s17s41s49s52s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.994">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79273"
                           xFract="0.99473897"
                           y3="0.25349"
                           yFract="0.02867783"
                           z3="8.20855"
                           zFract="0.99202653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.7222"
                           xFract="0.1948359"
                           y3="1.23109"
                           yFract="0.13927565"
                           z3="1.29504"
                           zFract="0.15650925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7698"
                           xFract="0.99214485"
                           y3="0.05574"
                           yFract="0.00630598"
                           z3="2.72273"
                           zFract="0.32904964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.34581"
                           xFract="0.15225415"
                           y3="1.48998"
                           yFract="0.16856439"
                           z3="4.17962"
                           zFract="0.50511892"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59609"
                           xFract="0.97249269"
                           y3="0.2270"
                           yFract="0.02568096"
                           z3="5.6008"
                           zFract="0.67687255"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74015"
                           xFract="0.19686662"
                           y3="1.25339"
                           yFract="0.14179849"
                           z3="6.97055"
                           zFract="0.84241072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32784"
                           xFract="0.03708919"
                           y3="2.84171"
                           yFract="0.32148828"
                           z3="8.22764"
                           zFract="0.99433361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.34772"
                           xFract="0.15247023"
                           y3="4.4102"
                           yFract="0.49893466"
                           z3="1.43498"
                           zFract="0.1734214"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04504"
                           xFract="0.00509546"
                           y3="2.68744"
                           yFract="0.30403541"
                           z3="2.57938"
                           zFract="0.31172538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6885"
                           xFract="0.19102335"
                           y3="4.27013"
                           yFract="0.48308827"
                           z3="4.23542"
                           zFract="0.51186251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.13942"
                           xFract="0.01577286"
                           y3="2.90006"
                           yFract="0.32808953"
                           z3="5.62298"
                           zFract="0.67955307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6291"
                           xFract="0.18430331"
                           y3="4.3581"
                           yFract="0.49304049"
                           z3="6.73187"
                           zFract="0.81356557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07322"
                           xFract="0.00828352"
                           y3="5.81991"
                           yFract="0.65841795"
                           z3="8.14791"
                           zFract="0.98469802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.35366"
                           xFract="0.15314224"
                           y3="7.74219"
                           yFract="0.8758893"
                           z3="1.22254"
                           zFract="0.14774742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01728"
                           xFract="0.00195492"
                           y3="5.94534"
                           yFract="0.67260809"
                           z3="2.77295"
                           zFract="0.33511887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21279"
                           xFract="0.13720534"
                           y3="7.4538"
                           yFract="0.84326316"
                           z3="4.15315"
                           zFract="0.50191995"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.81281"
                           xFract="0.99701066"
                           y3="5.8461"
                           yFract="0.66138088"
                           z3="5.53312"
                           zFract="0.66869323"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1861"
                           xFract="0.13418584"
                           y3="7.60171"
                           yFract="0.85999651"
                           z3="6.99745"
                           zFract="0.84566166"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14121"
                           xFract="0.35537131"
                           y3="8.6492"
                           yFract="0.97850113"
                           z3="8.05135"
                           zFract="0.97302847"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.57272"
                           xFract="0.51732087"
                           y3="1.40888"
                           yFract="0.15938939"
                           z3="1.49453"
                           zFract="0.18061819"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.99202"
                           xFract="0.33849315"
                           y3="8.82535"
                           yFract="0.99842933"
                           z3="2.88705"
                           zFract="0.34890817"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.48776"
                           xFract="0.50770918"
                           y3="1.37282"
                           yFract="0.15530985"
                           z3="4.07553"
                           zFract="0.49253935"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.91137"
                           xFract="0.32936906"
                           y3="8.75019"
                           yFract="0.98992633"
                           z3="5.53272"
                           zFract="0.66864489"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61827"
                           xFract="0.52247404"
                           y3="1.58471"
                           yFract="0.17928138"
                           z3="7.0355"
                           zFract="0.85026011"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97481"
                           xFract="0.33654615"
                           y3="3.03587"
                           yFract="0.34345399"
                           z3="0.06803"
                           zFract="0.00822162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09263"
                           xFract="0.46300734"
                           y3="4.78786"
                           yFract="0.54166009"
                           z3="1.36054"
                           zFract="0.16442511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12618"
                           xFract="0.35367094"
                           y3="2.77815"
                           yFract="0.31429761"
                           z3="2.82095"
                           zFract="0.3409198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19406"
                           xFract="0.47448232"
                           y3="4.6818"
                           yFract="0.52966131"
                           z3="4.22014"
                           zFract="0.51001588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07769"
                           xFract="0.34818517"
                           y3="2.6334"
                           yFract="0.29792176"
                           z3="5.51067"
                           zFract="0.66598009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20248"
                           xFract="0.47543489"
                           y3="4.5920"
                           yFract="0.51950206"
                           z3="6.64287"
                           zFract="0.80280967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71543"
                           xFract="0.30720198"
                           y3="6.08719"
                           yFract="0.68865587"
                           z3="8.21278"
                           zFract="0.99253774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43166"
                           xFract="0.50136248"
                           y3="7.23462"
                           yFract="0.8184669"
                           z3="1.31818"
                           zFract="0.15930579"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.61483"
                           xFract="0.2958209"
                           y3="6.16082"
                           yFract="0.69698577"
                           z3="2.76796"
                           zFract="0.33451581"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.63411"
                           xFract="0.52426605"
                           y3="7.19995"
                           yFract="0.81454461"
                           z3="4.19779"
                           zFract="0.50731482"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70291"
                           xFract="0.30578556"
                           y3="6.18778"
                           yFract="0.70003581"
                           z3="5.40937"
                           zFract="0.6537377"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.38553"
                           xFract="0.4961437"
                           y3="7.04813"
                           yFract="0.79736891"
                           z3="6.73805"
                           zFract="0.81431244"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82722"
                           xFract="0.65924494"
                           y3="8.82428"
                           yFract="0.99830828"
                           z3="0.12845"
                           zFract="0.01552355"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04243"
                           xFract="0.79672406"
                           y3="1.58338"
                           yFract="0.17913092"
                           z3="1.51843"
                           zFract="0.18350657"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.88959"
                           xFract="0.66630099"
                           y3="8.58321"
                           yFract="0.97103555"
                           z3="2.72271"
                           zFract="0.32904722"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17528"
                           xFract="0.81175364"
                           y3="1.40255"
                           yFract="0.15867326"
                           z3="4.05134"
                           zFract="0.48961592"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.94857"
                           xFract="0.67297351"
                           y3="8.81116"
                           yFract="0.99682399"
                           z3="5.4841"
                           zFract="0.66276903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20057"
                           xFract="0.81461475"
                           y3="1.6097"
                           yFract="0.18210855"
                           z3="7.11125"
                           zFract="0.85941472"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.89813"
                           xFract="0.66726713"
                           y3="3.13374"
                           yFract="0.35452622"
                           z3="0.27557"
                           zFract="0.03330342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.61292"
                           xFract="0.86126472"
                           y3="4.39662"
                           yFract="0.49739833"
                           z3="1.37691"
                           zFract="0.16640348"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.66008"
                           xFract="0.64033607"
                           y3="3.28918"
                           yFract="0.37211145"
                           z3="2.60619"
                           zFract="0.31496545"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.69137"
                           xFract="0.87013993"
                           y3="4.20926"
                           yFract="0.47620192"
                           z3="3.99959"
                           zFract="0.48336179"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90917"
                           xFract="0.66851611"
                           y3="3.15786"
                           yFract="0.35725496"
                           z3="5.36724"
                           zFract="0.64864617"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.38398"
                           xFract="0.83536429"
                           y3="4.18894"
                           yFract="0.47390308"
                           z3="6.94361"
                           zFract="0.83915495"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.86856"
                           xFract="0.66392182"
                           y3="5.75597"
                           yFract="0.65118429"
                           z3="8.24991"
                           zFract="0.997025"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59681"
                           xFract="0.85944217"
                           y3="7.33067"
                           yFract="0.82933322"
                           z3="1.19711"
                           zFract="0.14467414"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.15977"
                           xFract="0.69686699"
                           y3="5.7365"
                           yFract="0.64898161"
                           z3="2.98319"
                           zFract="0.36052697"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.45625"
                           xFract="0.84354034"
                           y3="7.4418"
                           yFract="0.84190558"
                           z3="4.33453"
                           zFract="0.52384023"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.04692"
                           xFract="0.68410004"
                           y3="5.76792"
                           yFract="0.65253622"
                           z3="5.48044"
                           zFract="0.66232671"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.19613"
                           xFract="0.81411245"
                           y3="7.28932"
                           yFract="0.82465521"
                           z3="7.01275"
                           zFract="0.84751071"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a46" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
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                     <bond atomRefs2="a18 a23" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a27" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;;s13;s18;;s14s16;s20;s16s18s19s21;;s2s8s20;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s21s26;s8s10s14s15s16s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s22s38;s34s36;s1s5s24;s20s26s38;s43;s20s22s26s27s28s38s43s44;s17s44s45;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s37s39;s28s34s44s45s46;s17s39s41s51;s28s30s34s36s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.995">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79671"
                           xFract="0.99518923"
                           y3="0.24252"
                           yFract="0.02743677"
                           z3="8.21511"
                           zFract="0.99281933"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.70733"
                           xFract="0.19315363"
                           y3="1.23072"
                           yFract="0.13923379"
                           z3="1.28579"
                           zFract="0.15539137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.75505"
                           xFract="0.99047615"
                           y3="0.0501"
                           yFract="0.00566791"
                           z3="2.73737"
                           zFract="0.33081892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.35277"
                           xFract="0.15304155"
                           y3="1.48398"
                           yFract="0.1678856"
                           z3="4.16707"
                           zFract="0.50360222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59545"
                           xFract="0.97242029"
                           y3="0.23354"
                           yFract="0.02642084"
                           z3="5.60816"
                           zFract="0.67776203"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73924"
                           xFract="0.19676367"
                           y3="1.25038"
                           yFract="0.14145797"
                           z3="6.96531"
                           zFract="0.84177745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32645"
                           xFract="0.03693194"
                           y3="2.84878"
                           yFract="0.32228813"
                           z3="8.22236"
                           zFract="0.99369551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.33186"
                           xFract="0.15067596"
                           y3="4.41432"
                           yFract="0.49940077"
                           z3="1.44284"
                           zFract="0.1743713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04964"
                           xFract="0.00561587"
                           y3="2.67256"
                           yFract="0.30235201"
                           z3="2.57297"
                           zFract="0.31095072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66868"
                           xFract="0.18878107"
                           y3="4.28085"
                           yFract="0.48430104"
                           z3="4.21424"
                           zFract="0.50930285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.14578"
                           xFract="0.01649238"
                           y3="2.90857"
                           yFract="0.32905229"
                           z3="5.61071"
                           zFract="0.6780702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63857"
                           xFract="0.18537467"
                           y3="4.37234"
                           yFract="0.49465149"
                           z3="6.72757"
                           zFract="0.8130459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07176"
                           xFract="0.00811835"
                           y3="5.80492"
                           yFract="0.6567221"
                           z3="8.15033"
                           zFract="0.98499048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36146"
                           xFract="0.15402467"
                           y3="7.7404"
                           yFract="0.87568679"
                           z3="1.23316"
                           zFract="0.14903088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01101"
                           xFract="0.00124558"
                           y3="5.95383"
                           yFract="0.67356858"
                           z3="2.78457"
                           zFract="0.33652318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.21133"
                           xFract="0.13704016"
                           y3="7.44878"
                           yFract="0.84269524"
                           z3="4.18292"
                           zFract="0.50551774"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.79433"
                           xFract="0.99491998"
                           y3="5.8462"
                           yFract="0.66139219"
                           z3="5.54088"
                           zFract="0.66963105"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18629"
                           xFract="0.13420734"
                           y3="7.59436"
                           yFract="0.85916499"
                           z3="6.9802"
                           zFract="0.84357695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14375"
                           xFract="0.35565867"
                           y3="8.65428"
                           yFract="0.97907584"
                           z3="8.04783"
                           zFract="0.97260306"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.59209"
                           xFract="0.51951224"
                           y3="1.39693"
                           yFract="0.15803746"
                           z3="1.50381"
                           zFract="0.1817397"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98605"
                           xFract="0.33781775"
                           y3="8.80858"
                           yFract="0.99653211"
                           z3="2.90051"
                           zFract="0.35053485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.47798"
                           xFract="0.50660275"
                           y3="1.36656"
                           yFract="0.15460164"
                           z3="4.06967"
                           zFract="0.49183115"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.9206"
                           xFract="0.33041326"
                           y3="8.75008"
                           yFract="0.98991389"
                           z3="5.53786"
                           zFract="0.66926608"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.61932"
                           xFract="0.52259282"
                           y3="1.58699"
                           yFract="0.17953932"
                           z3="7.04144"
                           zFract="0.85097798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97555"
                           xFract="0.33662987"
                           y3="3.04247"
                           yFract="0.34420066"
                           z3="0.06133"
                           zFract="0.0074119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09243"
                           xFract="0.46298471"
                           y3="4.78751"
                           yFract="0.54162049"
                           z3="1.36191"
                           zFract="0.16459068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.12285"
                           xFract="0.35329421"
                           y3="2.7777"
                           yFract="0.3142467"
                           z3="2.8161"
                           zFract="0.34033367"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20691"
                           xFract="0.47593606"
                           y3="4.67234"
                           yFract="0.52859108"
                           z3="4.22045"
                           zFract="0.51005334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07746"
                           xFract="0.34815915"
                           y3="2.62188"
                           yFract="0.29661848"
                           z3="5.5023"
                           zFract="0.66496855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20747"
                           xFract="0.47599942"
                           y3="4.58914"
                           yFract="0.5191785"
                           z3="6.64726"
                           zFract="0.80334021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71595"
                           xFract="0.3072608"
                           y3="6.08552"
                           yFract="0.68846694"
                           z3="8.22109"
                           zFract="0.99354203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.43071"
                           xFract="0.501255"
                           y3="7.22523"
                           yFract="0.81740459"
                           z3="1.3103"
                           zFract="0.15835347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62175"
                           xFract="0.29660377"
                           y3="6.1705"
                           yFract="0.69808089"
                           z3="2.77874"
                           zFract="0.3358186"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.62546"
                           xFract="0.52328745"
                           y3="7.20512"
                           yFract="0.8151295"
                           z3="4.19373"
                           zFract="0.50682416"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.70029"
                           xFract="0.30548916"
                           y3="6.18506"
                           yFract="0.69972809"
                           z3="5.40974"
                           zFract="0.65378241"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39015"
                           xFract="0.49666637"
                           y3="7.05271"
                           yFract="0.79788706"
                           z3="6.73401"
                           zFract="0.81382419"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.82298"
                           xFract="0.65876527"
                           y3="8.81875"
                           yFract="0.99768266"
                           z3="0.13158"
                           zFract="0.01590182"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04132"
                           xFract="0.79659848"
                           y3="1.58962"
                           yFract="0.17983686"
                           z3="1.51142"
                           zFract="0.18265939"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.90205"
                           xFract="0.66771061"
                           y3="8.57553"
                           yFract="0.9701667"
                           z3="2.73164"
                           zFract="0.33012644"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.17016"
                           xFract="0.81117441"
                           y3="1.40163"
                           yFract="0.15856918"
                           z3="4.05234"
                           zFract="0.48973677"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.9331"
                           xFract="0.67122336"
                           y3="8.80768"
                           yFract="0.99643029"
                           z3="5.48378"
                           zFract="0.66273035"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.20781"
                           xFract="0.81543383"
                           y3="1.62349"
                           yFract="0.18366864"
                           z3="7.11416"
                           zFract="0.8597664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.88775"
                           xFract="0.66609282"
                           y3="3.14313"
                           yFract="0.35558852"
                           z3="0.26648"
                           zFract="0.03220486"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.62311"
                           xFract="0.86241754"
                           y3="4.39713"
                           yFract="0.49745603"
                           z3="1.37544"
                           zFract="0.16622582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.64645"
                           xFract="0.63879408"
                           y3="3.28927"
                           yFract="0.37212163"
                           z3="2.59562"
                           zFract="0.31368803"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.69839"
                           xFract="0.87093411"
                           y3="4.21237"
                           yFract="0.47655376"
                           z3="3.99861"
                           zFract="0.48324335"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.90454"
                           xFract="0.66799231"
                           y3="3.16211"
                           yFract="0.35773577"
                           z3="5.37764"
                           zFract="0.64990303"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37976"
                           xFract="0.83488687"
                           y3="4.19188"
                           yFract="0.47423569"
                           z3="6.93123"
                           zFract="0.83765879"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.87736"
                           xFract="0.66491738"
                           y3="5.75774"
                           yFract="0.65138453"
                           z3="8.24937"
                           zFract="0.99695974"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59956"
                           xFract="0.85975328"
                           y3="7.3388"
                           yFract="0.83025299"
                           z3="1.20972"
                           zFract="0.14619809"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.16701"
                           xFract="0.69768606"
                           y3="5.74534"
                           yFract="0.6499817"
                           z3="2.98462"
                           zFract="0.36069979"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46097"
                           xFract="0.84407432"
                           y3="7.44488"
                           yFract="0.84225403"
                           z3="4.32725"
                           zFract="0.52296043"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.05659"
                           xFract="0.68519403"
                           y3="5.77141"
                           yFract="0.65293105"
                           z3="5.45741"
                           zFract="0.65954347"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.21033"
                           xFract="0.81571892"
                           y3="7.29164"
                           yFract="0.82491768"
                           z3="7.0261"
                           zFract="0.8491241"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a16 a23" order="S"/>
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                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
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                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;;s13;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s28;s12s28s29;s12s13s18s19s30;s21s26;s8s10s14s15s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s43;s20s22s26s27s28s38s43s44;s17s44s45;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s37s39;s28s34s44s45s46;s17s39s41s51;s28s30s34s36s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.996">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79868"
                           xFract="0.9954121"
                           y3="0.23247"
                           yFract="0.02629979"
                           z3="8.22218"
                           zFract="0.99367376"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.69304"
                           xFract="0.19153697"
                           y3="1.23188"
                           yFract="0.13936503"
                           z3="1.27711"
                           zFract="0.15434236"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.74005"
                           xFract="0.98877917"
                           y3="0.04516"
                           yFract="0.00510904"
                           z3="2.75167"
                           zFract="0.33254712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.36052"
                           xFract="0.15391832"
                           y3="1.47729"
                           yFract="0.16712874"
                           z3="4.15453"
                           zFract="0.50208672"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59537"
                           xFract="0.97241124"
                           y3="0.24013"
                           yFract="0.02716638"
                           z3="5.61596"
                           zFract="0.67870468"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73705"
                           xFract="0.19651591"
                           y3="1.24932"
                           yFract="0.14133805"
                           z3="6.95986"
                           zFract="0.84111881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.3242"
                           xFract="0.03667739"
                           y3="2.85554"
                           yFract="0.3230529"
                           z3="8.21711"
                           zFract="0.99306103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.31774"
                           xFract="0.14907854"
                           y3="4.41852"
                           yFract="0.49987592"
                           z3="1.45094"
                           zFract="0.17535021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05467"
                           xFract="0.00618493"
                           y3="2.65792"
                           yFract="0.30069576"
                           z3="2.56685"
                           zFract="0.3102111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.64838"
                           xFract="0.1864845"
                           y3="4.29142"
                           yFract="0.48549685"
                           z3="4.19255"
                           zFract="0.50668155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15123"
                           xFract="0.01710895"
                           y3="2.91612"
                           yFract="0.32990643"
                           z3="5.59883"
                           zFract="0.67663447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64801"
                           xFract="0.18644264"
                           y3="4.38666"
                           yFract="0.49627154"
                           z3="6.7239"
                           zFract="0.81260237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07048"
                           xFract="0.00797354"
                           y3="5.78993"
                           yFract="0.65502625"
                           z3="8.15252"
                           zFract="0.98525515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.36963"
                           xFract="0.15494896"
                           y3="7.73642"
                           yFract="0.87523652"
                           z3="1.24432"
                           zFract="0.1503796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00514"
                           xFract="0.0005815"
                           y3="5.96244"
                           yFract="0.67454265"
                           z3="2.79603"
                           zFract="0.33790815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.20956"
                           xFract="0.13683992"
                           y3="7.44545"
                           yFract="0.84231851"
                           z3="4.21258"
                           zFract="0.50910223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.77635"
                           xFract="0.99288586"
                           y3="5.84571"
                           yFract="0.66133675"
                           z3="5.54893"
                           zFract="0.67060392"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18698"
                           xFract="0.1342854"
                           y3="7.58616"
                           yFract="0.85823731"
                           z3="6.96176"
                           zFract="0.84134843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.14747"
                           xFract="0.35607952"
                           y3="8.65921"
                           yFract="0.97963358"
                           z3="8.04555"
                           zFract="0.97232752"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.60956"
                           xFract="0.52148866"
                           y3="1.38512"
                           yFract="0.15670137"
                           z3="1.51245"
                           zFract="0.18278387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.98011"
                           xFract="0.33714575"
                           y3="8.79112"
                           yFract="0.99455682"
                           z3="2.91356"
                           zFract="0.35211198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46991"
                           xFract="0.50568977"
                           y3="1.36018"
                           yFract="0.15387986"
                           z3="4.06458"
                           zFract="0.49121601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.93086"
                           xFract="0.331574"
                           y3="8.74961"
                           yFract="0.98986072"
                           z3="5.54176"
                           zFract="0.6697374"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62025"
                           xFract="0.52269804"
                           y3="1.58919"
                           yFract="0.17978821"
                           z3="7.04687"
                           zFract="0.85163421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97659"
                           xFract="0.33674752"
                           y3="3.04859"
                           yFract="0.34489303"
                           z3="0.05474"
                           zFract="0.00661548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.0927"
                           xFract="0.46301526"
                           y3="4.78624"
                           yFract="0.54147681"
                           z3="1.36407"
                           zFract="0.16485173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11832"
                           xFract="0.35278172"
                           y3="2.77837"
                           yFract="0.3143225"
                           z3="2.81071"
                           zFract="0.33968227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21948"
                           xFract="0.47735813"
                           y3="4.66244"
                           yFract="0.52747108"
                           z3="4.21964"
                           zFract="0.50995545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07712"
                           xFract="0.34812068"
                           y3="2.61163"
                           yFract="0.29545888"
                           z3="5.49405"
                           zFract="0.66397151"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21255"
                           xFract="0.47657413"
                           y3="4.58554"
                           yFract="0.51877123"
                           z3="6.65283"
                           zFract="0.80401336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71586"
                           xFract="0.30725062"
                           y3="6.08351"
                           yFract="0.68823954"
                           z3="8.22908"
                           zFract="0.99450764"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.4297"
                           xFract="0.50114074"
                           y3="7.21608"
                           yFract="0.81636943"
                           z3="1.30337"
                           zFract="0.15751596"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.62914"
                           xFract="0.29743982"
                           y3="6.17977"
                           yFract="0.69912962"
                           z3="2.78911"
                           zFract="0.33707185"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.61567"
                           xFract="0.52217989"
                           y3="7.21058"
                           yFract="0.8157472"
                           z3="4.18931"
                           zFract="0.50628999"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69721"
                           xFract="0.30514071"
                           y3="6.18183"
                           yFract="0.69936268"
                           z3="5.41045"
                           zFract="0.65386822"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.39616"
                           xFract="0.49734629"
                           y3="7.05848"
                           yFract="0.79853983"
                           z3="6.73066"
                           zFract="0.81341934"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81938"
                           xFract="0.65835799"
                           y3="8.81222"
                           yFract="0.99694391"
                           z3="0.13364"
                           zFract="0.01615077"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04173"
                           xFract="0.79664487"
                           y3="1.59486"
                           yFract="0.18042967"
                           z3="1.5044"
                           zFract="0.181811"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.91486"
                           xFract="0.66915983"
                           y3="8.56789"
                           yFract="0.96930237"
                           z3="2.74027"
                           zFract="0.3311694"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16527"
                           xFract="0.81062119"
                           y3="1.4022"
                           yFract="0.15863366"
                           z3="4.05307"
                           zFract="0.489825"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.91706"
                           xFract="0.66940872"
                           y3="8.80462"
                           yFract="0.99608411"
                           z3="5.48495"
                           zFract="0.66287175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.21451"
                           xFract="0.81619181"
                           y3="1.6375"
                           yFract="0.18525362"
                           z3="7.11618"
                           zFract="0.86001052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8759"
                           xFract="0.66475221"
                           y3="3.15333"
                           yFract="0.35674247"
                           z3="0.25576"
                           zFract="0.03090932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.63263"
                           xFract="0.86349456"
                           y3="4.39755"
                           yFract="0.49750354"
                           z3="1.37388"
                           zFract="0.16603729"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.63326"
                           xFract="0.63730187"
                           y3="3.28958"
                           yFract="0.3721567"
                           z3="2.58713"
                           zFract="0.31266199"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.70495"
                           xFract="0.87167626"
                           y3="4.21507"
                           yFract="0.47685922"
                           z3="3.99814"
                           zFract="0.48318655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89928"
                           xFract="0.66739724"
                           y3="3.16551"
                           yFract="0.35812042"
                           z3="5.38764"
                           zFract="0.65111156"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37614"
                           xFract="0.83447733"
                           y3="4.19554"
                           yFract="0.47464975"
                           z3="6.91935"
                           zFract="0.83622306"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.8863"
                           xFract="0.66592878"
                           y3="5.75898"
                           yFract="0.65152482"
                           z3="8.24917"
                           zFract="0.99693557"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60115"
                           xFract="0.85993316"
                           y3="7.34661"
                           yFract="0.83113655"
                           z3="1.22268"
                           zFract="0.14776434"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.17381"
                           xFract="0.69845536"
                           y3="5.75461"
                           yFract="0.65103043"
                           z3="2.9845"
                           zFract="0.36068528"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.46555"
                           xFract="0.84459246"
                           y3="7.44738"
                           yFract="0.84253686"
                           z3="4.31902"
                           zFract="0.52196581"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.06694"
                           xFract="0.68636494"
                           y3="5.77405"
                           yFract="0.65322972"
                           z3="5.43527"
                           zFract="0.65686778"/>
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                           id="a54"
                           x3="7.22521"
                           xFract="0.81740232"
                           y3="7.29459"
                           yFract="0.82525142"
                           z3="7.03851"
                           zFract="0.85062388"/>
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                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a26 a33" order="S"/>
                     <bond atomRefs2="a26 a45" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a33" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;s8;s15;;s13;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s28s29;s12s13s18s19s30;s21s26;s8s10s14s15s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s43;s20s26s27s28s38s43s44;s17s44s45;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s37s39;s28s34s44s45s46;s17s39s41s51;s28s30s34s36s46s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.997">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79873"
                           xFract="0.99541776"
                           y3="0.22333"
                           yFract="0.02526577"
                           z3="8.22963"
                           zFract="0.99457411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.67947"
                           xFract="0.19000177"
                           y3="1.23444"
                           yFract="0.13965464"
                           z3="1.26909"
                           zFract="0.15337312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.7250"
                           xFract="0.98707654"
                           y3="0.0409"
                           yFract="0.0046271"
                           z3="2.76556"
                           zFract="0.33422576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.3690"
                           xFract="0.15487768"
                           y3="1.46992"
                           yFract="0.16629496"
                           z3="4.14209"
                           zFract="0.50058332"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59578"
                           xFract="0.97245762"
                           y3="0.24678"
                           yFract="0.02791871"
                           z3="5.62413"
                           zFract="0.67969205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73354"
                           xFract="0.19611882"
                           y3="1.25015"
                           yFract="0.14143195"
                           z3="6.95426"
                           zFract="0.84044203"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.32119"
                           xFract="0.03633686"
                           y3="2.86201"
                           yFract="0.32378486"
                           z3="8.21184"
                           zFract="0.99242414"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.30545"
                           xFract="0.14768815"
                           y3="4.42278"
                           yFract="0.50035786"
                           z3="1.45931"
                           zFract="0.17636175"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06004"
                           xFract="0.00679244"
                           y3="2.6436"
                           yFract="0.29907571"
                           z3="2.56106"
                           zFract="0.30951136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.62774"
                           xFract="0.18414945"
                           y3="4.30181"
                           yFract="0.48667229"
                           z3="4.17046"
                           zFract="0.50401191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15587"
                           xFract="0.01763388"
                           y3="2.92267"
                           yFract="0.33064745"
                           z3="5.58739"
                           zFract="0.67525192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65737"
                           xFract="0.18750155"
                           y3="4.40092"
                           yFract="0.4978848"
                           z3="6.72077"
                           zFract="0.8122241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06941"
                           xFract="0.00785249"
                           y3="5.77512"
                           yFract="0.65335077"
                           z3="8.15444"
                           zFract="0.98548718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.37807"
                           xFract="0.15590379"
                           y3="7.73035"
                           yFract="0.87454981"
                           z3="1.25595"
                           zFract="0.15178512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83897"
                           xFract="0.99997019"
                           y3="5.9712"
                           yFract="0.67553369"
                           z3="2.80731"
                           zFract="0.33927137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.20739"
                           xFract="0.13659442"
                           y3="7.44386"
                           yFract="0.84213863"
                           z3="4.24195"
                           zFract="0.51265168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.75892"
                           xFract="0.99091397"
                           y3="5.84464"
                           yFract="0.6612157"
                           z3="5.55728"
                           zFract="0.67161304"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18814"
                           xFract="0.13441663"
                           y3="7.57718"
                           yFract="0.85722139"
                           z3="6.94237"
                           zFract="0.83900509"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15224"
                           xFract="0.35661916"
                           y3="8.66393"
                           yFract="0.98016757"
                           z3="8.04455"
                           zFract="0.97220667"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.62499"
                           xFract="0.52323428"
                           y3="1.37352"
                           yFract="0.15538904"
                           z3="1.52048"
                           zFract="0.18375432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.97417"
                           xFract="0.33647375"
                           y3="8.7731"
                           yFract="0.99251819"
                           z3="2.92607"
                           zFract="0.35362385"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.46357"
                           xFract="0.50497252"
                           y3="1.3537"
                           yFract="0.15314676"
                           z3="4.06021"
                           zFract="0.49068789"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.94212"
                           xFract="0.33284787"
                           y3="8.74882"
                           yFract="0.98977134"
                           z3="5.54445"
                           zFract="0.6700625"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62106"
                           xFract="0.52278967"
                           y3="1.5913"
                           yFract="0.18002692"
                           z3="7.05177"
                           zFract="0.85222639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97789"
                           xFract="0.3368946"
                           y3="3.0542"
                           yFract="0.3455277"
                           z3="0.04831"
                           zFract="0.0058384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09343"
                           xFract="0.46309785"
                           y3="4.78408"
                           yFract="0.54123245"
                           z3="1.36703"
                           zFract="0.16520945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.11262"
                           xFract="0.35213687"
                           y3="2.78009"
                           yFract="0.31451709"
                           z3="2.80476"
                           zFract="0.33896319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23163"
                           xFract="0.47873269"
                           y3="4.65219"
                           yFract="0.52631147"
                           z3="4.21778"
                           zFract="0.50973067"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07663"
                           xFract="0.34806525"
                           y3="2.60279"
                           yFract="0.29445879"
                           z3="5.48595"
                           zFract="0.66299261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21774"
                           xFract="0.47716128"
                           y3="4.58131"
                           yFract="0.51829268"
                           z3="6.65948"
                           zFract="0.80481703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71516"
                           xFract="0.30717143"
                           y3="6.08121"
                           yFract="0.68797934"
                           z3="8.23669"
                           zFract="0.99542733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42865"
                           xFract="0.50102195"
                           y3="7.20725"
                           yFract="0.81537047"
                           z3="1.29744"
                           zFract="0.1567993"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.63693"
                           xFract="0.29832112"
                           y3="6.18861"
                           yFract="0.70012971"
                           z3="2.79906"
                           zFract="0.33827433"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.60479"
                           xFract="0.52094902"
                           y3="7.21623"
                           yFract="0.8163864"
                           z3="4.18454"
                           zFract="0.50571352"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69392"
                           xFract="0.30476851"
                           y3="6.1780"
                           yFract="0.69892938"
                           z3="5.41151"
                           zFract="0.65399632"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.40349"
                           xFract="0.49817555"
                           y3="7.06529"
                           yFract="0.79931026"
                           z3="6.72799"
                           zFract="0.81309666"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8165"
                           xFract="0.65803217"
                           y3="8.80469"
                           yFract="0.99609203"
                           z3="0.13459"
                           zFract="0.01626558"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04361"
                           xFract="0.79685756"
                           y3="1.59916"
                           yFract="0.18091614"
                           z3="1.49735"
                           zFract="0.18095899"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.92797"
                           xFract="0.67064299"
                           y3="8.56031"
                           yFract="0.96844483"
                           z3="2.74853"
                           zFract="0.33216764"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.16056"
                           xFract="0.81008834"
                           y3="1.40428"
                           yFract="0.15886898"
                           z3="4.05362"
                           zFract="0.48989147"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.90063"
                           xFract="0.66754996"
                           y3="8.80193"
                           yFract="0.99577978"
                           z3="5.48757"
                           zFract="0.66318839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22067"
                           xFract="0.8168887"
                           y3="1.65163"
                           yFract="0.18685217"
                           z3="7.11737"
                           zFract="0.86015434"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.86272"
                           xFract="0.66326113"
                           y3="3.16431"
                           yFract="0.35798466"
                           z3="0.24355"
                           zFract="0.02943371"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64135"
                           xFract="0.86448107"
                           y3="4.3978"
                           yFract="0.49753183"
                           z3="1.37232"
                           zFract="0.16584876"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.62063"
                           xFract="0.63587301"
                           y3="3.29015"
                           yFract="0.37222119"
                           z3="2.58071"
                           zFract="0.31188612"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.71097"
                           xFract="0.87235731"
                           y3="4.21727"
                           yFract="0.47710811"
                           z3="3.99811"
                           zFract="0.48318292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.89344"
                           xFract="0.66673654"
                           y3="3.16801"
                           yFract="0.35840325"
                           z3="5.39717"
                           zFract="0.65226329"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37317"
                           xFract="0.83414133"
                           y3="4.19992"
                           yFract="0.47514527"
                           z3="6.90803"
                           zFract="0.834855"/>
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                           id="a49"
                           x3="5.89537"
                           xFract="0.66695489"
                           y3="5.75969"
                           yFract="0.65160514"
                           z3="8.24933"
                           zFract="0.99695491"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.60161"
                           xFract="0.8599852"
                           y3="7.3540"
                           yFract="0.83197259"
                           z3="1.23588"
                           zFract="0.1493596"/>
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                           id="a51"
                           x3="6.18016"
                           xFract="0.69917375"
                           y3="5.76424"
                           yFract="0.65211989"
                           z3="2.98278"
                           zFract="0.36047742"/>
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                           id="a52"
                           x3="7.46996"
                           xFract="0.84509138"
                           y3="7.44942"
                           yFract="0.84276764"
                           z3="4.31007"
                           zFract="0.52088417"/>
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                           id="a53"
                           x3="6.07784"
                           xFract="0.68759808"
                           y3="5.77593"
                           yFract="0.65344241"
                           z3="5.4142"
                           zFract="0.65432141"/>
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                           id="a54"
                           x3="7.24065"
                           xFract="0.81914908"
                           y3="7.29816"
                           yFract="0.8256553"
                           z3="7.04988"
                           zFract="0.85199798"/>
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                     <bond atomRefs2="a28 a29" order="S"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a35" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a36" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a39" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
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                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;;s4s6s7s10;s7s10s11;s12;;;;;s13;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s28s29;s12s13s18s19s30;s21s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s15s43;s20s26s27s28s38s43s44;s15s17s44;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s15s37s39;s15s28s34s44s45s46;s15s17s39s41s51;s17s28s30s34s36s46s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.998">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.79694"
                           xFract="0.99521525"
                           y3="0.21503"
                           yFract="0.02432677"
                           z3="8.23732"
                           zFract="0.99550347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.66675"
                           xFract="0.18856273"
                           y3="1.23828"
                           yFract="0.14008907"
                           z3="1.2618"
                           zFract="0.15249211"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.71009"
                           xFract="0.98538974"
                           y3="0.03731"
                           yFract="0.00422095"
                           z3="2.77895"
                           zFract="0.33584398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.37814"
                           xFract="0.15591171"
                           y3="1.46188"
                           yFract="0.16538538"
                           z3="4.12984"
                           zFract="0.49910287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59659"
                           xFract="0.97254926"
                           y3="0.25352"
                           yFract="0.02868122"
                           z3="5.63259"
                           zFract="0.68071446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72874"
                           xFract="0.19557578"
                           y3="1.25278"
                           yFract="0.14172948"
                           z3="6.94856"
                           zFract="0.83975317"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31747"
                           xFract="0.03591601"
                           y3="2.86824"
                           yFract="0.32448967"
                           z3="8.20652"
                           zFract="0.9917812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.29507"
                           xFract="0.14651384"
                           y3="4.4271"
                           yFract="0.50084659"
                           z3="1.46797"
                           zFract="0.17740833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06567"
                           xFract="0.00742938"
                           y3="2.62968"
                           yFract="0.29750091"
                           z3="2.55562"
                           zFract="0.30885392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.60689"
                           xFract="0.18179065"
                           y3="4.31199"
                           yFract="0.48782397"
                           z3="4.14805"
                           zFract="0.5013036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.15979"
                           xFract="0.01807736"
                           y3="2.92819"
                           yFract="0.33127194"
                           z3="5.57643"
                           zFract="0.67392737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66655"
                           xFract="0.1885401"
                           y3="4.41497"
                           yFract="0.4994743"
                           z3="6.71812"
                           zFract="0.81190384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06854"
                           xFract="0.00775407"
                           y3="5.76067"
                           yFract="0.65171601"
                           z3="8.15606"
                           zFract="0.98568297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.38671"
                           xFract="0.15688125"
                           y3="7.72233"
                           yFract="0.87364249"
                           z3="1.26796"
                           zFract="0.15323656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.83409"
                           xFract="0.99941811"
                           y3="5.98011"
                           yFract="0.67654169"
                           z3="2.81835"
                           zFract="0.34060558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.20476"
                           xFract="0.13629689"
                           y3="7.44402"
                           yFract="0.84215673"
                           z3="4.2709"
                           zFract="0.51615037"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.74208"
                           xFract="0.98900883"
                           y3="5.84298"
                           yFract="0.6610279"
                           z3="5.5659"
                           zFract="0.67265479"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.18973"
                           xFract="0.13459651"
                           y3="7.5675"
                           yFract="0.85612627"
                           z3="6.92233"
                           zFract="0.8365832"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.15795"
                           xFract="0.35726514"
                           y3="8.66843"
                           yFract="0.98067666"
                           z3="8.0448"
                           zFract="0.97223688"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.63826"
                           xFract="0.52473554"
                           y3="1.36214"
                           yFract="0.1541016"
                           z3="1.52795"
                           zFract="0.18465709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9682"
                           xFract="0.33579835"
                           y3="8.75465"
                           yFract="0.9904309"
                           z3="2.93791"
                           zFract="0.35505475"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45897"
                           xFract="0.50445211"
                           y3="1.34716"
                           yFract="0.15240688"
                           z3="4.05648"
                           zFract="0.4902371"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.95435"
                           xFract="0.33423147"
                           y3="8.74774"
                           yFract="0.98964916"
                           z3="5.54598"
                           zFract="0.6702474"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62175"
                           xFract="0.52286774"
                           y3="1.59333"
                           yFract="0.18025658"
                           z3="7.05614"
                           zFract="0.85275452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.97939"
                           xFract="0.33706429"
                           y3="3.0593"
                           yFract="0.34610467"
                           z3="0.04209"
                           zFract="0.0050867"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09457"
                           xFract="0.46322682"
                           y3="4.78108"
                           yFract="0.54089305"
                           z3="1.37074"
                           zFract="0.16565781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.10581"
                           xFract="0.35136644"
                           y3="2.7828"
                           yFract="0.31482368"
                           z3="2.79824"
                           zFract="0.33817523"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24323"
                           xFract="0.48004502"
                           y3="4.64167"
                           yFract="0.52512132"
                           z3="4.21495"
                           zFract="0.50938865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07596"
                           xFract="0.34798945"
                           y3="2.59544"
                           yFract="0.29362727"
                           z3="5.47802"
                           zFract="0.66203424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22306"
                           xFract="0.47776315"
                           y3="4.57654"
                           yFract="0.51775304"
                           z3="6.66712"
                           zFract="0.80574035"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.71387"
                           xFract="0.30702549"
                           y3="6.07867"
                           yFract="0.68769198"
                           z3="8.24385"
                           zFract="0.99629264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42762"
                           xFract="0.50090542"
                           y3="7.19882"
                           yFract="0.81441677"
                           z3="1.29256"
                           zFract="0.15620954"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.64505"
                           xFract="0.29923975"
                           y3="6.19695"
                           yFract="0.70107323"
                           z3="2.80858"
                           zFract="0.33942485"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.59289"
                           xFract="0.51960275"
                           y3="7.22194"
                           yFract="0.81703238"
                           z3="4.17948"
                           zFract="0.505102"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.69064"
                           xFract="0.30439743"
                           y3="6.17348"
                           yFract="0.69841802"
                           z3="5.41294"
                           zFract="0.65416914"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.41209"
                           xFract="0.49914848"
                           y3="7.07295"
                           yFract="0.80017685"
                           z3="6.7260"
                           zFract="0.81285616"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.8144"
                           xFract="0.65779459"
                           y3="8.79621"
                           yFract="0.99513267"
                           z3="0.13437"
                           zFract="0.016239"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.04687"
                           xFract="0.79722637"
                           y3="1.60259"
                           yFract="0.18130418"
                           z3="1.4902"
                           zFract="0.18009489"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.94127"
                           xFract="0.67214765"
                           y3="8.55281"
                           yFract="0.96759634"
                           z3="2.75633"
                           zFract="0.33311029"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1560"
                           xFract="0.80957246"
                           y3="1.40785"
                           yFract="0.15927286"
                           z3="4.05406"
                           zFract="0.48994464"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.88401"
                           xFract="0.66566971"
                           y3="8.7996"
                           yFract="0.99551618"
                           z3="5.49159"
                           zFract="0.66367422"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.22628"
                           xFract="0.81752337"
                           y3="1.66577"
                           yFract="0.18845186"
                           z3="7.11777"
                           zFract="0.86020268"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.8483"
                           xFract="0.66162977"
                           y3="3.1760"
                           yFract="0.35930717"
                           z3="0.23003"
                           zFract="0.02779978"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.64913"
                           xFract="0.86536123"
                           y3="4.39779"
                           yFract="0.4975307"
                           z3="1.37081"
                           zFract="0.16566627"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.60868"
                           xFract="0.63452108"
                           y3="3.29098"
                           yFract="0.37231509"
                           z3="2.57631"
                           zFract="0.31135437"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.71638"
                           xFract="0.87296936"
                           y3="4.21889"
                           yFract="0.47729138"
                           z3="3.99841"
                           zFract="0.48321918"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.88702"
                           xFract="0.66601024"
                           y3="3.16953"
                           yFract="0.35857521"
                           z3="5.40613"
                           zFract="0.65334613"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.37085"
                           xFract="0.83387887"
                           y3="4.20499"
                           yFract="0.47571885"
                           z3="6.89729"
                           zFract="0.83355704"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.90454"
                           xFract="0.66799231"
                           y3="5.7599"
                           yFract="0.6516289"
                           z3="8.24982"
                           zFract="0.99701413"/>
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                           id="a50"
                           x3="7.60099"
                           xFract="0.85991506"
                           y3="7.36086"
                           yFract="0.83274868"
                           z3="1.24923"
                           zFract="0.15097299"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.18602"
                           xFract="0.6998367"
                           y3="5.77416"
                           yFract="0.65324216"
                           z3="2.97939"
                           zFract="0.36006773"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.47416"
                           xFract="0.84556653"
                           y3="7.4511"
                           yFract="0.84295771"
                           z3="4.30064"
                           zFract="0.51974453"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.0892"
                           xFract="0.68888326"
                           y3="5.77712"
                           yFract="0.65357703"
                           z3="5.39436"
                           zFract="0.65192369"/>
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                           id="a54"
                           x3="7.25656"
                           xFract="0.82094901"
                           y3="7.30234"
                           yFract="0.82612819"
                           z3="7.06017"
                           zFract="0.85324155"/>
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                     <bond atomRefs2="a28 a51" order="S"/>
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                     <bond atomRefs2="a31 a36" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a35" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
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                     <bond atomRefs2="a36 a41" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
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               <molecule id="calculation.position.999">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="8.79344"
                           xFract="0.99481929"
                           y3="0.20749"
                           yFract="0.02347375"
                           z3="8.24513"
                           zFract="0.99644733"/>
                     <atom elementType="Cu"
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                           x3="1.65499"
                           xFract="0.1872323"
                           y3="1.24325"
                           yFract="0.14065134"
                           z3="1.25526"
                           zFract="0.15170173"/>
                     <atom elementType="Cu"
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                           x3="8.6955"
                           xFract="0.98373914"
                           y3="0.03438"
                           yFract="0.00388948"
                           z3="2.79177"
                           zFract="0.33739332"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.38789"
                           xFract="0.15701475"
                           y3="1.45318"
                           yFract="0.16440113"
                           z3="4.11788"
                           zFract="0.49765747"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.5977"
                           xFract="0.97267484"
                           y3="0.26035"
                           yFract="0.02945391"
                           z3="5.64126"
                           zFract="0.68176226"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72268"
                           xFract="0.1948902"
                           y3="1.25709"
                           yFract="0.14221708"
                           z3="6.94279"
                           zFract="0.83905585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.31313"
                           xFract="0.03542502"
                           y3="2.87426"
                           yFract="0.32517073"
                           z3="8.20112"
                           zFract="0.99112859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28666"
                           xFract="0.1455624"
                           y3="4.43143"
                           yFract="0.50133646"
                           z3="1.47692"
                           zFract="0.17848997"/>
                     <atom elementType="Cu"
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                           x3="0.07148"
                           xFract="0.00808667"
                           y3="2.61626"
                           yFract="0.29598268"
                           z3="2.55058"
                           zFract="0.30824482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.58592"
                           xFract="0.17941827"
                           y3="4.32194"
                           yFract="0.48894964"
                           z3="4.12545"
                           zFract="0.49857232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.1631"
                           xFract="0.01845183"
                           y3="2.93268"
                           yFract="0.3317799"
                           z3="5.56598"
                           zFract="0.67266446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67547"
                           xFract="0.18954924"
                           y3="4.42868"
                           yFract="0.50102534"
                           z3="6.71586"
                           zFract="0.81163071"/>
                     <atom elementType="Cu"
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                           xFract="0.00768166"
                           y3="5.74676"
                           yFract="0.65014235"
                           z3="8.15734"
                           zFract="0.98583766"/>
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                           xFract="0.15786776"
                           y3="7.71254"
                           yFract="0.87253493"
                           z3="1.28027"
                           zFract="0.15472426"/>
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                           x3="8.82981"
                           xFract="0.9989339"
                           y3="5.98917"
                           yFract="0.67756667"
                           z3="2.82912"
                           zFract="0.34190717"/>
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                           xFract="0.13593826"
                           y3="7.44594"
                           yFract="0.84237395"
                           z3="4.29925"
                           zFract="0.51957655"/>
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                           xFract="0.98717609"
                           y3="5.84073"
                           yFract="0.66077336"
                           z3="5.57474"
                           zFract="0.67372313"/>
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                           x3="1.19173"
                           xFract="0.13482278"
                           y3="7.55724"
                           yFract="0.85496554"
                           z3="6.9019"
                           zFract="0.83411418"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.16444"
                           xFract="0.35799937"
                           y3="8.6727"
                           yFract="0.98115974"
                           z3="8.0463"
                           zFract="0.97241816"/>
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                           xFract="0.52598792"
                           y3="1.35103"
                           yFract="0.1528447"
                           z3="1.5349"
                           zFract="0.18549702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.9622"
                           xFract="0.33511956"
                           y3="8.73591"
                           yFract="0.98831081"
                           z3="2.94897"
                           zFract="0.35639138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.45606"
                           xFract="0.5041229"
                           y3="1.3406"
                           yFract="0.15166473"
                           z3="4.05332"
                           zFract="0.48985521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.96748"
                           xFract="0.33571689"
                           y3="8.74643"
                           yFract="0.98950096"
                           z3="5.54645"
                           zFract="0.6703042"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.52292996"
                           y3="1.59524"
                           yFract="0.18047266"
                           z3="7.05996"
                           zFract="0.85321617"/>
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                           xFract="0.3372487"
                           y3="3.06385"
                           yFract="0.34661942"
                           z3="0.03612"
                           zFract="0.0043652"/>
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                           xFract="0.46339765"
                           y3="4.77732"
                           yFract="0.54046768"
                           z3="1.37518"
                           zFract="0.1661944"/>
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                           xFract="0.35047948"
                           y3="2.78643"
                           yFract="0.31523435"
                           z3="2.79114"
                           zFract="0.33731718"/>
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                           xFract="0.48128494"
                           y3="4.63098"
                           yFract="0.52391194"
                           z3="4.21123"
                           zFract="0.50893908"/>
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                           xFract="0.34789216"
                           y3="2.58965"
                           yFract="0.29297224"
                           z3="5.47029"
                           zFract="0.66110005"/>
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                           xFract="0.47837971"
                           y3="4.57136"
                           yFract="0.51716701"
                           z3="6.67566"
                           zFract="0.80677243"/>
                     <atom elementType="Cu"
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                           xFract="0.3068162"
                           y3="6.07593"
                           yFract="0.687382"
                           z3="8.25051"
                           zFract="0.99709752"/>
                     <atom elementType="Cu"
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                           xFract="0.50079342"
                           y3="7.19086"
                           yFract="0.81351624"
                           z3="1.28875"
                           zFract="0.15574909"/>
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                           yFract="0.70195453"
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                           yFract="0.81767384"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a39" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a52" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a51" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a49" order="S"/>
                     <bond atomRefs2="a48 a53" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;s8;s4s6s7s10;s7s10s11;s12;;;;;s13s16;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s10s27;s4s6s10s12s22s24s27s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s15s43;s20s26s27s28s38s43s44;s15s17s44;s22s24s28s30s40s42s46;s17s42s47;s30s36s48;s15s37s39;s15s28s34s44s45s46;s15s17s39s41s51;s17s28s30s34s36s46s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.1000">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.839233501</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.274526679</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="8.7884"
                           xFract="0.99424911"
                           y3="0.20065"
                           yFract="0.02269993"
                           z3="8.25295"
                           zFract="0.9973924"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.64428"
                           xFract="0.18602065"
                           y3="1.2492"
                           yFract="0.14132447"
                           z3="1.2495"
                           zFract="0.15100562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="8.68145"
                           xFract="0.98214964"
                           y3="0.03213"
                           yFract="0.00363493"
                           z3="2.80394"
                           zFract="0.3388641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.39818"
                           xFract="0.15817887"
                           y3="1.44385"
                           yFract="0.16334561"
                           z3="4.10627"
                           zFract="0.49625437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="8.59903"
                           xFract="0.9728253"
                           y3="0.26728"
                           yFract="0.03023792"
                           z3="5.65005"
                           zFract="0.68282456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71546"
                           xFract="0.19407339"
                           y3="1.26292"
                           yFract="0.14287664"
                           z3="6.93701"
                           zFract="0.83835732"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.30824"
                           xFract="0.0348718"
                           y3="2.88012"
                           yFract="0.32583368"
                           z3="8.19564"
                           zFract="0.99046632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.28027"
                           xFract="0.14483948"
                           y3="4.43576"
                           yFract="0.50182632"
                           z3="1.48616"
                           zFract="0.17960665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07739"
                           xFract="0.00875528"
                           y3="2.60343"
                           yFract="0.29453119"
                           z3="2.54596"
                           zFract="0.30768648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.56495"
                           xFract="0.17704589"
                           y3="4.33167"
                           yFract="0.49005041"
                           z3="4.10275"
                           zFract="0.49582897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.16591"
                           xFract="0.01876973"
                           y3="2.93612"
                           yFract="0.33216907"
                           z3="5.55608"
                           zFract="0.67146801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68405"
                           xFract="0.19051991"
                           y3="4.4419"
                           yFract="0.50252095"
                           z3="6.71393"
                           zFract="0.81139747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0675"
                           xFract="0.00763641"
                           y3="5.73354"
                           yFract="0.64864674"
                           z3="8.15825"
                           zFract="0.98594763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.40414"
                           xFract="0.15885314"
                           y3="7.70116"
                           yFract="0.87124749"
                           z3="1.29279"
                           zFract="0.15623734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="8.8262"
                           xFract="0.99852549"
                           y3="5.99838"
                           yFract="0.67860861"
                           z3="2.83956"
                           zFract="0.34316887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.19785"
                           xFract="0.13551514"
                           y3="7.44959"
                           yFract="0.84278688"
                           z3="4.32685"
                           zFract="0.52291209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="8.71036"
                           xFract="0.98542029"
                           y3="5.83791"
                           yFract="0.66045433"
                           z3="5.58374"
                           zFract="0.6748108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.1941"
                           xFract="0.1350909"
                           y3="7.54651"
                           yFract="0.85375163"
                           z3="6.88139"
                           zFract="0.83163548"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="3.17155"
                           xFract="0.35880374"
                           y3="8.67677"
                           yFract="0.98162018"
                           z3="8.04899"
                           zFract="0.97274325"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.65817"
                           xFract="0.526988"
                           y3="1.34021"
                           yFract="0.15162061"
                           z3="1.54136"
                           zFract="0.18627772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.95614"
                           xFract="0.33443398"
                           y3="8.7170"
                           yFract="0.98617148"
                           z3="2.95916"
                           zFract="0.35762287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.4548"
                           xFract="0.50398035"
                           y3="1.33409"
                           yFract="0.15092825"
                           z3="4.05063"
                           zFract="0.48953012"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.98143"
                           xFract="0.33729508"
                           y3="8.74498"
                           yFract="0.98933691"
                           z3="5.54596"
                           zFract="0.67024498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.62271"
                           xFract="0.52297634"
                           y3="1.59703"
                           yFract="0.18067517"
                           z3="7.06325"
                           zFract="0.85361378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.98273"
                           xFract="0.33744215"
                           y3="3.06785"
                           yFract="0.34707195"
                           z3="0.03044"
                           zFract="0.00367876"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.09792"
                           xFract="0.46360581"
                           y3="4.77285"
                           yFract="0.53996198"
                           z3="1.38032"
                           zFract="0.16681558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.08916"
                           xFract="0.34948279"
                           y3="2.79088"
                           yFract="0.31573778"
                           z3="2.78349"
                           zFract="0.33639266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.26442"
                           xFract="0.48244228"
                           y3="4.62021"
                           yFract="0.52269351"
                           z3="4.20669"
                           zFract="0.50839041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.07402"
                           xFract="0.34776997"
                           y3="2.58548"
                           yFract="0.29250048"
                           z3="5.46278"
                           zFract="0.66019245"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23412"
                           xFract="0.47901439"
                           y3="4.56586"
                           yFract="0.51654479"
                           z3="6.68499"
                           zFract="0.80789999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.70964"
                           xFract="0.30654694"
                           y3="6.07302"
                           yFract="0.68705279"
                           z3="8.25662"
                           zFract="0.99783593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="4.42573"
                           xFract="0.5006916"
                           y3="7.18342"
                           yFract="0.81267454"
                           z3="1.28603"
                           zFract="0.15542037"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="2.66203"
                           xFract="0.30116073"
                           y3="6.21191"
                           yFract="0.70276569"
                           z3="2.82643"
                           zFract="0.34158208"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="4.56648"
                           xFract="0.51661493"
                           y3="7.23312"
                           yFract="0.8182972"
                           z3="4.16866"
                           zFract="0.50379438"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="2.68517"
                           xFract="0.3037786"
                           y3="6.16212"
                           yFract="0.69713285"
                           z3="5.41693"
                           zFract="0.65465134"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="4.43278"
                           xFract="0.50148918"
                           y3="7.09008"
                           yFract="0.8021148"
                           z3="6.7240"
                           zFract="0.81261446"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="5.81267"
                           xFract="0.65759887"
                           y3="8.77661"
                           yFract="0.99291528"
                           z3="0.13039"
                           zFract="0.015758"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="7.05707"
                           xFract="0.79838031"
                           y3="1.6072"
                           yFract="0.18182572"
                           z3="1.47544"
                           zFract="0.17831111"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="5.96806"
                           xFract="0.67517845"
                           y3="8.53823"
                           yFract="0.96594688"
                           z3="2.77028"
                           zFract="0.33479619"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="7.1471"
                           xFract="0.80856558"
                           y3="1.41943"
                           yFract="0.16058293"
                           z3="4.05494"
                           zFract="0.49005099"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="5.85085"
                           xFract="0.66191825"
                           y3="8.79591"
                           yFract="0.99509873"
                           z3="5.50356"
                           zFract="0.66512082"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.23578"
                           xFract="0.81859813"
                           y3="1.69369"
                           yFract="0.19161051"
                           z3="7.11638"
                           zFract="0.86003469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="5.81629"
                           xFract="0.65800841"
                           y3="3.20124"
                           yFract="0.36216262"
                           z3="0.1998"
                           zFract="0.0241464"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="7.66136"
                           xFract="0.86674484"
                           y3="4.39667"
                           yFract="0.49740399"
                           z3="1.36827"
                           zFract="0.16535931"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.58726"
                           xFract="0.63209779"
                           y3="3.29329"
                           yFract="0.37257642"
                           z3="2.57315"
                           zFract="0.31097247"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="7.72511"
                           xFract="0.873957"
                           y3="4.22022"
                           yFract="0.47744185"
                           z3="3.99967"
                           zFract="0.48337145"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.87263"
                           xFract="0.66438227"
                           y3="3.16954"
                           yFract="0.35857634"
                           z3="5.4222"
                           zFract="0.65528824"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="7.36814"
                           xFract="0.83357228"
                           y3="4.21701"
                           yFract="0.4770787"
                           z3="6.87775"
                           zFract="0.83119558"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="5.9231"
                           xFract="0.67009204"
                           y3="5.7590"
                           yFract="0.65152708"
                           z3="8.25178"
                           zFract="0.997251"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.59667"
                           xFract="0.85942633"
                           y3="7.37263"
                           yFract="0.83408024"
                           z3="1.27592"
                           zFract="0.15419855"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="6.19612"
                           xFract="0.70097933"
                           y3="5.7946"
                           yFract="0.65555458"
                           z3="2.96743"
                           zFract="0.35862233"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.48174"
                           xFract="0.84642407"
                           y3="7.45376"
                           yFract="0.84325864"
                           z3="4.28138"
                           zFract="0.51741691"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="6.11275"
                           xFract="0.69154752"
                           y3="5.77772"
                           yFract="0.65364491"
                           z3="5.35882"
                           zFract="0.64762858"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="7.28943"
                           xFract="0.82466766"
                           y3="7.31239"
                           yFract="0.82726517"
                           z3="7.0773"
                           zFract="0.85531176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a25" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a3 a40" order="S"/>
                     <bond atomRefs2="a4 a27" order="S"/>
                     <bond atomRefs2="a4 a29" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a42" order="S"/>
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                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a52 a53" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu54">
                     <atomArray count="54" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3431.483999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;s8;s4s6s7s10;s7s10s11;s12;;;;;s13s16;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s15s43;s20s26s27s28s38s43s44;s15s17s44;s24s28s30s40s42s46;s17s42s47;s30s36s48;s15s37s39;s15s28s34s44s45s46;s15s17s39s41s51;s17s28s30s34s36s46s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                        id="a26"
                        x3="4.09792"
                        xFract="0.46360581"
                        y3="4.77285"
                        yFract="0.53996198"
                        z3="1.38032"
                        zFract="0.16681558"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.08916"
                        xFract="0.34948279"
                        y3="2.79088"
                        yFract="0.31573778"
                        z3="2.78349"
                        zFract="0.33639266"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.26442"
                        xFract="0.48244228"
                        y3="4.62021"
                        yFract="0.52269351"
                        z3="4.20669"
                        zFract="0.50839041"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.07402"
                        xFract="0.34776997"
                        y3="2.58548"
                        yFract="0.29250048"
                        z3="5.46278"
                        zFract="0.66019245"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.23412"
                        xFract="0.47901439"
                        y3="4.56586"
                        yFract="0.51654479"
                        z3="6.68499"
                        zFract="0.80789999"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.70964"
                        xFract="0.30654694"
                        y3="6.07302"
                        yFract="0.68705279"
                        z3="8.25662"
                        zFract="0.99783593"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.42573"
                        xFract="0.5006916"
                        y3="7.18342"
                        yFract="0.81267454"
                        z3="1.28603"
                        zFract="0.15542037"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.66203"
                        xFract="0.30116073"
                        y3="6.21191"
                        yFract="0.70276569"
                        z3="2.82643"
                        zFract="0.34158208"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.56648"
                        xFract="0.51661493"
                        y3="7.23312"
                        yFract="0.8182972"
                        z3="4.16866"
                        zFract="0.50379438"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.68517"
                        xFract="0.3037786"
                        y3="6.16212"
                        yFract="0.69713285"
                        z3="5.41693"
                        zFract="0.65465134"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.43278"
                        xFract="0.50148918"
                        y3="7.09008"
                        yFract="0.8021148"
                        z3="6.7240"
                        zFract="0.81261446"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.81267"
                        xFract="0.65759887"
                        y3="8.77661"
                        yFract="0.99291528"
                        z3="0.13039"
                        zFract="0.015758"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="7.05707"
                        xFract="0.79838031"
                        y3="1.6072"
                        yFract="0.18182572"
                        z3="1.47544"
                        zFract="0.17831111"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.96806"
                        xFract="0.67517845"
                        y3="8.53823"
                        yFract="0.96594688"
                        z3="2.77028"
                        zFract="0.33479619"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.1471"
                        xFract="0.80856558"
                        y3="1.41943"
                        yFract="0.16058293"
                        z3="4.05494"
                        zFract="0.49005099"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.85085"
                        xFract="0.66191825"
                        y3="8.79591"
                        yFract="0.99509873"
                        z3="5.50356"
                        zFract="0.66512082"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.23578"
                        xFract="0.81859813"
                        y3="1.69369"
                        yFract="0.19161051"
                        z3="7.11638"
                        zFract="0.86003469"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.81629"
                        xFract="0.65800841"
                        y3="3.20124"
                        yFract="0.36216262"
                        z3="0.1998"
                        zFract="0.0241464"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.66136"
                        xFract="0.86674484"
                        y3="4.39667"
                        yFract="0.49740399"
                        z3="1.36827"
                        zFract="0.16535931"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.58726"
                        xFract="0.63209779"
                        y3="3.29329"
                        yFract="0.37257642"
                        z3="2.57315"
                        zFract="0.31097247"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.72511"
                        xFract="0.873957"
                        y3="4.22022"
                        yFract="0.47744185"
                        z3="3.99967"
                        zFract="0.48337145"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.87263"
                        xFract="0.66438227"
                        y3="3.16954"
                        yFract="0.35857634"
                        z3="5.4222"
                        zFract="0.65528824"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.36814"
                        xFract="0.83357228"
                        y3="4.21701"
                        yFract="0.4770787"
                        z3="6.87775"
                        zFract="0.83119558"/>
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                        id="a49"
                        x3="5.9231"
                        xFract="0.67009204"
                        y3="5.7590"
                        yFract="0.65152708"
                        z3="8.25178"
                        zFract="0.997251"/>
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                        id="a50"
                        x3="7.59667"
                        xFract="0.85942633"
                        y3="7.37263"
                        yFract="0.83408024"
                        z3="1.27592"
                        zFract="0.15419855"/>
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                        id="a51"
                        x3="6.19612"
                        xFract="0.70097933"
                        y3="5.7946"
                        yFract="0.65555458"
                        z3="2.96743"
                        zFract="0.35862233"/>
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                        id="a52"
                        x3="7.48174"
                        xFract="0.84642407"
                        y3="7.45376"
                        yFract="0.84325864"
                        z3="4.28138"
                        zFract="0.51741691"/>
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                        id="a53"
                        x3="6.11275"
                        xFract="0.69154752"
                        y3="5.77772"
                        yFract="0.65364491"
                        z3="5.35882"
                        zFract="0.64762858"/>
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                        id="a54"
                        x3="7.28943"
                        xFract="0.82466766"
                        y3="7.31239"
                        yFract="0.82726517"
                        z3="7.0773"
                        zFract="0.85531176"/>
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                  <bond atomRefs2="a1 a42" order="S"/>
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                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
               </bondArray>
               <formula concise="Cu54">
                  <atomArray count="54" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3431.483999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/54Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s1;;s6;;s2s4s8;s8;s4s6s7s10;s7s10s11;s12;;;;;s13s16;s18;;s14s16;s20;s16s18s19s21;;s2s8;s25;s2s4s10s20s22s26;s27;s4s6s10s12s22s24s27s28;s12s28s29;s12s13s18s19s30;s26;s8s10s14s16s21s26s28s32;s21s23s28s33;s10s12s16s18s23s28s30s33s34;s19s23s30s31s34s35;s32;s3s20;s32s34s37;s3s5s38;s34s36;s1s5s24;s20s26s38;s15s43;s20s26s27s28s38s43s44;s15s17s44;s24s28s30s40s42s46;s17s42s47;s30s36s48;s15s37s39;s15s28s34s44s45s46;s15s17s39s41s51;s17s28s30s34s36s46s47s48s51s52;s17s41s49s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
